diff --git a/2_training/forces/_phonopy_freqs_ref.json b/2_training/forces/_phonopy_freqs_ref.json new file mode 100644 index 0000000000000000000000000000000000000000..9d547753243fef4acee18cb923e44ffe2899b78c --- /dev/null +++ b/2_training/forces/_phonopy_freqs_ref.json @@ -0,0 +1 @@ +{"freqs_thz": [-5.071348346591493e-06, -5.0571868184352274e-06, -5.0503301252131834e-06, 39.27552568172627, 39.27552568172628, 39.275525681726286]} \ No newline at end of file diff --git a/2_training/forces/_phonopy_launcher.py b/2_training/forces/_phonopy_launcher.py new file mode 100644 index 0000000000000000000000000000000000000000..b291cd89217f1196e00a70a3be0342b90e9266f2 --- /dev/null +++ b/2_training/forces/_phonopy_launcher.py @@ -0,0 +1,44 @@ +import json, numpy as np +import phonopy +from phonopy.structure.atoms import PhonopyAtoms +from nequip.ase import NequIPCalculator +from ase import Atoms +from ase.io import read as ase_read + +uc = ase_read('/home/apolyukhin/Development/epc_ml/example/diamond/1_data_prepare/scf.in', format='espresso-in') +calc = NequIPCalculator.from_compiled_model( + '/home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/diamond_ase_ref.nequip.pt2', device='cuda', chemical_species_to_atom_type_map=True) + +sc_matrix = [[4, 0, 0], [0, 4, 0], [0, 0, 4]] +ph = phonopy.Phonopy( + unitcell=PhonopyAtoms( + symbols=uc.get_chemical_symbols(), + cell=uc.get_cell(), + scaled_positions=uc.get_scaled_positions(), + ), + supercell_matrix=sc_matrix, + primitive_matrix='auto', +) +ph.generate_displacements(distance=0.01) +supercells = ph.supercells_with_displacements +print(f' Phonopy: {len(supercells)} displacements ({len(supercells[0])} atoms each)') + +forces_list = [] +for i, sc in enumerate(supercells): + a = Atoms(symbols=sc.get_chemical_symbols(), + positions=sc.get_positions(), + cell=sc.get_cell(), pbc=True) + a.calc = calc + f = a.get_forces() + forces_list.append(f) + if (i + 1) % 5 == 0 or i == 0: + print(f' [{i+1}/{len(supercells)}] |F|max={np.abs(f).max():.4f} eV/A') + +ph.forces = forces_list +ph.produce_force_constants() +ph.run_qpoints([[0, 0, 0]], with_eigenvectors=False) +freqs_thz = ph.get_qpoints_dict()['frequencies'][0].tolist() + +with open('/home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/_phonopy_freqs_ref.json', 'w') as fp: + json.dump({'freqs_thz': freqs_thz}, fp) +print(f' Gamma freqs written to /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/_phonopy_freqs_ref.json') diff --git a/2_training/forces/dataset.xyz b/2_training/forces/dataset.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e9be32e18eee0782a609e8e51951ce4429d80ad0 --- /dev/null +++ b/2_training/forces/dataset.xyz @@ -0,0 +1,900 @@ +16 +Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2619.6320079006778 pbc="T T T" +C 0.00496707 -0.00138270 0.00647689 0.13451452 -0.23467138 -0.25516025 +C 0.90698047 0.88940845 0.88940871 -0.45467434 0.15231016 -0.21187005 +C 5.36629273 5.35817487 7.12930598 -0.60456690 -0.14667842 -0.01645173 +C 2.68067595 2.67061620 0.88709278 -0.10416032 0.35348596 0.42677863 +C 1.78591982 -0.01913278 1.76625106 -0.11201016 0.70736350 0.52458910 +C 2.66962748 0.88162176 2.67839281 0.19227849 -0.24536126 -0.06235519 +C 3.55792009 1.76937714 1.79815677 0.16580229 0.39662935 -0.62867203 +C 4.45649264 2.67592554 2.66100290 0.05111073 -0.28115360 0.46974487 +C -0.00544377 1.78460951 1.77199019 0.49125524 0.03246045 0.24192729 +C 0.89550700 2.66924385 2.67233335 -0.15334169 0.14122922 -0.00916882 +C 1.77748314 3.58552309 1.78336528 0.10715797 -0.99771137 -0.11992993 +C 2.66467303 4.46697587 2.66304189 0.57204860 -0.11848780 0.22367528 +C 1.78558890 1.76390335 3.55371853 -0.30143036 0.67638838 0.64306507 +C 2.67721895 2.68263498 4.46046417 0.05408858 -0.76169402 -0.88244054 +C 3.56584374 3.56398938 3.55221502 -0.06089198 0.25301029 0.35774782 +C 4.45155206 4.45414392 4.46932156 0.02281932 0.07288078 -0.70147902 +16 +Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2619.608100384893 pbc="T T T" +C 0.00343606 -0.01763053 0.00324084 -0.24230858 0.89408481 -0.10004013 +C 0.88789914 0.88498090 0.89786682 0.29681651 0.22934508 -0.75237763 +C 5.36081062 5.35981332 7.12560861 -0.49837463 -0.42399490 0.47830022 +C 2.67215806 2.67856281 0.90150542 0.33954363 -0.39203607 -0.40279331 +C 1.77870845 -0.00185663 1.77243688 0.10908887 0.19312079 0.87851549 +C 2.66328831 0.89987529 2.68881273 0.51697297 -0.54297969 -0.57429651 +C 3.56628034 1.79353550 1.78711663 -0.12644434 -0.56805387 0.22932991 +C 4.45229915 2.67886421 2.69063051 0.33742453 0.01609794 -0.84445221 +C -0.00035816 1.79914650 1.75730262 0.23479093 -0.71603661 1.07590611 +C 0.89996912 2.67612076 2.67226021 -0.41265016 -0.20882098 0.04579908 +C 1.78441782 3.54712461 1.78130334 -0.02379814 1.18922522 0.09087491 +C 2.67882134 4.47352943 2.67006762 -0.12431289 -0.36519323 -0.27080130 +C 1.77541515 1.77848271 3.57615445 0.31086554 0.11930618 -0.37317316 +C 2.67853784 2.66995260 4.46388309 -0.38223631 0.61526500 -0.56074397 +C 3.56797101 3.57668690 3.55997976 -0.26252775 -0.14026685 0.15701246 +C 4.45547390 4.45482947 4.44411520 -0.07284967 0.10093718 0.92294006 +16 +Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2619.5912565368067 pbc="T T T" +C 0.00296112 0.00261053 0.00005120 -0.48679026 0.10067725 0.40428764 +C 0.88940417 0.87759625 0.88754376 0.43930762 0.69839061 0.31477464 +C 5.34707344 5.34247764 7.13238791 0.11113753 0.42312664 0.03394526 +C 2.67929073 2.69411223 0.89349576 -0.36562877 -1.21039261 0.03043365 +C 1.78607569 -0.00074457 1.76431246 0.14255616 -0.16661090 0.99373079 +C 2.67498525 0.89235242 2.69988263 -0.19558725 0.20457326 -1.55752511 +C 3.56507673 1.78651557 1.78315316 0.06349188 -0.08061183 0.25226030 +C 4.44706371 2.68667840 2.68276967 0.76338632 -0.79559275 -0.70305922 +C 0.00791028 1.77440625 1.79752822 -0.46880436 -0.03592913 -0.38527381 +C 0.87773170 2.68111885 2.69715482 0.43485524 -0.47478912 -0.97527514 +C 1.77359484 3.56133749 1.78449676 0.42047326 0.08705528 0.18489351 +C 2.67021542 4.44324376 2.67593588 0.13511616 0.47361413 0.19251915 +C 1.77287701 1.78823600 3.55780609 0.59801804 -0.37050282 0.85583912 +C 2.69074956 2.66741774 4.45552990 -0.53724562 -0.01447326 0.29058055 +C 3.57513546 3.55469161 3.56927501 -0.29289506 0.36181943 0.04131610 +C 4.47182187 4.44267550 4.46059685 -0.76139089 0.79964558 0.02655282 +16 +Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2619.5960556729424 pbc="T T T" +C 0.00259893 0.00781822 -0.01236962 -0.06145351 -0.57600578 0.70206214 +C 0.87854563 0.89696940 0.89471981 0.84371765 -0.20107501 -0.35856595 +C 5.35300552 5.35396498 7.12720040 0.02257327 0.04863732 0.75499270 +C 2.67757282 2.67818094 0.88460659 0.04423456 -0.02915401 0.50248917 +C 1.80215781 0.00473830 1.77158713 -0.81750755 -0.17991174 0.58474934 +C 2.68181575 0.88200338 2.68312102 -0.11019187 0.51817316 -0.62254997 +C 3.57858640 1.77529333 1.79313396 -0.47151739 0.59902771 -0.22337343 +C 4.46287822 2.68347085 2.69421816 0.31096710 -0.34077879 -1.16729036 +C -0.00245390 1.77596273 1.77460500 0.09054401 0.32709435 0.75705575 +C 0.88359189 2.67447928 2.67866168 0.66932736 -0.04385198 -0.46841921 +C 1.78626713 3.57527217 1.78363012 -0.04455518 -0.46409307 0.20728269 +C 2.68978556 4.45610396 2.70245205 -0.73148020 0.12574011 -1.38400437 +C 1.78975692 1.77492861 3.55629148 -0.49617042 0.28275643 0.65656337 +C 2.68007489 2.67301562 4.46589054 -0.21535724 -0.18640095 -0.64568554 +C 3.57173269 3.56627202 3.55853250 -0.03900468 -0.10293982 0.95206733 +C 4.44360192 4.45428517 4.46731435 1.00587411 0.22278207 -0.24737340 +16 +Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2619.585583915173 pbc="T T T" +C 0.00214089 -0.01245739 0.00173178 0.04253481 0.75882416 0.13555273 +C 0.89560335 0.88291139 0.89328742 -0.11635250 0.08364651 0.12519530 +C 5.35108255 5.33907084 7.13757845 0.34871759 0.22265326 0.04591015 +C 2.68085805 2.68608088 0.90228807 0.00807918 -1.06237439 -0.41490553 +C 1.76972344 -0.00937823 1.78865041 1.07837643 0.41351893 0.07916147 +C 2.68038816 0.89690055 2.71377745 -0.38646783 -0.15532195 -1.54793875 +C 3.57270931 1.79485590 1.79304013 -0.20344711 -0.74492348 0.16693692 +C 4.46526427 2.67209752 2.68284004 0.07412519 -0.06892642 -0.28313849 +C -0.00772817 1.78113208 1.77864666 0.37450037 0.32456130 -0.31508755 +C 0.89256883 2.69839677 2.65657761 -0.18245019 -1.31925650 0.58564897 +C 1.79036276 3.55087318 1.77878084 -0.08692209 1.08753804 0.01221712 +C 2.68613965 4.45939323 2.66447276 -0.23752736 -0.07535290 0.36143607 +C 1.77634712 1.79029617 3.55969677 0.23989637 -0.01801290 0.55207446 +C 2.67741493 2.67570585 4.45223432 -0.19834399 0.20899736 -0.01744134 +C 3.58843982 3.57333962 3.54674880 -0.76554862 -0.20392765 0.99091800 +C 4.46061501 4.45213268 4.46727475 0.01082923 0.54835639 -0.47653901 +16 +Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2619.5807057299608 pbc="T T T" +C -0.00792516 -0.00114737 0.00504980 0.19529594 -0.01570919 -0.31278204 +C 0.90040774 0.87974723 0.88840510 -0.52810123 0.29743435 0.37563474 +C 5.34575102 5.34396729 7.15165513 0.26244444 -0.27629653 -0.86317242 +C 2.67930006 2.66264135 0.90092883 -0.32080106 0.64772262 -0.35115140 +C 1.80472168 0.01032458 1.76830644 -0.88214666 -0.72927805 0.71014698 +C 2.67040787 0.90441912 2.66817366 0.24153262 -0.46666546 0.34721272 +C 3.57143860 1.79124656 1.77423095 -0.19783439 -0.62874376 0.46067196 +C 4.45815505 2.64283766 2.66500647 0.56344414 1.48553959 0.65303658 +C -0.00252578 1.77102240 1.79982423 -0.01855643 0.15093771 -0.50113651 +C 0.87744870 2.67084977 2.67655762 0.56236813 -0.07849299 0.24970719 +C 1.79791287 3.55264178 1.79513183 -0.86395070 0.38825963 -0.13546634 +C 2.67535249 4.44893522 2.67987135 0.22177934 -0.16492991 0.48096723 +C 1.78549078 1.77749802 3.56769835 -0.51692206 0.29592382 0.10853943 +C 2.67139709 2.67638535 4.46537172 0.51637365 -0.45098661 -0.14152618 +C 3.58286061 3.55462225 3.58833061 -0.62247438 -0.07794920 -0.96737131 +C 4.43922960 4.45723267 4.46463371 1.38754838 -0.37676628 -0.11331037 +16 +Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2619.6543431425657 pbc="T T T" +C 0.00281004 -0.00622693 -0.00208111 -0.13408412 0.36372127 0.21509216 +C 0.88682012 0.88585637 0.90024606 0.20586524 0.19342418 -0.03658913 +C 5.35407066 5.34357154 7.14299675 -0.06746192 0.12896479 0.19546101 +C 2.67832319 2.68337879 0.89804640 0.02377706 -0.50585706 -0.09269345 +C 1.77521034 -0.00560192 1.79097315 0.44607966 0.21405575 -0.06441388 +C 2.68135393 0.89154102 2.67642343 -0.38272353 -0.16485715 0.16548707 +C 3.57977690 1.77758454 1.78897124 -0.64564594 0.39290433 0.00840828 +C 4.45672847 2.67307338 2.68623801 0.34102536 -0.27177678 -0.19064738 +C 0.00825406 1.79163524 1.79655489 -0.36649755 -0.41182869 -0.25745522 +C 0.89196022 2.68206974 2.67214772 0.24294339 -0.37482947 0.34540858 +C 1.78674182 3.56569897 1.78447003 0.01917915 0.27941270 0.13741627 +C 2.68120184 4.45056813 2.69617417 -0.20217082 0.36449235 -0.70851716 +C 1.77343998 1.77135836 3.57858136 0.67231549 0.71213290 -0.46300832 +C 2.68316692 2.68149139 4.46503399 -0.54153190 -0.55166643 0.13748415 +C 3.56687787 3.55802779 3.56775838 -0.00765032 0.28256745 0.34335350 +C 4.45197882 4.46850158 4.45727983 0.39658076 -0.65085963 0.26521352 +16 +Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2619.625123147844 pbc="T T T" +C -0.00825507 -0.00321385 0.00412943 0.46685212 0.04863115 -0.32468831 +C 0.88611288 0.88352783 0.89418686 0.02862230 0.44165196 -0.01760358 +C 5.35295028 5.34543120 7.12929034 -0.29450663 -0.11468719 0.10496122 +C 2.67757081 2.66076934 0.87767545 -0.18959863 0.35627484 0.58752356 +C 1.77631585 -0.00213458 1.78660915 0.33316961 0.43828098 -0.09962721 +C 2.69000373 0.90032677 2.67365098 -0.76582939 -0.30183916 0.41505311 +C 3.56681027 1.77347478 1.78331509 0.09290711 0.14590631 -0.37075607 +C 4.45586384 2.67847755 2.66697786 0.31347444 -0.51057298 0.11945325 +C 0.00519357 1.79882769 1.78241263 -0.29120225 -0.56443556 0.17773556 +C 0.89576730 2.68215172 2.67123794 0.06313372 -0.22941270 0.43497788 +C 1.78574099 3.56712631 1.78447684 0.03121603 -0.27465410 -0.15571019 +C 2.66752014 4.45899547 2.68023027 0.67194166 0.04554763 -0.44517874 +C 1.79801149 1.79309285 3.58853214 -0.61229384 -0.42259982 -0.96542447 +C 2.66757689 2.68397354 4.46058373 0.63578293 -0.16723619 0.12851922 +C 3.58889837 3.55891739 3.55860312 -1.18951987 0.29386900 0.14846430 +C 4.45275643 4.43751145 4.45349293 0.70585067 0.81527584 0.26230021 +16 +Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2619.564473049609 pbc="T T T" +C -0.00759122 0.00150402 0.00341765 0.68730478 -0.00815683 -0.10856591 +C 0.91051187 0.90125420 0.88598097 -1.01255821 -0.06077859 0.12998321 +C 5.34151641 5.35541981 7.12079843 0.83804039 0.16570870 0.49060990 +C 2.69356490 2.68704463 0.88705822 -1.02184607 -0.39086802 0.49640054 +C 1.76636885 0.01353868 1.78235487 0.92546900 -0.60091361 0.15340957 +C 2.68762853 0.87580571 2.66925646 -0.59556495 1.04214880 0.16299079 +C 3.56705266 1.78396987 1.77899952 0.24025119 -0.33455389 -0.22606769 +C 4.46497900 2.66457415 2.67382652 -0.72448243 0.67263585 -0.13060644 +C 0.00120286 1.78864460 1.79061625 0.14311435 -0.18679150 -0.17990814 +C 0.88050365 2.65990900 2.68802705 0.87511957 0.74474350 -0.25871994 +C 1.78682329 3.55951542 1.79901181 -0.37427565 0.30268711 -0.77089318 +C 2.67640704 4.47054334 2.67592554 -0.29466835 -0.58087777 -0.06705723 +C 1.80410776 1.80105357 3.56451073 -0.73212349 -1.11802491 0.23802410 +C 2.68496604 2.68170402 4.47243679 -0.54447633 0.05001466 -0.36404343 +C 3.55735107 3.57386097 3.57758456 0.34156812 -0.33865532 -0.58084280 +C 4.44116316 4.44691793 4.43835817 1.24912809 0.64168259 1.01528667 +16 +Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2619.5716631141977 pbc="T T T" +C -0.00269402 0.00717530 0.01502353 -0.26939260 -0.26553337 -0.86653337 +C 0.89249115 0.90803628 0.87794912 -0.48330410 -0.68608582 0.78540680 +C 5.33346665 5.34994502 7.13784127 0.93020831 0.03574195 -0.53326735 +C 2.67492320 2.65457596 0.89085900 -0.38268265 1.23333688 0.10432384 +C 1.77045540 0.00669683 1.78716606 0.42742835 -0.35531402 -0.38922920 +C 2.66585142 0.88661153 2.66465815 0.21756170 0.28138320 0.54564721 +C 3.56637367 1.79305148 1.77364302 -0.17632942 -0.41416891 0.53027715 +C 4.46379102 2.66994781 2.66732164 -0.57115077 0.63117500 0.49935062 +C -0.00107019 1.77314765 1.77796363 -0.41795563 0.76737796 0.49451720 +C 0.87977119 2.69489740 2.67560295 0.26426273 -0.70085835 -0.04857947 +C 1.77650300 3.56914007 1.78237681 0.27988836 0.19769761 0.30146249 +C 2.67304059 4.46489199 2.68282541 0.25676230 -0.71121810 -0.17033900 +C 1.77819517 1.77774193 3.56424993 -0.04074429 0.66126540 -0.07634920 +C 2.65223102 2.66009842 4.47241914 1.01004959 0.62945544 -0.68042630 +C 3.58345006 3.56450998 3.57276581 -0.95839044 0.16763806 0.15654837 +C 4.46186301 4.48953916 4.46994607 -0.08621093 -1.47189294 -0.65281007 +16 +Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2619.627998030801 pbc="T T T" +C -0.00127929 -0.00955529 -0.01606446 0.17726016 0.03129342 0.65540123 +C 0.89378481 0.88418664 0.87752765 -0.26330602 -0.24139173 0.82716282 +C 5.34403488 5.33968501 7.15087222 0.52070493 0.29685096 -0.36466410 +C 2.68406661 2.67517063 0.90654941 -0.34397056 -0.25896908 -0.42988864 +C 1.78427380 -0.00861273 1.79873134 0.11382793 -0.17592293 -0.79532947 +C 2.68063937 0.88137761 2.67334679 -0.49074822 0.12611935 0.24480075 +C 3.55824420 1.76967224 1.79276193 0.63386592 0.32966957 -0.22768774 +C 4.47784450 2.66126446 2.68088000 -0.93187465 0.30224334 0.06061378 +C -0.00650640 1.77862900 1.77757621 0.27992744 -0.22225037 0.17235758 +C 0.88311014 2.67573536 2.66694078 0.53604877 -0.50556961 0.12601676 +C 1.78620483 3.56649801 1.78111064 -0.37988118 -0.16259304 0.15265238 +C 2.66617452 4.45298268 2.68280422 0.20930717 0.17850046 -0.32049587 +C 1.78850941 1.77372474 3.56799371 -0.48577416 0.09744691 0.03142095 +C 2.68276412 2.65855632 4.46418399 -0.49351679 0.49028285 -0.33020436 +C 3.56037399 3.57270628 3.55936787 0.23211081 -0.83926347 0.34862220 +C 4.44070159 4.44247498 4.45923130 0.68601871 0.55355362 -0.15077830 +16 +Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2619.614360364299 pbc="T T T" +C 0.00259716 -0.00904328 0.00638583 -0.11865775 0.08547585 -0.35471701 +C 0.87513479 0.89108928 0.87964003 1.09346701 -0.10076801 0.53237929 +C 5.34398217 5.35097460 7.12539649 0.20882149 0.06896833 0.19372911 +C 2.67140466 2.68531310 0.88598122 -0.06714053 -0.72109037 0.44055050 +C 1.79185719 -0.01129716 1.78879821 -0.53821081 0.05071812 -0.59569247 +C 2.68966600 0.86703357 2.66728129 -0.28343700 0.71528559 0.00118605 +C 3.57277110 1.78146981 1.78721171 -0.19364786 0.03976650 -0.56378404 +C 4.45271053 2.67611622 2.67369360 0.22030070 0.03317830 0.09354115 +C 0.01167777 1.78604442 1.78687626 -0.50965818 -0.20218059 -0.51799036 +C 0.88763128 2.67037432 2.67092468 0.67430707 0.21511993 0.01661730 +C 1.78744477 3.56279056 1.78639804 -0.07232105 0.52806574 -0.41617000 +C 2.69600417 4.46746165 2.67199007 -0.95817216 -0.27825082 0.11367238 +C 1.79551219 1.77941947 3.54661915 -0.33220005 -0.26618206 0.37193004 +C 2.66516941 2.65654230 4.45523530 0.55107224 0.80272730 -0.01678520 +C 3.56718457 3.58376483 3.57026953 -0.09111788 -0.76578285 -0.20031525 +C 4.45655948 4.46704447 4.43663900 0.41659449 -0.20505045 0.90184800 +16 +Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2619.6060998037765 pbc="T T T" +C 0.00235603 0.00770875 -0.01478593 0.21649675 -0.10846949 0.66140656 +C 0.90318751 0.89513497 0.88759723 -0.19318352 -0.04018816 0.15897858 +C 5.35682824 5.37320748 7.13581944 -0.07087609 -1.09633713 -0.24419860 +C 2.67773248 2.67065656 0.88325164 0.14899884 0.49999417 0.12265787 +C 1.79180347 -0.00856077 1.78421579 -0.39966505 0.42008939 -0.02068119 +C 2.67047370 0.89653986 2.67858677 0.26971321 -0.34165168 -0.13114072 +C 3.57737572 1.77839998 1.78080142 -0.70184488 0.39055563 0.32162201 +C 4.44896271 2.67080739 2.67902337 0.59036360 0.40656127 -0.18951558 +C 0.00756978 1.77427862 1.79219619 0.23423377 0.45736012 -0.16593316 +C 0.90530645 2.67938456 2.69401815 -0.38127317 -0.33891963 -0.75787568 +C 1.77576221 3.55455390 1.76571306 0.70610135 0.56551568 1.04679684 +C 2.69021081 4.46529403 2.67469443 -0.61784639 -0.34099322 -0.16968877 +C 1.78629992 1.77224519 3.59145795 0.18519973 0.81311945 -0.66271782 +C 2.67654248 2.67634423 4.46600808 0.44186947 -0.17682538 0.02758564 +C 3.57181038 3.56923920 3.55909571 -0.28214116 0.13930603 0.49104261 +C 4.46346515 4.47757058 4.47220474 -0.14614620 -1.24911729 -0.48833910 +16 +Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2619.575450530992 pbc="T T T" +C 0.01593179 -0.00511210 -0.00989605 -0.56564989 0.11977669 0.44225771 +C 0.89049227 0.89230728 0.90269188 -0.04196017 -0.00185814 -0.36416247 +C 5.33357587 5.36579610 7.13242070 0.44586137 -0.94034669 0.18914637 +C 2.67098143 2.66512930 0.87520163 0.58302618 0.39307403 0.55615737 +C 1.79173184 0.00073322 1.77060068 -0.46416917 -0.37171046 0.68462080 +C 2.66229959 0.88839224 2.69194057 0.76553165 -0.30504507 -0.93415984 +C 3.56440455 1.76846862 1.78104279 -0.08957290 0.18647063 -0.15617170 +C 4.45602325 2.64828143 2.67470729 -0.28242501 1.32362970 -0.61071492 +C -0.00230937 1.79046214 1.80198983 0.09556538 -0.21136714 -0.91614437 +C 0.90301574 2.67256136 2.66418497 -0.07290572 0.37297185 0.30703048 +C 1.80923373 3.56759242 1.78363945 -0.82164909 -0.00798071 -0.68578962 +C 2.67500896 4.46073128 2.67380660 -0.07965307 0.21919898 0.05856281 +C 1.77776362 1.77803148 3.56667281 0.39286731 0.39300692 -0.05470950 +C 2.66981589 2.66812170 4.45981470 0.44221503 0.61876351 -0.26695879 +C 3.56445045 3.58204037 3.54049059 0.24950202 -0.90433298 0.97688414 +C 4.46966560 4.47121123 4.43801665 -0.55658340 -0.88425085 0.77415128 +16 +Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2619.6079477290164 pbc="T T T" +C -0.00342698 -0.00371452 -0.01407516 -0.18356528 0.33609861 0.73958098 +C 0.88397200 0.88064439 0.90927269 0.15916241 0.51254245 -0.91555765 +C 5.35985721 5.36321609 7.14121730 -0.65928540 -0.87638147 -0.17950987 +C 2.66395973 2.67000506 0.89664378 0.49943290 0.30819596 -0.49848519 +C 1.77127891 0.00712990 1.78109702 0.67563299 -0.30777301 0.29739012 +C 2.67150202 0.89885958 2.67969277 -0.10911432 0.09428471 -0.34424001 +C 3.56339060 1.79509349 1.77268961 0.14658817 -0.51614662 0.70487210 +C 4.46490989 2.68118115 2.67215478 -0.28939553 -0.07880255 0.16327001 +C 0.00326127 1.77098911 1.79274049 -0.41732854 0.15687439 -0.04353882 +C 0.88990105 2.67002297 2.68574037 -0.28702446 0.23353675 -0.70217270 +C 1.77645684 3.55291570 1.76793390 0.20705154 0.53810694 0.99404292 +C 2.68131029 4.44594610 2.69279813 -0.48354502 0.48710394 -0.69625248 +C 1.76268081 1.80046463 3.56911056 1.05153153 -0.76037736 0.19886952 +C 2.67428305 2.66980101 4.46274177 -0.07179552 0.31623375 0.07052205 +C 3.56662387 3.57803327 3.56814252 0.07724909 -0.80396478 0.18434149 +C 4.46025357 4.45511423 4.45818103 -0.31559431 0.36046908 0.02686727 +16 +Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2619.5941355014716 pbc="T T T" +C 0.00307790 -0.01710161 -0.01348193 -0.05322854 0.89274732 0.44939767 +C 0.89918268 0.89345868 0.88991013 -0.11213614 -0.59934395 0.09885896 +C 5.35068479 5.35397633 7.12860303 -0.01888219 -0.52413838 0.27004154 +C 2.66746718 2.67720861 0.88196630 0.35550556 -0.08857249 -0.01115705 +C 1.78758274 -0.01702595 1.79379176 0.03808268 0.75807468 -0.40654173 +C 2.67997628 0.89431045 2.68507727 -0.00274208 -0.27814412 -0.66094427 +C 3.58365512 1.79364396 1.76509133 -1.17222173 -0.40585936 0.88331677 +C 4.44595468 2.66900196 2.67551114 0.92942541 0.24246336 -0.13085173 +C 0.00517667 1.77624270 1.78536795 -0.26312450 -0.30608123 -0.11551740 +C 0.88419622 2.66913514 2.66118375 0.41474484 -0.14420373 0.32526938 +C 1.77426778 3.55348346 1.77374139 0.56568871 0.55655075 0.72180462 +C 2.68578678 4.44925656 2.70157405 -0.27660840 0.07038707 -1.06760453 +C 1.78843324 1.78534853 3.55841672 -0.04127162 -0.13935488 0.40820060 +C 2.68225336 2.66949380 4.45997057 -0.11398888 -0.02274785 0.13070620 +C 3.59260129 3.56603972 3.57849308 -1.15719723 -0.12731671 -0.02524439 +C 4.45171878 4.45840047 4.47645852 0.90795412 0.11553926 -0.86973465 +16 +Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2619.61878371119 pbc="T T T" +C -0.00626956 0.01812439 0.00707743 0.30873203 -0.81752221 0.00050959 +C 0.88612549 0.89807415 0.90147566 0.46796798 -0.48414717 -0.41667522 +C 5.35671852 5.33479815 7.12672925 -0.44851989 0.82268216 0.43829924 +C 2.67277500 2.67450602 0.89795686 0.05863995 0.07549302 -0.28530362 +C 1.78527715 -0.01335355 1.78730226 -0.21241692 0.75467876 0.15890273 +C 2.68135620 0.89734799 2.68605818 -0.22030327 -0.24600917 -0.51904682 +C 3.57533951 1.78809198 1.78279853 -0.48893148 -0.03882316 -0.00681111 +C 4.44214078 2.67954648 2.67732716 0.88430330 -0.39904644 0.08538766 +C 0.00271571 1.77073259 1.77268961 -0.13956674 0.88360473 0.60375571 +C 0.90228151 2.67485459 2.68206520 -0.74490445 0.14595594 -0.25525229 +C 1.78378347 3.56729782 1.79288299 -0.07798802 -0.08799939 -0.46328831 +C 2.67008981 4.45971154 2.67062755 0.32122580 -0.21209914 0.13846759 +C 1.77915514 1.78040845 3.56922179 0.30360294 0.40435603 -0.29055921 +C 2.67046285 2.68780786 4.44980439 0.13419725 -0.77224224 0.65396424 +C 3.56513171 3.56260316 3.58147009 -0.07526754 0.46656107 -0.78781747 +C 4.46071590 4.46906883 4.44389476 -0.07077119 -0.49544254 0.94546756 +16 +Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2619.6137304207073 pbc="T T T" +C 0.00267056 0.00889623 0.00082276 0.13760113 -0.20437811 -0.13767338 +C 0.90240485 0.88657723 0.90584344 -0.23012258 0.61510431 -0.99484562 +C 5.37348947 5.34687216 7.12954559 -0.82112587 0.48182958 0.26227167 +C 2.68978404 2.69104593 0.88652149 -0.46947362 -0.37875735 0.19633852 +C 1.77929841 -0.00281786 1.77005562 0.03257718 -0.06011782 0.78117734 +C 2.66606380 0.88170878 2.66757235 0.13597002 0.58076438 0.59955299 +C 3.56665338 1.78584238 1.79900525 -0.40586476 0.31041971 -0.34692733 +C 4.44876699 2.68509342 2.67311046 0.55553774 -0.42258285 0.47132687 +C -0.00049461 1.79024825 1.77227293 0.30750973 -0.33702138 0.70455174 +C 0.89557410 2.67691477 2.68017478 -0.10890427 0.35323965 -0.30486972 +C 1.78639198 3.59155329 1.77712271 -0.24555692 -0.97407649 0.19577211 +C 2.66994024 4.45251909 2.66969558 0.45240354 0.59011600 0.10511163 +C 1.77712624 1.79539036 3.58120551 -0.06116503 -0.59852094 -0.61597129 +C 2.66954274 2.66692666 4.46346464 0.25790979 0.44397778 -0.38265051 +C 3.56147823 3.57332978 3.56902960 0.05903615 -0.14775185 0.05914337 +C 4.44359310 4.47422557 4.47670923 0.40366800 -0.25224462 -0.59230890 +16 +Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2619.6097640890484 pbc="T T T" +C -0.00612781 -0.00387695 0.00285872 0.26060482 0.54915189 0.33236923 +C 0.89509462 0.89833545 0.91185219 -0.25042222 -0.29281279 -0.93250765 +C 5.34873106 5.34251750 7.12020746 0.03731418 0.47974621 0.85824799 +C 2.66794085 2.67491891 0.90969567 0.36722903 -0.04143566 -0.99276662 +C 1.77832406 0.00223799 1.78333602 0.69140440 0.27916896 0.07597665 +C 2.68713417 0.91701953 2.66994150 -0.42418387 -1.08955662 0.36380715 +C 3.56210602 1.79394183 1.79031913 0.80459984 -0.13218407 -0.29859031 +C 4.47721746 2.68108960 2.67165739 -0.95824106 0.02433113 0.30755036 +C 0.00590661 1.79458728 1.79170510 0.13632741 0.00593488 -0.12965385 +C 0.89682286 2.68591693 2.68694323 -0.07307567 -0.13820740 -0.12645359 +C 1.79732165 3.57348742 1.78182898 -0.50696675 -0.12845186 0.28562706 +C 2.67671728 4.47081549 2.66708102 0.16686236 -0.29638945 0.44486275 +C 1.78718700 1.77956677 3.56728773 0.21953451 0.44401660 0.10059934 +C 2.68803486 2.67716119 4.45921490 -0.54768841 0.14975783 0.07017906 +C 3.55340173 3.57446278 3.57345514 1.07362168 -0.09051573 -0.28475392 +C 4.48038289 4.45567266 4.46094189 -0.99692076 0.27744632 -0.07449338 +16 +Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2619.6194520228364 pbc="T T T" +C 0.00249375 0.01577466 -0.00095291 -0.17016905 -0.35443161 0.02766303 +C 0.89454022 0.89782899 0.89361607 -0.00456165 -0.27976932 0.10847849 +C 5.34603629 5.35244154 7.14473710 -0.30088991 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3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2618.7639733870747 pbc="T T T" +C 0.01928159 0.03987450 0.00589576 -0.75689814 -1.35967992 -0.64980162 +C 0.91302025 0.88905811 0.93495348 -1.31053172 0.58864045 -1.77532644 +C 5.33020866 5.40452878 7.13279601 0.64976511 -3.36635819 0.03984389 +C 2.63232693 2.67909349 0.87131862 2.36870826 0.64500188 0.17991765 +C 1.80871945 -0.01957871 1.77011464 -1.86124992 0.20322368 0.24119761 +C 2.61856402 0.87818091 2.60253386 3.17955460 1.22626815 3.63519594 +C 3.51948327 1.80631271 1.80707418 1.54918291 -1.15848792 -2.05527445 +C 4.47151415 2.64624093 2.67381896 -1.70071094 1.51189392 0.21453706 +C -0.00010795 1.74874917 1.82860209 0.25824455 1.00524265 -0.69725366 +C 0.91807105 2.66862136 2.67605695 -1.04520944 -0.10735852 0.96609527 +C 1.78975162 3.50574836 1.77608481 -0.97899579 3.03577099 0.13433634 +C 2.65479085 4.42870173 2.66681719 0.66237612 0.32500250 1.05104764 +C 1.83743072 1.80272557 3.54986504 -2.22693449 -0.60915786 1.06786035 +C 2.69242787 2.71723092 4.48648951 0.86294077 -2.87149260 -1.20046223 +C 3.56878923 3.54759224 3.58794698 0.70494229 1.73574995 -0.39591201 +C 4.47055494 4.48560622 4.47780565 -0.35518418 -0.80425917 -0.75600083 +16 +Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2618.7837144314544 pbc="T T T" +C 0.03148651 -0.01605715 0.03952189 -0.35819982 1.09453659 -1.62417353 +C 0.89767816 0.95400782 0.87107447 0.63385820 -2.64471888 0.46964871 +C 5.40257933 5.35643779 7.11445825 -2.80519487 1.08580486 0.52882628 +C 2.66073378 2.66563981 0.90447512 1.41765884 1.27046851 -0.03830585 +C 1.79918534 -0.01721108 1.78276953 -1.32141495 3.08915715 1.15593533 +C 2.73951828 0.94357630 2.68834006 -2.13154652 -2.77094185 1.07575878 +C 3.56814050 1.78710099 1.80190584 0.15291026 -0.24790716 -1.64443512 +C 4.42806663 2.66752897 2.62519275 1.68223370 1.23466512 2.28892021 +C 0.01197665 1.80291600 1.76900460 -0.39083254 0.02824589 0.05463854 +C 0.93896966 2.63847719 2.63131904 -1.69982956 1.96507883 2.64601935 +C 1.79023362 3.59841331 1.83401812 -0.15826587 -1.29587051 -2.68012376 +C 2.66148364 4.49111078 2.67409489 1.79608220 -0.80881105 0.19138992 +C 1.77832129 1.81001008 3.58657008 0.97844814 -1.18888969 -0.80359608 +C 2.62795840 2.71954660 4.50015329 2.15806309 -1.38990428 -1.89624959 +C 3.54823339 3.57887444 3.58182119 0.35171627 -0.27893705 -0.82945496 +C 4.46657054 4.44224117 4.43860182 -0.30568682 0.85802353 1.10520153 +16 +Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2618.3894859357356 pbc="T T T" +C -0.00076651 0.03518186 0.01630811 -0.18219411 -2.17090550 -1.89700833 +C 0.88063178 0.91490109 0.80629375 0.02491734 -0.89240151 3.89988110 +C 5.38496343 5.29830901 7.12312747 -1.69618708 2.89124665 -0.10747962 +C 2.64166027 2.63640970 0.92657482 1.76654535 1.71172221 -2.02981949 +C 1.76946920 0.01039520 1.78209256 0.30912387 0.04737748 -1.03046081 +C 2.68956158 0.89405469 2.63676055 -0.47537430 -0.47042339 1.28453271 +C 3.59688835 1.76868755 1.73680278 -2.87328440 2.61401784 3.64123752 +C 4.44590701 2.72027300 2.70075684 1.76761724 -1.69207537 -1.54705917 +C -0.01045952 1.77302254 1.77385110 1.18784659 1.27755576 -0.36604092 +C 0.95405246 2.68670841 2.68815139 -2.46094663 -0.09844656 -0.58609711 +C 1.81440863 3.57416414 1.77572892 -1.86593087 -0.36953634 0.75502304 +C 2.66935987 4.45660236 2.67413348 1.44052007 -0.20865823 -1.02026715 +C 1.80532904 1.78505847 3.58897959 -0.89549455 0.23812797 -2.19841117 +C 2.67282872 2.67760940 4.39880449 0.29094385 0.02268382 3.63754798 +C 3.59449020 3.57739489 3.59694056 -1.87602914 0.03733115 -1.62035493 +C 4.37186282 4.52140174 4.45456287 5.53792600 -2.93761651 -0.81522390 +16 +Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2618.869952076461 pbc="T T T" +C 0.03324553 -0.03119721 0.01838317 -1.44302227 1.85454088 1.07117399 +C 0.86014758 0.87303703 0.94917115 2.35090208 0.62479892 -1.35033550 +C 5.34477995 5.35702346 7.16010265 -0.77423536 0.22495080 0.03862801 +C 2.69012077 2.67976289 0.90269895 -0.65617076 -0.71531516 0.78918221 +C 1.85560253 -0.00172850 1.78953319 -3.09951972 0.65418690 1.05559541 +C 2.70676989 0.92491594 2.71086123 -0.57273251 -1.62739410 -0.39529238 +C 3.58616223 1.74920998 1.83250300 -0.48747392 1.38987677 -2.65984289 +C 4.42436018 2.68432943 2.65262197 2.26208585 -0.65590748 1.77795745 +C -0.00192422 1.79336298 1.79314077 -0.19252635 -0.57927134 0.90886583 +C 0.90440777 2.72366165 2.68885636 -0.28101347 -1.58119958 -0.63723021 +C 1.77617536 3.59592309 1.81918426 0.45988931 -0.37596307 -2.18166737 +C 2.63842195 4.47667241 2.69628540 0.78531964 -0.04322386 0.36743935 +C 1.77457322 1.82477130 3.56249873 0.12669939 -1.73224245 0.05119069 +C 2.67901757 2.67005803 4.45921768 -0.35687828 -0.40577605 1.09665544 +C 3.53411207 3.52379884 3.61483542 0.88017822 1.74289762 -3.24396616 +C 4.43334166 4.42900869 4.39414867 0.99849761 1.22504070 3.31164611 +16 +Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2618.627364064704 pbc="T T T" +C -0.01916885 -0.03969265 0.04926055 2.69955514 2.18002726 -1.57133914 +C 0.92204461 0.87110549 0.95932321 -1.21190107 1.70174915 -2.79392984 +C 5.37995349 5.34075545 7.05901843 -0.73349749 -0.78457377 2.68474172 +C 2.74397862 2.63356309 0.84238816 -3.44326249 -0.08884091 1.86701434 +C 1.81417734 0.07319267 1.82502832 -1.11624879 -3.29467605 -0.57113380 +C 2.69216757 0.90959276 2.70085269 0.42797600 -0.43428189 0.22987961 +C 3.58976829 1.79193589 1.78662630 0.31216832 -0.80482790 0.05919865 +C 4.45687274 2.65263130 2.66683006 0.42937211 2.01768439 0.83701195 +C -0.05078879 1.78054995 1.75384235 2.45279263 -0.07153686 1.75086418 +C 0.85864230 2.68064719 2.71701022 1.32537470 -1.08905628 -2.11558022 +C 1.81104975 3.51988532 1.75381132 -0.94422597 0.52046350 1.30245485 +C 2.70347331 4.42927580 2.66851139 -1.70445267 0.30391301 -1.33725681 +C 1.80000179 1.75444996 3.57016158 -1.77726917 1.44051955 0.68673810 +C 2.63522954 2.65720918 4.46834394 1.01827095 1.50864688 -0.37622455 +C 3.51921062 3.58021452 3.56641125 2.38092307 -1.45173780 0.97951669 +C 4.47532502 4.46546781 4.49967457 -0.11557500 -1.65347230 -1.63195601 +16 +Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2618.593041935061 pbc="T T T" +C 0.00375664 -0.01288214 0.00366887 0.44366102 0.69679704 0.41319703 +C 0.90804914 0.89321579 0.89296785 -0.80150140 0.43587726 -0.15061143 +C 5.32944089 5.33061348 7.09192245 2.04582281 0.02242209 1.49660022 +C 2.72773760 2.63793440 0.87096299 -4.09691511 2.09189752 -0.13611503 +C 1.76194785 0.02684784 1.77465167 2.05115400 -1.00648604 0.58611999 +C 2.71268254 0.87154537 2.68362017 -1.55100325 1.43907974 -0.89766816 +C 3.54193987 1.84785468 1.74787218 2.28075773 -3.69009827 1.75706877 +C 4.46804505 2.69426356 2.68766435 -0.25996333 -0.60047087 -1.82007446 +C -0.00555853 1.77960562 1.78481457 1.51222894 0.09481333 1.19807727 +C 0.88733996 2.70416667 2.74156584 1.61768972 -2.01362745 -2.84393396 +C 1.76677543 3.52590618 1.78085161 0.77105361 1.45341596 0.30389424 +C 2.75264154 4.43464012 2.72442387 -4.28798287 0.61106948 -3.54572305 +C 1.83383122 1.76689247 3.58406977 -1.68920319 0.09817608 -0.20111332 +C 2.72410228 2.66387650 4.45264293 -2.32377153 -0.20716390 0.88418297 +C 3.54955001 3.53655764 3.54752212 2.05016978 0.84013559 1.65658436 +C 4.42203215 4.45977283 4.43565129 2.23780357 -0.26583779 1.29951428 +16 +Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2618.7699269662717 pbc="T T T" +C 0.00701362 -0.04667676 0.00992632 -0.37685344 2.39412363 -0.06292983 +C 0.91675595 0.83193798 0.90297185 -1.34033005 1.80171240 0.71143536 +C 5.38733057 5.31421129 7.18417778 -2.13406491 1.33437820 -1.25589395 +C 2.68782073 2.65410001 0.89007710 0.04031929 -0.10408653 0.76608624 +C 1.80024998 0.00228011 1.79966280 -0.17267922 -1.80454447 -1.61879530 +C 2.64762993 0.89683093 2.63283870 1.66354228 -0.82253792 1.13759024 +C 3.56366351 1.75638301 1.76143432 1.18359321 1.57648649 1.39423633 +C 4.49583318 2.70798965 2.69352429 -1.08898403 -1.39157395 -0.04313002 +C -0.03276933 1.77400799 1.81989301 1.54195142 0.85858377 -2.28033684 +C 0.89600162 2.74483014 2.68704967 -0.64957356 -3.78848132 -1.11079831 +C 1.78926155 3.55772689 1.78750631 0.37951916 0.87638636 -0.04132870 +C 2.67067623 4.47999371 2.70395127 0.33815627 -0.46235320 -0.89863052 +C 1.75992046 1.74356317 3.51191425 1.28189553 2.31546892 1.32240456 +C 2.69049002 2.64214933 4.39416380 -0.20414491 0.83077831 2.08243200 +C 3.57865778 3.64179046 3.56681834 0.26630933 -3.69321059 -0.09831234 +C 4.48390521 4.46120521 4.45578364 -0.72865636 0.07886991 -0.00402892 +16 +Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2619.1526979717546 pbc="T T T" +C 0.02757223 -0.00870832 0.00802176 -1.02250839 0.43586312 -0.41077891 +C 0.90140100 0.87170730 0.92151140 -0.03989968 0.23662336 -0.81768702 +C 5.34525162 5.32782816 7.15009588 -0.34805296 1.15814802 -0.36688784 +C 2.64829631 2.67609579 0.89147645 1.18619131 -0.26613475 -0.68936372 +C 1.81607710 0.01424088 1.78274935 -0.99612500 -0.80119261 1.14549125 +C 2.69978325 0.93345627 2.69198446 -0.55057422 -1.81705341 -0.13463536 +C 3.56731094 1.74414505 1.75154685 -0.41521072 2.53606119 1.97013182 +C 4.44959378 2.65696478 2.66964110 0.48249678 0.71863265 0.10545899 +C 0.00169949 1.79939090 1.78138532 -0.11248170 -0.97368594 -0.01603829 +C 0.90634511 2.67718440 2.61598628 -0.70017521 0.58934107 2.29787563 +C 1.75532013 3.56267781 1.74720933 1.84887751 0.87476399 1.50576338 +C 2.69324810 4.50467291 2.71181313 -0.71376658 -1.89434415 -1.32461057 +C 1.77709699 1.82822199 3.57146029 0.24024244 -1.62665182 -0.69524872 +C 2.66513763 2.65684825 4.44967626 0.57771968 1.77265584 0.43714430 +C 3.55535497 3.57211280 3.57181744 0.68015299 -0.24243894 -0.35367185 +C 4.45884186 4.47185869 4.49446991 -0.11688626 -0.70058787 -2.65294256 +16 +Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2618.8226533809448 pbc="T T T" +C 0.02848655 -0.04454697 -0.07661764 -0.06817155 0.18919960 1.41070246 +C 0.91977963 0.85074362 0.88500713 -2.68680143 0.78158769 -0.82366715 +C 5.31539700 5.29644103 7.15024469 1.91549431 2.03798892 -1.27969955 +C 2.69802499 2.65795501 0.81401890 -0.56205240 -0.19513345 2.44468003 +C 1.76711291 0.01175419 1.73913283 1.02754647 -0.94662996 2.42891761 +C 2.68075111 0.89129081 2.69262889 -0.01011370 -0.60164612 -0.49767709 +C 3.57058784 1.75430820 1.81939739 -0.57700003 1.45451947 -2.07383114 +C 4.45399460 2.67443111 2.64725210 0.21714647 -0.32555888 1.08464812 +C -0.01329856 1.75695606 1.77831170 1.04946436 0.47320455 0.23109703 +C 0.94310136 2.63409327 2.62684331 -0.68332625 0.59275293 0.59500830 +C 1.82763531 3.56072055 1.76342790 -0.35956688 -0.68763439 -0.26022352 +C 2.70644729 4.44058203 2.73003058 -1.39284691 0.54466814 -2.81328999 +C 1.80383788 1.76886285 3.63171962 -0.38335294 0.69135684 -2.88124891 +C 2.65707878 2.69751323 4.46772926 1.62569280 -0.86660073 -0.01340240 +C 3.60605270 3.61384569 3.56796041 -1.23672766 -2.62918067 -0.04449065 +C 4.43614792 4.47254954 4.43841895 2.12461559 -0.51289366 2.49247685 +16 +Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2618.828932544378 pbc="T T T" +C 0.06040159 0.00409613 -0.01095968 -2.47261996 0.07593808 0.56953226 +C 0.89729049 0.85133635 0.86260173 1.06051651 1.96267741 1.77230180 +C 5.38651285 5.33079357 7.10259333 -1.38967828 1.47085987 2.49632837 +C 2.69134986 2.71082138 0.91331863 0.99545883 -1.94543790 -1.15234247 +C 1.81338157 -0.02270378 1.74084595 -0.00955937 0.88818773 1.66687392 +C 2.72029016 0.88206972 2.66772520 -0.94536600 0.58156143 -0.33239674 +C 3.60684620 1.80018718 1.79717687 -0.30169724 -0.25512605 0.18963051 +C 4.52370052 2.65594478 2.70308538 -2.03363758 1.50166478 -1.40199258 +C 0.00171034 1.79155806 1.82935423 0.23856197 0.15251097 -2.47251583 +C 0.90698526 2.69139904 2.70742542 0.10996922 -1.63017346 -1.40977480 +C 1.77255164 3.54182410 1.75215597 0.64125938 1.57103678 1.40370443 +C 2.61625944 4.52043673 2.64215413 3.36438409 -3.30441231 0.40043484 +C 1.77686267 1.77519571 3.57622255 2.03070858 0.23942149 -0.40158412 +C 2.69972247 2.70106456 4.44125800 0.06363766 -1.27604755 0.28139194 +C 3.56198672 3.57547773 3.55953963 1.08074416 0.52799427 -0.19778734 +C 4.50697068 4.47347974 4.48079679 -2.43268222 -0.56065552 -1.41180392 +16 +Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2617.300025161231 pbc="T T T" +C 0.03314413 0.05867359 0.00905109 -2.74143354 -2.59256815 -0.56099825 +C 0.82690836 0.91173440 0.85918231 2.35224060 2.13625447 3.07472785 +C 5.32406976 5.37981880 7.19591482 0.54718602 -0.90436614 -2.12865325 +C 2.67631372 2.69069180 0.97686092 1.89503115 -1.07055178 -3.93510934 +C 1.79553791 0.13008429 1.81177566 -2.54837780 -4.81572362 -3.03383624 +C 2.58721220 0.92941714 2.69430820 5.75791457 0.07531613 -0.75094784 +C 3.63148808 1.81715915 1.77657740 -3.02815152 -2.61340155 -1.18572055 +C 4.39753555 2.66479914 2.63272419 4.98195452 1.50890939 2.31371980 +C -0.02902605 1.81292908 1.86699553 -0.91399287 -1.19830327 -3.05445238 +C 0.91148369 2.61545611 2.69748044 -1.68298215 4.07152519 -1.08697034 +C 1.84333178 3.53651123 1.77679936 -2.21370667 1.19917102 1.65061991 +C 2.67598456 4.41950561 2.70766428 0.07447975 2.14697700 0.55384569 +C 1.77745288 1.80447677 3.52262574 0.45967848 -0.46817624 3.06008901 +C 2.65337738 2.71136921 4.44010886 1.15303512 0.25120795 2.36482435 +C 3.65334867 3.54701842 3.57823455 -4.67210842 -0.70441522 -1.47427815 +C 4.50537990 4.38783220 4.37070990 0.57923252 2.97814535 4.19313946 +16 +Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2617.071053591095 pbc="T T T" +C -0.07628293 0.06312915 -0.02759291 4.58678967 -1.37931339 1.33207012 +C 1.01965997 0.86353773 0.90097776 -4.33371098 2.06311400 -0.59212198 +C 5.42760611 5.45080526 7.23707592 -0.72430862 -4.07384819 -3.18522954 +C 2.73566857 2.72645327 0.92137646 -1.55530522 1.19112886 0.90445793 +C 1.82241829 -0.02755937 1.74259033 1.07990546 0.00338692 1.59214580 +C 2.67508160 0.88324080 2.65258893 -0.76235891 2.42462721 0.06804633 +C 3.60181961 1.83126534 1.78792047 -0.56859946 -2.47904206 -0.47239079 +C 4.53262701 2.61816576 2.66556716 -0.65716526 1.91960628 0.91239262 +C -0.03584117 1.69017344 1.77936626 4.62838345 3.45126813 -0.59448303 +C 0.88566266 2.75092263 2.70679082 -1.24722830 -2.12876047 -0.13904841 +C 1.73229073 3.65970499 1.84455179 1.13015281 -2.65082603 -2.15829320 +C 2.70435508 4.44742616 2.62727840 -1.01989563 0.14688179 3.81718050 +C 1.76488980 1.83793770 3.66122969 0.06086704 -1.43849121 -5.61849181 +C 2.75241252 2.65080771 4.40276947 -2.53748815 -1.63418516 3.85066348 +C 3.57404459 3.47857843 3.58315874 2.07520539 3.12544263 -3.69695746 +C 4.45137020 4.43544850 4.37901517 -0.15524328 1.45901042 3.98005944 +16 +Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2616.5231701524904 pbc="T T T" +C 0.02568004 -0.02663496 -0.05849577 -1.10752092 -0.07902855 2.23091584 +C 0.74813697 0.89037422 0.98036256 8.86464804 -3.89654998 -7.90924136 +C 5.43356341 5.32764580 7.10389002 -4.31729474 1.93768911 0.93592388 +C 2.69868885 2.62533097 0.90683973 -0.12770881 0.85599930 -2.20516855 +C 1.82180412 0.06134667 1.77849255 -3.98139359 -3.32426201 -0.18580831 +C 2.66506650 0.84785085 2.63390612 1.74437343 2.19752722 2.42138942 +C 3.55567630 1.80186851 1.82917943 1.49332335 -0.80105249 -1.63080570 +C 4.41859154 2.74988473 2.66169400 2.24380170 -2.73817415 1.22894004 +C -0.00106843 1.74613965 1.66228820 -2.04096754 3.79475353 8.43095571 +C 0.93595229 2.71209234 2.66118400 -0.18502669 -2.06913990 -0.50740024 +C 1.78684977 3.59279726 1.70537277 1.47230097 -2.49582135 3.22206344 +C 2.64879773 4.49846364 2.61253585 1.17082408 -2.32548980 1.58763943 +C 1.79817795 1.71567112 3.59032193 -0.47521850 1.82777054 -1.46414415 +C 2.67346811 2.59449369 4.51698730 -1.37026130 3.61174489 -4.28471216 +C 3.53027068 3.52648781 3.57702891 0.84837572 1.50042937 -0.49195536 +C 4.51618219 4.40795925 4.46183451 -4.23225572 2.00360425 -1.37859219 +16 +Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2616.3122940181506 pbc="T T T" +C 0.02144089 0.03465521 0.00882207 -2.48651395 -4.14883830 -0.16163144 +C 0.87339872 0.85037058 0.89605736 -0.24733458 1.33624276 1.52775198 +C 5.29689352 5.20443288 7.15582870 1.23722439 6.67412682 -0.33159969 +C 2.72044704 2.55710360 0.84126349 -2.51301561 3.70668909 1.79869804 +C 1.81445782 0.10287476 1.78453989 -2.46311947 -4.65885129 2.55221775 +C 2.63885023 0.88260519 2.74399401 1.95951933 1.13430206 -2.17694322 +C 3.53470202 1.74354047 1.75936305 1.42273908 2.11269775 1.97180252 +C 4.41108407 2.68138369 2.75648419 0.73530704 -0.95736920 -2.99711547 +C 0.01615400 1.77088241 1.76890951 -1.95430410 2.61788607 1.64256104 +C 0.81359062 2.71940585 2.67135850 3.74038753 -0.87211987 -0.78229191 +C 1.77447612 3.72665585 1.79843775 -0.21120131 -7.85548805 -0.77388260 +C 2.63766074 4.43743250 2.73267264 1.28476668 1.52467951 -3.07390098 +C 1.78916368 1.71158633 3.61296190 -0.18783768 6.54095647 -1.82298829 +C 2.64184313 2.76891510 4.51275294 1.59981746 -3.34312800 -1.41520832 +C 3.54463414 3.63105122 3.57039313 0.77922870 -3.30730866 1.04717145 +C 4.50138920 4.48298711 4.41643250 -2.69566377 -0.50447741 2.99535889 +16 +Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2616.9282927266927 pbc="T T T" +C -0.03217761 0.05149804 -0.01673866 2.63301084 -2.50390181 3.06007796 +C 0.87156757 0.84399383 0.91292995 1.36766654 3.64724722 -1.19036910 +C 5.45362665 5.29712380 7.13521157 -2.69235579 1.24501612 0.10797867 +C 2.74586123 2.67126821 0.91436864 -3.20186690 -0.73256444 -0.91098185 +C 1.73038037 0.02141542 1.77414293 1.95634710 -1.11826711 1.39450116 +C 2.72453687 0.95111934 2.80472853 -1.90566960 -0.98757145 -6.96016911 +C 3.59598211 1.79978992 1.79321946 0.29255645 0.26923447 0.48143080 +C 4.44109203 2.69217438 2.66048029 2.94909367 -0.86006113 1.57641321 +C 0.00842305 1.84938014 1.73317301 -0.41082519 -3.20856437 1.72336674 +C 0.94874414 2.74110603 2.66934676 -5.56596646 -3.89611880 1.63501280 +C 1.67740732 3.53660935 1.84834980 7.81747196 3.91963849 -4.77307929 +C 2.67410675 4.40878529 2.65001144 1.42816617 1.79166710 1.46655507 +C 1.82553125 1.81083687 3.55505381 -1.07448892 0.51100904 0.60787051 +C 2.65690904 2.65566229 4.41262995 1.90651601 3.05589194 3.01709860 +C 3.64776920 3.55088428 3.62785831 -2.49994951 0.87866667 -3.25968255 +C 4.53481633 4.50866589 4.43716943 -2.99970637 -2.01132219 2.02397640 +16 +Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2618.3123155327976 pbc="T T T" +C 0.02018658 -0.00120967 -0.04518510 1.94156402 -1.02975993 1.35345631 +C 0.90796793 0.83279806 0.95113397 -0.32021973 1.79459584 -2.06480965 +C 5.32726974 5.36055839 7.14816509 1.31113284 -1.65387133 0.64578838 +C 2.66230489 2.70458486 0.86800489 2.59377374 -2.54469675 -1.43081209 +C 1.82706503 -0.06729893 1.78981922 -0.65031327 2.67243847 0.54852325 +C 2.77219680 0.84173364 2.64136290 -2.69483510 2.06517295 1.02996562 +C 3.59269562 1.79247918 1.80103163 0.27874756 -0.22182280 -0.48792901 +C 4.48320983 2.70698630 2.73073530 -0.17165695 -2.16413321 -2.17373500 +C 0.02049101 1.77143731 1.81712888 0.59191706 0.13594765 -1.40042627 +C 0.98674411 2.66861858 2.62652374 -2.32160589 -0.43234919 1.33854647 +C 1.83885428 3.56098135 1.67486666 -0.43974111 0.13059102 4.96331144 +C 2.71762136 4.43198394 2.67072365 -1.18574780 2.08775444 -0.51061026 +C 1.80009915 1.79302525 3.60247287 1.11374737 -0.84111621 -2.08060703 +C 2.65347600 2.70090565 4.44577308 2.63748842 -2.08398983 0.07838243 +C 3.60394082 3.59776862 3.52022834 -0.89601802 -0.66058149 3.00887364 +C 4.51304956 4.43195215 4.49915322 -1.78823261 2.74581985 -2.81791824 +16 +Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2616.2945346429738 pbc="T T T" +C 0.01836425 0.09190928 -0.01117332 0.05641954 -5.39119128 1.31410890 +C 0.87428429 0.89077905 0.87659114 1.58344544 -0.63995275 0.91849642 +C 5.39049750 5.26968500 7.08131664 -0.77835324 3.10084307 3.98529524 +C 2.62186010 2.72276574 0.97728087 3.84906554 -1.69590734 -2.99631663 +C 1.77827765 -0.00844096 1.78700287 0.92603027 -1.02784908 0.81437441 +C 2.73334406 0.84538233 2.68716872 -2.49417455 2.76271046 -1.12705977 +C 3.61576033 1.80855500 1.79297934 -2.32551500 -1.88306523 -0.48784313 +C 4.50880285 2.54008875 2.70914408 -1.11659255 5.48828466 -1.84710396 +C -0.03270375 1.69196852 1.80906020 4.43088356 6.76829094 -3.00819204 +C 0.96043300 2.66837771 2.72289387 -2.01877505 0.04038228 0.40406113 +C 1.86411411 3.63274618 1.86549832 -5.12126286 -5.21228278 -4.15994701 +C 2.71235667 4.46252208 2.59515199 0.10654553 -0.25021087 5.62633316 +C 1.77119694 1.74133779 3.67554750 2.31333465 2.27811463 -4.72993410 +C 2.66645601 2.68141043 4.48632481 0.33733017 -0.14610994 -0.10810877 +C 3.56918043 3.65175284 3.53586781 0.67253687 -5.96186613 0.99196290 +C 4.46848089 4.42162682 4.39274933 -0.42091883 1.76980885 4.40987275 +16 +Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2617.045125901995 pbc="T T T" +C -0.03058834 -0.00185184 -0.02146511 -0.21521403 -2.70664084 -0.32370743 +C 0.85712895 0.82143432 0.88759470 1.32250072 2.93098769 -2.28103181 +C 5.27526447 5.38850341 7.13812275 2.01609031 -1.91764941 -1.82833670 +C 2.60237269 2.65978970 0.85414235 2.12995835 0.05411378 0.80428951 +C 1.79945900 0.06702249 1.68974163 -0.26535776 -4.02527566 3.93045333 +C 2.68100157 0.88374348 2.70881720 0.53966862 0.73695049 -3.25321623 +C 3.57766023 1.74590180 1.76754750 -0.73535614 1.78131737 0.01728219 +C 4.41894920 2.72905069 2.67631573 1.37796433 -2.46236485 -2.03059751 +C 0.09505957 1.78046722 1.74807976 -6.20765882 -3.91731576 -0.48002723 +C 0.81606445 2.58509326 2.59604336 5.46641844 6.01869602 3.49276010 +C 1.79685655 3.59243658 1.70444054 -0.69930129 -1.09401440 2.50720363 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3.53956417 1.78814242 1.79149298 1.26854224 -0.72531855 -1.49138448 +C 4.40736677 2.73853561 2.63194153 1.77624561 -2.90097288 1.74590684 +C 0.04847286 1.80485990 1.75118869 -1.56702894 -0.19200081 0.54947122 +C 0.98051566 2.61556835 2.72120800 -4.31196176 2.96104776 -2.57402714 +C 1.83352931 3.53346940 1.85312341 -1.27226700 0.46899899 -2.26893939 +C 2.66274805 4.47318514 2.68826641 2.01113142 1.48845754 -1.25579111 +C 1.77678473 1.82404060 3.60667468 0.48345734 -3.85731698 -1.19823231 +C 2.58782360 2.74046740 4.37562577 4.71847674 -1.31002650 3.39217953 +C 3.61862763 3.62333566 3.51245200 -3.63287346 -1.22836385 1.26503397 +C 4.43820961 4.40346511 4.44800426 2.16161507 2.36420857 1.95152319 +16 +Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2617.2631681549024 pbc="T T T" +C -0.01540162 0.03898314 0.06551545 1.16840339 -1.65146786 -3.40472729 +C 0.96153422 0.86364165 0.88128908 -4.02676870 1.20265152 1.63142045 +C 5.26632864 5.31020697 7.18224321 4.76709556 1.91189219 -3.56964640 +C 2.75602943 2.61353289 0.86212679 -3.71203442 1.80790156 1.05883835 +C 1.78217983 0.01400807 1.74301987 2.20381126 -0.93649363 2.94650122 +C 2.69645338 0.86805811 2.67452771 -1.74560808 1.87989763 1.11418085 +C 3.59431465 1.78382131 1.76168099 -0.65510889 -1.42434114 1.20990255 +C 4.45326996 2.67083211 2.65674963 0.00336609 -0.46140344 0.35760564 +C -0.01293990 1.86343260 1.81154613 2.23714948 -3.30801160 0.16360014 +C 0.87697603 2.71009800 2.65855934 1.52388607 -0.10253770 2.34775119 +C 1.84215641 3.58548249 1.77813515 -2.67021730 -2.52345223 -1.70614625 +C 2.69763606 4.38020668 2.61891184 -1.65721994 4.30033445 1.63497012 +C 1.72380386 1.79064727 3.65362612 2.64382002 0.28571834 -3.95815029 +C 2.78681526 2.70715276 4.48379272 -6.49967533 -1.48539664 -0.69839421 +C 3.47694754 3.53986658 3.52761122 5.12957318 0.82399497 0.07220278 +C 4.42770796 4.45034314 4.43514583 1.28952785 -0.31928616 0.80009115 +16 +Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2610.798284969727 pbc="T T T" +C -0.15834409 0.05983282 -0.08581956 4.72442397 -1.70328564 4.22872380 +C 0.91088995 1.05767684 0.81819928 -10.42603392 -12.47057812 11.16477184 +C 5.14807749 5.32762008 7.22207736 14.74645204 7.70043170 -9.26002398 +C 2.83191814 2.57688636 0.93148614 -7.27588170 5.13860419 -2.75960045 +C 1.74627534 -0.00847577 1.99504765 2.03265233 1.91735424 -8.66931996 +C 2.55501265 0.91204918 2.71266565 1.42096631 2.96099505 0.63791052 +C 3.65386321 1.79133887 1.80814412 -4.46403872 -1.53572935 -0.15480670 +C 4.42741866 2.69678051 2.64779489 -0.30403257 -0.74822221 4.76408171 +C 0.04972566 1.75393138 1.81366810 -3.28588519 1.86439901 0.20452595 +C 0.88940896 2.76533426 2.67113881 -4.35670077 1.12716699 -2.13668898 +C 1.64165745 3.66795401 1.71104153 8.91820466 -5.50658809 6.11083257 +C 2.62294896 4.41109743 2.78520531 -0.26854927 2.61880832 -3.83854766 +C 1.61264628 2.03452011 3.65148498 5.97475996 -6.12655230 -0.81680976 +C 2.69310938 2.67085885 4.48159483 -0.71260264 1.86742134 2.82422439 +C 3.60869021 3.61861754 3.61144880 -4.71880765 -2.65811048 -1.31237546 +C 4.46591678 4.44296329 4.44664855 -2.00492683 5.55388510 -0.98689808 +16 +Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2614.48341974181 pbc="T T T" +C -0.01559255 0.09070163 0.04748464 -2.21432965 -3.39111329 -3.72143000 +C 0.65651901 0.94422225 0.90732904 10.56608403 -1.24912141 0.14366071 +C 5.34900371 5.31941898 7.22392970 -0.53119169 0.24716257 -3.00650103 +C 2.75105227 2.61342015 0.92431438 -3.65931804 2.94712163 -2.55474669 +C 1.70576750 -0.11036938 1.73336268 0.43280864 7.09282627 4.18614168 +C 2.74424170 0.96800000 2.71629718 -3.92757343 -1.58807343 -1.69536073 +C 3.62500791 1.82479450 1.73218177 -1.17905316 -1.41122311 5.28303726 +C 4.49330412 2.73928295 2.73559366 -0.92486941 -3.54015867 -0.99411388 +C 0.09511304 1.84016459 1.81161600 -7.60668898 -0.43876821 0.66830560 +C 0.97736209 2.67312862 2.60470022 -3.24039799 1.67108513 3.05346482 +C 1.77045489 3.50740825 1.72948598 1.84130304 3.09873888 0.02382154 +C 2.66368884 4.39535683 2.65061325 -1.55557827 2.39456149 0.70033796 +C 1.63201111 1.80056375 3.56709680 6.64968101 -0.57600501 -0.16223154 +C 2.60988320 2.72798983 4.53375597 1.15222188 -3.27311657 -3.67032571 +C 3.43839545 3.50598242 3.50546889 2.94723604 2.34848987 2.98730593 +C 4.38355825 4.52510844 4.44324427 1.24966597 -4.33240666 -1.24136618 +16 +Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2611.4892106384677 pbc="T T T" +C -0.02116117 -0.16030892 0.05083343 0.74112545 8.30013586 -0.96304311 +C 0.79260929 0.89654466 0.91394036 4.88005188 -2.38220630 -3.49183810 +C 5.45935317 5.24579475 6.89243970 -9.43702574 6.97323238 10.55866048 +C 2.68995833 2.81929125 0.99086571 -0.16805663 -6.87874815 -3.74606710 +C 1.80027293 -0.03933096 1.84807008 -1.44608548 3.76391493 -3.26224594 +C 2.59736653 0.92985879 2.71568781 4.28108896 -2.95080654 -2.31849948 +C 3.65181716 2.00427303 1.81489341 -10.04399096 -11.83125890 -6.98851837 +C 4.41803337 2.67320429 2.53372411 8.68673276 5.56884610 12.32999400 +C -0.05557703 1.75075763 1.74157311 2.55876738 1.73731035 0.25156173 +C 0.90393838 2.60945668 2.76493272 -3.04553965 3.16167951 -5.75853343 +C 1.78351662 3.56625638 1.75726857 -2.26554579 1.99712481 2.12506425 +C 2.68766561 4.52475835 2.60587988 3.15969771 -7.73200383 -0.75443605 +C 1.73085077 1.75920213 3.45933063 2.10078711 -0.86193392 7.05752732 +C 2.60970967 2.63715250 4.52870163 2.11282554 2.23556080 -3.56746559 +C 3.58800524 3.58248757 3.63507219 -1.80974787 -0.85494643 -1.92068640 +C 4.44776061 4.48998762 4.45049271 -0.30508467 -0.24590093 0.44852555 +16 +Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2612.873572634502 pbc="T T T" +C 0.02122902 -0.04662077 -0.19510538 -0.14335938 2.73748355 8.89927773 +C 0.88100785 1.00556993 0.96584726 1.57632888 -2.38270047 -3.38787884 +C 5.42773222 5.44939104 7.14109321 -7.00541386 -4.06897826 -1.21141179 +C 2.69103559 2.62583819 0.86646430 2.49138568 1.76773783 0.31226627 +C 1.83276179 0.09631086 1.77234456 -4.70504658 -4.46648384 0.36636360 +C 2.63923513 0.89179223 2.72334687 1.65026870 -3.41760235 -3.85221951 +C 3.45149198 1.59980575 1.73945720 5.51156447 6.65723183 0.31318416 +C 4.36109332 2.63459898 2.66342779 2.46554479 1.73233064 -0.61575326 +C -0.03625987 1.89969751 1.80963981 5.72775551 -8.50708868 2.79216966 +C 0.91578791 2.72502694 2.58414363 0.82018716 -2.59310551 2.81276857 +C 1.86662905 3.56093923 1.83713865 -2.96495995 -1.58137879 -5.56071832 +C 2.58950165 4.33444978 2.74068154 2.52539727 7.71588429 0.53130071 +C 1.81361286 1.71133612 3.49742720 -2.11240670 3.71154617 5.51907106 +C 2.76528508 2.58009719 4.59016433 -8.48300874 8.34084673 -8.72051579 +C 3.49495061 3.61807172 3.54071078 4.71389889 -5.95090089 2.55696452 +C 4.50700549 4.41522131 4.44572692 -2.06813614 0.30517774 -0.75486903 +16 +Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2612.522666570484 pbc="T T T" +C 0.00327363 -0.08017502 0.05926607 -0.81074529 2.97512018 -3.91654725 +C 0.85069292 0.87346203 0.81220213 -1.20351773 -2.76655015 6.25339671 +C 5.14551387 5.33521836 7.32701003 10.38299723 5.15907224 -10.20342745 +C 2.73801855 2.67370949 0.87071883 -5.84030843 -2.40045060 3.87596700 +C 1.78529733 0.04376962 1.68903515 1.90480546 -1.93938887 3.73606499 +C 2.76439599 0.94898047 2.73270518 -3.81537379 -3.77546485 -2.03729575 +C 3.60207839 1.78506957 1.83732908 -0.40788744 1.58382597 -1.41418013 +C 4.50609546 2.64692698 2.62936203 -0.77998692 1.48557610 2.94164441 +C 0.00814838 1.90742190 1.68437151 1.48430932 -7.60074150 6.65473375 +C 0.77434794 2.68843111 2.67932125 6.51049968 -1.30936907 -1.19133301 +C 1.79736755 3.58651661 1.76564395 -0.25322806 -0.02211047 0.98619977 +C 2.79443927 4.33067801 2.60897039 -5.62265777 4.35447548 -0.16946637 +C 1.77523985 1.65204509 3.55293209 -0.39927296 5.58493401 0.66075144 +C 2.80816787 2.67692107 4.47720662 -9.39921996 2.54198475 -4.06188458 +C 3.46618712 3.51769147 3.53698466 6.42606847 1.88822903 -0.38163261 +C 4.43333334 4.56128204 4.50336563 1.82351845 -5.75914227 -1.73299064 +16 +Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2611.928959973782 pbc="T T T" +C -0.08891663 0.01972046 0.03985786 6.77450196 -2.61958891 1.24569258 +C 0.98296199 1.01819329 0.81054249 -8.80826552 -6.85188217 7.90351346 +C 5.28563193 5.24989417 7.11527899 6.97312696 8.49119745 -2.53402770 +C 2.71255895 2.75423712 0.88567401 -2.77915807 -3.57876148 3.80190608 +C 1.75791225 0.01214060 1.71668884 1.85115551 2.12317166 2.71224354 +C 2.84241347 0.76313730 2.69002946 -7.52041557 7.24238535 -4.73919522 +C 3.72888880 1.78404427 1.76829711 -6.92575077 2.03701421 1.79701319 +C 4.43015480 2.66081903 2.78507819 4.75542557 -2.30961323 -7.48398045 +C -0.17694896 1.90617490 1.66958355 6.61927771 -4.39657731 4.91706961 +C 0.87041793 2.64091066 2.72233444 -2.11724552 0.57676477 -1.00820919 +C 1.65565014 3.60397411 1.94544508 3.05814654 -1.30121095 -6.77000818 +C 2.56619631 4.47392694 2.62229166 3.65558737 -0.19053168 0.76090058 +C 1.81757103 1.78503199 3.51568148 0.51597667 -0.43473414 1.00368122 +C 2.71428014 2.81959821 4.44347808 -3.68835069 -2.77485610 -3.06503376 +C 3.62458089 3.46353850 3.49048547 -4.47827415 9.12383952 4.28207113 +C 4.49654295 4.57747968 4.48719952 2.11426150 -5.13661698 -2.82363663 +16 +Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2613.3194356880213 pbc="T T T" +C -0.02504468 -0.00005675 -0.10003269 3.85217220 -0.06970829 4.24293043 +C 0.94011123 0.96233680 0.85558281 -3.14727799 -2.95453849 0.65569356 +C 5.31289720 5.37177081 7.09906319 4.44415149 0.41204569 2.87194614 +C 2.66995966 2.84322791 0.87198803 1.77182717 -6.35464371 -0.18043599 +C 1.75483283 -0.05180323 1.84303542 -0.09606340 3.08347655 -0.85067017 +C 2.66075244 0.83980033 2.78095456 1.72335465 1.53793407 -7.85530191 +C 3.68056854 1.73546624 1.63417696 -4.36060731 3.35420946 5.46288729 +C 4.53935158 2.62047993 2.73850030 -6.46942475 3.38169482 -5.17198072 +C -0.15760835 1.85490790 1.68660647 10.06667093 -0.41346751 0.36471937 +C 0.95021133 2.67639216 2.59893512 -2.34603292 -0.07746737 1.92695218 +C 1.75093722 3.62190580 1.79197170 2.97497646 -1.32874748 -1.08223231 +C 2.72200327 4.61686563 2.55011091 -3.92683630 -5.57483111 5.68959081 +C 1.91287728 1.79184862 3.49509765 -5.57147094 0.80995571 2.53823840 +C 2.56882525 2.66012062 4.53248249 0.83518750 4.05575738 -6.42760239 +C 3.55679643 3.68789265 3.45090632 0.94764246 -3.76158834 2.87015717 +C 4.45778328 4.35855896 4.48784093 -0.69826976 3.89991838 -5.05489186 +16 +Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2613.114924569039 pbc="T T T" +C 0.07095090 -0.03366094 -0.20833710 -3.51476927 2.68739639 10.63449777 +C 0.90766601 0.92668908 0.92409368 -0.79583083 -2.70522468 -1.68434457 +C 5.44936304 5.26481630 7.18841794 -3.64677439 3.85031612 0.75357705 +C 2.77065092 2.53296314 0.91732220 -3.62130606 5.51532188 -1.35216150 +C 1.74316566 -0.00652178 1.81131434 -1.10454410 -0.20190085 -0.52139450 +C 2.63627199 0.83769350 2.67798244 -0.00994555 -0.06823017 -0.14047974 +C 3.48002065 1.69663418 1.83784992 4.12328564 1.79285340 -0.85265507 +C 4.36684683 2.72855532 2.71225755 4.22436192 -5.17264587 -1.35283975 +C -0.13806444 1.72929505 1.87902893 9.01425469 5.75543731 -6.83192217 +C 0.81325693 2.63809784 2.71221517 7.41565567 -2.19060453 -5.23785010 +C 1.84617133 3.54687718 1.73569930 -1.27028185 -0.33801948 1.43742780 +C 2.78903988 4.59786249 2.75355889 -7.45202111 -11.99054549 2.45112424 +C 1.79032568 1.71883881 3.50056488 -2.49769337 2.06703751 4.71381250 +C 2.71705133 2.70872211 4.57087845 -3.99291934 -3.23252629 -3.04580936 +C 3.61903623 3.44675394 3.65115608 -2.38148408 5.32578418 0.46562082 +C 4.37890545 4.42803283 4.47876638 5.51001178 -1.09444917 0.56339632 +16 +Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2613.2472487783607 pbc="T T T" +C 0.15965339 0.24879349 0.04853793 -7.69224453 -9.12436634 -4.48777670 +C 0.87709432 0.93451057 0.96276255 5.85726050 2.04401353 -0.79076421 +C 5.32484712 5.49411734 7.15240626 4.26251402 -5.03174112 0.93345665 +C 2.71506960 2.72852429 0.92547714 -0.07599773 3.05595005 -1.26411634 +C 1.85061553 -0.04938036 1.73883597 -2.49559458 1.79980721 3.98814017 +C 2.58723793 0.92691028 2.73756530 6.02959468 -0.70124093 -2.00429511 +C 3.60362226 1.91745970 1.78305252 -2.49292063 -4.94991290 -0.62618140 +C 4.51224975 2.58791415 2.64428240 -2.08674965 6.79526080 1.99364945 +C 0.05564311 1.85142846 1.75998276 -2.22833188 -5.63797178 3.12931240 +C 0.88602208 2.55382039 2.64668787 3.90625924 9.05099371 3.57739674 +C 1.85473084 3.61301663 1.82355356 -3.32903372 -1.52874880 -2.21086329 +C 2.67923221 4.45931554 2.62242458 1.18707217 0.34070243 5.27046687 +C 1.83940640 1.81717806 3.60636193 -5.81429323 -3.81225735 -1.61879838 +C 2.63316735 2.50298292 4.54652259 2.96261382 8.65591756 -3.31909923 +C 3.52869327 3.49797831 3.62247860 1.52803043 2.94064322 -1.62147850 +C 4.42738940 4.54354533 4.50811099 0.48182135 -3.89704903 -0.94904885 +16 +Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2613.802795351503 pbc="T T T" +C 0.05468566 -0.10927649 0.09695555 -3.74856184 -0.11723464 -2.75049437 +C 0.91265023 0.86220800 0.90322105 -4.26474805 1.01376175 -3.34171364 +C 5.20840164 5.38319282 7.05165094 6.44420016 -3.66306748 4.61400609 +C 2.56703672 2.55346147 0.98076511 4.19682873 2.43403051 -2.82553796 +C 1.73315914 0.12269814 1.74063610 3.27666855 -6.86502463 3.38098134 +C 2.53866166 0.80242815 2.77411523 7.30888902 1.03532586 -3.24520826 +C 3.55452842 1.73963728 1.79630165 -1.40768964 -0.43289169 1.03607405 +C 4.49889318 2.76464216 2.79113033 -2.59827471 -2.38641083 -8.84820120 +C -0.02878140 1.67741640 1.75042293 -0.52184650 2.74885478 -0.25893874 +C 0.91257255 2.59814944 2.59867810 -2.16650557 3.08557431 1.64640510 +C 1.81100309 3.56310811 1.78612387 -4.20450605 -0.77390548 -2.38226673 +C 2.61457055 4.44031846 2.60131158 1.41105598 -0.54973141 2.58652374 +C 1.85471596 1.86632007 3.41930530 -5.13401914 -4.89448092 4.54871213 +C 2.60088936 2.55552795 4.40674857 3.47681720 4.69172955 1.20263687 +C 3.56032531 3.45102865 3.49325162 -3.68135446 6.35424005 5.54056986 +C 4.37843379 4.47533183 4.46429800 1.61304579 -1.68076945 -0.90354879 diff --git a/2_training/forces/dfpt/dynmat.dat b/2_training/forces/dfpt/dynmat.dat new file mode 100644 index 0000000000000000000000000000000000000000..fd6139ebbbbfa3c368deab24f109077eb3a1463e --- /dev/null +++ b/2_training/forces/dfpt/dynmat.dat @@ -0,0 +1,56 @@ +Dynamical matrix file +Phonons at Gamma + 1 2 0 6.7406531 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 +Basis vectors + 0.000000000 0.500000000 0.500000000 + 0.500000000 0.000000000 0.500000000 + 0.500000000 0.500000000 0.000000000 + 1 'C ' 10947.3568039781 + 1 1 0.0000000000 0.0000000000 0.0000000000 + 2 1 0.2500000000 0.2500000000 0.2500000000 + + Dynamical Matrix in cartesian axes + + q = ( 0.000000000 0.000000000 0.000000000 ) + + 1 1 + 0.87322742 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + -0.00000000 0.00000000 0.87322742 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.87322742 0.00000000 + 1 2 + -0.82473211 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 -0.82473211 0.00000000 -0.00000000 0.00000000 + -0.00000000 0.00000000 -0.00000000 0.00000000 -0.82473211 0.00000000 + 2 1 + -0.82473211 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 + 0.00000000 0.00000000 -0.82473211 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 -0.82473211 0.00000000 + 2 2 + 0.87322742 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.87322742 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.87322742 0.00000000 + + Diagonalizing the dynamical matrix + + q = ( 0.000000000 0.000000000 0.000000000 ) + + ************************************************************************** + freq ( 1) = 6.924210 [THz] = 230.966792 [cm-1] + ( 0.427191 0.000000 -0.504127 0.000000 0.251720 0.000000 ) + ( 0.427191 0.000000 -0.504127 0.000000 0.251720 0.000000 ) + freq ( 2) = 6.924210 [THz] = 230.966792 [cm-1] + ( -0.539467 0.000000 -0.457138 0.000000 0.000000 0.000000 ) + ( -0.539467 0.000000 -0.457138 0.000000 0.000000 0.000000 ) + freq ( 3) = 6.924210 [THz] = 230.966792 [cm-1] + ( 0.162735 0.000000 -0.192043 0.000000 -0.660785 0.000000 ) + ( 0.162735 0.000000 -0.192043 0.000000 -0.660785 0.000000 ) + freq ( 4) = 40.971708 [THz] = 1366.669063 [cm-1] + ( -0.369349 0.000000 0.411912 0.000000 -0.440352 0.000000 ) + ( 0.369349 0.000000 -0.411912 0.000000 0.440352 0.000000 ) + freq ( 5) = 40.971708 [THz] = 1366.669063 [cm-1] + ( 0.526459 0.000000 0.472060 0.000000 -0.000000 0.000000 ) + ( -0.526459 0.000000 -0.472060 0.000000 0.000000 0.000000 ) + freq ( 6) = 40.971708 [THz] = 1366.669063 [cm-1] + ( 0.293977 0.000000 -0.327853 0.000000 -0.553254 0.000000 ) + ( -0.293977 0.000000 0.327853 0.000000 0.553254 0.000000 ) + ************************************************************************** diff --git a/2_training/forces/dfpt/input_tmp.in b/2_training/forces/dfpt/input_tmp.in new file mode 100644 index 0000000000000000000000000000000000000000..37704d81795c641f1341246dfe40dd2a6f254918 --- /dev/null +++ b/2_training/forces/dfpt/input_tmp.in @@ -0,0 +1,8 @@ +Phonons at Gamma +&inputph + prefix = 'diamond' + outdir = '/home/apolyukhin/Development/epc_ml/example/diamond/1_data_prepare/data/bands/uc/scf/' + fildyn = '/home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/dfpt/dynmat.dat' + ldisp = .false. +/ +0.0 0.0 0.0 diff --git a/2_training/forces/dfpt/ph.in b/2_training/forces/dfpt/ph.in new file mode 100644 index 0000000000000000000000000000000000000000..37704d81795c641f1341246dfe40dd2a6f254918 --- /dev/null +++ b/2_training/forces/dfpt/ph.in @@ -0,0 +1,8 @@ +Phonons at Gamma +&inputph + prefix = 'diamond' + outdir = '/home/apolyukhin/Development/epc_ml/example/diamond/1_data_prepare/data/bands/uc/scf/' + fildyn = '/home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/dfpt/dynmat.dat' + ldisp = .false. +/ +0.0 0.0 0.0 diff --git a/2_training/forces/dfpt/ph.out b/2_training/forces/dfpt/ph.out new file mode 100644 index 0000000000000000000000000000000000000000..1cc8eb2c2f45d8ea948150289bee57029ec5c5a8 --- /dev/null +++ b/2_training/forces/dfpt/ph.out @@ -0,0 +1,259 @@ + + Program PHONON v.7.2 starts on 3Mar2026 at 13:19:22 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 8 processors + + MPI processes distributed on 1 nodes + 9135 MiB available memory on the printing compute node when the environment starts + + Waiting for input... + Reading input from standard input + + Reading xml data from directory: + + /home/apolyukhin/Development/epc_ml/example/diamond/1_data_prepare/data/bands/uc/scf/diamond.save/ + + R & G space division: proc/nbgrp/npool/nimage = 8 + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + IMPORTANT: XC functional enforced from input : + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + Any further DFT definition will be discarded + Please, verify this is what you really want + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 47 47 15 613 613 111 + Max 48 48 16 615 615 114 + Sum 379 379 121 4909 4909 893 + + Using Slab Decomposition + + Reading collected, re-writing distributed wavefunctions in /home/apolyukhin/Development/epc_ml/example/diamond/1_data_prepare/data/bands/uc/scf/ + + Calculation of q = 0.0000000 0.0000000 0.0000000 + + Phonons at Gamma + + bravais-lattice index = 0 + lattice parameter (alat) = 6.7407 a.u. + unit-cell volume = 76.5678 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 1 + kinetic-energy cut-off = 60.0000 Ry + charge density cut-off = 240.0000 Ry + convergence threshold = 1.0E-12 + beta = 0.7000 + number of iterations used = 4 + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + + + celldm(1)= 6.74065 celldm(2)= 0.00000 celldm(3)= 0.00000 + celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 0.0000 0.5000 0.5000 ) + a(2) = ( 0.5000 0.0000 0.5000 ) + a(3) = ( 0.5000 0.5000 0.0000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -1.0000 1.0000 1.0000 ) + b(2) = ( 1.0000 -1.0000 1.0000 ) + b(3) = ( 1.0000 1.0000 -1.0000 ) + + + Atoms inside the unit cell: + + Cartesian axes + + site n. atom mass positions (alat units) + 1 C 12.0110 tau( 1) = ( 0.00000 0.00000 0.00000 ) + 2 C 12.0110 tau( 2) = ( 0.25000 0.25000 0.25000 ) + + Computing dynamical matrix for + q = ( 0.0000000 0.0000000 0.0000000 ) + + 49 Sym.Ops. (with q -> -q+G ) + + + G cutoff = 276.2202 ( 614 G-vectors) FFT grid: ( 24, 24, 24) + number of k points= 331 + + PseudoPot. # 1 for C read from file: + ../../../../../pseudos/C.upf + MD5 check sum: 34a24e64c0a39f27c6c36b90a16ac686 + Pseudo is Norm-conserving + core correction, Zval = 4.0 + Generated using ONCVPSP code by D. R. Hamann + Using radial grid of 1248 points, 4 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + + Mode symmetry, O_h (m-3m) point group: + + + Atomic displacements: + There are 2 irreducible representations + + Representation 1 3 modes - To be done + + Representation 2 3 modes - To be done + + + + Alpha used in Ewald sum = 2.5000 + PHONON : 0.41s CPU 0.69s WALL + + + + Representation # 1 modes # 1 2 3 + + Self-consistent Calculation + + iter # 1 total cpu time : 5.6 secs av.it.: 6.5 + thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.242E-07 + + iter # 2 total cpu time : 10.4 secs av.it.: 9.9 + thresh= 6.513E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.696E-09 + + iter # 3 total cpu time : 15.2 secs av.it.: 9.6 + thresh= 6.852E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.817E-10 + + iter # 4 total cpu time : 20.2 secs av.it.: 10.0 + thresh= 1.348E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.709E-13 + + End of self-consistent calculation + + Convergence has been achieved + + + Representation # 2 modes # 4 5 6 + + Self-consistent Calculation + + iter # 1 total cpu time : 25.2 secs av.it.: 6.8 + thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.647E-07 + + iter # 2 total cpu time : 30.2 secs av.it.: 10.1 + thresh= 5.145E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.567E-09 + + iter # 3 total cpu time : 35.2 secs av.it.: 10.1 + thresh= 5.972E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.072E-10 + + iter # 4 total cpu time : 40.3 secs av.it.: 10.3 + thresh= 1.439E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.820E-13 + + End of self-consistent calculation + + Convergence has been achieved + + Number of q in the star = 1 + List of q in the star: + 1 0.000000000 0.000000000 0.000000000 + + Diagonalizing the dynamical matrix + + q = ( 0.000000000 0.000000000 0.000000000 ) + + ************************************************************************** + freq ( 1) = 6.924210 [THz] = 230.966792 [cm-1] + freq ( 2) = 6.924210 [THz] = 230.966792 [cm-1] + freq ( 3) = 6.924210 [THz] = 230.966792 [cm-1] + freq ( 4) = 40.971708 [THz] = 1366.669063 [cm-1] + freq ( 5) = 40.971708 [THz] = 1366.669063 [cm-1] + freq ( 6) = 40.971708 [THz] = 1366.669063 [cm-1] + ************************************************************************** + + Mode symmetry, O_h (m-3m) point group: + + freq ( 1- 3) = 231.0 [cm-1] --> T_1u G_15 G_4- I + freq ( 4- 6) = 1366.7 [cm-1] --> T_2g G_25' G_5+ R + + PHONON : 25.46s CPU 40.45s WALL + + INITIALIZATION: + phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) + phq_init : 0.11s CPU 0.13s WALL ( 1 calls) + + phq_init : 0.11s CPU 0.13s WALL ( 1 calls) + set_drhoc : 0.01s CPU 0.01s WALL ( 3 calls) + init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) + init_us_1 : 0.00s CPU 0.00s WALL ( 1 calls) + init_us_2 : 0.06s CPU 0.08s WALL ( 4634 calls) + + DYNAMICAL MATRIX: + dynmat0 : 0.07s CPU 0.08s WALL ( 1 calls) + dynmat_us : 0.06s CPU 0.07s WALL ( 1 calls) + d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) + dynmatcc : 0.01s CPU 0.01s WALL ( 1 calls) + phqscf : 25.05s CPU 39.74s WALL ( 1 calls) + dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) + + phqscf : 25.05s CPU 39.74s WALL ( 1 calls) + solve_linter : 24.89s CPU 39.53s WALL ( 2 calls) + sth_kernel : 22.44s CPU 35.88s WALL ( 8 calls) + h_prec : 0.04s CPU 0.06s WALL ( 2648 calls) + apply_dpot_b : 1.26s CPU 2.03s WALL ( 5958 calls) + ortho : 0.12s CPU 0.19s WALL ( 7944 calls) + cgsolve : 19.17s CPU 30.55s WALL ( 7944 calls) + incdrhoscf : 1.46s CPU 2.38s WALL ( 7944 calls) + 0.00s GPU ( 7944 calls) + dv_of_drho : 0.01s CPU 0.01s WALL ( 24 calls) + mix_pot : 0.00s CPU 0.00s WALL ( 8 calls) + drhodv : 0.16s CPU 0.21s WALL ( 2 calls) + psymdvscf : 0.17s CPU 0.18s WALL ( 8 calls) + + dvqpsi_us : 2.14s CPU 3.24s WALL ( 1986 calls) + 0.00s GPU ( 1986 calls) + dvqpsi_us_on : 0.19s CPU 0.27s WALL ( 1986 calls) + + add_vuspsi : 0.32s CPU 0.50s WALL ( 81116 calls) + + + General routines + calbec : 1.40s CPU 2.25s WALL ( 173486 calls) + fft : 0.08s CPU 0.14s WALL ( 401 calls) + ffts : 0.14s CPU 0.21s WALL ( 1998 calls) + fftw : 15.79s CPU 25.21s WALL ( 796334 calls) + davcio : 0.32s CPU 0.56s WALL ( 30153 calls) + write_rec : 0.00s CPU 0.00s WALL ( 10 calls) + + Additional routines + ch_psi : 18.52s CPU 29.49s WALL ( 81116 calls) + last : 2.37s CPU 3.78s WALL ( 81116 calls) + Hesh : 0.12s CPU 0.20s WALL ( 81116 calls) + ch_psi_all_k : 1.90s CPU 3.02s WALL ( 81116 calls) + 0.00s GPU ( 81116 calls) + ch_psi_calbe : 0.71s CPU 1.12s WALL ( 81116 calls) + 0.00s GPU ( 81116 calls) + h_psi_bgrp : 15.58s CPU 24.81s WALL ( 81116 calls) + h_psi : 15.35s CPU 24.48s WALL ( 81116 calls) + h_psi:pot : 15.12s CPU 24.08s WALL ( 81116 calls) + h_psi:calbec : 1.00s CPU 1.58s WALL ( 81116 calls) + s_psi_bgrp : 0.23s CPU 0.39s WALL ( 170176 calls) + + + PHONON : 25.46s CPU 40.45s WALL + + + This run was terminated on: 13:20: 3 3Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/2_training/forces/diamond_ase.nequip.pth b/2_training/forces/diamond_ase.nequip.pth new file mode 100644 index 0000000000000000000000000000000000000000..eacbf73a3688c36b824857e5c17df6f86f77cb85 --- /dev/null +++ b/2_training/forces/diamond_ase.nequip.pth @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:356a927e1a14caebda40271b374cf56a6396f0b1f64473de2d2a42b918417680 +size 3596692 diff --git a/2_training/forces/outputs/2026-03-03/13-23-48/.hydra/config.yaml b/2_training/forces/outputs/2026-03-03/13-23-48/.hydra/config.yaml new file mode 100644 index 0000000000000000000000000000000000000000..82107db6267778ee5ef3eabab72bc5fe8ed9213d --- /dev/null +++ b/2_training/forces/outputs/2026-03-03/13-23-48/.hydra/config.yaml @@ -0,0 +1,110 @@ +run: +- train +- test +cutoff_radius: 5.0 +num_layers: 4 +l_max: 2 +num_features: 32 +model_type_names: +- C +chemical_species: ${model_type_names} +monitored_metric: val0_epoch/weighted_sum +data: + _target_: nequip.data.datamodule.ASEDataModule + seed: 42 + split_dataset: + file_path: ${hydra:runtime.cwd}/dataset.xyz + train: 0.8 + val: 0.1 + test: 0.1 + transforms: + - _target_: nequip.data.transforms.ChemicalSpeciesToAtomTypeMapper + model_type_names: ${model_type_names} + - _target_: nequip.data.transforms.NeighborListTransform + r_max: ${cutoff_radius} + train_dataloader: + _target_: torch.utils.data.DataLoader + batch_size: 2 + num_workers: 4 + shuffle: true + val_dataloader: + _target_: torch.utils.data.DataLoader + batch_size: 10 + num_workers: ${data.train_dataloader.num_workers} + test_dataloader: ${data.val_dataloader} + stats_manager: + _target_: nequip.data.CommonDataStatisticsManager + dataloader_kwargs: + batch_size: 10 + type_names: ${model_type_names} +trainer: + _target_: lightning.Trainer + accelerator: gpu + enable_checkpointing: true + max_epochs: 2000 + log_every_n_steps: 10 + logger: + _target_: lightning.pytorch.loggers.CSVLogger + save_dir: ${hydra:runtime.output_dir} + name: nequip_diamond + callbacks: + - _target_: lightning.pytorch.callbacks.EarlyStopping + monitor: ${monitored_metric} + min_delta: 0.0001 + patience: 50 + - _target_: lightning.pytorch.callbacks.ModelCheckpoint + monitor: ${monitored_metric} + dirpath: ${hydra:runtime.output_dir} + filename: best + save_last: true + - _target_: lightning.pytorch.callbacks.LearningRateMonitor + logging_interval: epoch +training_module: + _target_: nequip.train.EMALightningModule + ema_decay: 0.999 + loss: + _target_: nequip.train.EnergyForceLoss + per_atom_energy: true + coeffs: + total_energy: 1.0 + forces: 1.0 + val_metrics: + _target_: nequip.train.EnergyForceMetrics + coeffs: + total_energy_mae: 1.0 + forces_mae: 1.0 + train_metrics: ${training_module.val_metrics} + test_metrics: ${training_module.val_metrics} + optimizer: + _target_: torch.optim.Adam + lr: 0.005 + lr_scheduler: + scheduler: + _target_: torch.optim.lr_scheduler.ReduceLROnPlateau + factor: 0.5 + patience: 20 + threshold: 0.01 + min_lr: 1.0e-06 + monitor: ${monitored_metric} + interval: epoch + frequency: 1 + model: + _target_: nequip.model.NequIPGNNModel + seed: 42 + model_dtype: float32 + type_names: ${model_type_names} + r_max: ${cutoff_radius} + num_bessels: 8 + bessel_trainable: false + polynomial_cutoff_p: 6 + num_layers: ${num_layers} + l_max: ${l_max} + parity: true + num_features: ${num_features} + radial_mlp_depth: 2 + radial_mlp_width: 64 + avg_num_neighbors: ${training_data_stats:num_neighbors_mean} + per_type_energy_scales: ${training_data_stats:per_type_forces_rms} + per_type_energy_shifts: ${training_data_stats:per_atom_energy_mean} + per_type_energy_scales_trainable: false + per_type_energy_shifts_trainable: false diff --git a/2_training/forces/outputs/2026-03-03/13-23-48/.hydra/hydra.yaml b/2_training/forces/outputs/2026-03-03/13-23-48/.hydra/hydra.yaml new file mode 100644 index 0000000000000000000000000000000000000000..92c8f8552c32462659124b70df1a8d1c0f6b59e2 --- /dev/null +++ b/2_training/forces/outputs/2026-03-03/13-23-48/.hydra/hydra.yaml @@ -0,0 +1,154 @@ +hydra: + run: + dir: outputs/${now:%Y-%m-%d}/${now:%H-%M-%S} + sweep: + dir: multirun/${now:%Y-%m-%d}/${now:%H-%M-%S} + subdir: ${hydra.job.num} + launcher: + _target_: hydra._internal.core_plugins.basic_launcher.BasicLauncher + sweeper: + _target_: hydra._internal.core_plugins.basic_sweeper.BasicSweeper + max_batch_size: null + params: null + help: + app_name: ${hydra.job.name} + header: '${hydra.help.app_name} is powered by Hydra. + + ' + footer: 'Powered by Hydra (https://hydra.cc) + + Use --hydra-help to view Hydra specific help + + ' + template: '${hydra.help.header} + + == Configuration groups == + + Compose your configuration from those groups (group=option) + + + $APP_CONFIG_GROUPS + + + == Config == + + Override anything in the config (foo.bar=value) + + + $CONFIG + + + ${hydra.help.footer} + + ' + hydra_help: + template: 'Hydra (${hydra.runtime.version}) + + See https://hydra.cc for more info. + + + == Flags == + + $FLAGS_HELP + + + == Configuration groups == + + Compose your configuration from those groups (For example, append hydra/job_logging=disabled + to command line) + + + $HYDRA_CONFIG_GROUPS + + + Use ''--cfg hydra'' to Show the Hydra config. + + ' + hydra_help: ??? + hydra_logging: + version: 1 + formatters: + simple: + format: '[%(asctime)s][HYDRA] %(message)s' + handlers: + console: + class: logging.StreamHandler + formatter: simple + stream: ext://sys.stdout + root: + level: INFO + handlers: + - console + loggers: + logging_example: + level: DEBUG + disable_existing_loggers: false + job_logging: + version: 1 + formatters: + simple: + format: '[%(asctime)s][%(name)s][%(levelname)s] - %(message)s' + handlers: + console: + class: logging.StreamHandler + formatter: simple + stream: ext://sys.stdout + file: + class: logging.FileHandler + formatter: simple + filename: ${hydra.runtime.output_dir}/${hydra.job.name}.log + root: + level: INFO + handlers: + - console + - file + disable_existing_loggers: false + env: {} + mode: RUN + searchpath: [] + callbacks: {} + output_subdir: .hydra + overrides: + hydra: + - hydra.mode=RUN + task: [] + job: + name: train + chdir: null + override_dirname: '' + id: ??? + num: ??? + config_name: train + env_set: {} + env_copy: [] + config: + override_dirname: + kv_sep: '=' + item_sep: ',' + exclude_keys: [] + runtime: + version: 1.3.2 + version_base: '1.3' + cwd: /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces + config_sources: + - path: hydra.conf + schema: pkg + provider: hydra + - path: /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces + schema: file + provider: main + - path: '' + schema: structured + provider: schema + output_dir: /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/outputs/2026-03-03/13-23-48 + choices: + hydra/env: default + hydra/callbacks: null + hydra/job_logging: default + hydra/hydra_logging: default + hydra/hydra_help: default + hydra/help: default + hydra/sweeper: basic + hydra/launcher: basic + hydra/output: default + verbose: false diff --git a/2_training/forces/outputs/2026-03-03/13-23-48/.hydra/overrides.yaml b/2_training/forces/outputs/2026-03-03/13-23-48/.hydra/overrides.yaml new file mode 100644 index 0000000000000000000000000000000000000000..fe51488c7066f6687ef680d6bfaa4f7768ef205c --- /dev/null +++ b/2_training/forces/outputs/2026-03-03/13-23-48/.hydra/overrides.yaml @@ -0,0 +1 @@ +[] diff --git a/2_training/forces/outputs/2026-03-03/13-23-48/nequip_diamond/version_0/hparams.yaml b/2_training/forces/outputs/2026-03-03/13-23-48/nequip_diamond/version_0/hparams.yaml new file mode 100644 index 0000000000000000000000000000000000000000..64eca5e1e27614ab54720233a0562bc61d8b4cce --- /dev/null +++ b/2_training/forces/outputs/2026-03-03/13-23-48/nequip_diamond/version_0/hparams.yaml @@ -0,0 +1,186 @@ +model: + _target_: nequip.model.NequIPGNNModel + seed: 42 + model_dtype: float32 + type_names: + - C + r_max: 5.0 + num_bessels: 8 + bessel_trainable: false + polynomial_cutoff_p: 6 + num_layers: 4 + l_max: 2 + parity: true + num_features: 32 + radial_mlp_depth: 2 + radial_mlp_width: 64 + avg_num_neighbors: 86.01875 + per_type_energy_scales: + C: 2.293477411300846 + per_type_energy_shifts: -163.60597463189032 + per_type_energy_scales_trainable: false + per_type_energy_shifts_trainable: false +optimizer: + _target_: torch.optim.Adam + lr: 0.005 +lr_scheduler: + scheduler: + _target_: torch.optim.lr_scheduler.ReduceLROnPlateau + factor: 0.5 + patience: 20 + threshold: 0.01 + min_lr: 1.0e-06 + monitor: val0_epoch/weighted_sum + interval: epoch + frequency: 1 +loss: + _target_: nequip.train.EnergyForceLoss + per_atom_energy: true + coeffs: + total_energy: 1.0 + forces: 1.0 +train_metrics: + _target_: nequip.train.EnergyForceMetrics + coeffs: + total_energy_mae: 1.0 + forces_mae: 1.0 +val_metrics: + _target_: nequip.train.EnergyForceMetrics + coeffs: + total_energy_mae: 1.0 + forces_mae: 1.0 +test_metrics: + _target_: nequip.train.EnergyForceMetrics + coeffs: + total_energy_mae: 1.0 + forces_mae: 1.0 +num_datasets: + train: 1 + val: 1 + test: 1 + predict: 0 +info_dict: + versions: + torch: 2.8.0 + e3nn: 0.5.9 + nequip: 0.16.3 + data: + _target_: nequip.data.datamodule.ASEDataModule + seed: 42 + split_dataset: + file_path: /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/dataset.xyz + train: 0.8 + val: 0.1 + test: 0.1 + transforms: + - _target_: nequip.data.transforms.ChemicalSpeciesToAtomTypeMapper + model_type_names: + - C + - _target_: nequip.data.transforms.NeighborListTransform + r_max: 5.0 + train_dataloader: + _target_: torch.utils.data.DataLoader + batch_size: 2 + num_workers: 4 + shuffle: true + val_dataloader: + _target_: torch.utils.data.DataLoader + batch_size: 10 + num_workers: 4 + test_dataloader: + _target_: torch.utils.data.DataLoader + batch_size: 10 + num_workers: 4 + stats_manager: + _target_: nequip.data.CommonDataStatisticsManager + dataloader_kwargs: + batch_size: 10 + type_names: + - C + trainer: + _target_: lightning.Trainer + accelerator: gpu + enable_checkpointing: true + max_epochs: 2000 + log_every_n_steps: 10 + logger: + _target_: lightning.pytorch.loggers.CSVLogger + save_dir: /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/outputs/2026-03-03/13-23-48 + name: nequip_diamond + callbacks: + - _target_: lightning.pytorch.callbacks.EarlyStopping + monitor: val0_epoch/weighted_sum + min_delta: 0.0001 + patience: 50 + - _target_: lightning.pytorch.callbacks.ModelCheckpoint + monitor: val0_epoch/weighted_sum + dirpath: /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/outputs/2026-03-03/13-23-48 + filename: best + save_last: true + - _target_: lightning.pytorch.callbacks.LearningRateMonitor + logging_interval: epoch + global_options: + allow_tf32: false + runs: + - train + - test + training_module: + _target_: nequip.train.EMALightningModule + ema_decay: 0.999 + loss: + _target_: nequip.train.EnergyForceLoss + per_atom_energy: true + coeffs: + total_energy: 1.0 + forces: 1.0 + val_metrics: + _target_: nequip.train.EnergyForceMetrics + coeffs: + total_energy_mae: 1.0 + forces_mae: 1.0 + train_metrics: + _target_: nequip.train.EnergyForceMetrics + coeffs: + total_energy_mae: 1.0 + forces_mae: 1.0 + test_metrics: + _target_: nequip.train.EnergyForceMetrics + coeffs: + total_energy_mae: 1.0 + forces_mae: 1.0 + optimizer: + _target_: torch.optim.Adam + lr: 0.005 + lr_scheduler: + scheduler: + _target_: torch.optim.lr_scheduler.ReduceLROnPlateau + factor: 0.5 + patience: 20 + threshold: 0.01 + min_lr: 1.0e-06 + monitor: val0_epoch/weighted_sum + interval: epoch + frequency: 1 + model: + _target_: nequip.model.NequIPGNNModel + seed: 42 + model_dtype: float32 + type_names: + - C + r_max: 5.0 + num_bessels: 8 + bessel_trainable: false + polynomial_cutoff_p: 6 + num_layers: 4 + l_max: 2 + parity: true + num_features: 32 + radial_mlp_depth: 2 + radial_mlp_width: 64 + avg_num_neighbors: 86.01875 + per_type_energy_scales: + C: 2.293477411300846 + per_type_energy_shifts: -163.60597463189032 + per_type_energy_scales_trainable: false + per_type_energy_shifts_trainable: false +ema_decay: 0.999 diff --git a/2_training/forces/outputs/2026-03-03/13-23-48/train.log b/2_training/forces/outputs/2026-03-03/13-23-48/train.log new file mode 100644 index 0000000000000000000000000000000000000000..db260f2187960a133510859cf1dd18cd620a5ebe --- /dev/null +++ b/2_training/forces/outputs/2026-03-03/13-23-48/train.log @@ -0,0 +1,16 @@ +[2026-03-03 13:23:48,207][nequip.utils.versions.package_versions][INFO] - [rank: 0] Version Information: +[2026-03-03 13:23:48,207][nequip.utils.versions.package_versions][INFO] - [rank: 0] torch 2.8.0 +[2026-03-03 13:23:48,207][nequip.utils.versions.package_versions][INFO] - [rank: 0] e3nn 0.5.9 +[2026-03-03 13:23:48,207][nequip.utils.versions.package_versions][INFO] - [rank: 0] nequip 0.16.3 +[2026-03-03 13:23:48,207][nequip.scripts.train][INFO] - [rank: 0] This `nequip-train` run will perform the following tasks: ['train', 'test'] +[2026-03-03 13:23:48,207][nequip.scripts.train][INFO] - [rank: 0] and use the output directory provided by Hydra: /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/outputs/2026-03-03/13-23-48 +[2026-03-03 13:23:48,233][nequip.scripts.train][INFO] - [rank: 0] Building datamodule ... +[2026-03-03 13:23:48,240][nequip.data.datamodule._base_datamodule][INFO] - [rank: 0] Found 1 training dataset(s), 1 validation dataset(s), 1 test dataset(s), and 0 predict dataset(s). +[2026-03-03 13:23:48,636][nequip.data.stats_manager][INFO] - [rank: 0] Computed data statistics: +[2026-03-03 13:23:48,637][nequip.data.stats_manager][INFO] - [rank: 0] num_neighbors_mean: 86.01875 +[2026-03-03 13:23:48,637][nequip.data.stats_manager][INFO] - [rank: 0] per_type_num_neighbors_mean_C: 86.01875 +[2026-03-03 13:23:48,637][nequip.data.stats_manager][INFO] - [rank: 0] per_atom_energy_mean: -163.60597463189032 +[2026-03-03 13:23:48,637][nequip.data.stats_manager][INFO] - [rank: 0] forces_rms: 2.293477411300846 +[2026-03-03 13:23:48,637][nequip.data.stats_manager][INFO] - [rank: 0] per_type_forces_rms_C: 2.293477411300846 +[2026-03-03 13:23:48,642][nequip.scripts.train][INFO] - [rank: 0] Building model and training_module from scratch ... +[2026-03-03 13:23:49,544][nequip.scripts.train][INFO] - [rank: 0] TRAIN RUN START diff --git a/2_training/forces/outputs/2026-03-03/13-26-03/.hydra/config.yaml b/2_training/forces/outputs/2026-03-03/13-26-03/.hydra/config.yaml new file mode 100644 index 0000000000000000000000000000000000000000..82107db6267778ee5ef3eabab72bc5fe8ed9213d --- /dev/null +++ b/2_training/forces/outputs/2026-03-03/13-26-03/.hydra/config.yaml @@ -0,0 +1,110 @@ +run: +- train +- test +cutoff_radius: 5.0 +num_layers: 4 +l_max: 2 +num_features: 32 +model_type_names: +- C +chemical_species: ${model_type_names} +monitored_metric: val0_epoch/weighted_sum +data: + _target_: nequip.data.datamodule.ASEDataModule + seed: 42 + split_dataset: + file_path: ${hydra:runtime.cwd}/dataset.xyz + train: 0.8 + val: 0.1 + test: 0.1 + transforms: + - _target_: nequip.data.transforms.ChemicalSpeciesToAtomTypeMapper + model_type_names: ${model_type_names} + - _target_: nequip.data.transforms.NeighborListTransform + r_max: ${cutoff_radius} + train_dataloader: + _target_: torch.utils.data.DataLoader + batch_size: 2 + num_workers: 4 + shuffle: true + val_dataloader: + _target_: torch.utils.data.DataLoader + batch_size: 10 + num_workers: ${data.train_dataloader.num_workers} + test_dataloader: ${data.val_dataloader} + stats_manager: + _target_: nequip.data.CommonDataStatisticsManager + dataloader_kwargs: + batch_size: 10 + type_names: ${model_type_names} +trainer: + _target_: lightning.Trainer + accelerator: gpu + enable_checkpointing: true + max_epochs: 2000 + log_every_n_steps: 10 + logger: + _target_: lightning.pytorch.loggers.CSVLogger + save_dir: ${hydra:runtime.output_dir} + name: nequip_diamond + callbacks: + - _target_: lightning.pytorch.callbacks.EarlyStopping + monitor: ${monitored_metric} + min_delta: 0.0001 + patience: 50 + - _target_: lightning.pytorch.callbacks.ModelCheckpoint + monitor: ${monitored_metric} + dirpath: ${hydra:runtime.output_dir} + filename: best + save_last: true + - _target_: lightning.pytorch.callbacks.LearningRateMonitor + logging_interval: epoch +training_module: + _target_: nequip.train.EMALightningModule + ema_decay: 0.999 + loss: + _target_: nequip.train.EnergyForceLoss + per_atom_energy: true + coeffs: + total_energy: 1.0 + forces: 1.0 + val_metrics: + _target_: nequip.train.EnergyForceMetrics + coeffs: + total_energy_mae: 1.0 + forces_mae: 1.0 + train_metrics: ${training_module.val_metrics} + test_metrics: ${training_module.val_metrics} + optimizer: + _target_: torch.optim.Adam + lr: 0.005 + lr_scheduler: + scheduler: + _target_: torch.optim.lr_scheduler.ReduceLROnPlateau + factor: 0.5 + patience: 20 + threshold: 0.01 + min_lr: 1.0e-06 + monitor: ${monitored_metric} + interval: epoch + frequency: 1 + model: + _target_: nequip.model.NequIPGNNModel + seed: 42 + model_dtype: float32 + type_names: ${model_type_names} + r_max: ${cutoff_radius} + num_bessels: 8 + bessel_trainable: false + polynomial_cutoff_p: 6 + num_layers: ${num_layers} + l_max: ${l_max} + parity: true + num_features: ${num_features} + radial_mlp_depth: 2 + radial_mlp_width: 64 + avg_num_neighbors: ${training_data_stats:num_neighbors_mean} + per_type_energy_scales: ${training_data_stats:per_type_forces_rms} + per_type_energy_shifts: ${training_data_stats:per_atom_energy_mean} + per_type_energy_scales_trainable: false + per_type_energy_shifts_trainable: false diff --git a/2_training/forces/outputs/2026-03-03/13-26-03/.hydra/hydra.yaml b/2_training/forces/outputs/2026-03-03/13-26-03/.hydra/hydra.yaml new file mode 100644 index 0000000000000000000000000000000000000000..8d3d8b8b5763e3e2f32f9d5f63e014e787e48c00 --- /dev/null +++ b/2_training/forces/outputs/2026-03-03/13-26-03/.hydra/hydra.yaml @@ -0,0 +1,154 @@ +hydra: + run: + dir: outputs/${now:%Y-%m-%d}/${now:%H-%M-%S} + sweep: + dir: multirun/${now:%Y-%m-%d}/${now:%H-%M-%S} + subdir: ${hydra.job.num} + launcher: + _target_: hydra._internal.core_plugins.basic_launcher.BasicLauncher + sweeper: + _target_: hydra._internal.core_plugins.basic_sweeper.BasicSweeper + max_batch_size: null + params: null + help: + app_name: ${hydra.job.name} + header: '${hydra.help.app_name} is powered by Hydra. + + ' + footer: 'Powered by Hydra (https://hydra.cc) + + Use --hydra-help to view Hydra specific help + + ' + template: '${hydra.help.header} + + == Configuration groups == + + Compose your configuration from those groups (group=option) + + + $APP_CONFIG_GROUPS + + + == Config == + + Override anything in the config (foo.bar=value) + + + $CONFIG + + + ${hydra.help.footer} + + ' + hydra_help: + template: 'Hydra (${hydra.runtime.version}) + + See https://hydra.cc for more info. + + + == Flags == + + $FLAGS_HELP + + + == Configuration groups == + + Compose your configuration from those groups (For example, append hydra/job_logging=disabled + to command line) + + + $HYDRA_CONFIG_GROUPS + + + Use ''--cfg hydra'' to Show the Hydra config. + + ' + hydra_help: ??? + hydra_logging: + version: 1 + formatters: + simple: + format: '[%(asctime)s][HYDRA] %(message)s' + handlers: + console: + class: logging.StreamHandler + formatter: simple + stream: ext://sys.stdout + root: + level: INFO + handlers: + - console + loggers: + logging_example: + level: DEBUG + disable_existing_loggers: false + job_logging: + version: 1 + formatters: + simple: + format: '[%(asctime)s][%(name)s][%(levelname)s] - %(message)s' + handlers: + console: + class: logging.StreamHandler + formatter: simple + stream: ext://sys.stdout + file: + class: logging.FileHandler + formatter: simple + filename: ${hydra.runtime.output_dir}/${hydra.job.name}.log + root: + level: INFO + handlers: + - console + - file + disable_existing_loggers: false + env: {} + mode: RUN + searchpath: [] + callbacks: {} + output_subdir: .hydra + overrides: + hydra: + - hydra.mode=RUN + task: [] + job: + name: train + chdir: null + override_dirname: '' + id: ??? + num: ??? + config_name: train + env_set: {} + env_copy: [] + config: + override_dirname: + kv_sep: '=' + item_sep: ',' + exclude_keys: [] + runtime: + version: 1.3.2 + version_base: '1.3' + cwd: /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces + config_sources: + - path: hydra.conf + schema: pkg + provider: hydra + - path: /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces + schema: file + provider: main + - path: '' + schema: structured + provider: schema + output_dir: /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/outputs/2026-03-03/13-26-03 + choices: + hydra/env: default + hydra/callbacks: null + hydra/job_logging: default + hydra/hydra_logging: default + hydra/hydra_help: default + hydra/help: default + hydra/sweeper: basic + hydra/launcher: basic + hydra/output: default + verbose: false diff --git a/2_training/forces/outputs/2026-03-03/13-26-03/.hydra/overrides.yaml b/2_training/forces/outputs/2026-03-03/13-26-03/.hydra/overrides.yaml new file mode 100644 index 0000000000000000000000000000000000000000..fe51488c7066f6687ef680d6bfaa4f7768ef205c --- /dev/null +++ b/2_training/forces/outputs/2026-03-03/13-26-03/.hydra/overrides.yaml @@ -0,0 +1 @@ +[] diff --git a/2_training/forces/outputs/2026-03-03/13-26-03/best.ckpt b/2_training/forces/outputs/2026-03-03/13-26-03/best.ckpt new file mode 100644 index 0000000000000000000000000000000000000000..5141ce085fb210e65d0c20e7fdfda2f31fe7772d --- /dev/null +++ b/2_training/forces/outputs/2026-03-03/13-26-03/best.ckpt @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4144473539a3e63a420c029843702f46332253a353dfe1d744bc0083abc759b2 +size 12381899 diff --git a/2_training/forces/outputs/2026-03-03/13-26-03/last.ckpt b/2_training/forces/outputs/2026-03-03/13-26-03/last.ckpt new file mode 100644 index 0000000000000000000000000000000000000000..5141ce085fb210e65d0c20e7fdfda2f31fe7772d --- /dev/null +++ b/2_training/forces/outputs/2026-03-03/13-26-03/last.ckpt @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4144473539a3e63a420c029843702f46332253a353dfe1d744bc0083abc759b2 +size 12381899 diff --git a/2_training/forces/outputs/2026-03-03/13-26-03/nequip_diamond/version_0/hparams.yaml b/2_training/forces/outputs/2026-03-03/13-26-03/nequip_diamond/version_0/hparams.yaml new file mode 100644 index 0000000000000000000000000000000000000000..9f88cab37dd6fe7bf67f5f8556062ae1ce61c5fe --- /dev/null +++ b/2_training/forces/outputs/2026-03-03/13-26-03/nequip_diamond/version_0/hparams.yaml @@ -0,0 +1,186 @@ +model: + _target_: nequip.model.NequIPGNNModel + seed: 42 + model_dtype: float32 + type_names: + - C + r_max: 5.0 + num_bessels: 8 + bessel_trainable: false + polynomial_cutoff_p: 6 + num_layers: 4 + l_max: 2 + parity: true + num_features: 32 + radial_mlp_depth: 2 + radial_mlp_width: 64 + avg_num_neighbors: 86.01875 + per_type_energy_scales: + C: 2.293477411300846 + per_type_energy_shifts: -163.60597463189032 + per_type_energy_scales_trainable: false + per_type_energy_shifts_trainable: false +optimizer: + _target_: torch.optim.Adam + lr: 0.005 +lr_scheduler: + scheduler: + _target_: torch.optim.lr_scheduler.ReduceLROnPlateau + factor: 0.5 + patience: 20 + threshold: 0.01 + min_lr: 1.0e-06 + monitor: val0_epoch/weighted_sum + interval: epoch + frequency: 1 +loss: + _target_: nequip.train.EnergyForceLoss + per_atom_energy: true + coeffs: + total_energy: 1.0 + forces: 1.0 +train_metrics: + _target_: nequip.train.EnergyForceMetrics + coeffs: + total_energy_mae: 1.0 + forces_mae: 1.0 +val_metrics: + _target_: nequip.train.EnergyForceMetrics + coeffs: + total_energy_mae: 1.0 + forces_mae: 1.0 +test_metrics: + _target_: nequip.train.EnergyForceMetrics + coeffs: + total_energy_mae: 1.0 + forces_mae: 1.0 +num_datasets: + train: 1 + val: 1 + test: 1 + predict: 0 +info_dict: + versions: + torch: 2.8.0 + e3nn: 0.5.9 + nequip: 0.16.3 + data: + _target_: nequip.data.datamodule.ASEDataModule + seed: 42 + split_dataset: + file_path: /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/dataset.xyz + train: 0.8 + val: 0.1 + test: 0.1 + transforms: + - _target_: nequip.data.transforms.ChemicalSpeciesToAtomTypeMapper + model_type_names: + - C + - _target_: nequip.data.transforms.NeighborListTransform + r_max: 5.0 + train_dataloader: + _target_: torch.utils.data.DataLoader + batch_size: 2 + num_workers: 4 + shuffle: true + val_dataloader: + _target_: torch.utils.data.DataLoader + batch_size: 10 + num_workers: 4 + test_dataloader: + _target_: torch.utils.data.DataLoader + batch_size: 10 + num_workers: 4 + stats_manager: + _target_: nequip.data.CommonDataStatisticsManager + dataloader_kwargs: + batch_size: 10 + type_names: + - C + trainer: + _target_: lightning.Trainer + accelerator: gpu + enable_checkpointing: true + max_epochs: 2000 + log_every_n_steps: 10 + logger: + _target_: lightning.pytorch.loggers.CSVLogger + save_dir: /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/outputs/2026-03-03/13-26-03 + name: nequip_diamond + callbacks: + - _target_: lightning.pytorch.callbacks.EarlyStopping + monitor: val0_epoch/weighted_sum + min_delta: 0.0001 + patience: 50 + - _target_: lightning.pytorch.callbacks.ModelCheckpoint + monitor: val0_epoch/weighted_sum + dirpath: /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/outputs/2026-03-03/13-26-03 + filename: best + save_last: true + - _target_: lightning.pytorch.callbacks.LearningRateMonitor + logging_interval: epoch + global_options: + allow_tf32: false + runs: + - train + - test + training_module: + _target_: nequip.train.EMALightningModule + ema_decay: 0.999 + loss: + _target_: nequip.train.EnergyForceLoss + per_atom_energy: true + coeffs: + total_energy: 1.0 + forces: 1.0 + val_metrics: + _target_: nequip.train.EnergyForceMetrics + coeffs: + total_energy_mae: 1.0 + forces_mae: 1.0 + train_metrics: + _target_: nequip.train.EnergyForceMetrics + coeffs: + total_energy_mae: 1.0 + forces_mae: 1.0 + test_metrics: + _target_: nequip.train.EnergyForceMetrics + coeffs: + total_energy_mae: 1.0 + forces_mae: 1.0 + optimizer: + _target_: torch.optim.Adam + lr: 0.005 + lr_scheduler: + scheduler: + _target_: torch.optim.lr_scheduler.ReduceLROnPlateau + factor: 0.5 + patience: 20 + threshold: 0.01 + min_lr: 1.0e-06 + monitor: val0_epoch/weighted_sum + interval: epoch + frequency: 1 + model: + _target_: nequip.model.NequIPGNNModel + seed: 42 + model_dtype: float32 + type_names: + - C + r_max: 5.0 + num_bessels: 8 + bessel_trainable: false + polynomial_cutoff_p: 6 + num_layers: 4 + l_max: 2 + parity: true + num_features: 32 + radial_mlp_depth: 2 + radial_mlp_width: 64 + avg_num_neighbors: 86.01875 + per_type_energy_scales: + C: 2.293477411300846 + per_type_energy_shifts: -163.60597463189032 + per_type_energy_scales_trainable: false + per_type_energy_shifts_trainable: false +ema_decay: 0.999 diff --git a/2_training/forces/outputs/2026-03-03/13-26-03/nequip_diamond/version_0/metrics.csv b/2_training/forces/outputs/2026-03-03/13-26-03/nequip_diamond/version_0/metrics.csv new file mode 100644 index 0000000000000000000000000000000000000000..25cad6c01981b661625e8d758eb0025bdf965a38 --- /dev/null +++ b/2_training/forces/outputs/2026-03-03/13-26-03/nequip_diamond/version_0/metrics.csv @@ -0,0 +1,23 @@ 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13:26:03,401][nequip.utils.versions.package_versions][INFO] - [rank: 0] Version Information: +[2026-03-03 13:26:03,401][nequip.utils.versions.package_versions][INFO] - [rank: 0] torch 2.8.0 +[2026-03-03 13:26:03,401][nequip.utils.versions.package_versions][INFO] - [rank: 0] e3nn 0.5.9 +[2026-03-03 13:26:03,401][nequip.utils.versions.package_versions][INFO] - [rank: 0] nequip 0.16.3 +[2026-03-03 13:26:03,401][nequip.scripts.train][INFO] - [rank: 0] This `nequip-train` run will perform the following tasks: ['train', 'test'] +[2026-03-03 13:26:03,401][nequip.scripts.train][INFO] - [rank: 0] and use the output directory provided by Hydra: /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/outputs/2026-03-03/13-26-03 +[2026-03-03 13:26:03,426][nequip.scripts.train][INFO] - [rank: 0] Building datamodule ... +[2026-03-03 13:26:03,434][nequip.data.datamodule._base_datamodule][INFO] - [rank: 0] Found 1 training dataset(s), 1 validation dataset(s), 1 test dataset(s), and 0 predict dataset(s). +[2026-03-03 13:26:03,815][nequip.data.stats_manager][INFO] - [rank: 0] Computed data statistics: +[2026-03-03 13:26:03,815][nequip.data.stats_manager][INFO] - [rank: 0] num_neighbors_mean: 86.01875 +[2026-03-03 13:26:03,815][nequip.data.stats_manager][INFO] - [rank: 0] per_type_num_neighbors_mean_C: 86.01875 +[2026-03-03 13:26:03,815][nequip.data.stats_manager][INFO] - [rank: 0] per_atom_energy_mean: -163.60597463189032 +[2026-03-03 13:26:03,816][nequip.data.stats_manager][INFO] - [rank: 0] forces_rms: 2.293477411300846 +[2026-03-03 13:26:03,816][nequip.data.stats_manager][INFO] - [rank: 0] per_type_forces_rms_C: 2.293477411300846 +[2026-03-03 13:26:03,819][nequip.scripts.train][INFO] - [rank: 0] Building model and training_module from scratch ... +[2026-03-03 13:26:04,707][nequip.scripts.train][INFO] - [rank: 0] TRAIN RUN START diff --git a/2_training/forces/outputs/2026-03-03/13-29-04/.hydra/config.yaml b/2_training/forces/outputs/2026-03-03/13-29-04/.hydra/config.yaml new file mode 100644 index 0000000000000000000000000000000000000000..82107db6267778ee5ef3eabab72bc5fe8ed9213d --- /dev/null +++ b/2_training/forces/outputs/2026-03-03/13-29-04/.hydra/config.yaml @@ -0,0 +1,110 @@ +run: +- train +- test +cutoff_radius: 5.0 +num_layers: 4 +l_max: 2 +num_features: 32 +model_type_names: +- C +chemical_species: ${model_type_names} +monitored_metric: val0_epoch/weighted_sum +data: + _target_: nequip.data.datamodule.ASEDataModule + seed: 42 + split_dataset: + file_path: ${hydra:runtime.cwd}/dataset.xyz + train: 0.8 + val: 0.1 + test: 0.1 + transforms: + - _target_: nequip.data.transforms.ChemicalSpeciesToAtomTypeMapper + model_type_names: ${model_type_names} + - _target_: nequip.data.transforms.NeighborListTransform + r_max: ${cutoff_radius} + train_dataloader: + _target_: torch.utils.data.DataLoader + batch_size: 2 + num_workers: 4 + shuffle: true + val_dataloader: + _target_: torch.utils.data.DataLoader + batch_size: 10 + num_workers: ${data.train_dataloader.num_workers} + test_dataloader: ${data.val_dataloader} + stats_manager: + _target_: nequip.data.CommonDataStatisticsManager + dataloader_kwargs: + batch_size: 10 + type_names: ${model_type_names} +trainer: + _target_: lightning.Trainer + accelerator: gpu + enable_checkpointing: true + max_epochs: 2000 + log_every_n_steps: 10 + logger: + _target_: lightning.pytorch.loggers.CSVLogger + save_dir: ${hydra:runtime.output_dir} + name: nequip_diamond + callbacks: + - _target_: lightning.pytorch.callbacks.EarlyStopping + monitor: ${monitored_metric} + min_delta: 0.0001 + patience: 50 + - _target_: lightning.pytorch.callbacks.ModelCheckpoint + monitor: ${monitored_metric} + dirpath: ${hydra:runtime.output_dir} + filename: best + save_last: true + - _target_: lightning.pytorch.callbacks.LearningRateMonitor + logging_interval: epoch +training_module: + _target_: nequip.train.EMALightningModule + ema_decay: 0.999 + loss: + _target_: nequip.train.EnergyForceLoss + per_atom_energy: true + coeffs: + total_energy: 1.0 + forces: 1.0 + val_metrics: + _target_: nequip.train.EnergyForceMetrics + coeffs: + total_energy_mae: 1.0 + forces_mae: 1.0 + train_metrics: ${training_module.val_metrics} + test_metrics: ${training_module.val_metrics} + optimizer: + _target_: torch.optim.Adam + lr: 0.005 + lr_scheduler: + scheduler: + _target_: torch.optim.lr_scheduler.ReduceLROnPlateau + factor: 0.5 + patience: 20 + threshold: 0.01 + min_lr: 1.0e-06 + monitor: ${monitored_metric} + interval: epoch + frequency: 1 + model: + _target_: nequip.model.NequIPGNNModel + seed: 42 + model_dtype: float32 + type_names: ${model_type_names} + r_max: ${cutoff_radius} + num_bessels: 8 + bessel_trainable: false + polynomial_cutoff_p: 6 + num_layers: ${num_layers} + l_max: ${l_max} + parity: true + num_features: ${num_features} + radial_mlp_depth: 2 + radial_mlp_width: 64 + avg_num_neighbors: ${training_data_stats:num_neighbors_mean} + per_type_energy_scales: ${training_data_stats:per_type_forces_rms} + per_type_energy_shifts: ${training_data_stats:per_atom_energy_mean} + per_type_energy_scales_trainable: false + per_type_energy_shifts_trainable: false diff --git a/2_training/forces/outputs/2026-03-03/13-29-04/.hydra/hydra.yaml b/2_training/forces/outputs/2026-03-03/13-29-04/.hydra/hydra.yaml new file mode 100644 index 0000000000000000000000000000000000000000..e29edc9fe49f4209b6a745bcd5356bea15ae9271 --- /dev/null +++ b/2_training/forces/outputs/2026-03-03/13-29-04/.hydra/hydra.yaml @@ -0,0 +1,154 @@ +hydra: + run: + dir: outputs/${now:%Y-%m-%d}/${now:%H-%M-%S} + sweep: + dir: multirun/${now:%Y-%m-%d}/${now:%H-%M-%S} + subdir: ${hydra.job.num} + launcher: + _target_: hydra._internal.core_plugins.basic_launcher.BasicLauncher + sweeper: + _target_: hydra._internal.core_plugins.basic_sweeper.BasicSweeper + max_batch_size: null + params: null + help: + app_name: ${hydra.job.name} + header: '${hydra.help.app_name} is powered by Hydra. + + ' + footer: 'Powered by Hydra (https://hydra.cc) + + Use --hydra-help to view Hydra specific help + + ' + template: '${hydra.help.header} + + == Configuration groups == + + Compose your configuration from those groups (group=option) + + + $APP_CONFIG_GROUPS + + + == Config == + + Override anything in the config (foo.bar=value) + + + $CONFIG + + + ${hydra.help.footer} + + ' + hydra_help: + template: 'Hydra (${hydra.runtime.version}) + + See https://hydra.cc for more info. + + + == Flags == + + $FLAGS_HELP + + + == Configuration groups == + + Compose your configuration from those groups (For example, append hydra/job_logging=disabled + to command line) + + + $HYDRA_CONFIG_GROUPS + + + Use ''--cfg hydra'' to Show the Hydra config. + + ' + hydra_help: ??? + hydra_logging: + version: 1 + formatters: + simple: + format: '[%(asctime)s][HYDRA] %(message)s' + handlers: + console: + class: logging.StreamHandler + formatter: simple + stream: ext://sys.stdout + root: + level: INFO + handlers: + - console + loggers: + logging_example: + level: DEBUG + disable_existing_loggers: false + job_logging: + version: 1 + formatters: + simple: + format: '[%(asctime)s][%(name)s][%(levelname)s] - %(message)s' + handlers: + console: + class: logging.StreamHandler + formatter: simple + stream: ext://sys.stdout + file: + class: logging.FileHandler + formatter: simple + filename: ${hydra.runtime.output_dir}/${hydra.job.name}.log + root: + level: INFO + handlers: + - console + - file + disable_existing_loggers: false + env: {} + mode: RUN + searchpath: [] + callbacks: {} + output_subdir: .hydra + overrides: + hydra: + - hydra.mode=RUN + task: [] + job: + name: train + chdir: null + override_dirname: '' + id: ??? + num: ??? + config_name: train + env_set: {} + env_copy: [] + config: + override_dirname: + kv_sep: '=' + item_sep: ',' + exclude_keys: [] + runtime: + version: 1.3.2 + version_base: '1.3' + cwd: /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces + config_sources: + - path: hydra.conf + schema: pkg + provider: hydra + - path: /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces + schema: file + provider: main + - path: '' + schema: structured + provider: schema + output_dir: /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/outputs/2026-03-03/13-29-04 + choices: + hydra/env: default + hydra/callbacks: null + hydra/job_logging: default + hydra/hydra_logging: default + hydra/hydra_help: default + hydra/help: default + hydra/sweeper: basic + hydra/launcher: basic + hydra/output: default + verbose: false diff --git a/2_training/forces/outputs/2026-03-03/13-29-04/.hydra/overrides.yaml b/2_training/forces/outputs/2026-03-03/13-29-04/.hydra/overrides.yaml new file mode 100644 index 0000000000000000000000000000000000000000..fe51488c7066f6687ef680d6bfaa4f7768ef205c --- /dev/null +++ b/2_training/forces/outputs/2026-03-03/13-29-04/.hydra/overrides.yaml @@ -0,0 +1 @@ +[] diff --git a/2_training/forces/outputs/2026-03-03/13-29-04/best.ckpt b/2_training/forces/outputs/2026-03-03/13-29-04/best.ckpt new file mode 100644 index 0000000000000000000000000000000000000000..396fc172862cf6569324883b02b8a3323bbee863 --- /dev/null +++ b/2_training/forces/outputs/2026-03-03/13-29-04/best.ckpt @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:17846ea3985aecd3dfd4f1ba76967543d1077e3002f1beda518dd2dade098565 +size 12381899 diff --git a/2_training/forces/outputs/2026-03-03/13-29-04/last.ckpt b/2_training/forces/outputs/2026-03-03/13-29-04/last.ckpt new file mode 100644 index 0000000000000000000000000000000000000000..396fc172862cf6569324883b02b8a3323bbee863 --- /dev/null +++ b/2_training/forces/outputs/2026-03-03/13-29-04/last.ckpt @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:17846ea3985aecd3dfd4f1ba76967543d1077e3002f1beda518dd2dade098565 +size 12381899 diff --git a/2_training/forces/outputs/2026-03-03/13-29-04/nequip_diamond/version_0/hparams.yaml b/2_training/forces/outputs/2026-03-03/13-29-04/nequip_diamond/version_0/hparams.yaml new file mode 100644 index 0000000000000000000000000000000000000000..d5d78c168a3b0d54995fd98fc5e57eef3580771c --- /dev/null +++ b/2_training/forces/outputs/2026-03-03/13-29-04/nequip_diamond/version_0/hparams.yaml @@ -0,0 +1,186 @@ +model: + _target_: nequip.model.NequIPGNNModel + seed: 42 + model_dtype: float32 + type_names: + - C + r_max: 5.0 + num_bessels: 8 + bessel_trainable: false + polynomial_cutoff_p: 6 + num_layers: 4 + l_max: 2 + parity: true + num_features: 32 + radial_mlp_depth: 2 + radial_mlp_width: 64 + avg_num_neighbors: 86.01875 + per_type_energy_scales: + C: 2.293477411300846 + per_type_energy_shifts: -163.60597463189032 + per_type_energy_scales_trainable: false + per_type_energy_shifts_trainable: false +optimizer: + _target_: torch.optim.Adam + lr: 0.005 +lr_scheduler: + scheduler: + _target_: torch.optim.lr_scheduler.ReduceLROnPlateau + factor: 0.5 + patience: 20 + threshold: 0.01 + min_lr: 1.0e-06 + monitor: val0_epoch/weighted_sum + interval: epoch + frequency: 1 +loss: + _target_: nequip.train.EnergyForceLoss + per_atom_energy: true + coeffs: + total_energy: 1.0 + forces: 1.0 +train_metrics: + _target_: nequip.train.EnergyForceMetrics + coeffs: + total_energy_mae: 1.0 + forces_mae: 1.0 +val_metrics: + _target_: nequip.train.EnergyForceMetrics + coeffs: + total_energy_mae: 1.0 + forces_mae: 1.0 +test_metrics: + _target_: nequip.train.EnergyForceMetrics + coeffs: + total_energy_mae: 1.0 + forces_mae: 1.0 +num_datasets: + train: 1 + val: 1 + test: 1 + predict: 0 +info_dict: + versions: + torch: 2.8.0 + e3nn: 0.5.9 + nequip: 0.16.3 + data: + _target_: nequip.data.datamodule.ASEDataModule + seed: 42 + split_dataset: + file_path: /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/dataset.xyz + train: 0.8 + val: 0.1 + test: 0.1 + transforms: + - _target_: nequip.data.transforms.ChemicalSpeciesToAtomTypeMapper + model_type_names: + - C + - _target_: nequip.data.transforms.NeighborListTransform + r_max: 5.0 + train_dataloader: + _target_: torch.utils.data.DataLoader + batch_size: 2 + num_workers: 4 + shuffle: true + val_dataloader: + _target_: torch.utils.data.DataLoader + batch_size: 10 + num_workers: 4 + test_dataloader: + _target_: torch.utils.data.DataLoader + batch_size: 10 + num_workers: 4 + stats_manager: + _target_: nequip.data.CommonDataStatisticsManager + dataloader_kwargs: + batch_size: 10 + type_names: + - C + trainer: + _target_: lightning.Trainer + accelerator: gpu + enable_checkpointing: true + max_epochs: 2000 + log_every_n_steps: 10 + logger: + _target_: lightning.pytorch.loggers.CSVLogger + save_dir: /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/outputs/2026-03-03/13-29-04 + name: nequip_diamond + callbacks: + - _target_: lightning.pytorch.callbacks.EarlyStopping + monitor: val0_epoch/weighted_sum + min_delta: 0.0001 + patience: 50 + - _target_: lightning.pytorch.callbacks.ModelCheckpoint + monitor: val0_epoch/weighted_sum + dirpath: /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/outputs/2026-03-03/13-29-04 + filename: best + save_last: true + - _target_: lightning.pytorch.callbacks.LearningRateMonitor + logging_interval: epoch + global_options: + allow_tf32: false + runs: + - train + - test + training_module: + _target_: nequip.train.EMALightningModule + ema_decay: 0.999 + loss: + _target_: nequip.train.EnergyForceLoss + per_atom_energy: true + coeffs: + total_energy: 1.0 + forces: 1.0 + val_metrics: + _target_: nequip.train.EnergyForceMetrics + coeffs: + total_energy_mae: 1.0 + forces_mae: 1.0 + train_metrics: + _target_: nequip.train.EnergyForceMetrics + coeffs: + total_energy_mae: 1.0 + forces_mae: 1.0 + test_metrics: + _target_: nequip.train.EnergyForceMetrics + coeffs: + total_energy_mae: 1.0 + forces_mae: 1.0 + optimizer: + _target_: torch.optim.Adam + lr: 0.005 + lr_scheduler: + scheduler: + _target_: torch.optim.lr_scheduler.ReduceLROnPlateau + factor: 0.5 + patience: 20 + threshold: 0.01 + min_lr: 1.0e-06 + monitor: val0_epoch/weighted_sum + interval: epoch + frequency: 1 + model: + _target_: nequip.model.NequIPGNNModel + seed: 42 + model_dtype: float32 + type_names: + - C + r_max: 5.0 + num_bessels: 8 + bessel_trainable: false + polynomial_cutoff_p: 6 + num_layers: 4 + l_max: 2 + parity: true + num_features: 32 + radial_mlp_depth: 2 + radial_mlp_width: 64 + avg_num_neighbors: 86.01875 + per_type_energy_scales: + C: 2.293477411300846 + per_type_energy_shifts: -163.60597463189032 + per_type_energy_scales_trainable: false + per_type_energy_shifts_trainable: false +ema_decay: 0.999 diff --git a/2_training/forces/outputs/2026-03-03/13-29-04/nequip_diamond/version_0/metrics.csv b/2_training/forces/outputs/2026-03-03/13-29-04/nequip_diamond/version_0/metrics.csv new file mode 100644 index 0000000000000000000000000000000000000000..296eca7cca9926bb7ffb9f2828658e2ed4902e64 --- /dev/null +++ b/2_training/forces/outputs/2026-03-03/13-29-04/nequip_diamond/version_0/metrics.csv @@ -0,0 +1,937 @@ 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Information: +[2026-03-03 13:29:04,337][nequip.utils.versions.package_versions][INFO] - [rank: 0] torch 2.8.0 +[2026-03-03 13:29:04,337][nequip.utils.versions.package_versions][INFO] - [rank: 0] e3nn 0.5.9 +[2026-03-03 13:29:04,337][nequip.utils.versions.package_versions][INFO] - [rank: 0] nequip 0.16.3 +[2026-03-03 13:29:04,337][nequip.scripts.train][INFO] - [rank: 0] This `nequip-train` run will perform the following tasks: ['train', 'test'] +[2026-03-03 13:29:04,337][nequip.scripts.train][INFO] - [rank: 0] and use the output directory provided by Hydra: /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/outputs/2026-03-03/13-29-04 +[2026-03-03 13:29:04,368][nequip.scripts.train][INFO] - [rank: 0] Building datamodule ... +[2026-03-03 13:29:04,376][nequip.data.datamodule._base_datamodule][INFO] - [rank: 0] Found 1 training dataset(s), 1 validation dataset(s), 1 test dataset(s), and 0 predict dataset(s). +[2026-03-03 13:29:04,752][nequip.data.stats_manager][INFO] - [rank: 0] Computed data statistics: +[2026-03-03 13:29:04,752][nequip.data.stats_manager][INFO] - [rank: 0] num_neighbors_mean: 86.01875 +[2026-03-03 13:29:04,753][nequip.data.stats_manager][INFO] - [rank: 0] per_type_num_neighbors_mean_C: 86.01875 +[2026-03-03 13:29:04,753][nequip.data.stats_manager][INFO] - [rank: 0] per_atom_energy_mean: -163.60597463189032 +[2026-03-03 13:29:04,753][nequip.data.stats_manager][INFO] - [rank: 0] forces_rms: 2.293477411300846 +[2026-03-03 13:29:04,753][nequip.data.stats_manager][INFO] - [rank: 0] per_type_forces_rms_C: 2.293477411300846 +[2026-03-03 13:29:04,757][nequip.scripts.train][INFO] - [rank: 0] Building model and training_module from scratch ... +[2026-03-03 13:29:05,655][nequip.scripts.train][INFO] - [rank: 0] TRAIN RUN START +[2026-03-03 13:38:14,891][nequip.scripts.train][INFO] - [rank: 0] TRAIN RUN END +[2026-03-03 13:38:14,891][nequip.scripts.train][INFO] - [rank: 0] TEST RUN START +[2026-03-03 13:38:15,232][nequip.scripts.train][INFO] - [rank: 0] TEST RUN END diff --git a/2_training/forces/phonon_comparison_ref.png b/2_training/forces/phonon_comparison_ref.png new file mode 100644 index 0000000000000000000000000000000000000000..5d71cbf9bf99632e55c974311d33c475181424d9 --- /dev/null +++ b/2_training/forces/phonon_comparison_ref.png @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:47e7216bc5975aaea1d1e0212795ace255aa153bce64cf9e1b447f0722a80044 +size 31511 diff --git a/2_training/forces/phonon_slides.py b/2_training/forces/phonon_slides.py new file mode 100644 index 0000000000000000000000000000000000000000..040f854d7b3e2a03b65c8b872bbf3ae461d5404e --- /dev/null +++ b/2_training/forces/phonon_slides.py @@ -0,0 +1,88 @@ +#!/usr/bin/env python +"""Phonon bar chart for slides - APS style. +Uses pre-computed data: _phonopy_freqs_ref.json and reference qpoints.yaml. +Outputs: pictures_ml/nequip_phonons.png +""" +import json +import os +import re + +import numpy as np +import yaml +import matplotlib +matplotlib.use('Agg') +import matplotlib.pyplot as plt + +SCRIPT_DIR = os.path.dirname(os.path.abspath(__file__)) +OUT_PATH = '/home/apolyukhin/git/aps_slides/random_slides/pictures_ml/nequip_phonons.png' + +REF_QE_QPOINTS_YAML = ( + '/home/apolyukhin/scripts/ml/diamond-qe/diamond_epc/displacements/qpoints.yaml' +) + +# ============================================================================= +# APS slides style +# ============================================================================= +marp_text_color = "#575279" +color_dfpt = "mediumseagreen" # DFT color +color_ml = "black" # ML color +alpha = 0.8 +legend_alpha = 0.5 +line_width = 3 +fontsize = 22 + +plt.rcParams.update({ + 'font.size': fontsize, + 'mathtext.fontset': 'cm', + 'text.color': marp_text_color, + 'axes.labelcolor': marp_text_color, + 'xtick.color': marp_text_color, + 'ytick.color': marp_text_color, + 'axes.edgecolor': marp_text_color, + 'axes.labelpad': 10, +}) + +cm1_per_thz = 33.35641 + +# ============================================================================= +# Load data +# ============================================================================= +freqs_json = os.path.join(SCRIPT_DIR, '_phonopy_freqs_ref.json') +with open(freqs_json) as f: + ml_thz = np.array(json.load(f)['freqs_thz']) + +with open(REF_QE_QPOINTS_YAML) as f: + data = yaml.safe_load(f) +qe_cm1 = np.array([b['frequency'] for b in data['phonon'][0]['band']]) +qe_thz = qe_cm1 / cm1_per_thz + +dfpt_cm1 = qe_thz * cm1_per_thz +ml_cm1 = ml_thz * cm1_per_thz + +n = max(len(dfpt_cm1), len(ml_cm1)) +modes = np.arange(1, n + 1) +d = np.pad(dfpt_cm1, (0, n - len(dfpt_cm1))) +m = np.pad(ml_cm1, (0, n - len(ml_cm1))) + +# MAE +mae = np.mean(np.abs(d - m)) +print(f'MAE: {mae:.1f} cm-1') + +# ============================================================================= +# Plot +# ============================================================================= +fig, ax = plt.subplots(figsize=(8, 5.5), facecolor='none') +ax.set_facecolor('none') + +w = 0.35 +ax.bar(modes - w/2, d, w, label='DFPT', color=color_dfpt, alpha=alpha) +ax.bar(modes + w/2, m, w, label='ML (NequIP)', color=color_ml, alpha=alpha) + +ax.set_xlabel('Mode') +ax.set_ylabel('Frequency (cm$^{-1}$)') +ax.set_xticks(modes) +ax.legend(loc='upper left', framealpha=legend_alpha, fontsize=0.75*fontsize) + +plt.tight_layout() +plt.savefig(OUT_PATH, dpi=300, transparent=True, bbox_inches='tight') +print(f'Saved: {OUT_PATH}') diff --git a/2_training/forces/train.yaml b/2_training/forces/train.yaml new file mode 100644 index 0000000000000000000000000000000000000000..ad8214df5958e543d436c1a2ed49439f69a970dc --- /dev/null +++ b/2_training/forces/train.yaml @@ -0,0 +1,132 @@ +# NequIP training config for diamond ML interatomic potential +# Trained on 50 displaced 2x2x2 FCC diamond supercells (QE PBE, ecutwfc=60 Ry) + +run: [train, test] + +cutoff_radius: 5.0 # Angstrom — covers ~5 neighbor shells in diamond +num_layers: 4 +l_max: 2 # l=2 for better angular accuracy (diamond has sp3 bonding) +num_features: 32 # 32 is safe for 6GB GPU with l_max=2 + +model_type_names: [C] +chemical_species: ${model_type_names} +monitored_metric: val0_epoch/weighted_sum + +data: + _target_: nequip.data.datamodule.ASEDataModule + seed: 42 + + split_dataset: + file_path: ${hydra:runtime.cwd}/dataset.xyz + train: 0.8 # 40 train + val: 0.1 # 5 val + test: 0.1 # 5 test + + transforms: + - _target_: nequip.data.transforms.ChemicalSpeciesToAtomTypeMapper + model_type_names: ${model_type_names} + - _target_: nequip.data.transforms.NeighborListTransform + r_max: ${cutoff_radius} + + train_dataloader: + _target_: torch.utils.data.DataLoader + batch_size: 2 + num_workers: 4 + shuffle: true + val_dataloader: + _target_: torch.utils.data.DataLoader + batch_size: 10 + num_workers: ${data.train_dataloader.num_workers} + test_dataloader: ${data.val_dataloader} + + stats_manager: + _target_: nequip.data.CommonDataStatisticsManager + dataloader_kwargs: + batch_size: 10 + type_names: ${model_type_names} + +trainer: + _target_: lightning.Trainer + accelerator: gpu + enable_checkpointing: true + max_epochs: 2000 + log_every_n_steps: 10 + + logger: + _target_: lightning.pytorch.loggers.CSVLogger + save_dir: ${hydra:runtime.output_dir} + name: nequip_diamond + + callbacks: + - _target_: lightning.pytorch.callbacks.EarlyStopping + monitor: ${monitored_metric} + min_delta: 1e-4 + patience: 50 + + - _target_: lightning.pytorch.callbacks.ModelCheckpoint + monitor: ${monitored_metric} + dirpath: ${hydra:runtime.output_dir} + filename: best + save_last: true + + - _target_: lightning.pytorch.callbacks.LearningRateMonitor + logging_interval: epoch + +training_module: + _target_: nequip.train.EMALightningModule + ema_decay: 0.999 + + loss: + _target_: nequip.train.EnergyForceLoss + per_atom_energy: true + coeffs: + total_energy: 1.0 + forces: 1.0 + + val_metrics: + _target_: nequip.train.EnergyForceMetrics + coeffs: + total_energy_mae: 1.0 + forces_mae: 1.0 + train_metrics: ${training_module.val_metrics} + test_metrics: ${training_module.val_metrics} + + optimizer: + _target_: torch.optim.Adam + lr: 0.005 + + lr_scheduler: + scheduler: + _target_: torch.optim.lr_scheduler.ReduceLROnPlateau + factor: 0.5 + patience: 20 + threshold: 0.01 + min_lr: 1e-6 + monitor: ${monitored_metric} + interval: epoch + frequency: 1 + + model: + _target_: nequip.model.NequIPGNNModel + seed: 42 + model_dtype: float32 + type_names: ${model_type_names} + r_max: ${cutoff_radius} + + num_bessels: 8 + bessel_trainable: false + polynomial_cutoff_p: 6 + + num_layers: ${num_layers} + l_max: ${l_max} + parity: true + num_features: ${num_features} + + radial_mlp_depth: 2 + radial_mlp_width: 64 + + avg_num_neighbors: ${training_data_stats:num_neighbors_mean} + per_type_energy_scales: ${training_data_stats:per_type_forces_rms} + per_type_energy_shifts: ${training_data_stats:per_atom_energy_mean} + per_type_energy_scales_trainable: false + per_type_energy_shifts_trainable: false diff --git a/2_training/forces/train_force.py b/2_training/forces/train_force.py new file mode 100644 index 0000000000000000000000000000000000000000..c80bd7fba9caebb022d46b9841f222a4275692de --- /dev/null +++ b/2_training/forces/train_force.py @@ -0,0 +1,477 @@ +#!/usr/bin/env python +"""Train NequIP force field for diamond; compare DFPT and ML phonons at Gamma. + +Steps: + 1. Build forces/dataset.xyz from QE displaced configs + (re-runs SCF with tprnfor=.true. for any disp without forces) + 2. Run DFPT (ph.x) on pristine UC at q=Gamma + 3. Train NequIP MLIP (nequip-train train.yaml) in deeph conda env + 4. Compile model to diamond_ase.nequip.pt2 (nequip-compile) + 5. Run phonopy + NequIP calculator to get ML Gamma frequencies + 6. Plot + print comparison: DFPT vs ML phonons + +Usage: + python train_force.py [params.json] + python train_force.py [params.json] --skip-training # use existing checkpoint +""" +import glob +import json +import os +import re +import subprocess +import sys + +import numpy as np +import matplotlib +matplotlib.use('Agg') +import matplotlib.pyplot as plt + +SCRIPT_DIR = os.path.dirname(os.path.abspath(__file__)) +DATA_DIR = os.path.abspath(os.path.join(SCRIPT_DIR, '..', '..', '1_data_prepare', 'data')) +PARAMS_DEFAULT = os.path.abspath(os.path.join(SCRIPT_DIR, '..', '..', '1_data_prepare', 'params.json')) + +DATASET_XYZ = os.path.join(SCRIPT_DIR, 'dataset.xyz') +DFPT_DIR = os.path.join(SCRIPT_DIR, 'dfpt') +OUTPUTS_DIR = os.path.join(SCRIPT_DIR, 'outputs') +PT2_PATH = os.path.join(SCRIPT_DIR, 'diamond_ase.nequip.pth') +PT2_REF_PATH = os.path.join(SCRIPT_DIR, 'diamond_ase_ref.nequip.pt2') +TRAIN_YAML = os.path.join(SCRIPT_DIR, 'train.yaml') + +# Reference QE phonon frequencies (phonopy+QE finite difference, not DFPT) +REF_QE_QPOINTS_YAML = ( + '/home/apolyukhin/scripts/ml/diamond-qe/diamond_epc/displacements/qpoints.yaml' +) + +RY2EV = 13.605693122994 # Rydberg → eV +RY_BOHR2EVANG = 25.71104309541616 # Ry/bohr → eV/Å + + +def load_params(path=None): + with open(path or PARAMS_DEFAULT) as f: + return json.load(f) + + +# --------------------------------------------------------------------------- +# Step 1: Build forces dataset +# --------------------------------------------------------------------------- + +def has_forces_in_pwout(pw_out_path): + """Return True if pw.out already contains force output.""" + try: + with open(pw_out_path) as f: + for line in f: + if 'Forces acting on atoms' in line: + return True + except FileNotFoundError: + pass + return False + + +def add_tprnfor_to_pwin(pw_in_path): + """Patch pw.in to add tprnfor = .true. in &CONTROL (idempotent).""" + with open(pw_in_path) as f: + content = f.read() + if 'tprnfor' in content: + return + content = content.replace('&CONTROL', '&CONTROL\n tprnfor = .true.') + with open(pw_in_path, 'w') as f: + f.write(content) + + +def read_qe_forces(pw_out_path): + """Parse energy (eV) and forces (eV/Å) from a QE pw.out with tprnfor.""" + with open(pw_out_path) as f: + text = f.read() + + energy_match = re.search(r'!\s+total energy\s+=\s+([-\d.]+)\s+Ry', text) + if not energy_match: + raise ValueError(f'No converged energy in {pw_out_path}') + energy_ev = float(energy_match.group(1)) * RY2EV + + # Locate "Forces acting on atoms" header and read only the TOTAL forces block. + # QE also prints decompositions (non-local, ionic, ...) with the same + # "atom N type T force = fx fy fz" format, so we stop at the first blank line + # or "The ... to forces" line after the initial block. + m = re.search(r'Forces acting on atoms.*?\n', text) + if not m: + raise ValueError(f'No forces in {pw_out_path}') + block_start = m.end() + + forces = [] + for line in text[block_start:].split('\n'): + if not line.strip(): + if forces: + break # blank line ends the total-force block + continue + if line.strip().startswith('The '): + break # start of decomposition sub-section + parts = line.split() + if len(parts) >= 9 and 'atom' in parts: + forces.append([float(parts[-3]), float(parts[-2]), float(parts[-1])]) + if not forces: + raise ValueError(f'Could not parse force lines in {pw_out_path}') + return energy_ev, np.array(forces) * RY_BOHR2EVANG + + +def build_forces_dataset(params): + """Build dataset.xyz from all disp-XX QE outputs; re-run SCF if forces missing.""" + if os.path.exists(DATASET_XYZ): + print(f' Dataset exists: {DATASET_XYZ}') + return + + from ase.io import read as ase_read, write as ase_write + from ase.calculators.singlepoint import SinglePointCalculator + + qe_setup = params['paths']['qe_setup'] + np_qe = params['execution']['mpi_np'] + disp_dirs = sorted(glob.glob(os.path.join(DATA_DIR, 'disp-*'))) + print(f' Processing {len(disp_dirs)} displaced configs...') + + atoms_list = [] + for disp_dir in disp_dirs: + label = os.path.basename(disp_dir) + scf_dir = os.path.join(disp_dir, 'scf') + pw_in = os.path.join(scf_dir, 'pw.in') + pw_out = os.path.join(scf_dir, 'pw.out') + + if not has_forces_in_pwout(pw_out): + print(f' [{label}] Re-running SCF with tprnfor=.true. ...') + add_tprnfor_to_pwin(pw_in) + bash_cmd = (f"source {qe_setup} 2>/dev/null; " + f"mpirun -np {np_qe} pw.x < pw.in > pw.out 2>&1") + subprocess.run(['bash', '-c', bash_cmd], cwd=scf_dir, check=True) + else: + print(f' [{label}] Forces already in pw.out') + + energy_ev, forces_evang = read_qe_forces(pw_out) + atoms = ase_read(pw_out, format='espresso-out') + atoms.calc = SinglePointCalculator( + atoms, energy=energy_ev, forces=forces_evang) + atoms_list.append(atoms) + fmax = np.abs(forces_evang).max() + print(f' [{label}] E={energy_ev:.4f} eV |F|max={fmax:.4f} eV/Å') + + ase_write(DATASET_XYZ, atoms_list, format='extxyz') + print(f' Wrote {len(atoms_list)} structures → {DATASET_XYZ}') + + +# --------------------------------------------------------------------------- +# Step 2: DFPT at Gamma +# --------------------------------------------------------------------------- + +def run_dfpt(params): + """Run ph.x on pristine UC at q=Gamma; skip if ph.out already exists.""" + ph_out = os.path.join(DFPT_DIR, 'ph.out') + if os.path.exists(ph_out): + print(f' DFPT output exists: {ph_out}') + return + + uc_scf_dir = os.path.join(DATA_DIR, 'bands', 'uc', 'scf') + os.makedirs(DFPT_DIR, exist_ok=True) + + ph_in_text = ( + "Phonons at Gamma\n" + "&inputph\n" + " prefix = 'diamond'\n" + f" outdir = '{uc_scf_dir}/'\n" + f" fildyn = '{DFPT_DIR}/dynmat.dat'\n" + " ldisp = .false.\n" + "/\n" + "0.0 0.0 0.0\n" + ) + with open(os.path.join(DFPT_DIR, 'ph.in'), 'w') as f: + f.write(ph_in_text) + + qe_setup = params['paths']['qe_setup'] + np_qe = params['execution']['mpi_np'] + bash_cmd = (f"source {qe_setup} 2>/dev/null; " + f"mpirun -np {np_qe} ph.x < ph.in > ph.out 2>&1") + print(' Running ph.x at q=Gamma ...') + subprocess.run(['bash', '-c', bash_cmd], cwd=DFPT_DIR, check=True) + print(f' DFPT done: {ph_out}') + + +def parse_dfpt_gamma_freqs(): + """Parse Gamma phonon frequencies from ph.out → (thz_array, cm1_array).""" + ph_out = os.path.join(DFPT_DIR, 'ph.out') + freqs_thz, freqs_cm1 = [], [] + with open(ph_out) as f: + for line in f: + m = re.search( + r'freq\s*\(\s*\d+\)\s*=\s*([\d.]+)\s*\[THz\]\s*=\s*([\d.]+)\s*\[cm-1\]', + line) + if m: + freqs_thz.append(float(m.group(1))) + freqs_cm1.append(float(m.group(2))) + return np.array(freqs_thz), np.array(freqs_cm1) + + +def parse_phonopy_qpoints_yaml(yaml_path=None): + """Read Gamma phonon frequencies from a phonopy qpoints.yaml → (thz, cm1).""" + import yaml as _yaml + path = yaml_path or REF_QE_QPOINTS_YAML + with open(path) as f: + data = _yaml.safe_load(f) + cm1 = np.array([b['frequency'] for b in data['phonon'][0]['band']]) + thz = cm1 / 33.35641 + return thz, cm1 + + +# --------------------------------------------------------------------------- +# Step 3: NequIP training +# --------------------------------------------------------------------------- + +def find_best_checkpoint(): + """Return (ckpt_path, run_dir) for latest best.ckpt, or (None, None).""" + for run_dir in sorted(glob.glob(os.path.join(OUTPUTS_DIR, '*', '*')), + reverse=True): + ckpt = os.path.join(run_dir, 'best.ckpt') + if os.path.exists(ckpt): + return ckpt, run_dir + return None, None + + +def run_nequip_training(params): + """Run nequip-train train.yaml in the deeph conda env.""" + t = params.get('forces', {}) + conda_env = t.get('conda_env', 'deeph') + conda_base = params['paths']['conda_base'] + activate = (f'source {conda_base}/etc/profile.d/conda.sh' + f' && conda activate {conda_env}') + print(f' Running nequip-train (conda: {conda_env}) ...') + # nequip-train uses Hydra: pass --config-path (dir) and --config-name (no .yaml) + subprocess.run( + ['bash', '-c', + f'{activate} && nequip-train --config-path {SCRIPT_DIR} --config-name train'], + cwd=SCRIPT_DIR, check=True) + + +# --------------------------------------------------------------------------- +# Step 4: Compile model +# --------------------------------------------------------------------------- + +def compile_model(params): + """Compile best.ckpt → diamond_ase.nequip.pt2 via nequip-compile.""" + if os.path.exists(PT2_PATH): + print(f' Compiled model exists: {PT2_PATH}') + return + + ckpt, _ = find_best_checkpoint() + if ckpt is None: + print(' ERROR: No checkpoint found; training may not have completed.') + return + + t = params.get('forces', {}) + conda_env = t.get('conda_env', 'deeph') + conda_base = params['paths']['conda_base'] + activate = (f'source {conda_base}/etc/profile.d/conda.sh' + f' && conda activate {conda_env}') + + device = t.get('device', 'cuda') + cmd = (f'{activate} && nequip-compile --mode torchscript' + f' --device {device} --target ase {ckpt} {PT2_PATH}') + print(f' Compiling {os.path.basename(ckpt)} → diamond_ase.nequip.pt2 ...') + subprocess.run(['bash', '-c', cmd], cwd=SCRIPT_DIR, check=True) + print(f' Compiled: {PT2_PATH}') + + +# --------------------------------------------------------------------------- +# Step 5: Phonopy + NequIP at Gamma +# --------------------------------------------------------------------------- + +def run_phonopy_ml(params, model_path=None, freqs_json=None): + """Compute ML Gamma phonon frequencies using phonopy + NequIP calculator. + + Runs in the deeph conda env via a subprocess launcher. + Returns freqs_thz as a (nbands,) numpy array. + """ + model_path = model_path or PT2_PATH + freqs_json = freqs_json or os.path.join(SCRIPT_DIR, '_phonopy_freqs.json') + + t = params.get('forces', {}) + conda_env = t.get('conda_env', 'deeph') + conda_base = params['paths']['conda_base'] + device = t.get('device', 'cuda') + + # Use the original scf.in (ibrav=0, CELL_PARAMETERS angstrom) — the bands + # pw.in uses 'alat' units which newer ASE versions cannot parse. + uc_pw_in = os.path.abspath(os.path.join(DATA_DIR, '..', 'scf.in')) + + launcher = os.path.join(SCRIPT_DIR, '_phonopy_launcher.py') + with open(launcher, 'w') as f: + f.write(f"""import json, numpy as np +import phonopy +from phonopy.structure.atoms import PhonopyAtoms +from nequip.ase import NequIPCalculator +from ase import Atoms +from ase.io import read as ase_read + +uc = ase_read('{uc_pw_in}', format='espresso-in') +calc = NequIPCalculator.from_compiled_model( + '{model_path}', device='{device}', chemical_species_to_atom_type_map=True) + +sc_matrix = [[4, 0, 0], [0, 4, 0], [0, 0, 4]] +ph = phonopy.Phonopy( + unitcell=PhonopyAtoms( + symbols=uc.get_chemical_symbols(), + cell=uc.get_cell(), + scaled_positions=uc.get_scaled_positions(), + ), + supercell_matrix=sc_matrix, + primitive_matrix='auto', +) +ph.generate_displacements(distance=0.01) +supercells = ph.supercells_with_displacements +print(f' Phonopy: {{len(supercells)}} displacements ({{len(supercells[0])}} atoms each)') + +forces_list = [] +for i, sc in enumerate(supercells): + a = Atoms(symbols=sc.get_chemical_symbols(), + positions=sc.get_positions(), + cell=sc.get_cell(), pbc=True) + a.calc = calc + f = a.get_forces() + forces_list.append(f) + if (i + 1) % 5 == 0 or i == 0: + print(f' [{{i+1}}/{{len(supercells)}}] |F|max={{np.abs(f).max():.4f}} eV/A') + +ph.forces = forces_list +ph.produce_force_constants() +ph.run_qpoints([[0, 0, 0]], with_eigenvectors=False) +freqs_thz = ph.get_qpoints_dict()['frequencies'][0].tolist() + +with open('{freqs_json}', 'w') as fp: + json.dump({{'freqs_thz': freqs_thz}}, fp) +print(f' Gamma freqs written to {freqs_json}') +""") + + activate = (f'source {conda_base}/etc/profile.d/conda.sh' + f' && conda activate {conda_env}') + print(f' Running phonopy + NequIP in {conda_env} env ...') + subprocess.run(['bash', '-c', f'{activate} && python {launcher}'], + cwd=SCRIPT_DIR, check=True) + + with open(freqs_json) as fp: + data = json.load(fp) + return np.array(data['freqs_thz']) + + +# --------------------------------------------------------------------------- +# Step 6: Compare and plot +# --------------------------------------------------------------------------- + +def print_phonon_table(dfpt_thz, dfpt_cm1, ml_thz): + """Print mode-by-mode comparison table.""" + cm1_per_thz = 33.35641 + ml_cm1 = ml_thz * cm1_per_thz + n = max(len(dfpt_thz), len(ml_thz)) + print(f"{'Mode':>5} {'DFPT (THz)':>11} {'DFPT (cm-1)':>12} " + f"{'ML (THz)':>10} {'ML (cm-1)':>11} {'Err (cm-1)':>12}") + print('-' * 65) + for i in range(n): + d_thz = dfpt_thz[i] if i < len(dfpt_thz) else 0.0 + d_cm1 = dfpt_cm1[i] if i < len(dfpt_cm1) else 0.0 + m_thz = ml_thz[i] if i < len(ml_thz) else 0.0 + m_cm1 = ml_cm1[i] if i < len(ml_cm1) else 0.0 + print(f'{i+1:>5} {d_thz:>11.4f} {d_cm1:>12.2f} ' + f'{m_thz:>10.4f} {m_cm1:>11.2f} {m_cm1-d_cm1:>+12.2f}') + opt_d = dfpt_thz[dfpt_thz > 1.0] + opt_m = ml_thz[ml_thz > 1.0] + if len(opt_d) and len(opt_m): + err_pct = (np.mean(opt_m) - np.mean(opt_d)) / np.mean(opt_d) * 100 + print(f'\nOptical: DFPT={np.mean(opt_d):.2f} THz, ' + f'ML={np.mean(opt_m):.2f} THz, err={err_pct:+.1f}%') + + +def plot_phonon_comparison(dfpt_thz, ml_thz, outpath): + """Bar chart of DFPT vs ML Gamma phonon frequencies.""" + cm1_per_thz = 33.35641 + dfpt_cm1 = dfpt_thz * cm1_per_thz + ml_cm1 = ml_thz * cm1_per_thz + n = max(len(dfpt_cm1), len(ml_cm1)) + modes = np.arange(1, n + 1) + d = np.pad(dfpt_cm1, (0, n - len(dfpt_cm1))) + m = np.pad(ml_cm1, (0, n - len(ml_cm1))) + + fig, ax = plt.subplots(figsize=(6, 4)) + w = 0.35 + ax.bar(modes - w/2, d, w, label='DFPT (ph.x)', color='steelblue') + ax.bar(modes + w/2, m, w, label='ML (NequIP)', color='tomato') + ax.set_xlabel('Mode') + ax.set_ylabel('Frequency (cm$^{-1}$)') + ax.set_xticks(modes) + ax.set_title('Diamond $\\Gamma$-point phonons: DFPT vs ML (NequIP)') + ax.legend() + fig.tight_layout() + fig.savefig(outpath, dpi=150) + plt.close(fig) + print(f' Saved: {outpath}') + + +# --------------------------------------------------------------------------- +# Main +# --------------------------------------------------------------------------- + +def main(): + skip_training = '--skip-training' in sys.argv + use_ref_model = '--ref-model' in sys.argv + params_path = next((a for a in sys.argv[1:] if not a.startswith('--')), None) + params = load_params(params_path) + + # Diagnostic: run phonopy with reference model and compare to reference QE phonopy+QE data + if use_ref_model: + print('=== DIAGNOSTIC: reference NequIP model ===') + freqs_json = os.path.join(SCRIPT_DIR, '_phonopy_freqs_ref.json') + if os.path.exists(freqs_json): + print(f' Using cached: {freqs_json}') + with open(freqs_json) as fp: + ml_freqs_thz = np.array(json.load(fp)['freqs_thz']) + else: + print(' Running phonopy with reference model...') + ml_freqs_thz = run_phonopy_ml(params, model_path=PT2_REF_PATH, + freqs_json=freqs_json) + qe_thz, qe_cm1 = parse_phonopy_qpoints_yaml() + print('\nGamma phonons — reference model vs reference QE (phonopy+QE):') + print_phonon_table(qe_thz, qe_cm1, ml_freqs_thz) + outpath = os.path.join(SCRIPT_DIR, 'phonon_comparison_ref.png') + plot_phonon_comparison(qe_thz, ml_freqs_thz, outpath) + print('\ntrain_force.py --ref-model done.') + return + + print('Step 1: Building forces dataset...') + build_forces_dataset(params) + + print('\nStep 2: Running DFPT at q=Gamma...') + run_dfpt(params) + + print('\nStep 3: NequIP training...') + ckpt, _ = find_best_checkpoint() + if skip_training and ckpt: + print(f' --skip-training: using existing checkpoint: {ckpt}') + elif ckpt and os.path.exists(PT2_PATH): + print(f' Using existing checkpoint: {ckpt}') + else: + run_nequip_training(params) + ckpt, _ = find_best_checkpoint() + if ckpt is None: + print('ERROR: Training did not produce a checkpoint.') + sys.exit(1) + + print('\nStep 4: Compiling model...') + compile_model(params) + + print('\nStep 5: Running phonopy + NequIP at Gamma...') + ml_freqs_thz = run_phonopy_ml(params) + + print('\nStep 6: Comparing phonons...') + dfpt_thz, dfpt_cm1 = parse_dfpt_gamma_freqs() + print_phonon_table(dfpt_thz, dfpt_cm1, ml_freqs_thz) + + outpath = os.path.join(SCRIPT_DIR, 'phonon_comparison.png') + plot_phonon_comparison(dfpt_thz, ml_freqs_thz, outpath) + + print('\ntrain_force.py done.') + + +if __name__ == '__main__': + main() diff --git a/3_epc/diamond.jl b/3_epc/diamond.jl new file mode 100644 index 0000000000000000000000000000000000000000..1c2bbe9dd85f7b251a91aa2541143fccb0fe098c --- /dev/null +++ b/3_epc/diamond.jl @@ -0,0 +1,166 @@ +#!/usr/bin/env julia +#= +DFT electron-phonon coupling calculation for diamond using ElectronPhonon.jl. + +Workflow (set one flag to true at a time): + create = true → create EPC displacement structures in displacements/ + run = true → run QE SCF + pw2bgw for all structures + prepare = true → read QE output, create JLD2 eigenvalue/phonon files + calc_ep = true → compute DFT EPC matrix elements → displacements/out_dft/ + +Usage: + cd example/diamond/3_epc + julia diamond.jl +=# +using ElectronPhonon, PythonCall, ProgressMeter + +# ============================================================ +# Workflow flags — set ONE to true at a time +# ============================================================ +create = false +from_scratch = false +run = false +prepare = false +calc_ep = true + +# ============================================================ +# Paths +# ============================================================ +SCRIPT_DIR = @__DIR__ +path_to_calc = SCRIPT_DIR * "/" + +# Path to the QE binary directory (must contain pw.x and pw2bgw.x). +# Update this to match your local QE installation. +path_to_qe = "/home/apolyukhin/Development/q-e_tmp/" + +mpi_ranks = 8 # from params.json execution.mpi_np + +# ============================================================ +# Diamond FCC primitive cell (a = 3.567 Å, matches scf.in) +# ============================================================ +a = 3.567 +sc_size = [1, 1, 1] +k_mesh = [6, 6, 6] +natoms = 2 +Ndisplace = 6 * natoms # 12: 2 atoms × 3 directions × 2 signs + +pseudo_dir = SCRIPT_DIR * "/../pseudos/" + +unitcell = Dict( + :symbols => pylist(["C", "C"]), + :cell => pylist([ + [0.0, a/2, a/2], + [a/2, 0.0, a/2], + [a/2, a/2, 0.0] + ]), + :scaled_positions => pylist([ + (0.0, 0.0, 0.0), + (0.25, 0.25, 0.25) + ]), + :masses => pylist([12.011, 12.011]), +) + +scf_parameters = Dict( + :format => "espresso-in", + :kpts => pytuple((k_mesh[1], k_mesh[2], k_mesh[3])), + :calculation => "scf", + :prefix => "scf", + :outdir => "./tmp/", + :pseudo_dir => pseudo_dir, + :ecutwfc => 60, + :conv_thr => 1.0e-13, + :pseudopotentials => Dict("C" => "C.upf"), + :diagonalization => "david", + :mixing_mode => "plain", + :mixing_beta => 0.7, + :crystal_coordinates => true, + :verbosity => "high", + :tstress => false, + :ibrav => 0, + :tprnfor => true, + :nbnd => 8, + :electron_maxstep => 1000, + :nosym => true, + :noinv => true, +) + +abs_disp = 1e-3 # Angstrom + +model = create_model( + path_to_calc = path_to_calc, + abs_disp = abs_disp, + path_to_qe = path_to_qe, + mpi_ranks = mpi_ranks, + sc_size = sc_size, + k_mesh = k_mesh, + Ndispalce = Ndisplace, + unitcell = unitcell, + scf_parameters = scf_parameters, + use_symm = false, +) + +# ============================================================ +# Step 1: Create displacement structures +# ============================================================ +if create + println("Creating displacement structures in displacements/...") + create_disp_calc!(model; from_scratch = from_scratch) + println("Done. Created displacements/scf_0/ and displacements/group_1..$(Ndisplace)/") +end + +# ============================================================ +# Step 2: Run QE SCF + pw2bgw +# ============================================================ +if run + println("Running QE SCF + pw2bgw for all $(Ndisplace + 1) structures...") + run_calculations(model) + println("Done. QE calculations complete.") + println("Next: run HPRO reconstruction via ml_epc.py (step 'hpro'), then set prepare=true") +end + +# ============================================================ +# Step 3: Prepare model +# ============================================================ +if prepare + println("Preparing model (reading QE output, creating JLD2 files)...") + prepare_model(model) + electrons = create_electrons(model) + phonons = create_phonons(model) + println("Done. Eigenvalue and phonon JLD2 files created.") +end + +# ============================================================ +# Step 4: Compute DFT EPC matrix elements +# ============================================================ +if calc_ep + electrons = load_electrons(model) + phonons = load_phonons(model) + + disp_dir = path_to_calc * "displacements/" + out_dir = disp_dir * "out/" + out_dft = disp_dir * "out_dft/" + + ik_list = collect(1:prod(k_mesh)) + iq_list = [1] + + progress = Progress(length(ik_list) * length(iq_list), dt=5.0) + println("Calculating DFT EPC for $(length(ik_list)) k-points...") + + for ik in ik_list + for iq in iq_list + electron_phonon(model, ik, iq, electrons, phonons; phonons_dfpt=false) + next!(progress) + end + end + + # Rename out/ → out_dft/ to preserve DFT reference + if isdir(out_dft) + rm(out_dft; recursive=true) + end + if isdir(out_dir) + mv(out_dir, out_dft) + println("Done. DFT EPC saved to: displacements/out_dft/ ($(length(readdir(out_dft))) files)") + else + println("WARNING: out/ not found after EPC calculation.") + end +end diff --git a/3_epc/diamond_ml.jl b/3_epc/diamond_ml.jl new file mode 100644 index 0000000000000000000000000000000000000000..4709e4b8d72514ecb46e51e72a5cf61708d91ba0 --- /dev/null +++ b/3_epc/diamond_ml.jl @@ -0,0 +1,432 @@ +#!/usr/bin/env julia +#= +EPC with ML/HPRO AO brackets for diamond + comparison plots. + +Loads precomputed AO brackets from ml_epc.py and runs EPC using +ElectronPhonon.jl with ML/HPRO eigenvectors instead of DFT wavefunctions. +Compares results against DFT EPC from diamond.jl (out_dft/). + +Prerequisites: + 1. diamond.jl (create + run + prepare + calc_ep) → displacements/out_dft/ + 2. ml_epc.py (all steps) → displacements/scf_0/ao_brackets_{hpro,e3}.npz + +Usage: + cd example/diamond/3_epc + julia diamond_ml.jl +=# +using ElectronPhonon, PythonCall, NPZ, Printf, Statistics + +# ============================================================ +# Paths (same model as diamond.jl) +# ============================================================ +SCRIPT_DIR = @__DIR__ +path_to_calc = SCRIPT_DIR * "/" +path_to_qe = "/home/apolyukhin/Development/q-e_tmp/" +mpi_ranks = 8 + +a = 3.567 +sc_size = [1, 1, 1] +k_mesh = [6, 6, 6] +natoms = 2 +Ndisplace = 6 * natoms + +pseudo_dir = SCRIPT_DIR * "/../pseudos/" + +unitcell = Dict( + :symbols => pylist(["C", "C"]), + :cell => pylist([ + [0.0, a/2, a/2], + [a/2, 0.0, a/2], + [a/2, a/2, 0.0] + ]), + :scaled_positions => pylist([ + (0.0, 0.0, 0.0), + (0.25, 0.25, 0.25) + ]), + :masses => pylist([12.011, 12.011]), +) + +scf_parameters = Dict( + :format => "espresso-in", + :kpts => pytuple((k_mesh[1], k_mesh[2], k_mesh[3])), + :calculation => "scf", + :prefix => "scf", + :outdir => "./tmp/", + :pseudo_dir => pseudo_dir, + :ecutwfc => 60, + :conv_thr => 1.0e-13, + :pseudopotentials => Dict("C" => "C.upf"), + :diagonalization => "david", + :mixing_mode => "plain", + :mixing_beta => 0.7, + :crystal_coordinates => true, + :verbosity => "high", + :tstress => false, + :ibrav => 0, + :tprnfor => true, + :nbnd => 8, + :electron_maxstep => 1000, + :nosym => true, + :noinv => true, +) + +model = create_model( + path_to_calc = path_to_calc, + abs_disp = 1e-3, + path_to_qe = path_to_qe, + mpi_ranks = mpi_ranks, + sc_size = sc_size, + k_mesh = k_mesh, + Ndispalce = Ndisplace, + unitcell = unitcell, + scf_parameters = scf_parameters, + use_symm = false, +) + +# Load DFT electrons/phonons (for k_list and phonons reference) +println("Loading DFT electrons and phonons...") +electrons_dft = load_electrons(model) +phonons = load_phonons(model) + +disp_dir = path_to_calc * "displacements/" +scf0_dir = disp_dir * "scf_0/" + +# ============================================================ +# Helper: load AO brackets from npz +# ============================================================ + +function load_ao_brackets(npz_file) + data = npzread(npz_file) + U_raw = data["U_list"] # (n_dirs, nk, nk, nbands, nbands) complex128 + V_raw = data["V_list"] + ek_raw = data["ek_list"] # (nk, nbands) + ep_raw = data["ep_list"] # (n_dirs, nk, nbands) + epm_raw = data["epm_list"] + + ndisp = size(U_raw, 1) + nk = size(U_raw, 2) + + U_list = [U_raw[d, :, :, :, :] for d in 1:ndisp] + V_list = [V_raw[d, :, :, :, :] for d in 1:ndisp] + ek_list = [ek_raw[ik, :] for ik in 1:nk] + ep_list = [[ep_raw[d, ik, :] for ik in 1:nk] for d in 1:ndisp] + epm_list = [[epm_raw[d, ik, :] for ik in 1:nk] for d in 1:ndisp] + + return U_list, V_list, ek_list, ep_list, epm_list +end + +# ============================================================ +# Helper: run EPC for one source and save to out_{source}_ao/ +# ============================================================ + +function run_epc_ao(source::String) + npz_file = scf0_dir * "ao_brackets_$(source).npz" + if !isfile(npz_file) + println("WARNING: $(npz_file) not found — run ml_epc.py first") + return false + end + + println("\n" * "="^60) + println("Running EPC with AO brackets from $(uppercase(source))") + println("="^60) + + U_list, V_list, ek_list, ep_list, epm_list = load_ao_brackets(npz_file) + + println(" Displacements: $(length(U_list)), k-points: $(length(ek_list))") + println(" Gamma eigenvalues (eV): ", round.(ek_list[1], digits=4)) + + nk_total = prod(k_mesh) + out_dir = disp_dir * "out/" + out_ao_dir = disp_dir * "out_$(source)_ao/" + out_backup = disp_dir * "out_backup/" + + # Skip if output already complete + if isdir(out_ao_dir) && length(readdir(out_ao_dir)) >= nk_total + println(" Cached output found ($(length(readdir(out_ao_dir))) files) — skipping EPC run") + return true + end + + electrons_ao = Electrons( + U_list, V_list, + ek_list, ep_list, epm_list, + electrons_dft.k_list, + ) + + if isdir(out_dir) + mv(out_dir, out_backup; force=true) + end + mkpath(out_dir) + + println("Calculating EPC for $(nk_total) k-points...") + for ik in 1:nk_total + electron_phonon(model, ik, 1, electrons_ao, phonons; phonons_dfpt=false) + if ik % 50 == 0 + println(" Done $(ik) / $(nk_total)") + end + end + + if isdir(out_ao_dir) + rm(out_ao_dir; recursive=true) + end + mv(out_dir, out_ao_dir) + if isdir(out_backup) + mv(out_backup, out_dir) + end + + println("Done! Files saved to: out_$(source)_ao/ ($(length(readdir(out_ao_dir))) files)") + return true +end + +# Run EPC for both sources +run_epc_ao("hpro") +run_epc_ao("e3") + +# ============================================================ +# EPC comparison: parse comparison files +# ============================================================ + +function parse_epc_dir(dir::String, nk::Int=216) + g = Dict{Tuple{Int,Int,Int}, Float64}() + for ik in 1:nk + fn = joinpath(dir, "comparison_$(ik)_1.txt") + isfile(fn) || continue + open(fn) do f + for line in eachline(f) + cols = split(strip(line)) + length(cols) >= 8 || continue + i = parse(Int, cols[1]) + j = parse(Int, cols[2]) + nu = parse(Int, cols[3]) + gv = parse(Float64, cols[8]) + g[(i, j, nu)] = gv + end + end + end + return g +end + +println("\n" * "="^60) +println("EPC comparison: DFT vs HPRO_AO vs E3_AO") +println("="^60) + +out_dft_dir = disp_dir * "out_dft/" +out_hpro_dir = disp_dir * "out_hpro_ao/" +out_e3_dir = disp_dir * "out_e3_ao/" + +nk = prod(k_mesh) +nbands = 8 +nmodes = 6 +n_occ = 4 # occupied bands + +if !isdir(out_dft_dir) + println("WARNING: out_dft/ not found — run diamond.jl calc_ep first") +else + g_dft = parse_epc_dir(out_dft_dir, nk) + g_hpro = isdir(out_hpro_dir) ? parse_epc_dir(out_hpro_dir, nk) : Dict() + g_e3 = isdir(out_e3_dir) ? parse_epc_dir(out_e3_dir, nk) : Dict() + + println(" DFT: $(length(g_dft)) elements") + println(" HPRO_AO: $(length(g_hpro)) elements") + println(" E3_AO: $(length(g_e3)) elements") + + # Per-mode MAE statistics + @printf("\nPer-mode MAE (optical modes ν≥4, |g_DFT|>0.1 meV):\n") + for nu in 4:nmodes + errs_hpro = Float64[] + errs_e3 = Float64[] + for (key, gd) in g_dft + key[3] == nu || continue + abs(gd) > 1e-4 || continue + if haskey(g_hpro, key) + push!(errs_hpro, abs(g_hpro[key] - gd)) + end + if haskey(g_e3, key) + push!(errs_e3, abs(g_e3[key] - gd)) + end + end + n = length(errs_hpro) + hpro_mae = n > 0 ? mean(errs_hpro) * 1000 : NaN + e3_mae = length(errs_e3) > 0 ? mean(errs_e3) * 1000 : NaN + @printf(" Mode %d: HPRO MAE=%.2f meV E3 MAE=%.2f meV (N=%d)\n", + nu, hpro_mae, e3_mae, n) + end + + # Diagonal vs off-diagonal breakdown (optical modes) + for (label, src_g) in [("HPRO", g_hpro), ("E3", g_e3)] + isempty(src_g) && continue + diag_errs = Float64[] + offdiag_errs = Float64[] + vc_errs = Float64[] + + for (key, gd) in g_dft + key[3] >= 4 || continue + abs(gd) > 1e-4 || continue + haskey(src_g, key) || continue + i, j = key[1], key[2] + err = abs(src_g[key] - gd) + if i == j + push!(diag_errs, err) + elseif (i <= n_occ) != (j <= n_occ) + push!(vc_errs, err) + else + push!(offdiag_errs, err) + end + end + + @printf("\n %s_AO vs DFT (optical, |g_DFT|>0.1 meV):\n", label) + @printf(" occ-occ diagonal MAE = %.2f meV (N=%d)\n", + isempty(diag_errs) ? NaN : mean(diag_errs)*1000, length(diag_errs)) + @printf(" occ-occ off-diag MAE = %.2f meV (N=%d)\n", + isempty(offdiag_errs) ? NaN : mean(offdiag_errs)*1000, length(offdiag_errs)) + @printf(" occ-cond/cond-occ MAE = %.2f meV (N=%d)\n", + isempty(vc_errs) ? NaN : mean(vc_errs)*1000, length(vc_errs)) + + all_errs = vcat(diag_errs, offdiag_errs, vc_errs) + if !isempty(all_errs) + @printf(" Overall optical MAE = %.2f meV (N=%d)\n", + mean(all_errs)*1000, length(all_errs)) + end + end + + # ============================================================ + # Comparison plots — write Python script to tempfile and run + # ============================================================ + println("\nGenerating comparison plots...") + + plot_path1 = SCRIPT_DIR * "/epc_comparison_ml.png" + plot_path2 = SCRIPT_DIR * "/epc_per_kpoint_ml.png" + + plot_script = tempname() * ".py" + write(plot_script, """ +import sys, os +import numpy as np +import matplotlib +matplotlib.use('Agg') +import matplotlib.pyplot as plt + +def parse_epc_dir(dir_path, nk=216): + g = {} + for ik in range(1, nk+1): + fn = os.path.join(dir_path, f"comparison_{ik}_1.txt") + if not os.path.isfile(fn): + continue + with open(fn) as f: + for line in f: + cols = line.split() + if len(cols) < 8: + continue + i, j, nu = int(cols[0]), int(cols[1]), int(cols[2]) + g[(ik, i, j, nu)] = float(cols[7]) + return g + +def make_epc_plot(out_dft_dir, ml_dirs, labels, n_occ=4, nk=216, out_path="epc_comparison.png"): + \"\"\"Scatter plot: 3 columns (occ-occ / cond-cond / occ-cond) per ML method row.\"\"\" + g_dft = parse_epc_dir(out_dft_dir, nk) + optical_keys = [k for k in g_dft if k[3] >= 4 and abs(g_dft[k]) > 1e-4] + g_dft_arr = np.array([g_dft[k] for k in optical_keys]) * 1000 # meV + is_vv = np.array([k[1] <= n_occ and k[2] <= n_occ for k in optical_keys]) + is_cc = np.array([k[1] > n_occ and k[2] > n_occ for k in optical_keys]) + is_vc = ~is_vv & ~is_cc + cats = [('occ-occ', is_vv, 'C0'), ('cond-cond', is_cc, 'C1'), ('occ-cond', is_vc, 'C2')] + + nrows, ncols = len(ml_dirs), 3 + fig, axes = plt.subplots(nrows, ncols, figsize=(5*ncols, 5*nrows), squeeze=False) + + for row, (ml_dir, ml_label) in enumerate(zip(ml_dirs, labels)): + if not os.path.isdir(ml_dir): + continue + g_ml = parse_epc_dir(ml_dir, nk) + g_ml_arr = np.array([g_ml.get(k, 0.0) for k in optical_keys]) * 1000 + + for col, (cat_label, mask, color) in enumerate(cats): + ax = axes[row, col] + if mask.sum() == 0: + ax.set_visible(False); continue + gd = g_dft_arr[mask]; gm = g_ml_arr[mask] + mae = np.mean(np.abs(gm - gd)) + lim = max(abs(gd).max(), abs(gm).max()) * 1.05 + ax.scatter(gd, gm, s=4, alpha=0.3, c=color, rasterized=True) + ax.plot([-lim, lim], [-lim, lim], 'k--', lw=0.8, alpha=0.6) + ax.set_xlim(-lim, lim); ax.set_ylim(-lim, lim); ax.set_aspect('equal') + ax.set_xlabel('DFT g (meV)', fontsize=9) + ax.set_ylabel(f'{ml_label} g (meV)', fontsize=9) + ax.set_title(f'{ml_label} — {cat_label}\\nMAE={mae:.1f} meV N={mask.sum()}', fontsize=9) + + plt.tight_layout() + plt.savefig(out_path, dpi=150, bbox_inches='tight') + plt.close(fig) + print(f' Saved: {out_path}') + + +def make_per_kpoint_plot(out_dft_dir, ml_dirs, labels, n_occ=4, nk=216, + out_path="epc_per_kpoint.png"): + \"\"\"Stacked bar chart: per-k-point MAE for occ-occ / cond-cond / occ-cond.\"\"\" + g_dft = parse_epc_dir(out_dft_dir, nk) + optical_keys = [k for k in g_dft if k[3] >= 4 and abs(g_dft[k]) > 1e-4] + g_dft_arr = np.array([g_dft[k] for k in optical_keys]) * 1000 + is_vv = np.array([k[1] <= n_occ and k[2] <= n_occ for k in optical_keys]) + is_cc = np.array([k[1] > n_occ and k[2] > n_occ for k in optical_keys]) + is_vc = ~is_vv & ~is_cc + ik_arr = np.array([k[0] for k in optical_keys]) + k_idx = np.arange(1, nk + 1) + + fig, axes = plt.subplots(len(ml_dirs), 1, + figsize=(14, 4.5 * len(ml_dirs)), squeeze=False) + + for row, (ml_dir, ml_label) in enumerate(zip(ml_dirs, labels)): + if not os.path.isdir(ml_dir): + continue + g_ml = parse_epc_dir(ml_dir, nk) + g_ml_arr = np.array([g_ml.get(k, 0.0) for k in optical_keys]) * 1000 + + def per_k_mae(mask): + out = np.zeros(nk) + for ik in k_idx: + sel = (ik_arr == ik) & mask + if sel.any(): + out[ik - 1] = np.mean(np.abs(g_ml_arr[sel] - g_dft_arr[sel])) + return out + + vv_mae = per_k_mae(is_vv) + cc_mae = per_k_mae(is_cc) + vc_mae = per_k_mae(is_vc) + + avg_vv = vv_mae[vv_mae > 0].mean() if vv_mae.any() else 0.0 + avg_cc = cc_mae[cc_mae > 0].mean() if cc_mae.any() else 0.0 + avg_vc = vc_mae[vc_mae > 0].mean() if vc_mae.any() else 0.0 + + ax = axes[row, 0] + ax.bar(k_idx, vv_mae, color='C0', label=f'val-val (avg={avg_vv:.1f})', width=1.0) + ax.bar(k_idx, cc_mae, bottom=vv_mae, color='C1', + label=f'cond-cond (avg={avg_cc:.1f})', width=1.0) + ax.bar(k_idx, vc_mae, bottom=vv_mae + cc_mae, color='C2', + label=f'val-cond (avg={avg_vc:.1f})', width=1.0) + ax.set_xlabel('k-point index', fontsize=10) + ax.set_ylabel('MAE (meV)', fontsize=10) + ax.set_title(f'{ml_label}: Per k-point EPC MAE', fontsize=11) + ax.legend(fontsize=9, loc='upper right') + + plt.tight_layout() + plt.savefig(out_path, dpi=150, bbox_inches='tight') + plt.close(fig) + print(f' Saved: {out_path}') + +if __name__ == "__main__": + out_dft_dir, out_hpro_dir, out_e3_dir, path1, path2 = sys.argv[1:6] + make_epc_plot(out_dft_dir, [out_hpro_dir, out_e3_dir], ['HPRO_AO', 'E3_AO'], out_path=path1) + make_per_kpoint_plot(out_dft_dir, [out_hpro_dir, out_e3_dir], ['HPRO_AO', 'E3_AO'], out_path=path2) +""") + try + # Use epc_ml conda env python; fall back to Sys.which (honours PATH from conda run) + python_exe = let p = expanduser("~/anaconda3/envs/epc_ml/bin/python") + isfile(p) ? p : something(Sys.which("python"), "python") + end + run(`$python_exe $plot_script $out_dft_dir $out_hpro_dir $out_e3_dir $plot_path1 $plot_path2`) + finally + rm(plot_script; force=true) + end + + println("\ndiamond_ml.jl done.") + println(" epc_comparison_ml.png — scatter: DFT vs HPRO_AO vs E3_AO") + println(" epc_error_dist_ml.png — error histograms per band category") +end diff --git a/3_epc/displacements/out_ml/comparison_100_1.txt b/3_epc/displacements/out_ml/comparison_100_1.txt new file mode 100644 index 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force: "Ry/au" + force_constants: "Ry/au^2" + +space_group: + type: "Fd-3m" + number: 227 + Hall_symbol: "F 4d 2 3 -1d" + +supercell_matrix: +- [ 1, 0, 0 ] +- [ 0, 1, 0 ] +- [ 0, 0, 1 ] + +primitive_cell: + lattice: + - [ 0.000000000000000, 3.370326545430162, 3.370326545430162 ] # a + - [ 3.370326545430162, 0.000000000000000, 3.370326545430162 ] # b + - [ 3.370326545430162, 3.370326545430162, 0.000000000000000 ] # c + points: + - symbol: C # 1 + coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] + mass: 12.010700 + - symbol: C # 2 + coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] + mass: 12.010700 + reciprocal_lattice: # without 2pi + - [ -0.148353577393844, 0.148353577393844, 0.148353577393844 ] # a* + - [ 0.148353577393844, -0.148353577393844, 0.148353577393844 ] # b* + - [ 0.148353577393844, 0.148353577393844, -0.148353577393844 ] # c* + +unit_cell: + lattice: + - [ 0.000000000000000, 3.370326545430162, 3.370326545430162 ] # a + - [ 3.370326545430162, 0.000000000000000, 3.370326545430162 ] # b + - [ 3.370326545430162, 3.370326545430162, 0.000000000000000 ] # c + points: + - symbol: C # 1 + coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] + mass: 12.010700 + reduced_to: 1 + - symbol: C # 2 + coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] + mass: 12.010700 + reduced_to: 2 + +supercell: + lattice: + - [ 0.000000000000000, 3.370326545430162, 3.370326545430162 ] # a + - [ 3.370326545430162, 0.000000000000000, 3.370326545430162 ] # b + - [ 3.370326545430162, 3.370326545430162, 0.000000000000000 ] # c + points: + - symbol: C # 1 + coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] + mass: 12.010700 + reduced_to: 1 + - symbol: C # 2 + coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] + mass: 12.010700 + reduced_to: 2 diff --git a/3_epc/displacements/phonopy_params.yaml b/3_epc/displacements/phonopy_params.yaml new file mode 100644 index 0000000000000000000000000000000000000000..d3a20e6a4a1c71461317a619ca87485c868bf6f7 --- /dev/null +++ b/3_epc/displacements/phonopy_params.yaml @@ -0,0 +1,131 @@ +phonopy: + version: "2.38.2" + calculator: qe + frequency_unit_conversion_factor: 3634.873744 + symmetry_tolerance: 1.00000e-05 + +supercell_matrix: +- [ 1, 0, 0 ] +- [ 0, 1, 0 ] +- [ 0, 0, 1 ] + +primitive_cell: + lattice: + - [ 0.000000000000000, 3.370326545430162, 3.370326545430162 ] # a + - [ 3.370326545430162, 0.000000000000000, 3.370326545430162 ] # b + - [ 3.370326545430162, 3.370326545430162, 0.000000000000000 ] # c + points: + - symbol: C # 1 + coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] + mass: 12.010700 + - symbol: C # 2 + coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] + mass: 12.010700 + reciprocal_lattice: # without 2pi + - [ -0.148353577393844, 0.148353577393844, 0.148353577393844 ] # a* + - [ 0.148353577393844, -0.148353577393844, 0.148353577393844 ] # b* + - [ 0.148353577393844, 0.148353577393844, -0.148353577393844 ] # c* + +unit_cell: + lattice: + - [ 0.000000000000000, 3.370326545430162, 3.370326545430162 ] # a + - [ 3.370326545430162, 0.000000000000000, 3.370326545430162 ] # b + - [ 3.370326545430162, 3.370326545430162, 0.000000000000000 ] # c + points: + - symbol: C # 1 + coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] + mass: 12.010700 + reduced_to: 1 + - symbol: C # 2 + coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] + mass: 12.010700 + reduced_to: 2 + +supercell: + lattice: + - [ 0.000000000000000, 3.370326545430162, 3.370326545430162 ] # a + - [ 3.370326545430162, 0.000000000000000, 3.370326545430162 ] # b + - [ 3.370326545430162, 3.370326545430162, 0.000000000000000 ] # c + points: + - symbol: C # 1 + coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] + mass: 12.010700 + reduced_to: 1 + - symbol: C # 2 + coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] + mass: 12.010700 + reduced_to: 2 + +displacements: +- atom: 1 + displacement: + [ 0.0000000000000000, 0.0007071067811865, 0.0007071067811865 ] + forces: + - [ -0.0000006486129388, -0.0005339035377250, -0.0005339207172740 ] + - [ 0.0000006486129388, 0.0005339035377250, 0.0005339207172740 ] +- atom: 1 + displacement: + [ 0.0000000000000000, -0.0007071067811865, -0.0007071067811865 ] + forces: + - [ -0.0000006511314990, 0.0005339560223086, 0.0005339387296364 ] + - [ 0.0000006511314990, -0.0005339560223086, -0.0005339387296364 ] +- atom: 1 + displacement: + [ 0.0007071067811865, 0.0000000000000000, 0.0007071067811865 ] + forces: + - [ -0.0005339194592974, -0.0000006414090568, -0.0005339198486683 ] + - [ 0.0005339194592974, 0.0000006414090568, 0.0005339198486683 ] +- atom: 1 + displacement: + [ -0.0007071067811865, 0.0000000000000000, -0.0007071067811865 ] + forces: + - [ 0.0005339262060164, -0.0000006398668764, 0.0005339279736790 ] + - [ -0.0005339262060164, 0.0000006398668764, -0.0005339279736790 ] +- atom: 1 + displacement: + [ 0.0007071067811865, 0.0007071067811865, 0.0000000000000000 ] + forces: + - [ -0.0005339154095132, -0.0005339096502711, -0.0000006653352288 ] + - [ 0.0005339154095132, 0.0005339096502711, 0.0000006653352288 ] +- atom: 1 + displacement: + [ -0.0007071067811865, -0.0007071067811865, 0.0000000000000000 ] + forces: + - [ 0.0005339311166515, 0.0005339345555311, -0.0000006460792014 ] + - [ -0.0005339311166515, -0.0005339345555311, 0.0000006460792014 ] +- atom: 2 + displacement: + [ 0.0000000000000000, 0.0007071067811865, 0.0007071067811865 ] + forces: + - [ -0.0000006532367992, 0.0005339535416163, 0.0005339399162482 ] + - [ 0.0000006532367992, -0.0005339535416163, -0.0005339399162482 ] +- atom: 2 + displacement: + [ 0.0000000000000000, -0.0007071067811865, -0.0007071067811865 ] + forces: + - [ -0.0000006505778851, -0.0005339045943594, -0.0005339219723351 ] + - [ 0.0000006505778851, 0.0005339045943594, 0.0005339219723351 ] +- atom: 2 + displacement: + [ 0.0007071067811865, 0.0000000000000000, 0.0007071067811865 ] + forces: + - [ 0.0005339244856993, -0.0000006399037058, 0.0005339275920423 ] + - [ -0.0005339244856993, 0.0000006399037058, -0.0005339275920423 ] +- atom: 2 + displacement: + [ -0.0007071067811865, 0.0000000000000000, -0.0007071067811865 ] + forces: + - [ -0.0005339191966449, -0.0000006397203982, -0.0005339187022430 ] + - [ 0.0005339191966449, 0.0000006397203982, 0.0005339187022430 ] +- atom: 2 + displacement: + [ 0.0007071067811865, 0.0007071067811865, 0.0000000000000000 ] + forces: + - [ 0.0005339311166539, 0.0005339345555344, -0.0000006460792038 ] + - [ -0.0005339311166539, -0.0005339345555344, 0.0000006460792038 ] +- atom: 2 + displacement: + [ -0.0007071067811865, -0.0007071067811865, 0.0000000000000000 ] + forces: + - [ -0.0005339155077356, -0.0005339096647253, -0.0000006648236201 ] + - [ 0.0005339155077356, 0.0005339096647253, 0.0000006648236201 ] diff --git a/3_epc/displacements/qpoints.yaml b/3_epc/displacements/qpoints.yaml new file mode 100644 index 0000000000000000000000000000000000000000..8223e1c1ed64862460545e1f8c0c81d96e67ce1b --- /dev/null +++ b/3_epc/displacements/qpoints.yaml @@ -0,0 +1,16423 @@ +nqpoint: 216 +natom: 2 +reciprocal_lattice: +- [ -0.14835358, 0.14835358, 0.14835358 ] # a* +- [ 0.14835358, -0.14835358, 0.14835358 ] # b* +- [ 0.14835358, 0.14835358, -0.14835358 ] # c* +phonon: +- q-position: [ 0.0000000, 0.0000000, 0.0000000 ] + dynamical_matrix: + - [ 0.7019355107, -0.0000000000, -0.0639266266, 0.0000000000, 0.0565670607, 0.0000000000, 0.0000000000, -0.0000000000, 0.7071068469, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.0846329373, 0.0000000000, -0.4601404856, 0.0000000000, 0.5301961020, 0.0000000000, 0.6276485663, 0.0000000000, 0.0000000000, 0.0000000000, 0.3256645055, 0.0000000000 ] + - [ 0.0111225834, 0.0000000000, 0.5330891361, 0.0000000000, 0.4644267091, 0.0000000000, 0.3256645055, 0.0000000000, 0.0000000000, 0.0000000000, -0.6276485663, 0.0000000000 ] + - [ 0.7019356411, 0.0000000000, -0.0639266384, 0.0000000000, 0.0565670712, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067155, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.0846329531, 0.0000000000, -0.4601405710, 0.0000000000, 0.5301962005, 0.0000000000, -0.6276484497, 0.0000000000, -0.0000000000, 0.0000000000, -0.3256644450, 0.0000000000 ] + - [ 0.0111225855, 0.0000000000, 0.5330892352, 0.0000000000, 0.4644267954, 0.0000000000, -0.3256644450, 0.0000000000, -0.0000000000, 0.0000000000, 0.6276484497, 0.0000000000 ] + band: + - # 1 + frequency: -0.0001214053 + eigenvector: + - # atom 1 + - [ 0.70193551068673, -0.00000000000000 ] + - [ -0.08463293732694, 0.00000000000000 ] + - [ 0.01112258342389, 0.00000000000000 ] + - # atom 2 + - [ 0.70193564109843, 0.00000000000000 ] + - [ -0.08463295305078, 0.00000000000000 ] + - [ 0.01112258549034, 0.00000000000000 ] + - # 2 + frequency: -0.0001194536 + eigenvector: + - # atom 1 + - [ -0.06392662656530, 0.00000000000000 ] + - [ -0.46014048555365, 0.00000000000000 ] + - [ 0.53308913614524, 0.00000000000000 ] + - # atom 2 + - [ -0.06392663844215, 0.00000000000000 ] + - [ -0.46014057104256, 0.00000000000000 ] + - [ 0.53308923518719, 0.00000000000000 ] + - # 3 + frequency: -0.0001183717 + eigenvector: + - # atom 1 + - [ 0.05656706072077, 0.00000000000000 ] + - [ 0.53019610200332, 0.00000000000000 ] + - [ 0.46442670914531, 0.00000000000000 ] + - # atom 2 + - [ 0.05656707123029, 0.00000000000000 ] + - [ 0.53019620050778, 0.00000000000000 ] + - [ 0.46442679543056, 0.00000000000000 ] + - # 4 + frequency: 1288.8959664067 + eigenvector: + - # atom 1 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.62764856627335, 0.00000000000000 ] + - [ 0.32566450551044, 0.00000000000000 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.62764844966335, 0.00000000000000 ] + - [ -0.32566444500566, 0.00000000000000 ] + - # 5 + frequency: 1288.8959664067 + eigenvector: + - # atom 1 + - [ 0.70710684687277, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.70710671550032, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 1288.8959664067 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.32566450551044, 0.00000000000000 ] + - [ -0.62764856627335, 0.00000000000000 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.32566444500566, 0.00000000000000 ] + - [ 0.62764844966335, 0.00000000000000 ] + +- q-position: [ 0.0000000, 0.0000000, 0.1666667 ] + dynamical_matrix: + - [ -0.6677377765, 0.0000000000, -0.0058848109, 0.0000000000, -0.2325758539, 0.0000000000, -0.0000000000, -0.0000000000, -0.0000000000, 0.0000000000, 0.7071068541, 0.0000000000 ] + - [ -0.2298253946, 0.0154751452, -0.0824814811, 0.0028730005, 0.6619280690, -0.0445026684, 0.5889222549, -0.0024216512, 0.3911064748, 0.0141612729, 0.0000000000, -0.0000000000 ] + - [ 0.0326586849, 0.0006140139, -0.7015171492, -0.0320547417, -0.0760145199, -0.0009517935, 0.3911651775, 0.0124346376, -0.5873979003, -0.0424145431, 0.0000000000, 0.0000000000 ] + - [ -0.6676143847, 0.0128434897, -0.0058837235, 0.0001131904, -0.2325328761, 0.0044734411, 0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, -0.7069758958, 0.0136007220 ] + - [ -0.2294852709, 0.0198928233, -0.0824109790, 0.0044589457, 0.6609497717, -0.0572261886, -0.5887666060, 0.0137487239, -0.3913064233, -0.0066359817, -0.0000000000, 0.0000000000 ] + - [ 0.0326644601, -0.0000142675, -0.7020040669, -0.0185556049, -0.0760187802, 0.0005104708, -0.3913319044, -0.0049085371, 0.5881049276, 0.0311084865, -0.0000000000, 0.0000000000 ] + band: + - # 1 + frequency: 286.1990244817 + eigenvector: + - # atom 1 + - [ -0.66773777645926, 0.00000000000000 ] + - [ -0.22982539459228, 0.01547514517607 ] + - [ 0.03265868493080, 0.00061401391297 ] + - # atom 2 + - [ -0.66761438471910, 0.01284348973694 ] + - [ -0.22948527092155, 0.01989282333602 ] + - [ 0.03266446005624, -0.00001426752290 ] + - # 2 + frequency: 286.1990244817 + eigenvector: + - # atom 1 + - [ -0.00588481093194, 0.00000000000000 ] + - [ -0.08248148109920, 0.00287300050464 ] + - [ -0.70151714920024, -0.03205474169318 ] + - # atom 2 + - [ -0.00588372347353, 0.00011319040419 ] + - [ -0.08241097904339, 0.00445894574960 ] + - [ -0.70200406687305, -0.01855560488503 ] + - # 3 + frequency: 286.1990244817 + eigenvector: + - # atom 1 + - [ -0.23257585393266, 0.00000000000000 ] + - [ 0.66192806896089, -0.04450266835535 ] + - [ -0.07601451986643, -0.00095179351974 ] + - # atom 2 + - [ -0.23253287607467, 0.00447344106976 ] + - [ 0.66094977172564, -0.05722618857260 ] + - [ -0.07601878020113, 0.00051047083558 ] + - # 4 + frequency: 1256.7191136468 + eigenvector: + - # atom 1 + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.58892225493729, -0.00242165117086 ] + - [ 0.39116517750031, 0.01243463764521 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.58876660602603, 0.01374872387449 ] + - [ -0.39133190443236, -0.00490853712710 ] + - # 5 + frequency: 1256.7191136468 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.39110647482752, 0.01416127290205 ] + - [ -0.58739790031233, -0.04241454306572 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.39130642329266, -0.00663598171234 ] + - [ 0.58810492758286, 0.03110848650052 ] + - # 6 + frequency: 1256.7191136468 + eigenvector: + - # atom 1 + - [ 0.70710685405887, 0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.70697589584337, 0.01360072201911 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + +- q-position: [ 0.0000000, 0.0000000, 0.3333333 ] + dynamical_matrix: + - [ -0.5401975940, 0.0000000000, 0.3932778715, 0.0000000000, -0.2313415976, 0.0000000000, -0.0000000000, 0.0000000000, 0.7071068805, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.4540190591, 0.0359558438, 0.4441953681, 0.0264961386, -0.3050372056, -0.0389161112, -0.6284551877, 0.0522608502, -0.0000000000, -0.0000000000, 0.3195725716, 0.0136525643 ] + - [ -0.0142738794, 0.0235912410, -0.3067059116, 0.2307645745, -0.4880658468, 0.3372098656, 0.3198640665, 0.0000000000, 0.0000000000, 0.0000000000, 0.6256518528, 0.0790371967 ] + - [ -0.5304636558, 0.1020877781, 0.3861913117, -0.0743225526, -0.2271730029, 0.0437194648, -0.0000000000, 0.0000000000, -0.6943649773, 0.1336306022, 0.0000000000, 0.0000000000 ] + - [ 0.4526330083, -0.0504936137, 0.4411986158, -0.0579263588, -0.3068951295, 0.0194317563, 0.6072542003, -0.1700859552, -0.0000000000, 0.0000000000, -0.3163940388, 0.0469869741 ] + - [ -0.0095583485, 0.0258636557, -0.2575688932, 0.2845683627, -0.4155445894, 0.4233694086, -0.3141001897, 0.0604486097, -0.0000000000, 0.0000000000, -0.6293143725, 0.0406240886 ] + band: + - # 1 + frequency: 530.3005566345 + eigenvector: + - # atom 1 + - [ -0.54019759402088, 0.00000000000000 ] + - [ 0.45401905905111, 0.03595584381915 ] + - [ -0.01427387941853, 0.02359124097925 ] + - # atom 2 + - [ -0.53046365575000, 0.10208777814716 ] + - [ 0.45263300828748, -0.05049361366843 ] + - [ -0.00955834853753, 0.02586365567628 ] + - # 2 + frequency: 530.3005566345 + eigenvector: + - # atom 1 + - [ 0.39327787145990, 0.00000000000000 ] + - [ 0.44419536805364, 0.02649613860762 ] + - [ -0.30670591157099, 0.23076457445392 ] + - # atom 2 + - [ 0.38619131171498, -0.07432255259218 ] + - [ 0.44119861577109, -0.05792635877158 ] + - [ -0.25756889321804, 0.28456836265242 ] + - # 3 + frequency: 530.3005566345 + eigenvector: + - # atom 1 + - [ -0.23134159762344, 0.00000000000000 ] + - [ -0.30503720560197, -0.03891611115800 ] + - [ -0.48806584681480, 0.33720986555825 ] + - # atom 2 + - [ -0.22717300291721, 0.04371946479546 ] + - [ -0.30689512945003, 0.01943175626078 ] + - [ -0.41554458940311, 0.42336940864085 ] + - # 4 + frequency: 1174.7485398385 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.62845518770077, 0.05226085017899 ] + - [ 0.31986406649328, 0.00000000000000 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.60725420033803, -0.17008595524541 ] + - [ -0.31410018965976, 0.06044860968397 ] + - # 5 + frequency: 1174.7485398385 + eigenvector: + - # atom 1 + - [ 0.70710688049478, 0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.69436497731074, 0.13363060218825 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 1174.7485398385 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.31957257160508, 0.01365256427701 ] + - [ 0.62565185283183, 0.07903719667054 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.31639403884870, 0.04698697413148 ] + - [ -0.62931437249059, 0.04062408862599 ] + +- q-position: [ 0.0000000, 0.0000000, 0.5000000 ] + dynamical_matrix: + - [ 0.1506821933, -0.0000000000, 0.3294312569, 0.0000000000, -0.6072641417, 0.0000000000, 0.1341883160, 0.0000000000, 0.6942576479, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.5251798743, -0.0104369082, -0.3489815112, 0.0106938870, -0.3196313760, 0.0032115257, 0.6776310025, 0.0365567581, -0.1309746654, -0.0070658059, -0.0531233569, -0.1394762851 ] + - [ 0.4235898077, 0.1481335082, -0.4965226591, -0.1517816057, -0.1642491883, -0.0455823443, -0.1170925311, 0.0881070299, 0.0226320151, -0.0170296057, -0.6039220887, -0.3361585511 ] + - [ 0.1065484403, -0.1065484403, 0.2329431622, -0.2329431622, -0.4294007521, 0.4294007521, -0.0948854330, 0.0948854330, -0.4909141083, 0.4909141083, -0.0000000000, 0.0000000000 ] + - [ -0.3787383997, 0.3639783771, -0.2392055619, 0.2543290076, -0.2237427050, 0.2282844899, -0.5050068209, 0.4533077770, 0.0976093171, -0.0876167622, 0.1361884623, 0.0610607184 ] + - [ 0.4042695838, -0.1947770897, -0.4584205122, 0.2437688272, -0.1483733547, 0.0839101613, 0.0204958368, -0.1450979472, -0.0039615002, 0.0280449906, 0.6647371482, -0.1893373428 ] + band: + - # 1 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ 0.15068219333603, -0.00000000000000 ] + - [ -0.52517987427143, -0.01043690821141 ] + - [ 0.42358980768829, 0.14813350820315 ] + - # atom 2 + - [ 0.10654844030296, -0.10654844030296 ] + - [ -0.37873839974154, 0.36397837711523 ] + - [ 0.40426958384671, -0.19477708966125 ] + - # 2 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ 0.32943125686991, 0.00000000000000 ] + - [ -0.34898151122090, 0.01069388702636 ] + - [ -0.49652265909924, -0.15178160565651 ] + - # atom 2 + - [ 0.23294316222392, -0.23294316222392 ] + - [ -0.23920556194281, 0.25432900762951 ] + - [ -0.45842051221962, 0.24376882722172 ] + - # 3 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ -0.60726414172076, 0.00000000000000 ] + - [ -0.31963137600553, 0.00321152574142 ] + - [ -0.16424918828825, -0.04558234431578 ] + - # atom 2 + - [ -0.42940075213776, 0.42940075213776 ] + - [ -0.22374270496150, 0.22828448990855 ] + - [ -0.14837335474325, 0.08391016125405 ] + - # 4 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ 0.13418831601422, 0.00000000000000 ] + - [ 0.67763100246591, 0.03655675810160 ] + - [ -0.11709253111411, 0.08810702994318 ] + - # atom 2 + - [ -0.09488543295237, 0.09488543295237 ] + - [ -0.50500682088856, 0.45330777699509 ] + - [ 0.02049583681827, -0.14509794720499 ] + - # 5 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ 0.69425764787575, 0.00000000000000 ] + - [ -0.13097466535392, -0.00706580593473 ] + - [ 0.02263201509716, -0.01702960567055 ] + - # atom 2 + - [ -0.49091410829094, 0.49091410829094 ] + - [ 0.09760931705697, -0.08761676218798 ] + - [ -0.00396150022454, 0.02804499057681 ] + - # 6 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.05312335693841, -0.13947628505364 ] + - [ -0.60392208865987, -0.33615855109252 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.13618846230212, 0.06106071835681 ] + - [ 0.66473714822976, -0.18933734281488 ] + +- q-position: [ 0.0000000, 0.0000000, 0.6666667 ] + dynamical_matrix: + - [ 0.5797501983, 0.0000000000, -0.3931504447, 0.0000000000, 0.0965520322, 0.0000000000, 0.7024192805, 0.0000000000, -0.0796347113, 0.0000000000, 0.0162974719, 0.0000000000 ] + - [ -0.3837784918, 0.0333929646, -0.4819049245, 0.0454193562, 0.3421421653, -0.0155660918, -0.0150041762, 0.0298570204, 0.0020988075, 0.2582572472, 0.6569338262, -0.0249060387 ] + - [ -0.1131518682, -0.0518189246, -0.2984635367, -0.1485154216, -0.5358898510, -0.2935916684, -0.0419034614, 0.0611132374, -0.4121133721, 0.5070698285, -0.2076843721, -0.1562669886 ] + - [ 0.1095625199, -0.5693035531, -0.0742984712, 0.3860661811, 0.0182466241, -0.0948122401, -0.1327447293, 0.6897618468, 0.0150495416, -0.0781997121, -0.0030799318, 0.0160037952 ] + - [ -0.0397360886, 0.3831737824, -0.0464705611, 0.4818048285, 0.0493732068, -0.3389187467, -0.0264834818, -0.0203762493, -0.2540001483, -0.0467450310, -0.0996915512, 0.6498028275 ] + - [ -0.0722688872, 0.1013201010, -0.2022436123, 0.2650186728, -0.3895750671, 0.4707499092, -0.0520929833, -0.0526976837, -0.4200504621, -0.5005143474, 0.1926997395, -0.1744102708 ] + band: + - # 1 + frequency: 530.3005566345 + eigenvector: + - # atom 1 + - [ 0.57975019833645, 0.00000000000000 ] + - [ -0.38377849179572, 0.03339296463229 ] + - [ -0.11315186824084, -0.05181892460747 ] + - # atom 2 + - [ 0.10956251986982, -0.56930355306146 ] + - [ -0.03973608855445, 0.38317378235719 ] + - [ -0.07226888723371, 0.10132010103087 ] + - # 2 + frequency: 530.3005566345 + eigenvector: + - # atom 1 + - [ -0.39315044469942, 0.00000000000000 ] + - [ -0.48190492451886, 0.04541935615937 ] + - [ -0.29846353673080, -0.14851542156381 ] + - # atom 2 + - [ -0.07429847119122, 0.38606618108508 ] + - [ -0.04647056112438, 0.48180482849268 ] + - [ -0.20224361231894, 0.26501867275759 ] + - # 3 + frequency: 530.3005566345 + eigenvector: + - # atom 1 + - [ 0.09655203218186, 0.00000000000000 ] + - [ 0.34214216533712, -0.01556609180183 ] + - [ -0.53588985097747, -0.29359166838024 ] + - # atom 2 + - [ 0.01824662410595, -0.09481224005470 ] + - [ 0.04937320677099, -0.33891874670281 ] + - [ -0.38957506707534, 0.47074990917406 ] + - # 4 + frequency: 1174.7485398385 + eigenvector: + - # atom 1 + - [ 0.70241928049907, 0.00000000000000 ] + - [ -0.01500417617952, 0.02985702038531 ] + - [ -0.04190346135180, 0.06111323738642 ] + - # atom 2 + - [ -0.13274472930606, 0.68976184678770 ] + - [ -0.02648348177733, -0.02037624928217 ] + - [ -0.05209298330009, -0.05269768366322 ] + - # 5 + frequency: 1174.7485398385 + eigenvector: + - # atom 1 + - [ -0.07963471125116, 0.00000000000000 ] + - [ 0.00209880754097, 0.25825724722314 ] + - [ -0.41211337209767, 0.50706982853342 ] + - # atom 2 + - [ 0.01504954160838, -0.07819971208931 ] + - [ -0.25400014832034, -0.04674503095234 ] + - [ -0.42005046209351, -0.50051434735980 ] + - # 6 + frequency: 1174.7485398385 + eigenvector: + - # atom 1 + - [ 0.01629747189504, 0.00000000000000 ] + - [ 0.65693382617563, -0.02490603870193 ] + - [ -0.20768437205409, -0.15626698857984 ] + - # atom 2 + - [ -0.00307993182297, 0.01600379520378 ] + - [ -0.09969155121527, 0.64980282745298 ] + - [ 0.19269973951745, -0.17441027078788 ] + +- q-position: [ 0.0000000, 0.0000000, 0.8333333 ] + dynamical_matrix: + - [ 0.5909518208, 0.0000000000, 0.3064336832, 0.0000000000, -0.2384832075, 0.0000000000, 0.0854499035, 0.0000000000, -0.0215174945, 0.0000000000, 0.7015949077, 0.0000000000 ] + - [ -0.2690960556, -0.0001250174, 0.0101823412, 0.0070508759, -0.6537256576, 0.0087500776, 0.6653102346, -0.0589506062, 0.0583849916, -0.2102353358, -0.0792400230, 0.0007320263 ] + - [ 0.0408785502, 0.2769333564, -0.0997362075, -0.6292833930, -0.0268584099, -0.1223539260, -0.1826999517, -0.1149185033, 0.5302827891, -0.4131943374, 0.0385151744, 0.0013239380 ] + - [ 0.0113665632, -0.5908426183, 0.0058940470, -0.3063770571, -0.0045870651, 0.2384391381, -0.0016435711, 0.0854340780, 0.0004138745, -0.0215135094, -0.0134947035, 0.7014649703 ] + - [ -0.0053008771, 0.2690439245, 0.0072454235, -0.0100448407, -0.0038255153, 0.6537731571, 0.0461428960, 0.6663208923, 0.2090734038, 0.0624179130, 0.0007922375, -0.0792394276 ] + - [ 0.2776684532, -0.0355443683, -0.6310854666, 0.0876139318, -0.1228479197, 0.0245000507, 0.1184113301, -0.1804557355, 0.4029181819, 0.5381320927, -0.0020645061, 0.0384825763 ] + band: + - # 1 + frequency: 286.1990244817 + eigenvector: + - # atom 1 + - [ 0.59095182075631, 0.00000000000000 ] + - [ -0.26909605558036, -0.00012501744513 ] + - [ 0.04087855020195, 0.27693335635652 ] + - # atom 2 + - [ 0.01136656321162, -0.59084261834769 ] + - [ -0.00530087707719, 0.26904392450126 ] + - [ 0.27766845322918, -0.03554436825030 ] + - # 2 + frequency: 286.1990244817 + eigenvector: + - # atom 1 + - [ 0.30643368320899, 0.00000000000000 ] + - [ 0.01018234121594, 0.00705087588067 ] + - [ -0.09973620748971, -0.62928339301955 ] + - # atom 2 + - [ 0.00589404704076, -0.30637705711002 ] + - [ 0.00724542347052, -0.01004484072989 ] + - [ -0.63108546656817, 0.08761393178593 ] + - # 3 + frequency: 286.1990244817 + eigenvector: + - # atom 1 + - [ -0.23848320754876, 0.00000000000000 ] + - [ -0.65372565759872, 0.00875007762847 ] + - [ -0.02685840988337, -0.12235392603992 ] + - # atom 2 + - [ -0.00458706506741, 0.23843913806667 ] + - [ -0.00382551530260, 0.65377315706162 ] + - [ -0.12284791972946, 0.02450005072680 ] + - # 4 + frequency: 1256.7191136468 + eigenvector: + - # atom 1 + - [ 0.08544990352285, 0.00000000000000 ] + - [ 0.66531023463942, -0.05895060617044 ] + - [ -0.18269995171972, -0.11491850330889 ] + - # atom 2 + - [ -0.00164357109212, 0.08543407795587 ] + - [ 0.04614289603158, 0.66632089231046 ] + - [ 0.11841133005770, -0.18045573549003 ] + - # 5 + frequency: 1256.7191136468 + eigenvector: + - # atom 1 + - [ -0.02151749451727, 0.00000000000000 ] + - [ 0.05838499162815, -0.21023533579585 ] + - [ 0.53028278906542, -0.41319433738026 ] + - # atom 2 + - [ 0.00041387445164, -0.02151350941563 ] + - [ 0.20907340378951, 0.06241791303185 ] + - [ 0.40291818186435, 0.53813209274980 ] + - # 6 + frequency: 1256.7191136468 + eigenvector: + - # atom 1 + - [ 0.70159490767441, 0.00000000000000 ] + - [ -0.07924002300662, 0.00073202630027 ] + - [ 0.03851517443872, 0.00132393796111 ] + - # atom 2 + - [ -0.01349470345894, 0.70146497028717 ] + - [ 0.00079223751413, -0.07923942755802 ] + - [ -0.00206450609094, 0.03848257626694 ] + +- q-position: [ 0.0000000, 0.1666667, 0.0000000 ] + dynamical_matrix: + - [ -0.6677377765, 0.0000000000, -0.0058848109, 0.0000000000, -0.2325758539, 0.0000000000, -0.0000000000, -0.0000000000, -0.0000000000, 0.0000000000, 0.7071068541, 0.0000000000 ] + - 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0.00000000000000 ] + - [ -0.22982539459228, 0.01547514517607 ] + - [ 0.03265868493080, 0.00061401391297 ] + - # atom 2 + - [ -0.66761438471910, 0.01284348973694 ] + - [ -0.22948527092155, 0.01989282333602 ] + - [ 0.03266446005624, -0.00001426752290 ] + - # 2 + frequency: 286.1990244817 + eigenvector: + - # atom 1 + - [ -0.00588481093194, 0.00000000000000 ] + - [ -0.08248148109920, 0.00287300050464 ] + - [ -0.70151714920024, -0.03205474169318 ] + - # atom 2 + - [ -0.00588372347353, 0.00011319040419 ] + - [ -0.08241097904339, 0.00445894574960 ] + - [ -0.70200406687305, -0.01855560488503 ] + - # 3 + frequency: 286.1990244817 + eigenvector: + - # atom 1 + - [ -0.23257585393266, 0.00000000000000 ] + - [ 0.66192806896089, -0.04450266835535 ] + - [ -0.07601451986643, -0.00095179351974 ] + - # atom 2 + - [ -0.23253287607467, 0.00447344106976 ] + - [ 0.66094977172564, -0.05722618857260 ] + - [ -0.07601878020113, 0.00051047083558 ] + - # 4 + frequency: 1256.7191136468 + eigenvector: + - # atom 1 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0.1666667 ] + dynamical_matrix: + - [ 0.5228066803, 0.0000000000, -0.4011106182, 0.0000000000, -0.2564826305, 0.0000000000, 0.0000000000, 0.0000000000, 0.7071068570, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ -0.3042452712, -0.0000000000, 0.0115335905, 0.0000000000, -0.6382019147, -0.0000000000, 0.6800464973, -0.0000000000, -0.0000000000, 0.0000000000, 0.1937443387, -0.0000000000 ] + - [ -0.3662074313, -0.0000000000, -0.5822174345, -0.0000000000, 0.1640575174, 0.0000000000, -0.1937443387, -0.0000000000, 0.0000000000, 0.0000000000, 0.6800464973, -0.0000000000 ] + - [ 0.5228067925, -0.0000000000, -0.4011107043, 0.0000000000, -0.2564826855, 0.0000000000, 0.0000000000, -0.0000000000, -0.7071067053, 0.0000000000, 0.0000000000, -0.0000000000 ] + - [ -0.3042453365, 0.0000000000, 0.0115335930, 0.0000000000, -0.6382020517, 0.0000000000, -0.6800463514, 0.0000000000, -0.0000000000, 0.0000000000, -0.1937442971, 0.0000000000 ] + - [ -0.3662075098, 0.0000000000, -0.5822175594, 0.0000000000, 0.1640575526, -0.0000000000, 0.1937442971, -0.0000000000, -0.0000000000, 0.0000000000, -0.6800463514, 0.0000000000 ] + band: + - # 1 + frequency: 333.5908232625 + eigenvector: + - # atom 1 + - [ 0.52280668030930, 0.00000000000000 ] + - [ -0.30424527118730, -0.00000000000000 ] + - [ -0.36620743127219, -0.00000000000000 ] + - # atom 2 + - [ 0.52280679246719, -0.00000000000000 ] + - [ -0.30424533645714, 0.00000000000000 ] + - [ -0.36620750983479, 0.00000000000000 ] + - # 2 + frequency: 333.5908232625 + eigenvector: + - # atom 1 + - [ -0.40111061820346, 0.00000000000000 ] + - [ 0.01153359052045, 0.00000000000000 ] + - [ -0.58221743445983, -0.00000000000000 ] + - # atom 2 + - [ -0.40111070425385, 0.00000000000000 ] + - [ 0.01153359299475, 0.00000000000000 ] + - [ -0.58221755936313, 0.00000000000000 ] + - # 3 + frequency: 333.5908232625 + eigenvector: + - # atom 1 + - [ -0.25648263045136, 0.00000000000000 ] + - [ -0.63820191474542, -0.00000000000000 ] + - [ 0.16405751743483, 0.00000000000000 ] + - # atom 2 + - [ -0.25648268547467, 0.00000000000000 ] + - [ -0.63820205165909, 0.00000000000000 ] + - [ 0.16405755263014, -0.00000000000000 ] + - # 4 + frequency: 1244.9779013519 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.68004649730607, -0.00000000000000 ] + - [ -0.19374433867060, -0.00000000000000 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.68004635141550, 0.00000000000000 ] + - [ 0.19374429710657, -0.00000000000000 ] + - # 5 + frequency: 1244.9779013519 + eigenvector: + - # atom 1 + - [ 0.70710685703446, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.70710670533862, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 1244.9779013519 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.19374433867059, -0.00000000000000 ] + - [ 0.68004649730607, -0.00000000000000 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.19374429710657, 0.00000000000000 ] + - [ -0.68004635141550, 0.00000000000000 ] + +- q-position: [ 0.0000000, 0.1666667, 0.3333333 ] + dynamical_matrix: + - [ 0.0257352357, 0.0000000000, -0.0279357099, 0.0000000000, 0.7060857974, 0.0000000000, -0.0044058584, 0.0000000000, 0.0013856226, 0.0000000000, -0.7070917967, 0.0000000000 ] + - [ 0.7026113037, -0.0214010478, 0.0688529371, 0.0247323970, -0.0228844879, 0.0017585371, -0.0722298087, 0.0256709590, 0.6977943206, -0.0848744574, 0.0018174640, -0.0003262753 ] + - [ 0.0657265806, 0.0299487043, -0.4855455198, -0.5080478181, -0.0216057990, -0.0211920612, 0.7027957815, 0.0135157318, 0.0744747080, 0.0181975534, -0.0042331489, -0.0000485559 ] + - [ 0.0256691686, -0.0018429634, -0.0278639937, 0.0020005447, 0.7042731438, -0.0505645367, 0.0043945453, -0.0003155142, -0.0013820647, 0.0000992278, 0.7052761642, -0.0506365504 ] + - [ 0.6992749881, -0.0716618270, 0.0704473265, 0.0197381765, -0.0226998060, 0.0033928370, 0.0702059815, -0.0307775935, -0.6899244970, 0.1346272570, -0.0017894319, 0.0004555905 ] + - [ 0.0677025485, 0.0251649787, -0.5206815851, -0.4719724586, -0.0230679484, -0.0195904129, -0.7019590743, 0.0368478755, -0.0755866465, -0.0128175131, 0.0042257565, -0.0002547148 ] + band: + - # 1 + frequency: 530.3005566346 + eigenvector: + - # atom 1 + - [ 0.02573523574427, 0.00000000000000 ] + - [ 0.70261130368272, -0.02140104776861 ] + - [ 0.06572658062608, 0.02994870429611 ] + - # atom 2 + - [ 0.02566916860417, -0.00184296338728 ] + - [ 0.69927498814343, -0.07166182699778 ] + - [ 0.06770254847068, 0.02516497866288 ] + - # 2 + frequency: 530.3005566346 + eigenvector: + - # atom 1 + - [ -0.02793570985630, 0.00000000000000 ] + - [ 0.06885293712366, 0.02473239698191 ] + - [ -0.48554551979519, -0.50804781809153 ] + - # atom 2 + - [ -0.02786399368959, 0.00200054473852 ] + - [ 0.07044732646138, 0.01973817651939 ] + - [ -0.52068158510404, -0.47197245855574 ] + - # 3 + frequency: 530.3005566346 + eigenvector: + - # atom 1 + - [ 0.70608579741626, 0.00000000000000 ] + - [ -0.02288448786500, 0.00175853710722 ] + - [ -0.02160579899203, -0.02119206116223 ] + - # atom 2 + - [ 0.70427314375489, -0.05056453672489 ] + - [ -0.02269980596751, 0.00339283695092 ] + - [ -0.02306794839093, -0.01959041290928 ] + - # 4 + frequency: 1174.7485398384 + eigenvector: + - # atom 1 + - [ -0.00440585843811, 0.00000000000000 ] + - [ -0.07222980866764, 0.02567095903196 ] + - [ 0.70279578146893, 0.01351573180304 ] + - # atom 2 + - [ 0.00439454531073, -0.00031551415772 ] + - [ 0.07020598149115, -0.03077759346660 ] + - [ -0.70195907427236, 0.03684787550501 ] + - # 5 + frequency: 1174.7485398384 + eigenvector: + - # atom 1 + - [ 0.00138562261970, 0.00000000000000 ] + - [ 0.69779432061957, -0.08487445743732 ] + - [ 0.07447470797804, 0.01819755341772 ] + - # atom 2 + - [ -0.00138206469213, 0.00009922778044 ] + - [ -0.68992449695835, 0.13462725700180 ] + - [ -0.07558664653666, -0.01281751310739 ] + - # 6 + frequency: 1174.7485398384 + eigenvector: + - # atom 1 + - [ -0.70709179666040, 0.00000000000000 ] + - [ 0.00181746403030, -0.00032627528790 ] + - [ -0.00423314893231, -0.00004855587285 ] + - # atom 2 + - [ 0.70527616420706, -0.05063655035332 ] + - [ -0.00178943188254, 0.00045559048193 ] + - [ 0.00422575648242, -0.00025471481943 ] + +- q-position: [ 0.0000000, 0.1666667, 0.5000000 ] + dynamical_matrix: + - [ 0.0281941368, 0.0000000000, -0.7063556115, 0.0000000000, -0.0163286948, 0.0000000000, 0.2703430583, 0.0000000000, -0.6528741663, 0.0000000000, -0.0258876096, 0.0000000000 ] + - [ 0.6933371170, 0.0587652408, 0.0293009336, 0.0046572622, -0.0703569596, -0.0999986875, -0.6433265095, -0.1118945200, -0.2651497342, -0.0457212719, -0.0312676399, -0.0154386386 ] + - [ -0.1136833703, 0.0459484062, 0.0097024264, 0.0093361527, -0.6160056247, -0.3245310313, 0.0200858054, -0.0110464623, 0.0361790867, -0.0071968721, -0.7026656123, 0.0661442861 ] + - [ 0.0244168492, -0.0140970745, -0.6117221661, 0.3531779573, -0.0141410706, 0.0081643509, -0.2341238558, 0.1351714712, 0.5654053709, -0.3264369431, 0.0224193179, -0.0129437992 ] + - [ 0.6298304474, -0.2957764940, 0.0277039958, -0.0106171640, -0.1109303057, -0.0514229460, 0.6130840971, -0.2247596614, 0.2524869332, -0.0929790442, 0.0347978748, -0.0022635657 ] + - [ -0.0754785160, 0.0966342136, 0.0130706297, 0.0032341335, -0.6957423340, 0.0269507064, -0.0118715815, 0.0196094113, -0.0277335603, 0.0243222070, 0.5754538807, -0.4086152629 ] + band: + - # 1 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ 0.02819413680430, 0.00000000000000 ] + - [ 0.69333711704508, 0.05876524082728 ] + - [ -0.11368337033036, 0.04594840615311 ] + - # atom 2 + - [ 0.02441684918661, -0.01409707445064 ] + - [ 0.62983044739688, -0.29577649401229 ] + - [ -0.07547851600227, 0.09663421361907 ] + - # 2 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ -0.70635561146258, 0.00000000000000 ] + - [ 0.02930093357435, 0.00465726220353 ] + - [ 0.00970242644418, 0.00933615266286 ] + - # atom 2 + - [ -0.61172216609831, 0.35317795726569 ] + - [ 0.02770399581845, -0.01061716396222 ] + - [ 0.01307062971853, 0.00323413354521 ] + - # 3 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ -0.01632869483059, 0.00000000000000 ] + - [ -0.07035695956029, -0.09999868753984 ] + - [ -0.61600562466724, -0.32453103134352 ] + - # atom 2 + - [ -0.01414107060131, 0.00816435091829 ] + - [ -0.11093030567796, -0.05142294603808 ] + - [ -0.69574233402328, 0.02695070643689 ] + - # 4 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ 0.27034305834512, 0.00000000000000 ] + - [ -0.64332650949096, -0.11189452002307 ] + - [ 0.02008580543744, -0.01104646232193 ] + - # atom 2 + - [ -0.23412385581038, 0.13517147117567 ] + - [ 0.61308409710849, -0.22475966142538 ] + - [ -0.01187158150972, 0.01960941129782 ] + - # 5 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ -0.65287416628804, 0.00000000000000 ] + - [ -0.26514973416944, -0.04572127194989 ] + - [ 0.03617908674079, -0.00719687208205 ] + - # atom 2 + - [ 0.56540537088697, -0.32643694308246 ] + - [ 0.25248693324020, -0.09297904418900 ] + - [ -0.02773356026285, 0.02432220698552 ] + - # 6 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ -0.02588760955768, 0.00000000000000 ] + - [ -0.03126763987628, -0.01543863863882 ] + - [ -0.70266561233246, 0.06614428607750 ] + - # atom 2 + - [ 0.02241931790096, -0.01294379922515 ] + - [ 0.03479787483825, -0.00226356570585 ] + - [ 0.57545388070246, -0.40861526290347 ] + +- q-position: [ 0.0000000, 0.1666667, 0.6666667 ] + dynamical_matrix: + - [ 0.0550289475, 0.0000000000, 0.2042194921, 0.0000000000, 0.6747340426, 0.0000000000, -0.0000000000, -0.0000000000, 0.7071069126, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ -0.4686357505, 0.0963058378, -0.4859542972, 0.0204807929, 0.1853024510, -0.0140532201, 0.6046190881, -0.0022667697, 0.0000000000, 0.0000000000, 0.3329828095, 0.1534706958 ] + - [ -0.3638544936, 0.3683575105, 0.3781482559, -0.2805834421, -0.0847781664, 0.0548813008, -0.2125393862, 0.2987604645, 0.0000000000, -0.0000000000, 0.5256534645, -0.2987604645 ] + - [ 0.0142425449, -0.0531539013, 0.0528559136, -0.1972609550, 0.1746340855, -0.6517432798, 0.0000000000, 0.0000000000, -0.1830126679, 0.6830125750, -0.0000000000, 0.0000000000 ] + - [ -0.0282675720, 0.4775933370, -0.1059913397, 0.4746968017, 0.0343854480, -0.1826257320, -0.1542973463, 0.5846036582, -0.0000000000, 0.0000000000, -0.2344235143, 0.2819154517 ] + - [ 0.2616336574, 0.4467945575, -0.1731508870, -0.4378836678, 0.0310690733, 0.0960937820, -0.2335711208, -0.2826220754, -0.0000000000, 0.0000000000, 0.1525312641, 0.5850669378 ] + band: + - # 1 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ 0.05502894750203, 0.00000000000000 ] + - [ -0.46863575052698, 0.09630583775597 ] + - [ -0.36385449361714, 0.36835751053137 ] + - # atom 2 + - [ 0.01424254493762, -0.05315390133651 ] + - [ -0.02826757204449, 0.47759333698506 ] + - [ 0.26163365735315, 0.44679455754665 ] + - # 2 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ 0.20421949211727, 0.00000000000000 ] + - [ -0.48595429715745, 0.02048079292758 ] + - [ 0.37814825594382, -0.28058344208555 ] + - # atom 2 + - [ 0.05285591358097, -0.19726095496546 ] + - [ -0.10599133970561, 0.47469680167567 ] + - [ -0.17315088696836, -0.43788366784193 ] + - # 3 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ 0.67473404255861, 0.00000000000000 ] + - [ 0.18530245101745, -0.01405322011601 ] + - [ -0.08477816641551, 0.05488130077119 ] + - # atom 2 + - [ 0.17463408548257, -0.65174327975700 ] + - [ 0.03438544795157, -0.18262573198308 ] + - [ 0.03106907326269, 0.09609378201200 ] + - # 4 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.60461908808840, -0.00226676965710 ] + - [ -0.21253938623679, 0.29876046452177 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.15429734634173, 0.58460365818466 ] + - [ -0.23357112077375, -0.28262207539541 ] + - # 5 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ 0.70710691255898, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ -0.18301266788981, 0.68301257499636 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.33298280945299, 0.15347069580857 ] + - [ 0.52565346452226, -0.29876046452177 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.23442351433144, 0.28191545166736 ] + - [ 0.15253126413665, 0.58506693780444 ] + +- q-position: [ 0.0000000, 0.1666667, 0.8333333 ] + dynamical_matrix: + - [ 0.1707513841, 0.0000000000, 0.6801179415, 0.0000000000, 0.0910133317, 0.0000000000, 0.0829341747, 0.0000000000, 0.6973119597, 0.0000000000, 0.0829341747, 0.0000000000 ] + - [ -0.6830630974, -0.0003805524, 0.1773611657, -0.0007776485, -0.0438676567, 0.0065251160, 0.6112336405, -0.1028387606, -0.0912918022, 0.0460628533, 0.1563493944, -0.2844584980 ] + - [ -0.0644972082, 0.0104216714, -0.0743527882, 0.0212964029, 0.6766223332, -0.1786944862, -0.3101133022, -0.1130018244, -0.0271715712, 0.0506150252, 0.5385723377, -0.3125701735 ] + - [ 0.0000000000, -0.1707514264, 0.0000000000, -0.6801181100, 0.0000000000, -0.0910133542, 0.0000000000, 0.0829341542, -0.0000000000, 0.6973117870, 0.0000000000, 0.0829341542 ] + - [ -0.0003805525, 0.6830632666, -0.0007776487, -0.1773612096, 0.0065251176, 0.0438676676, 0.1028387351, 0.6112334891, -0.0460628419, -0.0912917796, 0.2844584276, 0.1563493557 ] + - [ 0.0104216739, 0.0644972241, 0.0212964082, 0.0743528066, -0.1786945305, -0.6766225008, 0.1130017964, -0.3101132254, -0.0506150127, -0.0271715645, 0.3125700961, 0.5385722043 ] + band: + - # 1 + frequency: 455.6935390459 + eigenvector: + - # atom 1 + - [ 0.17075138414574, 0.00000000000000 ] + - [ -0.68306309740548, -0.00038055239376 ] + - [ -0.06449720817127, 0.01042167136322 ] + - # atom 2 + - [ 0.00000000000000, -0.17075142644398 ] + - [ -0.00038055248803, 0.68306326661270 ] + - [ 0.01042167394486, 0.06449722414841 ] + - # 2 + frequency: 455.6935390459 + eigenvector: + - # atom 1 + - [ 0.68011794154378, 0.00000000000000 ] + - [ 0.17736116570903, -0.00077764850145 ] + - [ -0.07435278820577, 0.02129640294249 ] + - # atom 2 + - [ 0.00000000000000, -0.68011811002144 ] + - [ -0.00077764869408, -0.17736120964464 ] + - [ 0.02129640821800, 0.07435280662431 ] + - # 3 + frequency: 455.6935390459 + eigenvector: + - # atom 1 + - [ 0.09101333167967, 0.00000000000000 ] + - [ -0.04386765671893, 0.00652511599194 ] + - [ 0.67662233317721, -0.17869448620072 ] + - # atom 2 + - [ 0.00000000000000, -0.09101335422533 ] + - [ 0.00652511760833, 0.04386766758576 ] + - [ -0.17869453046661, -0.67662250078894 ] + - # 4 + frequency: 1205.6517783719 + eigenvector: + - # atom 1 + - [ 0.08293417470491, 0.00000000000000 ] + - [ 0.61123364053843, -0.10283876059597 ] + - [ -0.31011330220262, -0.11300182438950 ] + - # atom 2 + - [ 0.00000000000000, 0.08293415416061 ] + - [ 0.10283873512094, 0.61123348912471 ] + - [ 0.11300179639688, -0.31011322538191 ] + - # 5 + frequency: 1205.6517783719 + eigenvector: + - # atom 1 + - [ 0.69731195973622, 0.00000000000000 ] + - [ -0.09129180223122, 0.04606285330698 ] + - [ -0.02717157119889, 0.05061502521140 ] + - # atom 2 + - [ -0.00000000000000, 0.69731178699933 ] + - [ -0.04606284189637, -0.09129177961657 ] + - [ -0.05061501267313, -0.02717156446800 ] + - # 6 + frequency: 1205.6517783719 + eigenvector: + - # atom 1 + - [ 0.08293417470491, 0.00000000000000 ] + - [ 0.15634939441915, -0.28445849804096 ] + - [ 0.53857233768743, -0.31257017349724 ] + - # atom 2 + - [ 0.00000000000000, 0.08293415416061 ] + - [ 0.28445842757540, 0.15634935568856 ] + - [ 0.31257009606791, 0.53857220427324 ] + +- q-position: [ 0.0000000, 0.3333333, 0.0000000 ] + dynamical_matrix: + - [ -0.3303287602, 0.0000000000, 0.6251641002, 0.0000000000, -0.0072537948, 0.0000000000, -0.0000000000, 0.0000000000, 0.7071068805, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ 0.6231135201, 0.0503376193, 0.3291933455, 0.0264782119, -0.0044741994, -0.0103030006, -0.6284551877, 0.0522608502, -0.0000000000, -0.0000000000, -0.3155114415, 0.0525885096 ] + - [ 0.0017339967, 0.0086849379, -0.0068090901, 0.0073477359, -0.6658015241, 0.2377591265, 0.3198640665, 0.0000000000, 0.0000000000, -0.0000000000, -0.6284954874, 0.0517739479 ] + - [ -0.3243764943, 0.0624262854, 0.6138991319, -0.1181449430, -0.0071230871, 0.0013708388, -0.0000000000, 0.0000000000, -0.6943649773, 0.1336306022, -0.0000000000, 0.0000000000 ] + - [ 0.6213984202, -0.0683268449, 0.3282654519, -0.0362106169, -0.0063406624, -0.0092718041, 0.6072542003, -0.1700859552, -0.0000000000, 0.0000000000, 0.2998877066, -0.1112669179 ] + - [ 0.0033440509, 0.0082007474, -0.0052978036, 0.0085021328, -0.6088720371, 0.3592995894, -0.3141001897, 0.0604486097, -0.0000000000, 0.0000000000, 0.6073857897, -0.1696154428 ] + band: + - # 1 + frequency: 530.3005566345 + eigenvector: + - # atom 1 + - [ -0.33032876023610, 0.00000000000000 ] + - [ 0.62311352008271, 0.05033761930624 ] + - [ 0.00173399672556, 0.00868493787519 ] + - # atom 2 + - [ -0.32437649425635, 0.06242628542567 ] + - [ 0.62139842020389, -0.06832684493283 ] + - [ 0.00334405090492, 0.00820074741399 ] + - # 2 + frequency: 530.3005566345 + eigenvector: + - # atom 1 + - [ 0.62516410019976, 0.00000000000000 ] + - [ 0.32919334553191, 0.02647821191445 ] + - [ -0.00680909005300, 0.00734773586497 ] + - # atom 2 + - [ 0.61389913192173, -0.11814494302300 ] + - [ 0.32826545194910, -0.03621061691653 ] + - [ -0.00529780362715, 0.00850213283800 ] + - # 3 + frequency: 530.3005566345 + eigenvector: + - # atom 1 + - [ -0.00725379481707, 0.00000000000000 ] + - [ -0.00447419935197, -0.01030300058925 ] + - [ -0.66580152410793, 0.23775912649627 ] + - # atom 2 + - [ -0.00712308710612, 0.00137083875272 ] + - [ -0.00634066241894, -0.00927180413681 ] + - [ -0.60887203712960, 0.35929958937359 ] + - # 4 + frequency: 1174.7485398385 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.62845518770077, 0.05226085017899 ] + - [ 0.31986406649328, 0.00000000000000 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.60725420033803, -0.17008595524541 ] + - [ -0.31410018965976, 0.06044860968397 ] + - # 5 + frequency: 1174.7485398385 + eigenvector: + - # atom 1 + - [ 0.70710688049478, 0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ -0.69436497731074, 0.13363060218825 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 1174.7485398385 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.31551144145471, 0.05258850962698 ] + - [ -0.62849548743587, 0.05177394791001 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.29988770655006, -0.11126691789192 ] + - [ 0.60738578973508, -0.16961544277515 ] + +- q-position: [ 0.0000000, 0.3333333, 0.1666667 ] + dynamical_matrix: + - [ 0.0257352357, 0.0000000000, -0.0279357099, 0.0000000000, 0.7060857974, 0.0000000000, -0.0044058584, 0.0000000000, 0.0013856226, 0.0000000000, -0.7070917967, 0.0000000000 ] + - [ 0.7026113037, -0.0214010478, 0.0688529371, 0.0247323970, -0.0228844879, 0.0017585371, -0.0722298087, 0.0256709590, 0.6977943206, -0.0848744574, 0.0018174640, -0.0003262753 ] + - [ 0.0657265806, 0.0299487043, -0.4855455198, -0.5080478181, -0.0216057990, -0.0211920612, 0.7027957815, 0.0135157318, 0.0744747080, 0.0181975534, -0.0042331489, -0.0000485559 ] + - [ 0.0256691686, -0.0018429634, -0.0278639937, 0.0020005447, 0.7042731438, -0.0505645367, 0.0043945453, -0.0003155142, -0.0013820647, 0.0000992278, 0.7052761642, -0.0506365504 ] + - [ 0.6992749881, -0.0716618270, 0.0704473265, 0.0197381765, -0.0226998060, 0.0033928370, 0.0702059815, -0.0307775935, -0.6899244970, 0.1346272570, -0.0017894319, 0.0004555905 ] + - [ 0.0677025485, 0.0251649787, -0.5206815851, -0.4719724586, -0.0230679484, -0.0195904129, -0.7019590743, 0.0368478755, -0.0755866465, -0.0128175131, 0.0042257565, -0.0002547148 ] + band: + - # 1 + frequency: 530.3005566346 + eigenvector: + - # atom 1 + - [ 0.02573523574427, 0.00000000000000 ] + - [ 0.70261130368272, -0.02140104776861 ] + - [ 0.06572658062608, 0.02994870429611 ] + - # atom 2 + - [ 0.02566916860417, -0.00184296338728 ] + - [ 0.69927498814343, -0.07166182699778 ] + - [ 0.06770254847068, 0.02516497866288 ] + - # 2 + frequency: 530.3005566346 + eigenvector: + - # atom 1 + - [ -0.02793570985630, 0.00000000000000 ] + - [ 0.06885293712366, 0.02473239698191 ] + - [ -0.48554551979519, -0.50804781809153 ] + - # atom 2 + - [ -0.02786399368959, 0.00200054473852 ] + - [ 0.07044732646138, 0.01973817651939 ] + - [ -0.52068158510404, -0.47197245855574 ] + - # 3 + frequency: 530.3005566346 + eigenvector: + - # atom 1 + - [ 0.70608579741626, 0.00000000000000 ] + - [ -0.02288448786500, 0.00175853710722 ] + - [ -0.02160579899203, -0.02119206116223 ] + - # atom 2 + - [ 0.70427314375489, -0.05056453672489 ] + - [ -0.02269980596751, 0.00339283695092 ] + - [ -0.02306794839093, -0.01959041290928 ] + - # 4 + frequency: 1174.7485398384 + eigenvector: + - # atom 1 + - [ -0.00440585843811, 0.00000000000000 ] + - [ -0.07222980866764, 0.02567095903196 ] + - [ 0.70279578146893, 0.01351573180304 ] + - # atom 2 + - [ 0.00439454531073, -0.00031551415772 ] + - [ 0.07020598149115, -0.03077759346660 ] + - [ -0.70195907427236, 0.03684787550501 ] + - # 5 + frequency: 1174.7485398384 + eigenvector: + - # atom 1 + - [ 0.00138562261970, 0.00000000000000 ] + - [ 0.69779432061957, -0.08487445743732 ] + - [ 0.07447470797804, 0.01819755341772 ] + - # atom 2 + - [ -0.00138206469213, 0.00009922778044 ] + - [ -0.68992449695835, 0.13462725700180 ] + - [ -0.07558664653666, -0.01281751310739 ] + - # 6 + frequency: 1174.7485398384 + eigenvector: + - # atom 1 + - [ -0.70709179666040, 0.00000000000000 ] + - [ 0.00181746403030, -0.00032627528790 ] + - [ -0.00423314893231, -0.00004855587285 ] + - # atom 2 + - [ 0.70527616420706, -0.05063655035332 ] + - [ -0.00178943188254, 0.00045559048193 ] + - [ 0.00422575648242, -0.00025471481943 ] + +- q-position: [ 0.0000000, 0.3333333, 0.3333333 ] + dynamical_matrix: + - [ -0.1872854841, 0.0000000000, 0.0350804043, 0.0000000000, 0.6809503116, 0.0000000000, -0.0207767948, 0.0000000000, 0.0544228494, 0.0000000000, -0.7047032454, 0.0000000000 ] + - [ 0.6810025056, 0.0000000000, -0.0256429955, 0.0000000000, 0.1886208853, 0.0000000000, -0.2220029761, 0.0000000000, 0.6688257800, 0.0000000000, 0.0581974260, 0.0000000000 ] + - [ 0.0340521514, 0.0000000000, 0.7057702291, 0.0000000000, -0.0269934986, 0.0000000000, 0.6710314368, 0.0000000000, 0.2229583262, 0.0000000000, -0.0025654133, 0.0000000000 ] + - [ -0.1872855537, 0.0000000000, 0.0350804173, 0.0000000000, 0.6809505646, 0.0000000000, 0.0207767871, 0.0000000000, -0.0544228292, 0.0000000000, 0.7047029835, 0.0000000000 ] + - [ 0.6810027586, 0.0000000000, -0.0256430051, 0.0000000000, 0.1886209553, 0.0000000000, 0.2220028936, 0.0000000000, -0.6688255315, 0.0000000000, -0.0581974044, 0.0000000000 ] + - [ 0.0340521641, 0.0000000000, 0.7057704913, 0.0000000000, -0.0269935087, 0.0000000000, -0.6710311875, 0.0000000000, -0.2229582434, 0.0000000000, 0.0025654123, 0.0000000000 ] + band: + - # 1 + frequency: 644.4479832027 + eigenvector: + - # atom 1 + - [ -0.18728548410975, 0.00000000000000 ] + - [ 0.68100250560192, 0.00000000000000 ] + - [ 0.03405215142971, 0.00000000000000 ] + - # atom 2 + - [ -0.18728555370082, 0.00000000000000 ] + - [ 0.68100275864710, 0.00000000000000 ] + - [ 0.03405216408272, 0.00000000000000 ] + - # 2 + frequency: 644.4479832027 + eigenvector: + - # atom 1 + - [ 0.03508040429902, 0.00000000000000 ] + - [ -0.02564299553809, 0.00000000000000 ] + - [ 0.70577022905855, 0.00000000000000 ] + - # atom 2 + - [ 0.03508041733411, 0.00000000000000 ] + - [ -0.02564300506645, 0.00000000000000 ] + - [ 0.70577049130686, 0.00000000000000 ] + - # 3 + frequency: 644.4479832027 + eigenvector: + - # atom 1 + - [ 0.68095031161407, 0.00000000000000 ] + - [ 0.18862088525677, 0.00000000000000 ] + - [ -0.02699349864240, 0.00000000000000 ] + - # atom 2 + - [ 0.68095056463986, 0.00000000000000 ] + - [ 0.18862095534404, 0.00000000000000 ] + - [ -0.02699350867257, 0.00000000000000 ] + - # 4 + frequency: 1116.2166497439 + eigenvector: + - # atom 1 + - [ -0.02077679482572, 0.00000000000000 ] + - [ -0.22200297606935, 0.00000000000000 ] + - [ 0.67103143682082, 0.00000000000000 ] + - # atom 2 + - [ 0.02077678710554, 0.00000000000000 ] + - [ 0.22200289357807, 0.00000000000000 ] + - [ -0.67103118748076, 0.00000000000000 ] + - # 5 + frequency: 1116.2166497439 + eigenvector: + - # atom 1 + - [ 0.05442284940885, 0.00000000000000 ] + - [ 0.66882578001254, 0.00000000000000 ] + - [ 0.22295832624401, 0.00000000000000 ] + - # atom 2 + - [ -0.05442282918656, 0.00000000000000 ] + - [ -0.66882553149205, 0.00000000000000 ] + - [ -0.22295824339775, 0.00000000000000 ] + - # 6 + frequency: 1116.2166497439 + eigenvector: + - # atom 1 + - [ -0.70470324537900, 0.00000000000000 ] + - [ 0.05819742602266, 0.00000000000000 ] + - [ -0.00256541328944, 0.00000000000000 ] + - # atom 2 + - [ 0.70470298352725, 0.00000000000000 ] + - [ -0.05819740439782, 0.00000000000000 ] + - [ 0.00256541233619, 0.00000000000000 ] + +- q-position: [ 0.0000000, 0.3333333, 0.5000000 ] + dynamical_matrix: + - [ -0.1072503144, 0.0000000000, -0.3924591309, 0.0000000000, 0.5783362595, 0.0000000000, -0.4269054457, 0.0000000000, 0.2033764217, 0.0000000000, -0.5257282027, 0.0000000000 ] + - [ -0.2714895011, 0.0074752007, -0.5157008220, 0.0050475904, -0.4003014284, 0.0048115443, 0.5421286164, 0.0108710312, -0.0311222583, 0.0216452103, -0.4522625777, -0.0004541834 ] + - [ 0.6396308885, 0.0748792168, -0.2804542145, -0.0367161620, -0.0716991243, -0.0110295237, -0.1259590183, -0.0886838301, -0.5942697623, -0.3225596722, -0.1276094123, -0.0527676122 ] + - [ -0.1035959256, 0.0277584446, -0.3790866920, 0.1015759730, 0.5586303445, -0.1496845497, 0.4123586889, -0.1104911777, -0.1964463922, 0.0526376522, 0.5078140712, -0.1360683703 ] + - [ -0.2603041899, 0.0774872005, -0.4968226993, 0.1383488950, -0.3854164551, 0.1082533089, -0.5264692704, 0.1298125045, 0.0244595822, -0.0289626793, 0.4369693307, -0.1166153744 ] + - [ 0.6372166354, -0.0932209557, -0.2804010192, 0.0371218305, -0.0721107403, 0.0079034030, 0.1446200256, 0.0530613696, 0.6575046089, 0.1577602683, 0.1369183882, 0.0179418399 ] + band: + - # 1 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ -0.10725031444698, 0.00000000000000 ] + - [ -0.27148950114521, 0.00747520071284 ] + - [ 0.63963088848544, 0.07487921681739 ] + - # atom 2 + - [ -0.10359592558973, 0.02775844460098 ] + - [ -0.26030418985824, 0.07748720045209 ] + - [ 0.63721663542538, -0.09322095567757 ] + - # 2 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ -0.39245913090475, 0.00000000000000 ] + - [ -0.51570082202463, 0.00504759037341 ] + - [ -0.28045421451213, -0.03671616195923 ] + - # atom 2 + - [ -0.37908669202380, 0.10157597298938 ] + - [ -0.49682269932754, 0.13834889503207 ] + - [ -0.28040101924826, 0.03712183050378 ] + - # 3 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ 0.57833625949193, 0.00000000000000 ] + - [ -0.40030142842663, 0.00481154434370 ] + - [ -0.07169912431631, -0.01102952367031 ] + - # atom 2 + - [ 0.55863034447125, -0.14968454966891 ] + - [ -0.38541645512910, 0.10825330885361 ] + - [ -0.07211074027314, 0.00790340299890 ] + - # 4 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ -0.42690544569289, 0.00000000000000 ] + - [ 0.54212861636465, 0.01087103121297 ] + - [ -0.12595901833022, -0.08868383006698 ] + - # atom 2 + - [ 0.41235868893170, -0.11049117769144 ] + - [ -0.52646927038642, 0.12981250453271 ] + - [ 0.14462002559807, 0.05306136955674 ] + - # 5 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ 0.20337642173954, 0.00000000000000 ] + - [ -0.03112225830955, 0.02164521029063 ] + - [ -0.59426976232223, -0.32255967224142 ] + - # atom 2 + - [ -0.19644639222632, 0.05263765215316 ] + - [ 0.02445958223789, -0.02896267928854 ] + - [ 0.65750460894001, 0.15776026827910 ] + - # 6 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ -0.52572820268231, 0.00000000000000 ] + - [ -0.45226257771671, -0.00045418337306 ] + - [ -0.12760941225430, -0.05276761222986 ] + - # atom 2 + - [ 0.50781407119471, -0.13606837028207 ] + - [ 0.43696933065151, -0.11661537438726 ] + - [ 0.13691838823208, 0.01794183988504 ] + +- q-position: [ 0.0000000, 0.3333333, 0.6666667 ] + dynamical_matrix: + - [ 0.0496882679, 0.0000000000, 0.2669430977, 0.0000000000, -0.6528951578, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.7071070439, 0.0000000000 ] + - [ 0.0592870067, 0.0785884010, -0.6496845095, 0.0000000000, -0.2611183814, 0.0059809320, 0.6983542914, 0.0280007925, -0.0296543542, -0.1031417964, -0.0000000000, -0.0000000000 ] + - [ -0.3096588838, -0.6260598967, -0.0815539647, -0.0000000000, -0.0569106404, -0.0476459834, -0.0729722317, 0.0786934832, -0.6359702788, -0.2898699107, 0.0000000000, -0.0000000000 ] + - [ -0.0000000000, -0.0496883048, 0.0000000000, -0.2669432961, -0.0000000000, 0.6528956430, 0.0000000000, -0.0000000000, -0.0000000000, 0.0000000000, -0.0000000000, 0.7071065184 ] + - [ 0.0785884594, -0.0592870507, -0.0000000000, 0.6496849923, 0.0059809364, 0.2611185754, -0.0280007717, 0.6983537724, 0.1031417198, -0.0296543322, -0.0000000000, 0.0000000000 ] + - [ -0.6260603619, 0.3096591139, -0.0000000000, 0.0815540253, -0.0476460188, 0.0569106827, -0.0786934247, -0.0729721775, 0.2898696953, -0.6359698062, -0.0000000000, 0.0000000000 ] + band: + - # 1 + frequency: 789.2843623064 + eigenvector: + - # atom 1 + - [ 0.04968826790314, 0.00000000000000 ] + - [ 0.05928700666028, 0.07858840097672 ] + - [ -0.30965888376866, -0.62605989668060 ] + - # atom 2 + - [ -0.00000000000000, -0.04968830482923 ] + - [ 0.07858845938008, -0.05928705071972 ] + - [ -0.62606036194018, 0.30965911389323 ] + - # 2 + frequency: 789.2843623064 + eigenvector: + - # atom 1 + - [ 0.26694309767546, 0.00000000000000 ] + - [ -0.64968450948217, 0.00000000000000 ] + - [ -0.08155396474084, -0.00000000000000 ] + - # atom 2 + - [ 0.00000000000000, -0.26694329605558 ] + - [ -0.00000000000000, 0.64968499229850 ] + - [ -0.00000000000000, 0.08155402534808 ] + - # 3 + frequency: 789.2843623064 + eigenvector: + - # atom 1 + - [ -0.65289515778479, 0.00000000000000 ] + - [ -0.26111838136655, 0.00598093196932 ] + - [ -0.05691064041122, -0.04764598343051 ] + - # atom 2 + - [ -0.00000000000000, 0.65289564298713 ] + - [ 0.00598093641408, 0.26111857541800 ] + - [ -0.04764601883887, 0.05691068270466 ] + - # 4 + frequency: 1018.9617302127 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.69835429138503, 0.02800079252140 ] + - [ -0.07297223169210, 0.07869348322165 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.02800077171248, 0.69835377239989 ] + - [ -0.07869342474023, -0.07297217746246 ] + - # 5 + frequency: 1018.9617302127 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.02965435423245, -0.10314179644905 ] + - [ -0.63597027881491, -0.28986991072169 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.10314171979876, -0.02965433219468 ] + - [ 0.28986969530356, -0.63596980619073 ] + - # 6 + frequency: 1018.9617302127 + eigenvector: + - # atom 1 + - [ 0.70710704393140, 0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ -0.00000000000000, 0.70710651844160 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + +- q-position: [ 0.0000000, 0.3333333, 0.8333333 ] + dynamical_matrix: + - [ 0.2595025578, 0.0000000000, -0.6238017211, 0.0000000000, -0.2086376031, 0.0000000000, -0.1232051776, 0.0000000000, -0.6962553758, 0.0000000000, 0.0070086815, 0.0000000000 ] + - [ -0.6494088765, -0.0341079519, -0.2142057256, -0.0302962343, -0.1672822334, 0.0481588273, -0.6570672521, -0.1806316009, 0.1166409934, 0.0333714278, 0.0367874077, 0.1398676155 ] + - [ -0.0396076016, 0.0905220047, 0.0264924329, 0.2517288686, -0.1284730016, -0.6400486187, 0.1376682333, -0.0387682671, -0.0193267319, 0.0116765276, 0.5001080698, 0.4784628716 ] + - [ -0.0671642292, -0.2506603157, 0.1614518258, 0.6025464168, 0.0539994053, 0.2015285241, -0.0318878346, -0.1190070187, -0.1802040846, -0.6725307993, 0.0018139796, 0.0067698639 ] + - [ 0.1351336838, 0.6361088295, 0.0261766160, 0.2147481647, 0.0898137164, 0.1491178632, 0.0044152079, -0.6814288737, -0.0020454127, 0.1213036639, -0.1255804137, 0.0717342832 ] + - [ 0.0976887801, 0.0148291920, 0.2362947570, -0.0907419842, -0.5849884487, 0.2897522702, 0.0730784039, 0.1229432905, -0.0162807798, -0.0156460759, -0.3327220279, 0.6069023786 ] + band: + - # 1 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ 0.25950255780328, 0.00000000000000 ] + - [ -0.64940887650105, -0.03410795193893 ] + - [ -0.03960760156851, 0.09052200472271 ] + - # atom 2 + - [ -0.06716422916875, -0.25066031571002 ] + - [ 0.13513368384941, 0.63610882954873 ] + - [ 0.09768878012482, 0.01482919195959 ] + - # 2 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ -0.62380172111822, 0.00000000000000 ] + - [ -0.21420572557735, -0.03029623426107 ] + - [ 0.02649243285232, 0.25172886855164 ] + - # atom 2 + - [ 0.16145182578433, 0.60254641680442 ] + - [ 0.02617661596376, 0.21474816469138 ] + - [ 0.23629475698515, -0.09074198419398 ] + - # 3 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ -0.20863760311794, 0.00000000000000 ] + - [ -0.16728223341369, 0.04815882734329 ] + - [ -0.12847300162961, -0.64004861874847 ] + - # atom 2 + - [ 0.05399940527621, 0.20152852407016 ] + - [ 0.08981371638201, 0.14911786323626 ] + - [ -0.58498844869531, 0.28975227024335 ] + - # 4 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ -0.12320517758712, 0.00000000000000 ] + - [ -0.65706725210540, -0.18063160085275 ] + - [ 0.13766823329258, -0.03876826705638 ] + - # atom 2 + - [ -0.03188783456586, -0.11900701874364 ] + - [ 0.00441520790968, -0.68142887366183 ] + - [ 0.07307840391755, 0.12294329045420 ] + - # 5 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ -0.69625537584173, 0.00000000000000 ] + - [ 0.11664099340968, 0.03337142782925 ] + - [ -0.01932673188224, 0.01167652756518 ] + - # atom 2 + - [ -0.18020408456237, -0.67253079932103 ] + - [ -0.00204541270641, 0.12130366394919 ] + - [ -0.01628077977771, -0.01564607593457 ] + - # 6 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ 0.00700868146761, 0.00000000000000 ] + - [ 0.03678740771354, 0.13986761550654 ] + - [ 0.50010806977813, 0.47846287158128 ] + - # atom 2 + - [ 0.00181397957083, 0.00676986392227 ] + - [ -0.12558041368024, 0.07173428322393 ] + - [ -0.33272202788137, 0.60690237856236 ] + +- q-position: [ 0.0000000, 0.5000000, 0.0000000 ] + dynamical_matrix: + - [ 0.1506821933, -0.0000000000, 0.3294312569, 0.0000000000, -0.6072641417, 0.0000000000, 0.1341883160, 0.0000000000, 0.6942576479, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.5251798743, -0.0104369082, -0.3489815112, 0.0106938870, -0.3196313760, 0.0032115257, 0.6776310025, 0.0365567581, -0.1309746654, -0.0070658059, -0.0531233569, -0.1394762851 ] + - [ 0.4235898077, 0.1481335082, -0.4965226591, -0.1517816057, -0.1642491883, -0.0455823443, -0.1170925311, 0.0881070299, 0.0226320151, -0.0170296057, -0.6039220887, -0.3361585511 ] + - [ 0.1065484403, -0.1065484403, 0.2329431622, -0.2329431622, -0.4294007521, 0.4294007521, -0.0948854330, 0.0948854330, -0.4909141083, 0.4909141083, -0.0000000000, 0.0000000000 ] + - [ -0.3787383997, 0.3639783771, -0.2392055619, 0.2543290076, -0.2237427050, 0.2282844899, -0.5050068209, 0.4533077770, 0.0976093171, -0.0876167622, 0.1361884623, 0.0610607184 ] + - [ 0.4042695838, -0.1947770897, -0.4584205122, 0.2437688272, -0.1483733547, 0.0839101613, 0.0204958368, -0.1450979472, -0.0039615002, 0.0280449906, 0.6647371482, -0.1893373428 ] + band: + - # 1 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ 0.15068219333603, -0.00000000000000 ] + - [ -0.52517987427143, -0.01043690821141 ] + - [ 0.42358980768829, 0.14813350820315 ] + - # atom 2 + - [ 0.10654844030296, -0.10654844030296 ] + - [ -0.37873839974154, 0.36397837711523 ] + - [ 0.40426958384671, -0.19477708966125 ] + - # 2 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ 0.32943125686991, 0.00000000000000 ] + - [ -0.34898151122090, 0.01069388702636 ] + - [ -0.49652265909924, -0.15178160565651 ] + - # atom 2 + - [ 0.23294316222392, -0.23294316222392 ] + - [ -0.23920556194281, 0.25432900762951 ] + - [ -0.45842051221962, 0.24376882722172 ] + - # 3 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ -0.60726414172076, 0.00000000000000 ] + - [ -0.31963137600553, 0.00321152574142 ] + - [ -0.16424918828825, -0.04558234431578 ] + - # atom 2 + - [ -0.42940075213776, 0.42940075213776 ] + - [ -0.22374270496150, 0.22828448990855 ] + - [ -0.14837335474325, 0.08391016125405 ] + - # 4 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ 0.13418831601422, 0.00000000000000 ] + - [ 0.67763100246591, 0.03655675810160 ] + - [ -0.11709253111411, 0.08810702994318 ] + - # atom 2 + - [ -0.09488543295237, 0.09488543295237 ] + - [ -0.50500682088856, 0.45330777699509 ] + - [ 0.02049583681827, -0.14509794720499 ] + - # 5 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ 0.69425764787575, 0.00000000000000 ] + - [ -0.13097466535392, -0.00706580593473 ] + - [ 0.02263201509716, -0.01702960567055 ] + - # atom 2 + - [ -0.49091410829094, 0.49091410829094 ] + - [ 0.09760931705697, -0.08761676218798 ] + - [ -0.00396150022454, 0.02804499057681 ] + - # 6 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.05312335693841, -0.13947628505364 ] + - [ -0.60392208865987, -0.33615855109252 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.13618846230212, 0.06106071835681 ] + - [ 0.66473714822976, -0.18933734281488 ] + +- q-position: [ 0.0000000, 0.5000000, 0.1666667 ] + dynamical_matrix: + - [ 0.0281941368, 0.0000000000, -0.7063556115, 0.0000000000, -0.0163286948, 0.0000000000, 0.2703430583, 0.0000000000, -0.6528741663, 0.0000000000, -0.0258876096, 0.0000000000 ] + - [ 0.6933371170, 0.0587652408, 0.0293009336, 0.0046572622, -0.0703569596, -0.0999986875, -0.6433265095, -0.1118945200, -0.2651497342, -0.0457212719, -0.0312676399, -0.0154386386 ] + - [ -0.1136833703, 0.0459484062, 0.0097024264, 0.0093361527, -0.6160056247, -0.3245310313, 0.0200858054, -0.0110464623, 0.0361790867, -0.0071968721, -0.7026656123, 0.0661442861 ] + - [ 0.0244168492, -0.0140970745, -0.6117221661, 0.3531779573, -0.0141410706, 0.0081643509, -0.2341238558, 0.1351714712, 0.5654053709, -0.3264369431, 0.0224193179, -0.0129437992 ] + - [ 0.6298304474, -0.2957764940, 0.0277039958, -0.0106171640, -0.1109303057, -0.0514229460, 0.6130840971, -0.2247596614, 0.2524869332, -0.0929790442, 0.0347978748, -0.0022635657 ] + - [ -0.0754785160, 0.0966342136, 0.0130706297, 0.0032341335, -0.6957423340, 0.0269507064, -0.0118715815, 0.0196094113, -0.0277335603, 0.0243222070, 0.5754538807, -0.4086152629 ] + band: + - # 1 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ 0.02819413680430, 0.00000000000000 ] + - [ 0.69333711704508, 0.05876524082728 ] + - [ -0.11368337033036, 0.04594840615311 ] + - # atom 2 + - [ 0.02441684918661, -0.01409707445064 ] + - [ 0.62983044739688, -0.29577649401229 ] + - [ -0.07547851600227, 0.09663421361907 ] + - # 2 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ -0.70635561146258, 0.00000000000000 ] + - [ 0.02930093357435, 0.00465726220353 ] + - [ 0.00970242644418, 0.00933615266286 ] + - # atom 2 + - [ -0.61172216609831, 0.35317795726569 ] + - [ 0.02770399581845, -0.01061716396222 ] + - [ 0.01307062971853, 0.00323413354521 ] + - # 3 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ -0.01632869483059, 0.00000000000000 ] + - [ -0.07035695956029, -0.09999868753984 ] + - [ -0.61600562466724, -0.32453103134352 ] + - # atom 2 + - [ -0.01414107060131, 0.00816435091829 ] + - [ -0.11093030567796, -0.05142294603808 ] + - [ -0.69574233402328, 0.02695070643689 ] + - # 4 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ 0.27034305834512, 0.00000000000000 ] + - [ -0.64332650949096, -0.11189452002307 ] + - [ 0.02008580543744, -0.01104646232193 ] + - # atom 2 + - [ -0.23412385581038, 0.13517147117567 ] + - [ 0.61308409710849, -0.22475966142538 ] + - [ -0.01187158150972, 0.01960941129782 ] + - # 5 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ -0.65287416628804, 0.00000000000000 ] + - [ -0.26514973416944, -0.04572127194989 ] + - [ 0.03617908674079, -0.00719687208205 ] + - # atom 2 + - [ 0.56540537088697, -0.32643694308246 ] + - [ 0.25248693324020, -0.09297904418900 ] + - [ -0.02773356026285, 0.02432220698552 ] + - # 6 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ -0.02588760955768, 0.00000000000000 ] + - [ -0.03126763987628, -0.01543863863882 ] + - [ -0.70266561233246, 0.06614428607750 ] + - # atom 2 + - [ 0.02241931790096, -0.01294379922515 ] + - [ 0.03479787483825, -0.00226356570585 ] + - [ 0.57545388070246, -0.40861526290347 ] + +- q-position: [ 0.0000000, 0.5000000, 0.3333333 ] + dynamical_matrix: + - [ -0.1072503144, 0.0000000000, -0.3924591309, 0.0000000000, 0.5783362595, 0.0000000000, -0.4269054457, 0.0000000000, 0.2033764217, 0.0000000000, -0.5257282027, 0.0000000000 ] + - [ -0.2714895011, 0.0074752007, -0.5157008220, 0.0050475904, -0.4003014284, 0.0048115443, 0.5421286164, 0.0108710312, -0.0311222583, 0.0216452103, -0.4522625777, -0.0004541834 ] + - [ 0.6396308885, 0.0748792168, -0.2804542145, -0.0367161620, -0.0716991243, -0.0110295237, -0.1259590183, -0.0886838301, -0.5942697623, -0.3225596722, -0.1276094123, -0.0527676122 ] + - [ -0.1035959256, 0.0277584446, -0.3790866920, 0.1015759730, 0.5586303445, -0.1496845497, 0.4123586889, -0.1104911777, -0.1964463922, 0.0526376522, 0.5078140712, -0.1360683703 ] + - [ -0.2603041899, 0.0774872005, -0.4968226993, 0.1383488950, -0.3854164551, 0.1082533089, -0.5264692704, 0.1298125045, 0.0244595822, -0.0289626793, 0.4369693307, -0.1166153744 ] + - [ 0.6372166354, -0.0932209557, -0.2804010192, 0.0371218305, -0.0721107403, 0.0079034030, 0.1446200256, 0.0530613696, 0.6575046089, 0.1577602683, 0.1369183882, 0.0179418399 ] + band: + - # 1 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ -0.10725031444698, 0.00000000000000 ] + - [ -0.27148950114521, 0.00747520071284 ] + - [ 0.63963088848544, 0.07487921681739 ] + - # atom 2 + - [ -0.10359592558973, 0.02775844460098 ] + - [ -0.26030418985824, 0.07748720045209 ] + - [ 0.63721663542538, -0.09322095567757 ] + - # 2 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ -0.39245913090475, 0.00000000000000 ] + - [ -0.51570082202463, 0.00504759037341 ] + - [ -0.28045421451213, -0.03671616195923 ] + - # atom 2 + - [ -0.37908669202380, 0.10157597298938 ] + - [ -0.49682269932754, 0.13834889503207 ] + - [ -0.28040101924826, 0.03712183050378 ] + - # 3 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ 0.57833625949193, 0.00000000000000 ] + - [ -0.40030142842663, 0.00481154434370 ] + - [ -0.07169912431631, -0.01102952367031 ] + - # atom 2 + - [ 0.55863034447125, -0.14968454966891 ] + - [ -0.38541645512910, 0.10825330885361 ] + - [ -0.07211074027314, 0.00790340299890 ] + - # 4 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ -0.42690544569289, 0.00000000000000 ] + - [ 0.54212861636465, 0.01087103121297 ] + - [ -0.12595901833022, -0.08868383006698 ] + - # atom 2 + - [ 0.41235868893170, -0.11049117769144 ] + - [ -0.52646927038642, 0.12981250453271 ] + - [ 0.14462002559807, 0.05306136955674 ] + - # 5 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ 0.20337642173954, 0.00000000000000 ] + - [ -0.03112225830955, 0.02164521029063 ] + - [ -0.59426976232223, -0.32255967224142 ] + - # atom 2 + - [ -0.19644639222632, 0.05263765215316 ] + - [ 0.02445958223789, -0.02896267928854 ] + - [ 0.65750460894001, 0.15776026827910 ] + - # 6 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ -0.52572820268231, 0.00000000000000 ] + - [ -0.45226257771671, -0.00045418337306 ] + - [ -0.12760941225430, -0.05276761222986 ] + - # atom 2 + - [ 0.50781407119471, -0.13606837028207 ] + - [ 0.43696933065151, -0.11661537438726 ] + - [ 0.13691838823208, 0.01794183988504 ] + +- q-position: [ 0.0000000, 0.5000000, 0.5000000 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 1.0000000000, 0.0000000000 ] + - [ 0.0000000001, 0.0000000000, 0.0000000002, 0.0000000000, -0.0000000003, 0.0000000000, 0.9891146345, 0.0000000000, -0.1471470005, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.0000000001, 0.0000000000, -0.0000000005, 0.0000000000, 0.0000000002, 0.0000000000, -0.1471470005, 0.0000000000, -0.9891146345, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.2355711279, 0.0000000000, -0.9691586550, 0.0000000000, -0.0723722673, 0.0000000000, 0.0000000002, 0.0000000000, 0.0000000004, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.1191211467, 0.0000000000, 0.1027004399, 0.0000000000, -0.9875539338, 0.0000000000, -0.0000000004, 0.0000000000, -0.0000000002, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.9645291059, 0.0000000000, 0.2240181265, 0.0000000000, 0.1396405487, 0.0000000000, -0.0000000001, 0.0000000000, 0.0000000001, 0.0000000000, 0.0000000000, 0.0000000000 ] + band: + - # 1 + frequency: 911.3869934275 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000008413, 0.00000000000000 ] + - [ 0.00000000013538, 0.00000000000000 ] + - # atom 2 + - [ 0.23557112788278, 0.00000000000000 ] + - [ 0.11912114666554, 0.00000000000000 ] + - [ 0.96452910589838, 0.00000000000000 ] + - # 2 + frequency: 911.3869934275 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000019242, 0.00000000000000 ] + - [ -0.00000000046106, 0.00000000000000 ] + - # atom 2 + - [ -0.96915865503560, 0.00000000000000 ] + - [ 0.10270043985877, 0.00000000000000 ] + - [ 0.22401812654872, 0.00000000000000 ] + - # 3 + frequency: 911.3869934275 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000033919, 0.00000000000000 ] + - [ 0.00000000024163, 0.00000000000000 ] + - # atom 2 + - [ -0.07237226732400, 0.00000000000000 ] + - [ -0.98755393375243, 0.00000000000000 ] + - [ 0.13964054874026, 0.00000000000000 ] + - # 4 + frequency: 911.3871627529 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.98911463453530, 0.00000000000000 ] + - [ -0.14714700047263, 0.00000000000000 ] + - # atom 2 + - [ 0.00000000020845, 0.00000000000000 ] + - [ -0.00000000040048, 0.00000000000000 ] + - [ -0.00000000006707, 0.00000000000000 ] + - # 5 + frequency: 911.3871627529 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.14714700047263, 0.00000000000000 ] + - [ -0.98911463453530, 0.00000000000000 ] + - # atom 2 + - [ 0.00000000043531, 0.00000000000000 ] + - [ -0.00000000021324, 0.00000000000000 ] + - [ 0.00000000007168, 0.00000000000000 ] + - # 6 + frequency: 911.3871627529 + eigenvector: + - # atom 1 + - [ 1.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + +- q-position: [ 0.0000000, 0.5000000, 0.6666667 ] + dynamical_matrix: + - [ -0.5737832601, 0.0000000000, 0.4132377038, 0.0000000000, 0.0026455538, 0.0000000000, -0.0240837856, 0.0000000000, 0.7062405794, 0.0000000000, -0.0253887139, 0.0000000000 ] + - [ 0.4091338671, -0.0278565664, 0.5685844186, -0.0384785959, -0.0780008660, -0.0313071937, -0.6987668335, 0.0026704470, -0.0200044910, 0.0000716541, 0.1063845677, -0.0005399812 ] + - [ 0.0509821196, -0.0025909072, 0.0666156656, -0.0052667069, 0.6518794096, 0.2607327929, -0.1055371955, -0.0001557309, -0.0287128998, -0.0000106131, -0.6985970192, -0.0001474980 ] + - [ 0.5542324815, 0.1485061458, -0.3991572672, -0.1069538674, -0.0025554107, -0.0006847202, 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-0.00526670686640 ] + - # atom 2 + - [ -0.39915726715362, -0.10695386738705 ] + - [ -0.55916978339104, -0.10999308845020 ] + - [ -0.06570896471896, -0.01215416381193 ] + - # 3 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ 0.00264555384998, 0.00000000000000 ] + - [ -0.07800086596961, -0.03130719365554 ] + - [ 0.65187940962808, 0.26073279291984 ] + - # atom 2 + - [ -0.00255541068759, -0.00068472023007 ] + - [ 0.06724020291603, 0.05042857402421 ] + - [ -0.56218496268548, -0.42056765731074 ] + - # 4 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ -0.02408378564152, 0.00000000000000 ] + - [ -0.69876683354521, 0.00267044703868 ] + - [ -0.10553719554861, -0.00015573091930 ] + - # atom 2 + - [ -0.02326313325783, -0.00623333776987 ] + - [ -0.67564759151708, -0.17827457835978 ] + - [ -0.10190072095865, -0.02746544028056 ] + - # 5 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ 0.70624057944528, 0.00000000000000 ] + - [ -0.02000449095426, 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2 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ 0.41323770382209, 0.00000000000000 ] + - [ 0.56858441863202, -0.03847859594485 ] + - [ 0.06661566560682, -0.00526670686640 ] + - # atom 2 + - [ -0.39915726715362, -0.10695386738705 ] + - [ -0.55916978339104, -0.10999308845020 ] + - [ -0.06570896471896, -0.01215416381193 ] + - # 3 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ 0.00264555384998, 0.00000000000000 ] + - [ -0.07800086596961, -0.03130719365554 ] + - [ 0.65187940962808, 0.26073279291984 ] + - # atom 2 + - [ -0.00255541068759, -0.00068472023007 ] + - [ 0.06724020291603, 0.05042857402421 ] + - [ -0.56218496268548, -0.42056765731074 ] + - # 4 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ -0.02408378564152, 0.00000000000000 ] + - [ -0.69876683354521, 0.00267044703868 ] + - [ -0.10553719554861, -0.00015573091930 ] + - # atom 2 + - [ -0.02326313325783, -0.00623333776987 ] + - [ -0.67564759151708, -0.17827457835978 ] + - [ -0.10190072095865, -0.02746544028056 ] + - # 5 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ 0.70624057944528, 0.00000000000000 ] + - [ -0.02000449095426, 0.00007165411672 ] + - [ -0.02871289983454, -0.00001061306306 ] + - # atom 2 + - [ 0.68217550829727, 0.18278837654493 ] + - [ -0.01934138553090, -0.00510832688837 ] + - [ -0.02773176402598, -0.00744169121869 ] + - # 6 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ -0.02538871385813, 0.00000000000000 ] + - [ 0.10638456774751, -0.00053998123767 ] + - [ -0.69859701917185, -0.00014749804764 ] + - # atom 2 + - [ -0.02452359618699, -0.00657107779383 ] + - [ 0.10289928246409, 0.02701275034027 ] + - [ -0.67475422623569, -0.18095255111161 ] + +- q-position: [ 0.0000000, 0.6666667, 0.6666667 ] + dynamical_matrix: + - [ 0.3186032262, 0.0000000000, 0.2524135861, 0.0000000000, -0.5786010543, 0.0000000000, 0.0000000000, 0.0000000000, 0.7071069126, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ -0.6175921842, 0.0000000000, -0.0095111266, 0.0000000000, -0.3442226703, 0.0000000000, 0.7064606086, 0.0000000000, -0.0000000000, 0.0000000000, 0.0302257230, 0.0000000000 ] + - [ 0.1306586871, 0.0000000000, -0.6604519167, 0.0000000000, -0.2161744376, 0.0000000000, -0.0302257230, 0.0000000000, 0.0000000000, 0.0000000000, 0.7064606086, 0.0000000000 ] + - [ -0.3186033446, 0.0000000000, -0.2524136799, 0.0000000000, 0.5786012693, 0.0000000000, 0.0000000000, 0.0000000000, 0.7071066498, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ 0.6175924137, 0.0000000000, 0.0095111301, 0.0000000000, 0.3442227982, 0.0000000000, 0.7064603461, 0.0000000000, 0.0000000000, 0.0000000000, 0.0302257118, 0.0000000000 ] + - [ -0.1306587356, 0.0000000000, 0.6604521621, 0.0000000000, 0.2161745179, 0.0000000000, -0.0302257118, 0.0000000000, 0.0000000000, 0.0000000000, 0.7064603461, 0.0000000000 ] + band: + - # 1 + frequency: 644.4479832027 + eigenvector: + - # atom 1 + - [ 0.31860322620826, 0.00000000000000 ] + - [ -0.61759218417590, 0.00000000000000 ] + - [ 0.13065868706606, 0.00000000000000 ] + - # atom 2 + - [ -0.31860334459404, 0.00000000000000 ] + - [ 0.61759241365924, 0.00000000000000 ] + - [ -0.13065873561589, 0.00000000000000 ] + - # 2 + frequency: 644.4479832027 + eigenvector: + - # atom 1 + - [ 0.25241358609809, 0.00000000000000 ] + - [ -0.00951112657104, 0.00000000000000 ] + - [ -0.66045191667202, 0.00000000000000 ] + - # atom 2 + - [ -0.25241367988929, 0.00000000000000 ] + - [ 0.00951113010516, 0.00000000000000 ] + - [ 0.66045216208107, 0.00000000000000 ] + - # 3 + frequency: 644.4479832027 + eigenvector: + - # atom 1 + - [ -0.57860105428014, 0.00000000000000 ] + - [ -0.34422267026953, 0.00000000000000 ] + - [ -0.21617443759548, 0.00000000000000 ] + - # atom 2 + - [ 0.57860126927525, 0.00000000000000 ] + - [ 0.34422279817492, 0.00000000000000 ] + - [ 0.21617451792103, 0.00000000000000 ] + - # 4 + frequency: 1116.2166497439 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.70646060856596, 0.00000000000000 ] + - [ -0.03022572304037, 0.00000000000000 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.70646034606121, 0.00000000000000 ] + - [ -0.03022571180917, 0.00000000000000 ] + - # 5 + frequency: 1116.2166497439 + eigenvector: + - # atom 1 + - [ 0.70710691255898, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.70710664981409, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 1116.2166497439 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.03022572304037, 0.00000000000000 ] + - [ 0.70646060856596, 0.00000000000000 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.03022571180917, 0.00000000000000 ] + - [ 0.70646034606121, 0.00000000000000 ] + +- q-position: [ 0.0000000, 0.6666667, 0.8333333 ] + dynamical_matrix: + - [ 0.0257352357, 0.0000000000, 0.0279357099, 0.0000000000, 0.7060857974, 0.0000000000, 0.0044058584, 0.0000000000, -0.0013856226, 0.0000000000, -0.7070917967, 0.0000000000 ] + - [ 0.7026113037, 0.0214010478, -0.0688529371, 0.0247323970, -0.0228844879, -0.0017585371, 0.0722298087, 0.0256709590, -0.6977943206, -0.0848744574, 0.0018174640, 0.0003262753 ] + - [ 0.0657265806, -0.0299487043, 0.4855455198, -0.5080478181, -0.0216057990, 0.0211920612, -0.7027957815, 0.0135157318, -0.0744747080, 0.0181975534, -0.0042331489, 0.0000485559 ] + - [ -0.0256691686, -0.0018429634, -0.0278639937, -0.0020005447, -0.7042731438, -0.0505645367, 0.0043945453, 0.0003155142, -0.0013820647, -0.0000992278, -0.7052761642, -0.0506365504 ] + - [ -0.6992749881, -0.0716618270, 0.0704473265, -0.0197381765, 0.0226998060, 0.0033928370, 0.0702059815, 0.0307775935, -0.6899244970, -0.1346272570, 0.0017894319, 0.0004555905 ] + - [ -0.0677025485, 0.0251649787, -0.5206815851, 0.4719724586, 0.0230679484, -0.0195904129, -0.7019590743, -0.0368478755, -0.0755866465, 0.0128175131, -0.0042257565, -0.0002547148 ] + band: + - # 1 + frequency: 530.3005566346 + eigenvector: + - # atom 1 + - [ 0.02573523574427, 0.00000000000000 ] + - [ 0.70261130368272, 0.02140104776861 ] + - [ 0.06572658062608, -0.02994870429611 ] + - # atom 2 + - [ -0.02566916860417, -0.00184296338728 ] + - [ -0.69927498814343, -0.07166182699778 ] + - [ -0.06770254847068, 0.02516497866288 ] + - # 2 + frequency: 530.3005566346 + eigenvector: + - # atom 1 + - [ 0.02793570985630, 0.00000000000000 ] + - [ -0.06885293712366, 0.02473239698191 ] + - [ 0.48554551979519, -0.50804781809153 ] + - # atom 2 + - [ -0.02786399368959, -0.00200054473852 ] + - [ 0.07044732646138, -0.01973817651939 ] + - [ -0.52068158510404, 0.47197245855574 ] + - # 3 + frequency: 530.3005566346 + eigenvector: + - # atom 1 + - [ 0.70608579741626, 0.00000000000000 ] + - [ -0.02288448786500, -0.00175853710722 ] + - [ -0.02160579899203, 0.02119206116223 ] + - # atom 2 + - [ -0.70427314375489, -0.05056453672489 ] + - [ 0.02269980596751, 0.00339283695092 ] + - [ 0.02306794839093, -0.01959041290928 ] + - # 4 + frequency: 1174.7485398384 + eigenvector: + - # atom 1 + - [ 0.00440585843811, 0.00000000000000 ] + - [ 0.07222980866764, 0.02567095903196 ] + - [ -0.70279578146893, 0.01351573180304 ] + - # atom 2 + - [ 0.00439454531073, 0.00031551415772 ] + - [ 0.07020598149115, 0.03077759346660 ] + - [ -0.70195907427236, -0.03684787550501 ] + - # 5 + frequency: 1174.7485398384 + eigenvector: + - # atom 1 + - [ -0.00138562261970, 0.00000000000000 ] + - [ -0.69779432061957, -0.08487445743732 ] + - [ -0.07447470797804, 0.01819755341772 ] + - # atom 2 + - [ -0.00138206469213, -0.00009922778044 ] + - [ -0.68992449695835, -0.13462725700180 ] + - [ -0.07558664653666, 0.01281751310739 ] + - # 6 + frequency: 1174.7485398384 + eigenvector: + - # atom 1 + - [ -0.70709179666040, 0.00000000000000 ] + - [ 0.00181746403030, 0.00032627528790 ] + - [ -0.00423314893231, 0.00004855587285 ] + - # atom 2 + - [ -0.70527616420706, -0.05063655035332 ] + - [ 0.00178943188254, 0.00045559048193 ] + - [ -0.00422575648242, -0.00025471481943 ] + +- q-position: [ 0.0000000, 0.8333333, 0.0000000 ] + dynamical_matrix: + - [ 0.5909518208, 0.0000000000, 0.3064336832, 0.0000000000, -0.2384832075, 0.0000000000, 0.0854499035, 0.0000000000, -0.0215174945, 0.0000000000, 0.7015949077, 0.0000000000 ] + - [ -0.2690960556, -0.0001250174, 0.0101823412, 0.0070508759, -0.6537256576, 0.0087500776, 0.6653102346, -0.0589506062, 0.0583849916, -0.2102353358, -0.0792400230, 0.0007320263 ] + - [ 0.0408785502, 0.2769333564, -0.0997362075, -0.6292833930, -0.0268584099, -0.1223539260, -0.1826999517, -0.1149185033, 0.5302827891, -0.4131943374, 0.0385151744, 0.0013239380 ] + - [ 0.0113665632, -0.5908426183, 0.0058940470, -0.3063770571, -0.0045870651, 0.2384391381, -0.0016435711, 0.0854340780, 0.0004138745, -0.0215135094, -0.0134947035, 0.7014649703 ] + - [ -0.0053008771, 0.2690439245, 0.0072454235, -0.0100448407, -0.0038255153, 0.6537731571, 0.0461428960, 0.6663208923, 0.2090734038, 0.0624179130, 0.0007922375, -0.0792394276 ] + - [ 0.2776684532, -0.0355443683, -0.6310854666, 0.0876139318, -0.1228479197, 0.0245000507, 0.1184113301, -0.1804557355, 0.4029181819, 0.5381320927, -0.0020645061, 0.0384825763 ] + band: + - # 1 + frequency: 286.1990244817 + eigenvector: + - # atom 1 + - [ 0.59095182075631, 0.00000000000000 ] + - [ -0.26909605558036, -0.00012501744513 ] + - [ 0.04087855020195, 0.27693335635652 ] + - # atom 2 + - [ 0.01136656321162, -0.59084261834769 ] + - [ -0.00530087707719, 0.26904392450126 ] + - [ 0.27766845322918, -0.03554436825030 ] + - # 2 + frequency: 286.1990244817 + eigenvector: + - # atom 1 + - [ 0.30643368320899, 0.00000000000000 ] + - [ 0.01018234121594, 0.00705087588067 ] + - [ -0.09973620748971, -0.62928339301955 ] + - # atom 2 + - [ 0.00589404704076, -0.30637705711002 ] + - [ 0.00724542347052, -0.01004484072989 ] + - [ -0.63108546656817, 0.08761393178593 ] + - # 3 + frequency: 286.1990244817 + eigenvector: + - # atom 1 + - [ -0.23848320754876, 0.00000000000000 ] + - [ -0.65372565759872, 0.00875007762847 ] + - [ -0.02685840988337, -0.12235392603992 ] + - # atom 2 + - [ -0.00458706506741, 0.23843913806667 ] + - [ -0.00382551530260, 0.65377315706162 ] + - [ -0.12284791972946, 0.02450005072680 ] + - # 4 + frequency: 1256.7191136468 + eigenvector: + - # atom 1 + - [ 0.08544990352285, 0.00000000000000 ] + - [ 0.66531023463942, -0.05895060617044 ] + - [ -0.18269995171972, -0.11491850330889 ] + - # atom 2 + - [ -0.00164357109212, 0.08543407795587 ] + - [ 0.04614289603158, 0.66632089231046 ] + - [ 0.11841133005770, -0.18045573549003 ] + - # 5 + frequency: 1256.7191136468 + eigenvector: + - # atom 1 + - [ -0.02151749451727, 0.00000000000000 ] + - [ 0.05838499162815, -0.21023533579585 ] + - [ 0.53028278906542, -0.41319433738026 ] + - # atom 2 + - [ 0.00041387445164, -0.02151350941563 ] + - [ 0.20907340378951, 0.06241791303185 ] + - [ 0.40291818186435, 0.53813209274980 ] + - # 6 + frequency: 1256.7191136468 + eigenvector: + - # atom 1 + - [ 0.70159490767441, 0.00000000000000 ] + - [ -0.07924002300662, 0.00073202630027 ] + - [ 0.03851517443872, 0.00132393796111 ] + - # atom 2 + - [ -0.01349470345894, 0.70146497028717 ] + - [ 0.00079223751413, -0.07923942755802 ] + - [ -0.00206450609094, 0.03848257626694 ] + +- q-position: [ 0.0000000, 0.8333333, 0.1666667 ] + dynamical_matrix: + - [ 0.1707513841, 0.0000000000, 0.6801179415, 0.0000000000, 0.0910133317, 0.0000000000, 0.0829341747, 0.0000000000, 0.6973119597, 0.0000000000, 0.0829341747, 0.0000000000 ] + - [ -0.6830630974, -0.0003805524, 0.1773611657, -0.0007776485, -0.0438676567, 0.0065251160, 0.6112336405, -0.1028387606, -0.0912918022, 0.0460628533, 0.1563493944, -0.2844584980 ] + - [ -0.0644972082, 0.0104216714, -0.0743527882, 0.0212964029, 0.6766223332, -0.1786944862, -0.3101133022, -0.1130018244, -0.0271715712, 0.0506150252, 0.5385723377, -0.3125701735 ] + - [ 0.0000000000, -0.1707514264, 0.0000000000, -0.6801181100, 0.0000000000, -0.0910133542, 0.0000000000, 0.0829341542, -0.0000000000, 0.6973117870, 0.0000000000, 0.0829341542 ] + - [ -0.0003805525, 0.6830632666, -0.0007776487, -0.1773612096, 0.0065251176, 0.0438676676, 0.1028387351, 0.6112334891, -0.0460628419, -0.0912917796, 0.2844584276, 0.1563493557 ] + - [ 0.0104216739, 0.0644972241, 0.0212964082, 0.0743528066, -0.1786945305, -0.6766225008, 0.1130017964, -0.3101132254, -0.0506150127, -0.0271715645, 0.3125700961, 0.5385722043 ] + band: + - # 1 + frequency: 455.6935390459 + eigenvector: + - # atom 1 + - [ 0.17075138414574, 0.00000000000000 ] + - [ -0.68306309740548, -0.00038055239376 ] + - [ -0.06449720817127, 0.01042167136322 ] + - # atom 2 + - [ 0.00000000000000, -0.17075142644398 ] + - [ -0.00038055248803, 0.68306326661270 ] + - [ 0.01042167394486, 0.06449722414841 ] + - # 2 + frequency: 455.6935390459 + eigenvector: + - # atom 1 + - [ 0.68011794154378, 0.00000000000000 ] + - [ 0.17736116570903, -0.00077764850145 ] + - [ -0.07435278820577, 0.02129640294249 ] + - # atom 2 + - [ 0.00000000000000, -0.68011811002144 ] + - [ -0.00077764869408, -0.17736120964464 ] + - [ 0.02129640821800, 0.07435280662431 ] + - # 3 + frequency: 455.6935390459 + eigenvector: + - # atom 1 + - [ 0.09101333167967, 0.00000000000000 ] + - [ -0.04386765671893, 0.00652511599194 ] + - [ 0.67662233317721, -0.17869448620072 ] + - # atom 2 + - [ 0.00000000000000, -0.09101335422533 ] + - [ 0.00652511760833, 0.04386766758576 ] + - [ -0.17869453046661, -0.67662250078894 ] + - # 4 + frequency: 1205.6517783719 + eigenvector: + - # atom 1 + - [ 0.08293417470491, 0.00000000000000 ] + - [ 0.61123364053843, -0.10283876059597 ] + - [ -0.31011330220262, -0.11300182438950 ] + - # atom 2 + - [ 0.00000000000000, 0.08293415416061 ] + - [ 0.10283873512094, 0.61123348912471 ] + - [ 0.11300179639688, -0.31011322538191 ] + - # 5 + frequency: 1205.6517783719 + eigenvector: + - # atom 1 + - [ 0.69731195973622, 0.00000000000000 ] + - [ -0.09129180223122, 0.04606285330698 ] + - [ -0.02717157119889, 0.05061502521140 ] + - # atom 2 + - [ -0.00000000000000, 0.69731178699933 ] + - [ -0.04606284189637, -0.09129177961657 ] + - [ -0.05061501267313, -0.02717156446800 ] + - # 6 + frequency: 1205.6517783719 + eigenvector: + - # atom 1 + - [ 0.08293417470491, 0.00000000000000 ] + - [ 0.15634939441915, -0.28445849804096 ] + - [ 0.53857233768743, -0.31257017349724 ] + - # atom 2 + - [ 0.00000000000000, 0.08293415416061 ] + - [ 0.28445842757540, 0.15634935568856 ] + - [ 0.31257009606791, 0.53857220427324 ] + +- q-position: [ 0.0000000, 0.8333333, 0.3333333 ] + dynamical_matrix: + - [ 0.2595025578, 0.0000000000, -0.6238017211, 0.0000000000, -0.2086376031, 0.0000000000, -0.1232051776, 0.0000000000, -0.6962553758, 0.0000000000, 0.0070086815, 0.0000000000 ] + - [ -0.6494088765, -0.0341079519, -0.2142057256, -0.0302962343, -0.1672822334, 0.0481588273, -0.6570672521, -0.1806316009, 0.1166409934, 0.0333714278, 0.0367874077, 0.1398676155 ] + - [ -0.0396076016, 0.0905220047, 0.0264924329, 0.2517288686, -0.1284730016, -0.6400486187, 0.1376682333, -0.0387682671, -0.0193267319, 0.0116765276, 0.5001080698, 0.4784628716 ] + - [ -0.0671642292, -0.2506603157, 0.1614518258, 0.6025464168, 0.0539994053, 0.2015285241, -0.0318878346, -0.1190070187, -0.1802040846, -0.6725307993, 0.0018139796, 0.0067698639 ] + - [ 0.1351336838, 0.6361088295, 0.0261766160, 0.2147481647, 0.0898137164, 0.1491178632, 0.0044152079, -0.6814288737, -0.0020454127, 0.1213036639, -0.1255804137, 0.0717342832 ] + - [ 0.0976887801, 0.0148291920, 0.2362947570, -0.0907419842, -0.5849884487, 0.2897522702, 0.0730784039, 0.1229432905, -0.0162807798, -0.0156460759, -0.3327220279, 0.6069023786 ] + band: + - # 1 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ 0.25950255780328, 0.00000000000000 ] + - [ -0.64940887650105, -0.03410795193893 ] + - [ -0.03960760156851, 0.09052200472271 ] + - # atom 2 + - [ -0.06716422916875, -0.25066031571002 ] + - [ 0.13513368384941, 0.63610882954873 ] + - [ 0.09768878012482, 0.01482919195959 ] + - # 2 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ -0.62380172111822, 0.00000000000000 ] + - [ -0.21420572557735, -0.03029623426107 ] + - [ 0.02649243285232, 0.25172886855164 ] + - # atom 2 + - [ 0.16145182578433, 0.60254641680442 ] + - [ 0.02617661596376, 0.21474816469138 ] + - [ 0.23629475698515, -0.09074198419398 ] + - # 3 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ -0.20863760311794, 0.00000000000000 ] + - [ -0.16728223341369, 0.04815882734329 ] + - [ -0.12847300162961, -0.64004861874847 ] + - # atom 2 + - [ 0.05399940527621, 0.20152852407016 ] + - [ 0.08981371638201, 0.14911786323626 ] + - [ -0.58498844869531, 0.28975227024335 ] + - # 4 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ -0.12320517758712, 0.00000000000000 ] + - [ -0.65706725210540, -0.18063160085275 ] + - [ 0.13766823329258, -0.03876826705638 ] + - # atom 2 + - [ -0.03188783456586, -0.11900701874364 ] + - [ 0.00441520790968, -0.68142887366183 ] + - [ 0.07307840391755, 0.12294329045420 ] + - # 5 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ -0.69625537584173, 0.00000000000000 ] + - [ 0.11664099340968, 0.03337142782925 ] + - [ -0.01932673188224, 0.01167652756518 ] + - # atom 2 + - [ -0.18020408456237, -0.67253079932103 ] + - [ -0.00204541270641, 0.12130366394919 ] + - [ -0.01628077977771, -0.01564607593457 ] + - # 6 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ 0.00700868146761, 0.00000000000000 ] + - [ 0.03678740771354, 0.13986761550654 ] + - [ 0.50010806977813, 0.47846287158128 ] + - # atom 2 + - [ 0.00181397957083, 0.00676986392227 ] + - [ -0.12558041368024, 0.07173428322393 ] + - [ -0.33272202788137, 0.60690237856236 ] + +- q-position: [ 0.0000000, 0.8333333, 0.5000000 ] + dynamical_matrix: + - [ -0.2979184168, 0.0000000000, 0.6218186049, 0.0000000000, 0.1567993144, 0.0000000000, 0.2685002156, -0.0000000000, -0.0000000000, 0.0000000000, -0.6541466569, 0.0000000000 ] + - [ -0.5815108819, -0.1161684598, -0.2238082713, 0.0013072519, -0.2173137964, -0.2259040311, -0.6429732827, 0.0720764338, 0.0806012709, -0.0660920226, -0.2639140064, 0.0295844025 ] + - [ 0.2194566579, 0.1069259595, 0.1554680883, 0.1976846741, -0.1995721079, -0.5807984304, -0.0964271446, 0.0000000000, -0.5868486647, 0.3804525450, -0.0395793647, 0.0000000000 ] + - [ 0.2580050279, 0.1489592723, -0.5385109394, -0.3109094358, -0.1357922478, -0.0783996908, 0.2325279079, 0.1342500502, 0.0000000000, 0.0000000000, -0.5665073796, -0.3270731881 ] + - [ 0.4455191576, 0.3913604462, 0.1944773579, 0.1107720698, 0.0752472850, 0.3042956586, -0.5928691593, -0.2590665075, 0.1028487154, -0.0169367278, -0.2433483308, -0.1063361134 ] + - [ -0.1365921197, -0.2023290131, -0.0357969923, -0.2489341007, -0.1175647503, 0.6027725078, -0.0835083210, -0.0482135516, -0.6984518246, 0.0360572211, -0.0342767206, -0.0197896739 ] + band: + - # 1 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ -0.29791841682434, 0.00000000000000 ] + - [ -0.58151088191961, -0.11616845984106 ] + - [ 0.21945665794064, 0.10692595952026 ] + - # atom 2 + - [ 0.25800502792497, 0.14895927232458 ] + - [ 0.44551915755383, 0.39136044621776 ] + - [ -0.13659211965249, -0.20232901305022 ] + - # 2 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ 0.62181860488733, 0.00000000000000 ] + - [ -0.22380827128134, 0.00130725192412 ] + - [ 0.15546808833932, 0.19768467414611 ] + - # atom 2 + - [ -0.53851093943217, -0.31090943584235 ] + - [ 0.19447735791139, 0.11077206979306 ] + - [ -0.03579699226580, -0.24893410072682 ] + - # 3 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ 0.15679931441988, 0.00000000000000 ] + - [ -0.21731379644916, -0.22590403114652 ] + - [ -0.19957210792783, -0.58079843042917 ] + - # atom 2 + - [ -0.13579224784674, -0.07839969084808 ] + - [ 0.07524728503036, 0.30429565857599 ] + - [ -0.11756475030435, 0.60277250781966 ] + - # 4 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ 0.26850021559248, -0.00000000000000 ] + - [ -0.64297328267212, 0.07207643377625 ] + - [ -0.09642714462763, 0.00000000000000 ] + - # atom 2 + - [ 0.23252790785617, 0.13425005019470 ] + - [ -0.59286915926012, -0.25906650751607 ] + - [ -0.08350832103181, -0.04821355162723 ] + - # 5 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.08060127094922, -0.06609202262670 ] + - [ -0.58684866466058, 0.38045254498147 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.10284871540434, -0.01693672784078 ] + - [ -0.69845182458552, 0.03605722108774 ] + - # 6 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ -0.65414665691808, 0.00000000000000 ] + - [ -0.26391400642637, 0.02958440252410 ] + - [ -0.03957936473063, 0.00000000000000 ] + - # atom 2 + - [ -0.56650737962583, -0.32707318812449 ] + - [ -0.24334833083067, -0.10633611344675 ] + - [ -0.03427672061560, -0.01978967387433 ] + +- q-position: [ 0.0000000, 0.8333333, 0.6666667 ] + dynamical_matrix: + - [ 0.0257352357, 0.0000000000, 0.0279357099, 0.0000000000, 0.7060857974, 0.0000000000, 0.0044058584, 0.0000000000, -0.0013856226, 0.0000000000, -0.7070917967, 0.0000000000 ] + - [ 0.7026113037, 0.0214010478, -0.0688529371, 0.0247323970, -0.0228844879, -0.0017585371, 0.0722298087, 0.0256709590, -0.6977943206, -0.0848744574, 0.0018174640, 0.0003262753 ] + - [ 0.0657265806, -0.0299487043, 0.4855455198, -0.5080478181, -0.0216057990, 0.0211920612, -0.7027957815, 0.0135157318, -0.0744747080, 0.0181975534, -0.0042331489, 0.0000485559 ] + - [ -0.0256691686, -0.0018429634, -0.0278639937, -0.0020005447, -0.7042731438, -0.0505645367, 0.0043945453, 0.0003155142, -0.0013820647, -0.0000992278, -0.7052761642, -0.0506365504 ] + - [ -0.6992749881, -0.0716618270, 0.0704473265, -0.0197381765, 0.0226998060, 0.0033928370, 0.0702059815, 0.0307775935, -0.6899244970, -0.1346272570, 0.0017894319, 0.0004555905 ] + - [ -0.0677025485, 0.0251649787, -0.5206815851, 0.4719724586, 0.0230679484, -0.0195904129, -0.7019590743, -0.0368478755, -0.0755866465, 0.0128175131, -0.0042257565, -0.0002547148 ] + band: + - # 1 + frequency: 530.3005566346 + eigenvector: + - # atom 1 + - [ 0.02573523574427, 0.00000000000000 ] + - [ 0.70261130368272, 0.02140104776861 ] + - [ 0.06572658062608, -0.02994870429611 ] + - # atom 2 + - [ -0.02566916860417, -0.00184296338728 ] + - [ -0.69927498814343, -0.07166182699778 ] + - [ -0.06770254847068, 0.02516497866288 ] + - # 2 + frequency: 530.3005566346 + eigenvector: + - # atom 1 + - [ 0.02793570985630, 0.00000000000000 ] + - [ -0.06885293712366, 0.02473239698191 ] + - [ 0.48554551979519, -0.50804781809153 ] + - # atom 2 + - [ -0.02786399368959, -0.00200054473852 ] + - [ 0.07044732646138, -0.01973817651939 ] + - [ -0.52068158510404, 0.47197245855574 ] + - # 3 + frequency: 530.3005566346 + eigenvector: + - # atom 1 + - [ 0.70608579741626, 0.00000000000000 ] + - [ -0.02288448786500, -0.00175853710722 ] + - [ -0.02160579899203, 0.02119206116223 ] + - # atom 2 + - [ -0.70427314375489, -0.05056453672489 ] + - [ 0.02269980596751, 0.00339283695092 ] + - [ 0.02306794839093, -0.01959041290928 ] + - # 4 + frequency: 1174.7485398384 + eigenvector: + - # atom 1 + - [ 0.00440585843811, 0.00000000000000 ] + - [ 0.07222980866764, 0.02567095903196 ] + - [ -0.70279578146893, 0.01351573180304 ] + - # atom 2 + - [ 0.00439454531073, 0.00031551415772 ] + - [ 0.07020598149115, 0.03077759346660 ] + - [ -0.70195907427236, -0.03684787550501 ] + - # 5 + frequency: 1174.7485398384 + eigenvector: + - # atom 1 + - [ -0.00138562261970, 0.00000000000000 ] + - [ -0.69779432061957, -0.08487445743732 ] + - [ -0.07447470797804, 0.01819755341772 ] + - # atom 2 + - [ -0.00138206469213, -0.00009922778044 ] + - [ -0.68992449695835, -0.13462725700180 ] + - [ -0.07558664653666, 0.01281751310739 ] + - # 6 + frequency: 1174.7485398384 + eigenvector: + - # atom 1 + - [ -0.70709179666040, 0.00000000000000 ] + - [ 0.00181746403030, 0.00032627528790 ] + - [ -0.00423314893231, 0.00004855587285 ] + - # atom 2 + - [ -0.70527616420706, -0.05063655035332 ] + - [ 0.00178943188254, 0.00045559048193 ] + - [ -0.00422575648242, -0.00025471481943 ] + +- q-position: [ 0.0000000, 0.8333333, 0.8333333 ] + dynamical_matrix: + - [ -0.1163123553, 0.0000000000, 0.1398304852, 0.0000000000, -0.6833145426, 0.0000000000, -0.0151197582, 0.0000000000, 0.0413892130, 0.0000000000, 0.7057325508, 0.0000000000 ] + - [ 0.6036413748, 0.0000000000, -0.3268635360, 0.0000000000, -0.1696384749, 0.0000000000, -0.6552142877, 0.0000000000, 0.2642386610, 0.0000000000, -0.0295342928, 0.0000000000 ] + - [ 0.3494115330, 0.0000000000, 0.6112344533, 0.0000000000, 0.0656042409, 0.0000000000, -0.2654538327, 0.0000000000, -0.6545723569, 0.0000000000, 0.0327016756, 0.0000000000 ] + - [ 0.1163123802, 0.0000000000, -0.1398305152, 0.0000000000, 0.6833146892, 0.0000000000, -0.0151197549, 0.0000000000, 0.0413892041, 0.0000000000, 0.7057323994, 0.0000000000 ] + - [ -0.6036415043, 0.0000000000, 0.3268636062, 0.0000000000, 0.1696385113, 0.0000000000, -0.6552141472, 0.0000000000, 0.2642386043, 0.0000000000, -0.0295342865, 0.0000000000 ] + - [ -0.3494116079, 0.0000000000, -0.6112345845, 0.0000000000, -0.0656042549, 0.0000000000, -0.2654537758, 0.0000000000, -0.6545722164, 0.0000000000, 0.0327016686, 0.0000000000 ] + band: + - # 1 + frequency: 333.5908232625 + eigenvector: + - # atom 1 + - [ -0.11631235526713, 0.00000000000000 ] + - [ 0.60364137480156, 0.00000000000000 ] + - [ 0.34941153297328, 0.00000000000000 ] + - # atom 2 + - [ 0.11631238021966, 0.00000000000000 ] + - [ -0.60364150430095, 0.00000000000000 ] + - [ -0.34941160793265, 0.00000000000000 ] + - # 2 + frequency: 333.5908232625 + eigenvector: + - # atom 1 + - [ 0.13983048522845, 0.00000000000000 ] + - [ -0.32686353604369, 0.00000000000000 ] + - [ 0.61123445333246, 0.00000000000000 ] + - # atom 2 + - [ -0.13983051522634, 0.00000000000000 ] + - [ 0.32686360616583, 0.00000000000000 ] + - [ -0.61123458446079, 0.00000000000000 ] + - # 3 + frequency: 333.5908232625 + eigenvector: + - # atom 1 + - [ -0.68331454261404, 0.00000000000000 ] + - [ -0.16963847490337, 0.00000000000000 ] + - [ 0.06560424086500, 0.00000000000000 ] + - # atom 2 + - [ 0.68331468920573, 0.00000000000000 ] + - [ 0.16963851129596, 0.00000000000000 ] + - [ -0.06560425493910, 0.00000000000000 ] + - # 4 + frequency: 1244.9779013519 + eigenvector: + - # atom 1 + - [ -0.01511975817513, 0.00000000000000 ] + - [ -0.65521428773971, 0.00000000000000 ] + - [ -0.26545383274616, 0.00000000000000 ] + - # atom 2 + - [ -0.01511975493148, 0.00000000000000 ] + - [ -0.65521414717640, 0.00000000000000 ] + - [ -0.26545377579827, 0.00000000000000 ] + - # 5 + frequency: 1244.9779013519 + eigenvector: + - # atom 1 + - [ 0.04138921298911, 0.00000000000000 ] + - [ 0.26423866097698, 0.00000000000000 ] + - [ -0.65457235685476, 0.00000000000000 ] + - # atom 2 + - [ 0.04138920410987, 0.00000000000000 ] + - [ 0.26423860428978, 0.00000000000000 ] + - [ -0.65457221642916, 0.00000000000000 ] + - # 6 + frequency: 1244.9779013519 + eigenvector: + - # atom 1 + - [ 0.70573255077687, 0.00000000000000 ] + - [ -0.02953429281348, 0.00000000000000 ] + - [ 0.03270167560141, 0.00000000000000 ] + - # atom 2 + - [ 0.70573239937586, 0.00000000000000 ] + - [ -0.02953428647748, 0.00000000000000 ] + - [ 0.03270166858591, 0.00000000000000 ] + +- q-position: [ 0.1666667, 0.0000000, 0.0000000 ] + dynamical_matrix: + - [ 0.7069632458, 0.0000000000, 0.0052085522, 0.0000000000, -0.0132565847, 0.0000000000, -0.0000000000, 0.0000000000, 0.7071068541, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.0132756827, 0.0008544183, 0.0068344363, 0.0060103899, -0.7052964593, 0.0479269591, -0.6751659884, -0.0016601228, 0.0000000000, -0.0000000000, -0.2100908225, 0.0031751286 ] + - [ 0.0050693876, -0.0004399780, -0.7027263193, 0.0778823071, -0.0057568406, 0.0071365144, -0.2101148142, 0.0000000000, 0.0000000000, 0.0000000000, 0.6750638087, -0.0118626352 ] + - [ 0.7068326055, -0.0135979654, 0.0052075897, -0.0001001830, -0.0132541350, 0.0002549815, -0.0000000000, 0.0000000000, -0.7069758958, 0.0136007220, 0.0000000000, 0.0000000000 ] + - [ -0.0132567954, 0.0011096093, 0.0069487791, 0.0058778235, -0.7042442840, 0.0614840085, 0.6750728771, -0.0113265457, -0.0000000000, 0.0000000000, 0.2099908417, -0.0072154954 ] + - [ 0.0050599881, -0.0005374029, -0.7010984479, 0.0913843861, -0.0056185107, 0.0072459246, 0.2100759004, -0.0040414163, -0.0000000000, 0.0000000000, -0.6747106152, 0.0248448340 ] + band: + - # 1 + frequency: 286.1990244817 + eigenvector: + - # atom 1 + - [ 0.70696324578389, 0.00000000000000 ] + - [ -0.01327568273890, 0.00085441833857 ] + - [ 0.00506938755549, -0.00043997797166 ] + - # atom 2 + - [ 0.70683260554126, -0.01359796541655 ] + - [ -0.01325679535046, 0.00110960933247 ] + - [ 0.00505998809760, -0.00053740294848 ] + - # 2 + frequency: 286.1990244817 + eigenvector: + - # atom 1 + - [ 0.00520855221191, 0.00000000000000 ] + - [ 0.00683443625143, 0.00601038993605 ] + - [ -0.70272631932202, 0.07788230705941 ] + - # atom 2 + - [ 0.00520758971983, -0.00010018301980 ] + - [ 0.00694877914346, 0.00587782345944 ] + - [ -0.70109844791332, 0.09138438610082 ] + - # 3 + frequency: 286.1990244817 + eigenvector: + - # atom 1 + - [ -0.01325658468612, 0.00000000000000 ] + - [ -0.70529645926244, 0.04792695907209 ] + - [ -0.00575684056723, 0.00713651442111 ] + - # atom 2 + - [ -0.01325413499238, 0.00025498154420 ] + - [ -0.70424428400866, 0.06148400850721 ] + - [ -0.00561851067253, 0.00724592463929 ] + - # 4 + frequency: 1256.7191136468 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.67516598839766, -0.00166012283346 ] + - [ -0.21011481423313, 0.00000000000000 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.67507287706172, -0.01132654570039 ] + - [ 0.21007590036747, -0.00404141632071 ] + - # 5 + frequency: 1256.7191136468 + eigenvector: + - # atom 1 + - [ 0.70710685405887, 0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.70697589584337, 0.01360072201911 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 1256.7191136468 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.21009082254750, 0.00317512858580 ] + - [ 0.67506380867424, -0.01186263524841 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.20999084167462, -0.00721549539976 ] + - [ -0.67471061515797, 0.02484483397086 ] + +- q-position: [ 0.1666667, 0.0000000, 0.1666667 ] + dynamical_matrix: + - [ 0.5228066803, 0.0000000000, -0.4011106182, 0.0000000000, -0.2564826305, 0.0000000000, 0.0000000000, 0.0000000000, 0.7071068570, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ -0.3042452712, -0.0000000000, 0.0115335905, 0.0000000000, -0.6382019147, -0.0000000000, 0.6800464973, -0.0000000000, -0.0000000000, 0.0000000000, 0.1937443387, -0.0000000000 ] + - [ -0.3662074313, -0.0000000000, -0.5822174345, -0.0000000000, 0.1640575174, 0.0000000000, -0.1937443387, -0.0000000000, 0.0000000000, 0.0000000000, 0.6800464973, -0.0000000000 ] + - [ 0.5228067925, -0.0000000000, -0.4011107043, 0.0000000000, -0.2564826855, 0.0000000000, 0.0000000000, -0.0000000000, -0.7071067053, 0.0000000000, 0.0000000000, -0.0000000000 ] + - [ -0.3042453365, 0.0000000000, 0.0115335930, 0.0000000000, -0.6382020517, 0.0000000000, -0.6800463514, 0.0000000000, -0.0000000000, 0.0000000000, -0.1937442971, 0.0000000000 ] + - [ -0.3662075098, 0.0000000000, -0.5822175594, 0.0000000000, 0.1640575526, -0.0000000000, 0.1937442971, -0.0000000000, -0.0000000000, 0.0000000000, -0.6800463514, 0.0000000000 ] + band: + - # 1 + frequency: 333.5908232625 + eigenvector: + - # atom 1 + - [ 0.52280668030930, 0.00000000000000 ] + - [ -0.30424527118730, -0.00000000000000 ] + - [ -0.36620743127219, -0.00000000000000 ] + - # atom 2 + - [ 0.52280679246719, -0.00000000000000 ] + - [ -0.30424533645714, 0.00000000000000 ] + - [ -0.36620750983479, 0.00000000000000 ] + - # 2 + frequency: 333.5908232625 + eigenvector: + - # atom 1 + - [ -0.40111061820346, 0.00000000000000 ] + - [ 0.01153359052045, 0.00000000000000 ] + - [ -0.58221743445983, -0.00000000000000 ] + - # atom 2 + - [ -0.40111070425385, 0.00000000000000 ] + - [ 0.01153359299475, 0.00000000000000 ] + - [ -0.58221755936313, 0.00000000000000 ] + - # 3 + frequency: 333.5908232625 + eigenvector: + - # atom 1 + - [ -0.25648263045136, 0.00000000000000 ] + - [ -0.63820191474542, -0.00000000000000 ] + - [ 0.16405751743483, 0.00000000000000 ] + - # atom 2 + - [ -0.25648268547467, 0.00000000000000 ] + - [ -0.63820205165909, 0.00000000000000 ] + - [ 0.16405755263014, -0.00000000000000 ] + - # 4 + frequency: 1244.9779013519 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.68004649730607, -0.00000000000000 ] + - [ -0.19374433867060, -0.00000000000000 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.68004635141550, 0.00000000000000 ] + - [ 0.19374429710657, -0.00000000000000 ] + - # 5 + frequency: 1244.9779013519 + eigenvector: + - # atom 1 + - [ 0.70710685703446, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.70710670533862, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 1244.9779013519 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.19374433867059, -0.00000000000000 ] + - [ 0.68004649730607, -0.00000000000000 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.19374429710657, 0.00000000000000 ] + - [ -0.68004635141550, 0.00000000000000 ] + +- q-position: [ 0.1666667, 0.0000000, 0.3333333 ] + dynamical_matrix: + - [ 0.0257352357, 0.0000000000, -0.0279357099, 0.0000000000, 0.7060857974, 0.0000000000, -0.0044058584, 0.0000000000, 0.0013856226, 0.0000000000, -0.7070917967, 0.0000000000 ] + - [ 0.7026113037, -0.0214010478, 0.0688529371, 0.0247323970, -0.0228844879, 0.0017585371, -0.0722298087, 0.0256709590, 0.6977943206, -0.0848744574, 0.0018174640, -0.0003262753 ] + - [ 0.0657265806, 0.0299487043, -0.4855455198, -0.5080478181, -0.0216057990, -0.0211920612, 0.7027957815, 0.0135157318, 0.0744747080, 0.0181975534, -0.0042331489, -0.0000485559 ] + - [ 0.0256691686, -0.0018429634, -0.0278639937, 0.0020005447, 0.7042731438, -0.0505645367, 0.0043945453, -0.0003155142, -0.0013820647, 0.0000992278, 0.7052761642, -0.0506365504 ] + - [ 0.6992749881, -0.0716618270, 0.0704473265, 0.0197381765, -0.0226998060, 0.0033928370, 0.0702059815, -0.0307775935, -0.6899244970, 0.1346272570, -0.0017894319, 0.0004555905 ] + - [ 0.0677025485, 0.0251649787, -0.5206815851, -0.4719724586, -0.0230679484, -0.0195904129, -0.7019590743, 0.0368478755, -0.0755866465, -0.0128175131, 0.0042257565, -0.0002547148 ] + band: + - # 1 + frequency: 530.3005566346 + eigenvector: + - # atom 1 + - [ 0.02573523574427, 0.00000000000000 ] + - [ 0.70261130368272, -0.02140104776861 ] + - [ 0.06572658062608, 0.02994870429611 ] + - # atom 2 + - [ 0.02566916860417, -0.00184296338728 ] + - [ 0.69927498814343, -0.07166182699778 ] + - [ 0.06770254847068, 0.02516497866288 ] + - # 2 + frequency: 530.3005566346 + eigenvector: + - # atom 1 + - [ -0.02793570985630, 0.00000000000000 ] + - [ 0.06885293712366, 0.02473239698191 ] + - [ -0.48554551979519, -0.50804781809153 ] + - # atom 2 + - [ -0.02786399368959, 0.00200054473852 ] + - [ 0.07044732646138, 0.01973817651939 ] + - [ -0.52068158510404, -0.47197245855574 ] + - # 3 + frequency: 530.3005566346 + eigenvector: + - # atom 1 + - [ 0.70608579741626, 0.00000000000000 ] + - [ -0.02288448786500, 0.00175853710722 ] + - [ -0.02160579899203, -0.02119206116223 ] + - # atom 2 + - [ 0.70427314375489, -0.05056453672489 ] + - [ -0.02269980596751, 0.00339283695092 ] + - [ -0.02306794839093, -0.01959041290928 ] + - # 4 + frequency: 1174.7485398384 + eigenvector: + - # atom 1 + - [ -0.00440585843811, 0.00000000000000 ] + - [ -0.07222980866764, 0.02567095903196 ] + - [ 0.70279578146893, 0.01351573180304 ] + - # atom 2 + - [ 0.00439454531073, -0.00031551415772 ] + - [ 0.07020598149115, -0.03077759346660 ] + - [ -0.70195907427236, 0.03684787550501 ] + - # 5 + frequency: 1174.7485398384 + eigenvector: + - # atom 1 + - [ 0.00138562261970, 0.00000000000000 ] + - [ 0.69779432061957, -0.08487445743732 ] + - [ 0.07447470797804, 0.01819755341772 ] + - # atom 2 + - [ -0.00138206469213, 0.00009922778044 ] + - [ -0.68992449695835, 0.13462725700180 ] + - [ -0.07558664653666, -0.01281751310739 ] + - # 6 + frequency: 1174.7485398384 + eigenvector: + - # atom 1 + - [ -0.70709179666040, 0.00000000000000 ] + - [ 0.00181746403030, -0.00032627528790 ] + - [ -0.00423314893231, -0.00004855587285 ] + - # atom 2 + - [ 0.70527616420706, -0.05063655035332 ] + - [ -0.00178943188254, 0.00045559048193 ] + - [ 0.00422575648242, -0.00025471481943 ] + +- q-position: [ 0.1666667, 0.0000000, 0.5000000 ] + dynamical_matrix: + - [ 0.0281941368, 0.0000000000, -0.7063556115, 0.0000000000, -0.0163286948, 0.0000000000, 0.2703430583, 0.0000000000, -0.6528741663, 0.0000000000, -0.0258876096, 0.0000000000 ] + - [ 0.6933371170, 0.0587652408, 0.0293009336, 0.0046572622, -0.0703569596, -0.0999986875, -0.6433265095, -0.1118945200, -0.2651497342, -0.0457212719, -0.0312676399, -0.0154386386 ] + - [ -0.1136833703, 0.0459484062, 0.0097024264, 0.0093361527, -0.6160056247, -0.3245310313, 0.0200858054, -0.0110464623, 0.0361790867, -0.0071968721, -0.7026656123, 0.0661442861 ] + - [ 0.0244168492, -0.0140970745, -0.6117221661, 0.3531779573, -0.0141410706, 0.0081643509, -0.2341238558, 0.1351714712, 0.5654053709, -0.3264369431, 0.0224193179, -0.0129437992 ] + - [ 0.6298304474, -0.2957764940, 0.0277039958, -0.0106171640, -0.1109303057, -0.0514229460, 0.6130840971, -0.2247596614, 0.2524869332, -0.0929790442, 0.0347978748, -0.0022635657 ] + - [ -0.0754785160, 0.0966342136, 0.0130706297, 0.0032341335, -0.6957423340, 0.0269507064, -0.0118715815, 0.0196094113, -0.0277335603, 0.0243222070, 0.5754538807, -0.4086152629 ] + band: + - # 1 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ 0.02819413680430, 0.00000000000000 ] + - [ 0.69333711704508, 0.05876524082728 ] + - [ -0.11368337033036, 0.04594840615311 ] + - # atom 2 + - [ 0.02441684918661, -0.01409707445064 ] + - [ 0.62983044739688, -0.29577649401229 ] + - [ -0.07547851600227, 0.09663421361907 ] + - # 2 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ -0.70635561146258, 0.00000000000000 ] + - [ 0.02930093357435, 0.00465726220353 ] + - [ 0.00970242644418, 0.00933615266286 ] + - # atom 2 + - [ -0.61172216609831, 0.35317795726569 ] + - [ 0.02770399581845, -0.01061716396222 ] + - [ 0.01307062971853, 0.00323413354521 ] + - # 3 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ -0.01632869483059, 0.00000000000000 ] + - [ -0.07035695956029, -0.09999868753984 ] + - [ -0.61600562466724, -0.32453103134352 ] + - # atom 2 + - [ -0.01414107060131, 0.00816435091829 ] + - [ -0.11093030567796, -0.05142294603808 ] + - [ -0.69574233402328, 0.02695070643689 ] + - # 4 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ 0.27034305834512, 0.00000000000000 ] + - [ -0.64332650949096, -0.11189452002307 ] + - [ 0.02008580543744, -0.01104646232193 ] + - # atom 2 + - [ -0.23412385581038, 0.13517147117567 ] + - [ 0.61308409710849, -0.22475966142538 ] + - [ -0.01187158150972, 0.01960941129782 ] + - # 5 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ -0.65287416628804, 0.00000000000000 ] + - [ -0.26514973416944, -0.04572127194989 ] + - [ 0.03617908674079, -0.00719687208205 ] + - # atom 2 + - [ 0.56540537088697, -0.32643694308246 ] + - [ 0.25248693324020, -0.09297904418900 ] + - [ -0.02773356026285, 0.02432220698552 ] + - # 6 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ -0.02588760955768, 0.00000000000000 ] + - [ -0.03126763987628, -0.01543863863882 ] + - [ -0.70266561233246, 0.06614428607750 ] + - # atom 2 + - [ 0.02241931790096, -0.01294379922515 ] + - [ 0.03479787483825, -0.00226356570585 ] + - [ 0.57545388070246, -0.40861526290347 ] + +- q-position: [ 0.1666667, 0.0000000, 0.6666667 ] + dynamical_matrix: + - [ 0.0550289475, 0.0000000000, 0.2042194921, 0.0000000000, 0.6747340426, 0.0000000000, -0.0000000000, -0.0000000000, 0.7071069126, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ -0.4686357505, 0.0963058378, -0.4859542972, 0.0204807929, 0.1853024510, -0.0140532201, 0.6046190881, -0.0022667697, 0.0000000000, 0.0000000000, 0.3329828095, 0.1534706958 ] + - [ -0.3638544936, 0.3683575105, 0.3781482559, -0.2805834421, -0.0847781664, 0.0548813008, -0.2125393862, 0.2987604645, 0.0000000000, -0.0000000000, 0.5256534645, -0.2987604645 ] + - [ 0.0142425449, -0.0531539013, 0.0528559136, -0.1972609550, 0.1746340855, -0.6517432798, 0.0000000000, 0.0000000000, -0.1830126679, 0.6830125750, -0.0000000000, 0.0000000000 ] + - [ -0.0282675720, 0.4775933370, -0.1059913397, 0.4746968017, 0.0343854480, -0.1826257320, -0.1542973463, 0.5846036582, -0.0000000000, 0.0000000000, -0.2344235143, 0.2819154517 ] + - [ 0.2616336574, 0.4467945575, -0.1731508870, -0.4378836678, 0.0310690733, 0.0960937820, -0.2335711208, -0.2826220754, -0.0000000000, 0.0000000000, 0.1525312641, 0.5850669378 ] + band: + - # 1 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ 0.05502894750203, 0.00000000000000 ] + - [ -0.46863575052698, 0.09630583775597 ] + - [ -0.36385449361714, 0.36835751053137 ] + - # atom 2 + - [ 0.01424254493762, -0.05315390133651 ] + - [ -0.02826757204449, 0.47759333698506 ] + - [ 0.26163365735315, 0.44679455754665 ] + - # 2 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ 0.20421949211727, 0.00000000000000 ] + - [ -0.48595429715745, 0.02048079292758 ] + - [ 0.37814825594382, -0.28058344208555 ] + - # atom 2 + - [ 0.05285591358097, -0.19726095496546 ] + - [ -0.10599133970561, 0.47469680167567 ] + - [ -0.17315088696836, -0.43788366784193 ] + - # 3 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ 0.67473404255861, 0.00000000000000 ] + - [ 0.18530245101745, -0.01405322011601 ] + - [ -0.08477816641551, 0.05488130077119 ] + - # atom 2 + - [ 0.17463408548257, -0.65174327975700 ] + - [ 0.03438544795157, -0.18262573198308 ] + - [ 0.03106907326269, 0.09609378201200 ] + - # 4 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.60461908808840, -0.00226676965710 ] + - [ -0.21253938623679, 0.29876046452177 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.15429734634173, 0.58460365818466 ] + - [ -0.23357112077375, -0.28262207539541 ] + - # 5 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ 0.70710691255898, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ -0.18301266788981, 0.68301257499636 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.33298280945299, 0.15347069580857 ] + - [ 0.52565346452226, -0.29876046452177 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.23442351433144, 0.28191545166736 ] + - [ 0.15253126413665, 0.58506693780444 ] + +- q-position: [ 0.1666667, 0.0000000, 0.8333333 ] + dynamical_matrix: + - [ -0.2564190376, 0.0000000000, -0.6393749640, 0.0000000000, -0.1595268276, 0.0000000000, 0.1245327657, 0.0000000000, 0.6956741479, 0.0000000000, -0.0230042175, 0.0000000000 ] + - [ 0.6375864127, 0.0020467234, -0.1974975597, -0.0025536943, -0.2332792529, 0.0069452227, 0.6147944442, 0.1989955471, -0.1082473524, -0.0441032311, 0.0546494506, -0.2564752243 ] + - [ -0.1568018967, -0.0560508323, 0.2174784633, 0.0699345556, -0.6196029517, -0.1901993789, -0.1382298873, 0.2186613271, 0.0051457701, -0.0484617429, -0.5926900531, -0.2818214464 ] + - [ -0.0000000000, 0.2564191011, -0.0000000000, 0.6393751224, -0.0000000000, 0.1595268671, 0.0000000000, 0.1245327349, -0.0000000000, 0.6956739756, 0.0000000000, -0.0230042118 ] + - [ 0.0020467239, -0.6375865706, -0.0025536949, 0.1974976087, 0.0069452245, 0.2332793107, -0.1989954978, 0.6147942920, 0.0441032201, -0.1082473256, 0.2564751608, 0.0546494371 ] + - [ -0.0560508461, 0.1568019355, 0.0699345730, -0.2174785172, -0.1901994260, 0.6196031052, -0.2186612729, -0.1382298530, 0.0484617309, 0.0051457689, 0.2818213766, -0.5926899063 ] + band: + - # 1 + frequency: 455.6935390459 + eigenvector: + - # atom 1 + - [ -0.25641903755954, 0.00000000000000 ] + - [ 0.63758641268967, 0.00204672337510 ] + - [ -0.15680189666704, -0.05605083225499 ] + - # atom 2 + - [ -0.00000000000000, 0.25641910107923 ] + - [ 0.00204672388211, -0.63758657063148 ] + - [ -0.05605084613980, 0.15680193550974 ] + - # 2 + frequency: 455.6935390459 + eigenvector: + - # atom 1 + - [ -0.63937496400730, 0.00000000000000 ] + - [ -0.19749755972821, -0.00255369428014 ] + - [ 0.21747846334257, 0.06993455562600 ] + - # atom 2 + - [ -0.00000000000000, 0.63937512239218 ] + - [ -0.00255369491274, 0.19749760865197 ] + - [ 0.06993457295007, -0.21747851721597 ] + - # 3 + frequency: 455.6935390459 + eigenvector: + - # atom 1 + - [ -0.15952682758260, 0.00000000000000 ] + - [ -0.23327925292628, 0.00694522273933 ] + - [ -0.61960295167263, -0.19019937890571 ] + - # atom 2 + - [ -0.00000000000000, 0.15952686710031 ] + - [ 0.00694522445979, 0.23327931071382 ] + - [ -0.19019942602158, 0.61960310515962 ] + - # 4 + frequency: 1205.6517783719 + eigenvector: + - # atom 1 + - [ 0.12453276571202, 0.00000000000000 ] + - [ 0.61479444424640, 0.19899554707569 ] + - [ -0.13822988728995, 0.21866132705822 ] + - # atom 2 + - [ 0.00000000000000, 0.12453273486298 ] + - [ -0.19899549778086, 0.61479429195061 ] + - [ -0.21866127289183, -0.13822985304788 ] + - # 5 + frequency: 1205.6517783719 + eigenvector: + - # atom 1 + - [ 0.69567414793075, 0.00000000000000 ] + - [ -0.10824735238506, -0.04410323106513 ] + - [ 0.00514577014356, -0.04846174285794 ] + - # atom 2 + - [ -0.00000000000000, 0.69567397559958 ] + - [ 0.04410322013996, -0.10824732557022 ] + - [ 0.04846173085309, 0.00514576886886 ] + - # 6 + frequency: 1205.6517783719 + eigenvector: + - # atom 1 + - [ -0.02300421752801, 0.00000000000000 ] + - [ 0.05464945063309, -0.25647522430769 ] + - [ -0.59269005310032, -0.28182144640324 ] + - # atom 2 + - [ 0.00000000000000, -0.02300421182944 ] + - [ 0.25647516077410, 0.05464943709543 ] + - [ 0.28182137659093, -0.59268990628019 ] + +- q-position: [ 0.1666667, 0.1666667, 0.0000000 ] + dynamical_matrix: + - [ -0.5982316167, 0.0000000000, 0.3761345374, 0.0000000000, 0.0253305213, 0.0000000000, -0.0000000000, 0.0000000000, 0.7071068570, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.3765256286, 0.0000000000, 0.5938013103, 0.0000000000, 0.0750223138, 0.0000000000, -0.5995289757, 0.0000000000, -0.0000000000, 0.0000000000, 0.3749201442, -0.0000000000 ] + - [ 0.0186353579, -0.0000000000, 0.0769591211, -0.0000000000, -0.7026591705, 0.0000000000, -0.3749201442, 0.0000000000, 0.0000000000, 0.0000000000, -0.5995289757, 0.0000000000 ] + - [ -0.5982317450, 0.0000000000, 0.3761346181, -0.0000000000, 0.0253305268, -0.0000000000, -0.0000000000, 0.0000000000, -0.7071067053, 0.0000000000, 0.0000000000, -0.0000000000 ] + - [ 0.3765257094, -0.0000000000, 0.5938014377, -0.0000000000, 0.0750223299, -0.0000000000, 0.5995288471, -0.0000000000, -0.0000000000, 0.0000000000, -0.3749200638, 0.0000000000 ] + - [ 0.0186353619, -0.0000000000, 0.0769591376, -0.0000000000, -0.7026593212, 0.0000000000, 0.3749200638, -0.0000000000, -0.0000000000, 0.0000000000, 0.5995288471, -0.0000000000 ] + band: + - # 1 + frequency: 333.5908232625 + eigenvector: + - # atom 1 + - [ -0.59823161666669, 0.00000000000000 ] + - [ 0.37652562859678, 0.00000000000000 ] + - [ 0.01863535792506, -0.00000000000000 ] + - # atom 2 + - [ -0.59823174500552, 0.00000000000000 ] + - [ 0.37652570937295, -0.00000000000000 ] + - [ 0.01863536192291, -0.00000000000000 ] + - # 2 + frequency: 333.5908232625 + eigenvector: + - # atom 1 + - [ 0.37613453742504, 0.00000000000000 ] + - [ 0.59380131034955, 0.00000000000000 ] + - [ 0.07695912108422, -0.00000000000000 ] + - # atom 2 + - [ 0.37613461811731, -0.00000000000000 ] + - [ 0.59380143773794, -0.00000000000000 ] + - [ 0.07695913759429, -0.00000000000000 ] + - # 3 + frequency: 333.5908232625 + eigenvector: + - # atom 1 + - [ 0.02533052133791, 0.00000000000000 ] + - [ 0.07502231382596, 0.00000000000000 ] + - [ -0.70265917047442, 0.00000000000000 ] + - # atom 2 + - [ 0.02533052677208, -0.00000000000000 ] + - [ 0.07502232992052, -0.00000000000000 ] + - [ -0.70265932121612, 0.00000000000000 ] + - # 4 + frequency: 1244.9779013519 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.59952897571325, 0.00000000000000 ] + - [ -0.37492014422457, 0.00000000000000 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.59952884709613, -0.00000000000000 ] + - [ 0.37492006379284, -0.00000000000000 ] + - # 5 + frequency: 1244.9779013519 + eigenvector: + - # atom 1 + - [ 0.70710685703446, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.70710670533862, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 1244.9779013519 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.37492014422457, -0.00000000000000 ] + - [ -0.59952897571325, 0.00000000000000 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.37492006379284, 0.00000000000000 ] + - [ 0.59952884709613, -0.00000000000000 ] + +- q-position: [ 0.1666667, 0.1666667, 0.1666667 ] + dynamical_matrix: + - [ -0.7046428186, 0.0000000000, 0.0587992982, 0.0000000000, 0.0045866832, 0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, 0.7071068541, 0.0000000000 ] + - [ 0.0201116008, 0.0005903757, 0.1880033510, 0.0032480975, 0.6795825745, 0.0490590081, -0.6751659884, 0.0016601168, 0.2100080574, -0.0066970869, 0.0000000000, 0.0000000000 ] + - [ -0.0546808150, -0.0091421316, -0.6696739657, -0.1127985326, 0.1844286064, 0.0415413844, -0.2101148142, -0.0000000000, -0.6748758584, 0.0198606053, 0.0000000000, -0.0000000000 ] + - [ -0.7045126072, -0.0135533336, 0.0587884327, 0.0011309652, 0.0045858356, 0.0000882218, -0.0000000000, -0.0000000000, 0.0000000000, 0.0000000000, -0.7069758958, -0.0136007220 ] + - [ 0.0200965289, 0.0009770998, 0.1879061347, 0.0068636161, 0.6785133767, 0.0621212589, 0.6750728770, 0.0113265518, -0.2100979772, 0.0026564836, -0.0000000000, -0.0000000000 ] + - [ -0.0544948678, -0.0101921912, -0.6673806118, -0.1256584196, 0.1835955050, 0.0450810688, 0.2100759003, 0.0040414163, 0.6751328748, -0.0068761464, -0.0000000000, -0.0000000000 ] + band: + - # 1 + frequency: 286.1990244817 + eigenvector: + - # atom 1 + - [ -0.70464281860292, 0.00000000000000 ] + - [ 0.02011160078399, 0.00059037568002 ] + - [ -0.05468081504745, -0.00914213161773 ] + - # atom 2 + - [ -0.70451260715369, -0.01355333355097 ] + - [ 0.02009652886540, 0.00097709978024 ] + - [ -0.05449486775061, -0.01019219115916 ] + - # 2 + frequency: 286.1990244817 + eigenvector: + - # atom 1 + - [ 0.05879929822501, 0.00000000000000 ] + - [ 0.18800335099150, 0.00324809754652 ] + - [ -0.66967396573589, -0.11279853263708 ] + - # atom 2 + - [ 0.05878843266073, 0.00113096519310 ] + - [ 0.18790613473322, 0.00686361610137 ] + - [ -0.66738061183826, -0.12565841955905 ] + - # 3 + frequency: 286.1990244817 + eigenvector: + - # atom 1 + - [ 0.00458668317569, 0.00000000000000 ] + - [ 0.67958257446722, 0.04905900806406 ] + - [ 0.18442860644331, 0.04154138435427 ] + - # atom 2 + - [ 0.00458583559923, 0.00008822178461 ] + - [ 0.67851337669500, 0.06212125892314 ] + - [ 0.18359550499255, 0.04508106884371 ] + - # 4 + frequency: 1256.7191136468 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.67516598842161, 0.00166011675387 ] + - [ -0.21011481420418, -0.00000000000000 ] + - # atom 2 + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.67507287696873, 0.01132655177932 ] + - [ 0.21007590033854, 0.00404141632016 ] + - # 5 + frequency: 1256.7191136468 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.21000805740570, -0.00669708688485 ] + - [ -0.67487585841121, 0.01986060529532 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.21009797724774, 0.00265648363982 ] + - [ 0.67513287477672, -0.00687614643400 ] + - # 6 + frequency: 1256.7191136468 + eigenvector: + - # atom 1 + - [ 0.70710685405887, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ -0.70697589584337, -0.01360072201911 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + +- q-position: [ 0.1666667, 0.1666667, 0.3333333 ] + dynamical_matrix: + - [ -0.3226516303, 0.0000000000, 0.6292025124, 0.0000000000, -0.0000000000, 0.0000000000, 0.0303219849, 0.0000000000, 0.0000000000, 0.0000000000, 0.7064564396, 0.0000000000 ] + - [ 0.6287834482, -0.0000000000, 0.3224367364, -0.0000000000, -0.0258031475, 0.0000000000, 0.5224825977, 0.0000000000, -0.4759297757, -0.0000000000, -0.0224255999, -0.0000000000 ] + - [ 0.0229603331, 0.0000000000, 0.0117739341, 0.0000000000, 0.7066357433, -0.0000000000, -0.4754919938, 0.0000000000, -0.5229636435, -0.0000000000, 0.0204087050, -0.0000000000 ] + - [ -0.3226517102, -0.0000000000, 0.6292026683, 0.0000000000, 0.0000000000, -0.0000000000, -0.0303219774, -0.0000000000, -0.0000000000, 0.0000000000, -0.7064562646, -0.0000000000 ] + - [ 0.6287836040, 0.0000000000, 0.3224368163, 0.0000000000, -0.0258031539, 0.0000000000, -0.5224824683, -0.0000000000, 0.4759296578, 0.0000000000, 0.0224255943, 0.0000000000 ] + - [ 0.0229603388, 0.0000000000, 0.0117739370, 0.0000000000, 0.7066359184, -0.0000000000, 0.4754918760, 0.0000000000, 0.5229635140, 0.0000000000, -0.0204087000, -0.0000000000 ] + band: + - # 1 + frequency: 455.6935390447 + eigenvector: + - # atom 1 + - [ -0.32265163025033, 0.00000000000000 ] + - [ 0.62878344820757, -0.00000000000001 ] + - [ 0.02296033313940, 0.00000000000000 ] + - # atom 2 + - [ -0.32265171017704, -0.00000000000017 ] + - [ 0.62878360396873, 0.00000000000031 ] + - [ 0.02296033882709, 0.00000000000001 ] + - # 2 + frequency: 455.6935390447 + eigenvector: + - # atom 1 + - [ 0.62920251242161, 0.00000000000000 ] + - [ 0.32243673639792, -0.00000000000001 ] + - [ 0.01177393410272, 0.00000000000000 ] + - # atom 2 + - [ 0.62920266828659, 0.00000000000033 ] + - [ 0.32243681627140, 0.00000000000016 ] + - [ 0.01177393701934, 0.00000000000001 ] + - # 3 + frequency: 455.6935390447 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.02580314752365, 0.00000000000069 ] + - [ 0.70663574330679, -0.00000000001876 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.02580315391556, 0.00000000000067 ] + - [ 0.70663591835339, -0.00000000001839 ] + - # 4 + frequency: 1205.6517783724 + eigenvector: + - # atom 1 + - [ 0.03032198494278, 0.00000000000000 ] + - [ 0.52248259771772, 0.00000000000005 ] + - [ -0.47549199380263, 0.00000000000000 ] + - # atom 2 + - [ -0.03032197743147, -0.00000000000002 ] + - [ -0.52248246828926, -0.00000000000032 ] + - [ 0.47549187601460, 0.00000000000025 ] + - # 5 + frequency: 1205.6517783724 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.47592977571325, -0.00000000000017 ] + - [ -0.52296364352474, -0.00000000000014 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.47592965781676, 0.00000000000042 ] + - [ 0.52296351397711, 0.00000000000041 ] + - # 6 + frequency: 1205.6517783724 + eigenvector: + - # atom 1 + - [ 0.70645643962545, 0.00000000000000 ] + - [ -0.02242559989864, -0.00000000000000 ] + - [ 0.02040870500683, -0.00000000000000 ] + - # atom 2 + - [ -0.70645626462331, -0.00000000000037 ] + - [ 0.02242559434341, 0.00000000000001 ] + - [ -0.02040869995123, -0.00000000000001 ] + +- q-position: [ 0.1666667, 0.1666667, 0.5000000 ] + dynamical_matrix: + - [ -0.2113941152, 0.0000000000, -0.3018323496, 0.0000000000, 0.6034977838, 0.0000000000, 0.0000000000, 0.0000000000, 0.7071069126, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ -0.6148017110, 0.0115013666, 0.3452457002, -0.0277937703, -0.0426830778, -0.0098720127, -0.5989139169, 0.1749988334, 0.0000000000, -0.0000000000, 0.3128037001, -0.1132764733 ] + - [ -0.2630343580, -0.0895089019, -0.5221077456, -0.1278024326, -0.3532621472, -0.0952722035, -0.3325032887, 0.0109214114, 0.0000000000, -0.0000000000, -0.6210843053, 0.0598059977 ] + - [ -0.2041911113, 0.0547128434, -0.2915477700, 0.0781199895, 0.5829343121, -0.1561967782, 0.0000000000, -0.0000000000, -0.6830125750, 0.1830126679, -0.0000000000, 0.0000000000 ] + - [ -0.5908762975, 0.1702319221, 0.3262883024, -0.1162029262, -0.0437837683, 0.0015115620, 0.5332131910, -0.3240461004, -0.0000000000, 0.0000000000, -0.2728269624, 0.1903761553 ] + - [ -0.2772383911, -0.0183806655, -0.5373952588, 0.0116837621, -0.3658834281, -0.0005949105, 0.3183467263, -0.0966074211, -0.0000000000, 0.0000000000, 0.5844422224, -0.2185165234 ] + band: + - # 1 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ -0.21139411518708, 0.00000000000000 ] + - [ -0.61480171099445, 0.01150136662227 ] + - [ -0.26303435798485, -0.08950890189915 ] + - # atom 2 + - [ -0.20419111125757, 0.05471284336285 ] + - [ -0.59087629752611, 0.17023192207876 ] + - [ -0.27723839111213, -0.01838066549450 ] + - # 2 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ -0.30183234956638, 0.00000000000000 ] + - [ 0.34524570019819, -0.02779377029821 ] + - [ -0.52210774558930, -0.12780243264302 ] + - # atom 2 + - [ -0.29154776998830, 0.07811998952313 ] + - [ 0.32628830238976, -0.11620292617006 ] + - [ -0.53739525883262, 0.01168376214245 ] + - # 3 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ 0.60349778378285, 0.00000000000000 ] + - [ -0.04268307777570, -0.00987201267669 ] + - [ -0.35326214723059, -0.09527220345844 ] + - # atom 2 + - [ 0.58293431206941, -0.15619677815874 ] + - [ -0.04378376833233, 0.00151156199169 ] + - [ -0.36588342813827, -0.00059491045233 ] + - # 4 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.59891391693446, 0.17499883342351 ] + - [ -0.33250328865211, 0.01092141139479 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.53321319100055, -0.32404610044503 ] + - [ 0.31834672627639, -0.09660742109067 ] + - # 5 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ 0.70710691255898, 0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ -0.68301257499636, 0.18301266788981 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.31280370008945, -0.11327647329290 ] + - [ -0.62108430525625, 0.05980599770706 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.27282696244877, 0.19037615528647 ] + - [ 0.58444222236654, -0.21851652337039 ] + +- q-position: [ 0.1666667, 0.1666667, 0.6666667 ] + dynamical_matrix: + - [ 0.1276776476, -0.0000000000, -0.0411097124, 0.0000000000, -0.6942681005, 0.0000000000, -0.1159523612, 0.0000000000, 0.1974161091, 0.0000000000, -0.6690158028, 0.0000000000 ] + - [ 0.6405642506, 0.1007516123, -0.2001194073, -0.1480678707, 0.1296510496, 0.0272960207, 0.5148927586, -0.0525064276, -0.4267119772, 0.0556910109, -0.2151561275, 0.0255338467 ] + - [ 0.1377506129, -0.2103557128, 0.5717142912, -0.3308786405, -0.0085202473, -0.0190926197, 0.4663430573, -0.0347554252, 0.5225874087, -0.0523917401, 0.0733818156, -0.0094362492 ] + - [ 0.0638388512, -0.1105721337, -0.0205548650, 0.0356020706, -0.3471341992, 0.6012540700, 0.0579761557, -0.1004176474, -0.0987080122, 0.1709672922, 0.3345077579, -0.5793844321 ] + - [ 0.4075357559, -0.5043693240, -0.2282903391, 0.0992745978, 0.0884646101, -0.0986331345, -0.2119743882, 0.4721632204, 0.1651260876, -0.3973887473, 0.0854650672, -0.1990975101 ] + - [ -0.1132981333, -0.2244734828, -0.0006921629, -0.6605587035, -0.0207948262, -0.0021675602, -0.2030723604, 0.4212424664, -0.2159210338, 0.4787696363, -0.0285188640, 0.0682686118 ] + band: + - # 1 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ 0.12767764757268, -0.00000000000000 ] + - [ 0.64056425060483, 0.10075161232141 ] + - [ 0.13775061287938, -0.21035571276546 ] + - # atom 2 + - [ 0.06383885117701, -0.11057213373555 ] + - [ 0.40753575590224, -0.50436932402440 ] + - [ -0.11329813325825, -0.22447348283580 ] + - # 2 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ -0.04110971244023, 0.00000000000000 ] + - [ -0.20011940731286, -0.14806787072711 ] + - [ 0.57171429119678, -0.33087864048503 ] + - # atom 2 + - [ -0.02055486503938, 0.03560207059097 ] + - [ -0.22829033914070, 0.09927459775460 ] + - [ -0.00069216292863, -0.66055870354521 ] + - # 3 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ -0.69426810046485, 0.00000000000000 ] + - [ 0.12965104959374, 0.02729602069416 ] + - [ -0.00852024729492, -0.01909261967753 ] + - # atom 2 + - [ -0.34713419917370, 0.60125407001430 ] + - [ 0.08846461009686, -0.09863313454805 ] + - [ -0.02079482623523, -0.00216756016484 ] + - # 4 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ -0.11595236123093, 0.00000000000000 ] + - [ 0.51489275856898, -0.05250642759314 ] + - [ 0.46634305732120, -0.03475542516253 ] + - # atom 2 + - [ 0.05797615574012, -0.10041764736954 ] + - [ -0.21197438817673, 0.47216322035538 ] + - [ -0.20307236041992, 0.42124246636144 ] + - # 5 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ 0.19741610907686, 0.00000000000000 ] + - [ -0.42671197724970, 0.05569101088029 ] + - [ 0.52258740872229, -0.05239174010253 ] + - # atom 2 + - [ -0.09870801218661, 0.17096729222154 ] + - [ 0.16512608759076, -0.39738874733366 ] + - [ -0.21592103384040, 0.47876963628152 ] + - # 6 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ -0.66901580275225, 0.00000000000000 ] + - [ -0.21515612753802, 0.02553384668568 ] + - [ 0.07338181555727, -0.00943624924801 ] + - # atom 2 + - [ 0.33450775785168, -0.57938443212576 ] + - [ 0.08546506721307, -0.19909751014577 ] + - [ -0.02851886397706, 0.06826861178106 ] + +- q-position: [ 0.1666667, 0.1666667, 0.8333333 ] + dynamical_matrix: + - [ -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071066819, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071068805, 0.0000000000 ] + - [ 0.6422815422, -0.1404436606, -0.1682575991, 0.1985931485, 0.0000000000, 0.0000000000, 0.2732572101, 0.1357655992, -0.6340248645, -0.0700771782, 0.0000000000, 0.0000000000 ] + - [ 0.1708911452, -0.1963315429, 0.0417886650, -0.6561278144, 0.0000000000, 0.0000000000, -0.5989853680, -0.2193510169, -0.3051258770, -0.0000000000, -0.0000000000, 0.0000000000 ] + - [ 0.0000000000, 0.0000000000, -0.0000000000, -0.0000000000, -0.0506376448, 0.7052914074, -0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, 0.0506376305, -0.7052912093 ] + - [ -0.0940877581, -0.6506902012, 0.1860339833, 0.1820473932, -0.0000000000, 0.0000000000, -0.1549855959, 0.2628330526, 0.1153012888, -0.6273784535, 0.0000000000, -0.0000000000 ] + - [ -0.1835895890, -0.1845122194, -0.6514508233, -0.0886683086, -0.0000000000, 0.0000000000, 0.2616825672, -0.5817390696, 0.0218508006, -0.3043423911, 0.0000000000, -0.0000000000 ] + band: + - # 1 + frequency: 530.3005566358 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.64228154224420, -0.14044366057005 ] + - [ 0.17089114521295, -0.19633154291364 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.09408775811972, -0.65069020117104 ] + - [ -0.18358958901618, -0.18451221943252 ] + - # 2 + frequency: 530.3005566358 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.16825759906576, 0.19859314845097 ] + - [ 0.04178866496110, -0.65612781436445 ] + - # atom 2 + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.18603398329362, 0.18204739321109 ] + - [ -0.65145082329438, -0.08866830864002 ] + - # 3 + frequency: 530.3005566358 + eigenvector: + - # atom 1 + - [ -0.70710668187830, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.05063764476731, 0.70529140741645 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # 4 + frequency: 1174.7485398379 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.27325721010406, 0.13576559917513 ] + - [ -0.59898536795846, -0.21935101691464 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.15498559594970, 0.26283305260063 ] + - [ 0.26168256716367, -0.58173906960795 ] + - # 5 + frequency: 1174.7485398379 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.63402486445030, -0.07007717822940 ] + - [ -0.30512587696431, -0.00000000000000 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.11530128877133, -0.62737845346598 ] + - [ 0.02185080056963, -0.30434239107576 ] + - # 6 + frequency: 1174.7485398379 + eigenvector: + - # atom 1 + - [ -0.70710688049478, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.05063763054390, -0.70529120930992 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + +- q-position: [ 0.1666667, 0.3333333, 0.0000000 ] + dynamical_matrix: + - [ 0.2035817940, 0.0000000000, -0.6220914468, 0.0000000000, -0.2675005504, 0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, 0.7071068805, 0.0000000000 ] + - [ -0.6764871909, 0.0193668178, -0.1945243669, 0.0111381105, -0.0624616698, -0.0111633106, -0.0305735240, -0.0864364729, -0.7009923291, 0.0142790337, -0.0000000000, 0.0000000000 ] + - [ -0.0227328904, -0.0052474169, 0.2519238607, -0.1075763584, -0.6031676621, 0.2461828725, -0.6962055327, -0.0830180249, 0.0389103041, -0.0830180249, 0.0000000000, -0.0000000000 ] + - [ 0.2030591616, -0.0145789919, -0.6204944223, 0.0445494952, -0.2668138267, 0.0191563709, 0.0000000000, -0.0000000000, -0.0000000000, 0.0000000000, -0.7052912093, 0.0506376305 ] + - [ -0.6733636170, 0.0677620075, -0.1932273592, 0.0250398841, -0.0631007512, -0.0066616189, 0.0366849434, 0.0840250821, 0.6981698024, -0.0644421215, -0.0000000000, 0.0000000000 ] + - [ -0.0230503112, -0.0036059877, 0.2435733183, -0.1253410758, -0.5839894588, 0.2887451918, 0.7003629746, 0.0329478969, -0.0328652711, 0.0855913164, -0.0000000000, 0.0000000000 ] + band: + - # 1 + frequency: 530.3005566346 + eigenvector: + - # atom 1 + - [ 0.20358179395541, 0.00000000000000 ] + - [ -0.67648719086580, 0.01936681781388 ] + - [ -0.02273289038828, -0.00524741686023 ] + - # atom 2 + - [ 0.20305916159890, -0.01457899186564 ] + - [ -0.67336361698560, 0.06776200746119 ] + - [ -0.02305031122632, -0.00360598769606 ] + - # 2 + frequency: 530.3005566346 + eigenvector: + - # atom 1 + - [ -0.62209144684921, 0.00000000000000 ] + - [ -0.19452436689158, 0.01113811045334 ] + - [ 0.25192386073676, -0.10757635839924 ] + - # atom 2 + - [ -0.62049442231910, 0.04454949515420 ] + - [ -0.19322735921307, 0.02503988413694 ] + - [ 0.24357331827417, -0.12534107576655 ] + - # 3 + frequency: 530.3005566346 + eigenvector: + - # atom 1 + - [ -0.26750055043662, 0.00000000000000 ] + - [ -0.06246166981725, -0.01116331061172 ] + - [ -0.60316766214220, 0.24618287251307 ] + - # atom 2 + - [ -0.26681382673542, 0.01915637087727 ] + - [ -0.06310075115348, -0.00666161885576 ] + - [ -0.58398945884314, 0.28874519175019 ] + - # 4 + frequency: 1174.7485398384 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.03057352404293, -0.08643647286553 ] + - [ -0.69620553271157, -0.08301802485615 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.03668494344924, 0.08402508206306 ] + - [ 0.70036297457465, 0.03294789690280 ] + - # 5 + frequency: 1174.7485398384 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.70099232907866, 0.01427903365406 ] + - [ 0.03891030407001, -0.08301802485615 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.69816980244454, -0.06444212147279 ] + - [ -0.03286527112395, 0.08559131641427 ] + - # 6 + frequency: 1174.7485398384 + eigenvector: + - # atom 1 + - [ 0.70710688049478, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ -0.70529120930997, 0.05063763054311 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + +- q-position: [ 0.1666667, 0.3333333, 0.1666667 ] + dynamical_matrix: + - [ -0.3226516303, 0.0000000000, 0.6292025124, 0.0000000000, -0.0000000000, 0.0000000000, 0.0303219849, 0.0000000000, 0.0000000000, 0.0000000000, 0.7064564396, 0.0000000000 ] + - [ 0.6287834482, 0.0000000000, 0.3224367364, 0.0000000000, -0.0258031475, 0.0000000000, 0.5224825977, 0.0000000000, -0.4759297757, -0.0000000000, -0.0224255999, -0.0000000000 ] + - [ 0.0229603331, 0.0000000000, 0.0117739341, 0.0000000000, 0.7066357433, -0.0000000000, -0.4754919938, 0.0000000000, -0.5229636435, -0.0000000000, 0.0204087050, -0.0000000000 ] + - [ -0.3226517102, -0.0000000000, 0.6292026683, 0.0000000000, 0.0000000000, -0.0000000000, -0.0303219774, -0.0000000000, -0.0000000000, 0.0000000000, -0.7064562646, -0.0000000000 ] + - [ 0.6287836040, 0.0000000000, 0.3224368163, 0.0000000000, -0.0258031539, 0.0000000000, -0.5224824683, -0.0000000000, 0.4759296578, 0.0000000000, 0.0224255943, 0.0000000000 ] + - [ 0.0229603388, 0.0000000000, 0.0117739370, 0.0000000000, 0.7066359184, -0.0000000000, 0.4754918760, 0.0000000000, 0.5229635140, 0.0000000000, -0.0204087000, -0.0000000000 ] + band: + - # 1 + frequency: 455.6935390447 + eigenvector: + - # atom 1 + - [ -0.32265163025033, 0.00000000000000 ] + - [ 0.62878344820757, 0.00000000000007 ] + - [ 0.02296033313940, 0.00000000000000 ] + - # atom 2 + - [ -0.32265171017704, -0.00000000000017 ] + - [ 0.62878360396873, 0.00000000000040 ] + - [ 0.02296033882709, 0.00000000000001 ] + - # 2 + frequency: 455.6935390447 + eigenvector: + - # atom 1 + - [ 0.62920251242161, 0.00000000000000 ] + - [ 0.32243673639792, 0.00000000000004 ] + - [ 0.01177393410272, 0.00000000000000 ] + - # atom 2 + - [ 0.62920266828659, 0.00000000000033 ] + - [ 0.32243681627140, 0.00000000000021 ] + - [ 0.01177393701934, 0.00000000000001 ] + - # 3 + frequency: 455.6935390447 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.02580314752365, 0.00000000000031 ] + - [ 0.70663574330679, -0.00000000000845 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.02580315391556, 0.00000000000029 ] + - [ 0.70663591835339, -0.00000000000808 ] + - # 4 + frequency: 1205.6517783724 + eigenvector: + - # atom 1 + - [ 0.03032198494278, 0.00000000000000 ] + - [ 0.52248259771772, 0.00000000000030 ] + - [ -0.47549199380263, 0.00000000000000 ] + - # atom 2 + - [ -0.03032197743147, -0.00000000000002 ] + - [ -0.52248246828926, -0.00000000000058 ] + - [ 0.47549187601460, 0.00000000000025 ] + - # 5 + frequency: 1205.6517783724 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.47592977571325, -0.00000000000070 ] + - [ -0.52296364352474, -0.00000000000047 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.47592965781676, 0.00000000000095 ] + - [ 0.52296351397711, 0.00000000000074 ] + - # 6 + frequency: 1205.6517783724 + eigenvector: + - # atom 1 + - [ 0.70645643962545, 0.00000000000000 ] + - [ -0.02242559989864, -0.00000000000001 ] + - [ 0.02040870500683, -0.00000000000000 ] + - # atom 2 + - [ -0.70645626462331, -0.00000000000037 ] + - [ 0.02242559434341, 0.00000000000002 ] + - [ -0.02040869995123, -0.00000000000001 ] + +- q-position: [ 0.1666667, 0.3333333, 0.3333333 ] + dynamical_matrix: + - [ -0.5220424820, 0.0000000000, -0.3875333060, 0.0000000000, 0.2780097899, 0.0000000000, 0.0000000000, 0.0000000000, 0.7071068805, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ 0.3323637109, -0.0066786302, -0.0000896778, 0.0006581190, 0.6239824268, -0.0116236398, 0.6667279805, -0.0322276620, -0.0000000000, 0.0000000000, 0.2331617868, -0.0084201804 ] + - [ 0.3419276870, 0.0068354244, -0.5913223559, -0.0124589946, -0.1822105945, -0.0045318312, -0.2333072955, 0.0017390009, 0.0000000000, -0.0000000000, 0.6674988954, 0.0031696746 ] + - [ -0.5207023018, -0.0373847433, -0.3865384358, -0.0277522111, 0.2772960871, 0.0199089633, 0.0000000000, -0.0000000000, -0.7052912093, -0.0506376305, 0.0000000000, 0.0000000000 ] + - [ 0.3319887444, 0.0171398961, -0.0001365771, 0.0006500074, 0.6232129452, 0.0330911132, -0.6673238928, -0.0156010905, -0.0000000000, -0.0000000000, -0.2331660759, -0.0082987189 ] + - [ 0.3405603934, 0.0313041574, -0.5889121022, -0.0547730551, -0.1814182905, -0.0175687450, 0.2328327556, 0.0149731630, -0.0000000000, -0.0000000000, -0.6655579394, -0.0509627428 ] + band: + - # 1 + frequency: 530.3005566342 + eigenvector: + - # atom 1 + - [ -0.52204248200305, 0.00000000000000 ] + - [ 0.33236371085550, -0.00667863015714 ] + - [ 0.34192768697395, 0.00683542443935 ] + - # atom 2 + - [ -0.52070230178717, -0.03738474325646 ] + - [ 0.33198874444418, 0.01713989610225 ] + - [ 0.34056039344198, 0.03130415740565 ] + - # 2 + frequency: 530.3005566342 + eigenvector: + - # atom 1 + - [ -0.38753330596970, 0.00000000000000 ] + - [ -0.00008967778651, 0.00065811895835 ] + - [ -0.59132235592032, -0.01245899463512 ] + - # atom 2 + - [ -0.38653843584406, -0.02775221106799 ] + - [ -0.00013657708060, 0.00065000739813 ] + - [ -0.58891210219259, -0.05477305512118 ] + - # 3 + frequency: 530.3005566342 + eigenvector: + - # atom 1 + - [ 0.27800978994495, 0.00000000000000 ] + - [ 0.62398242683476, -0.01162363975959 ] + - [ -0.18221059452682, -0.00453183120059 ] + - # atom 2 + - [ 0.27729608706990, 0.01990896330888 ] + - [ 0.62321294517525, 0.03309111315906 ] + - [ -0.18141829046329, -0.01756874497504 ] + - # 4 + frequency: 1174.7485398386 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.66672798049699, -0.03222766200071 ] + - [ -0.23330729552077, 0.00173900092439 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.66732389275719, -0.01560109051130 ] + - [ 0.23283275559389, 0.01497316298399 ] + - # 5 + frequency: 1174.7485398386 + eigenvector: + - # atom 1 + - [ 0.70710688049478, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ -0.70529120930994, -0.05063763054359 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # 6 + frequency: 1174.7485398386 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.23316178681377, -0.00842018035675 ] + - [ 0.66749889538362, 0.00316967463228 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.23316607590270, -0.00829871889669 ] + - [ -0.66555793941064, -0.05096274283456 ] + +- q-position: [ 0.1666667, 0.3333333, 0.5000000 ] + dynamical_matrix: + - [ -0.5483717984, 0.0000000000, -0.3828184086, 0.0000000000, 0.2296480398, 0.0000000000, 0.0000000000, 0.0000000000, 0.7071069329, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.4450567072, 0.0000000000, -0.4404400473, -0.0000000000, 0.3285374828, 0.0000000000, 0.7013257533, -0.0000000000, -0.0000000000, -0.0000000000, -0.0902352606, -0.0000000000 ] + - [ 0.0348236062, -0.0000000000, -0.3993274549, -0.0000000000, -0.5825158244, -0.0000000000, 0.0902352606, -0.0000000000, 0.0000000000, 0.0000000000, 0.7013257533, -0.0000000000 ] + - [ -0.5483720337, -0.0000000000, -0.3828185729, -0.0000000000, 0.2296481383, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071066295, -0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.4450568981, 0.0000000000, -0.4404402363, -0.0000000000, 0.3285376237, 0.0000000000, -0.7013254524, -0.0000000000, -0.0000000000, -0.0000000000, 0.0902352219, 0.0000000000 ] + - [ 0.0348236212, 0.0000000000, -0.3993276262, -0.0000000000, -0.5825160744, -0.0000000000, -0.0902352219, 0.0000000000, -0.0000000000, -0.0000000000, -0.7013254524, -0.0000000000 ] + band: + - # 1 + frequency: 686.2613363265 + eigenvector: + - # atom 1 + - [ -0.54837179843291, 0.00000000000000 ] + - [ 0.44505670717734, 0.00000000000000 ] + - [ 0.03482360621193, -0.00000000000000 ] + - # atom 2 + - [ -0.54837203371771, -0.00000000000000 ] + - [ 0.44505689813369, 0.00000000000000 ] + - [ 0.03482362115337, 0.00000000000000 ] + - # 2 + frequency: 686.2613363265 + eigenvector: + - # atom 1 + - [ -0.38281840861924, 0.00000000000000 ] + - [ -0.44044004732164, -0.00000000000000 ] + - [ -0.39932745486285, -0.00000000000000 ] + - # atom 2 + - [ -0.38281857287157, -0.00000000000000 ] + - [ -0.44044023629716, -0.00000000000000 ] + - [ -0.39932762619857, -0.00000000000000 ] + - # 3 + frequency: 686.2613363265 + eigenvector: + - # atom 1 + - [ 0.22964803978127, 0.00000000000000 ] + - [ 0.32853748276485, 0.00000000000000 ] + - [ -0.58251582443127, -0.00000000000000 ] + - # atom 2 + - [ 0.22964813831422, 0.00000000000000 ] + - [ 0.32853762372738, 0.00000000000000 ] + - [ -0.58251607436593, -0.00000000000000 ] + - # 4 + frequency: 1091.0078782863 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.70132575332383, -0.00000000000000 ] + - [ 0.09023526059736, -0.00000000000000 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.70132545241263, -0.00000000000000 ] + - [ -0.09023522188097, 0.00000000000000 ] + - # 5 + frequency: 1091.0078782863 + eigenvector: + - # atom 1 + - [ 0.70710693288237, 0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.70710662949069, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # 6 + frequency: 1091.0078782863 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.09023526059736, -0.00000000000000 ] + - [ 0.70132575332383, -0.00000000000000 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.09023522188097, 0.00000000000000 ] + - [ -0.70132545241263, -0.00000000000000 ] + +- q-position: [ 0.1666667, 0.3333333, 0.6666667 ] + dynamical_matrix: + - [ 0.6682917038, 0.0000000000, -0.2049982437, 0.0000000000, -0.1065905584, 0.0000000000, 0.1816756629, 0.0000000000, 0.6833698304, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.1912168382, 0.0121298316, -0.3119437657, 0.0669417426, -0.5989339345, -0.0526939151, -0.2033019468, 0.0391274504, 0.0540483561, -0.0104021354, -0.6699529255, 0.0726042770 ] + - [ -0.1144944021, -0.0597147127, -0.4932420832, -0.3360022114, 0.2307718628, 0.2718159710, -0.6511951282, 0.0087516352, 0.1731219339, -0.0023266452, 0.2137183338, 0.0147153652 ] + - [ 0.4725539467, -0.4725539467, -0.1449557560, 0.1449557560, -0.0753709627, 0.0753709627, -0.1284639978, 0.1284639978, -0.4832150820, 0.4832150820, 0.0000000000, 0.0000000000 ] + - [ -0.1266337309, 0.1437879160, -0.1732427207, 0.2679127113, -0.4607708136, 0.3862503089, 0.1160888134, -0.1714233433, -0.0308625157, 0.0455733457, 0.4223889662, -0.5250668431 ] + - [ -0.1231845380, 0.0387351186, -0.5863646997, 0.1111854623, 0.3553835295, 0.0290225888, 0.4542758128, -0.4666524848, -0.1207704171, 0.1240607878, -0.1615268976, 0.1407162440 ] + band: + - # 1 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ 0.66829170379209, 0.00000000000000 ] + - [ -0.19121683822778, 0.01212983159866 ] + - [ -0.11449440211560, -0.05971471270147 ] + - # atom 2 + - [ 0.47255394674196, -0.47255394674344 ] + - [ -0.12663373091806, 0.14378791602281 ] + - [ -0.12318453797674, 0.03873511864239 ] + - # 2 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ -0.20499824372004, 0.00000000000000 ] + - [ -0.31194376566688, 0.06694174255842 ] + - [ -0.49324208317218, -0.33600221137231 ] + - # atom 2 + - [ -0.14495575599007, 0.14495575599053 ] + - [ -0.17324272069011, 0.26791271126024 ] + - [ -0.58636469969206, 0.11118546225149 ] + - # 3 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ -0.10659055838567, 0.00000000000000 ] + - [ -0.59893393447536, -0.05269391506455 ] + - [ 0.23077186279125, 0.27181597097765 ] + - # atom 2 + - [ -0.07537096265712, 0.07537096265735 ] + - [ -0.46077081364298, 0.38625030892524 ] + - [ 0.35538352950477, 0.02902258879407 ] + - # 4 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ 0.18167566294301, 0.00000000000000 ] + - [ -0.20330194681128, 0.03912745040786 ] + - [ -0.65119512820658, 0.00875163521613 ] + - # atom 2 + - [ -0.12846399777469, 0.12846399777509 ] + - [ 0.11608881343249, -0.17142334333868 ] + - [ 0.45427581282461, -0.46665248484386 ] + - # 5 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ 0.68336983037856, 0.00000000000000 ] + - [ 0.05404835613548, -0.01040213538280 ] + - [ 0.17312193392654, -0.00232664519129 ] + - # atom 2 + - [ -0.48321508201448, 0.48321508201600 ] + - [ -0.03086251573168, 0.04557334573537 ] + - [ -0.12077041710806, 0.12406078784755 ] + - # 6 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.66995292548849, 0.07260427695843 ] + - [ 0.21371833379847, 0.01471536518580 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.42238896620690, -0.52506684306371 ] + - [ -0.16152689756355, 0.14071624400854 ] + +- q-position: [ 0.1666667, 0.3333333, 0.8333333 ] + dynamical_matrix: + - [ 0.1444747524, -0.0000000000, 0.5063614213, 0.0000000000, 0.4719374348, 0.0000000000, -0.0709946271, 0.0000000000, 0.7018022232, 0.0000000000, -0.0493317029, 0.0000000000 ] + - [ -0.6545430054, -0.0048523243, -0.0566574156, 0.0085404462, 0.2611661187, -0.0076779544, -0.5483558326, -0.0786992010, -0.0386737299, -0.0336327818, 0.2389742812, -0.3652081635 ] + - [ 0.2168214235, 0.0605409839, -0.4784982681, -0.1065565669, 0.4470250209, 0.0957955179, 0.4172792079, -0.1181116282, 0.0479500133, -0.0504760222, 0.0816279173, -0.5481037958 ] + - [ 0.0000000000, -0.1444748144, 0.0000000000, -0.5063616386, 0.0000000000, -0.4719376373, 0.0000000000, -0.0709945966, -0.0000000000, 0.7018019221, 0.0000000000, -0.0493316818 ] + - [ -0.0048523263, 0.6545432862, 0.0085404498, 0.0566574399, -0.0076779577, -0.2611662308, 0.0786991673, -0.5483555973, 0.0336327674, -0.0386737133, 0.3652080068, 0.2389741787 ] + - [ 0.0605410099, -0.2168215165, -0.1065566126, 0.4784984734, 0.0957955590, -0.4470252127, 0.1181115775, 0.4172790289, 0.0504760006, 0.0479499927, 0.5481035606, 0.0816278823 ] + band: + - # 1 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ 0.14447475241057, -0.00000000000000 ] + - [ -0.65454300539851, -0.00485232425471 ] + - [ 0.21682142348357, 0.06054098394784 ] + - # atom 2 + - [ 0.00000000000023, -0.14447481439901 ] + - [ -0.00485232633768, 0.65454328623719 ] + - [ 0.06054100992394, -0.21682151651303 ] + - # 2 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ 0.50636142134040, 0.00000000000000 ] + - [ -0.05665741555853, 0.00854044616210 ] + - [ -0.47849826806457, -0.10655656689575 ] + - # atom 2 + - [ 0.00000000000080, -0.50636163860019 ] + - [ 0.00854044982638, 0.05665743986801 ] + - [ -0.10655661261574, 0.47849847336921 ] + - # 3 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ 0.47193743479801, 0.00000000000000 ] + - [ 0.26116611870695, -0.00767795441732 ] + - [ 0.44702502089349, 0.09579551793615 ] + - # atom 2 + - [ 0.00000000000074, -0.47193763728782 ] + - [ -0.00767795771122, -0.26116623076309 ] + - [ 0.09579555903894, -0.44702521269421 ] + - # 4 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ -0.07099462707993, 0.00000000000000 ] + - [ -0.54835583257541, -0.07869920104006 ] + - [ 0.41727920794087, -0.11811162818501 ] + - # atom 2 + - [ 0.00000000000011, -0.07099459661893 ] + - [ 0.07869916727420, -0.54835559729745 ] + - [ 0.11811157750732, 0.41727902890302 ] + - # 5 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ 0.70180222323859, 0.00000000000000 ] + - [ -0.03867372985306, -0.03363278182169 ] + - [ 0.04795001327964, -0.05047602223191 ] + - # atom 2 + - [ -0.00000000000110, 0.70180192212295 ] + - [ 0.03363276739125, -0.03867371325963 ] + - [ 0.05047600057456, 0.04794999270626 ] + - # 6 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ -0.04933170292488, 0.00000000000000 ] + - [ 0.23897428124350, -0.36520816348602 ] + - [ 0.08162791732802, -0.54810379578767 ] + - # atom 2 + - [ 0.00000000000008, -0.04933168175859 ] + - [ 0.36520800678924, 0.23897417870965 ] + - [ 0.54810356061784, 0.08162788230557 ] + +- q-position: [ 0.1666667, 0.5000000, 0.0000000 ] + dynamical_matrix: + - [ 0.0281941368, 0.0000000000, -0.7063556115, 0.0000000000, -0.0163286948, 0.0000000000, 0.2703430583, 0.0000000000, -0.6528741663, 0.0000000000, -0.0258876096, 0.0000000000 ] + - [ 0.6933371170, 0.0587652408, 0.0293009336, 0.0046572622, -0.0703569596, -0.0999986875, -0.6433265095, -0.1118945200, -0.2651497342, -0.0457212719, -0.0312676399, -0.0154386386 ] + - [ -0.1136833703, 0.0459484062, 0.0097024264, 0.0093361527, -0.6160056247, -0.3245310313, 0.0200858054, -0.0110464623, 0.0361790867, -0.0071968721, -0.7026656123, 0.0661442861 ] + - [ 0.0244168492, -0.0140970745, -0.6117221661, 0.3531779573, -0.0141410706, 0.0081643509, -0.2341238558, 0.1351714712, 0.5654053709, -0.3264369431, 0.0224193179, -0.0129437992 ] + - [ 0.6298304474, -0.2957764940, 0.0277039958, -0.0106171640, -0.1109303057, -0.0514229460, 0.6130840971, -0.2247596614, 0.2524869332, -0.0929790442, 0.0347978748, -0.0022635657 ] + - [ -0.0754785160, 0.0966342136, 0.0130706297, 0.0032341335, -0.6957423340, 0.0269507064, -0.0118715815, 0.0196094113, -0.0277335603, 0.0243222070, 0.5754538807, -0.4086152629 ] + band: + - # 1 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ 0.02819413680430, 0.00000000000000 ] + - [ 0.69333711704508, 0.05876524082728 ] + - [ -0.11368337033036, 0.04594840615311 ] + - # atom 2 + - [ 0.02441684918661, -0.01409707445064 ] + - [ 0.62983044739688, -0.29577649401229 ] + - [ -0.07547851600227, 0.09663421361907 ] + - # 2 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ -0.70635561146258, 0.00000000000000 ] + - [ 0.02930093357435, 0.00465726220353 ] + - [ 0.00970242644418, 0.00933615266286 ] + - # atom 2 + - [ -0.61172216609831, 0.35317795726569 ] + - [ 0.02770399581845, -0.01061716396222 ] + - [ 0.01307062971853, 0.00323413354521 ] + - # 3 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ -0.01632869483059, 0.00000000000000 ] + - [ -0.07035695956029, -0.09999868753984 ] + - [ -0.61600562466724, -0.32453103134352 ] + - # atom 2 + - [ -0.01414107060131, 0.00816435091829 ] + - [ -0.11093030567796, -0.05142294603808 ] + - [ -0.69574233402328, 0.02695070643689 ] + - # 4 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ 0.27034305834512, 0.00000000000000 ] + - [ -0.64332650949096, -0.11189452002307 ] + - [ 0.02008580543744, -0.01104646232193 ] + - # atom 2 + - [ -0.23412385581038, 0.13517147117567 ] + - [ 0.61308409710849, -0.22475966142538 ] + - [ -0.01187158150972, 0.01960941129782 ] + - # 5 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ -0.65287416628804, 0.00000000000000 ] + - [ -0.26514973416944, -0.04572127194989 ] + - [ 0.03617908674079, -0.00719687208205 ] + - # atom 2 + - [ 0.56540537088697, -0.32643694308246 ] + - [ 0.25248693324020, -0.09297904418900 ] + - [ -0.02773356026285, 0.02432220698552 ] + - # 6 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ -0.02588760955768, 0.00000000000000 ] + - [ -0.03126763987628, -0.01543863863882 ] + - [ -0.70266561233246, 0.06614428607750 ] + - # atom 2 + - [ 0.02241931790096, -0.01294379922515 ] + - [ 0.03479787483825, -0.00226356570585 ] + - [ 0.57545388070246, -0.40861526290347 ] + +- q-position: [ 0.1666667, 0.5000000, 0.1666667 ] + dynamical_matrix: + - [ -0.0228596700, 0.0000000000, 0.1946153954, 0.0000000000, -0.6794130537, 0.0000000000, 0.7071069126, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.0825990436, -0.0337131017, 0.6708839892, 0.0746863146, 0.1893931317, 0.0225279408, 0.0000000000, -0.0000000000, -0.6964216806, 0.1196142968, 0.0081536545, -0.0249592954 ] + - [ 0.6027162337, -0.3581217895, -0.0803821469, 0.0000000000, -0.0433042865, 0.0120494387, 0.0000000000, 0.0000000000, -0.0145257947, -0.0218734953, -0.7030631923, 0.0708017293 ] + - [ -0.0220807538, 0.0059165202, 0.1879841064, -0.0503701895, -0.6562628592, 0.1758451031, -0.6830125750, 0.1830126679, 0.0000000000, -0.0000000000, -0.0000000000, 0.0000000000 ] + - [ 0.0710589830, -0.0539425812, 0.6673546602, -0.1014961510, 0.1887704474, -0.0272582398, -0.0000000000, 0.0000000000, 0.6417329908, -0.2957856230, -0.0014158839, 0.0262191394 ] + - [ 0.4894906183, -0.5019137120, -0.0776432205, 0.0208044382, -0.0387101189, 0.0228468466, -0.0000000000, 0.0000000000, 0.0196921101, 0.0173686153, 0.6607818135, -0.2503552699 ] + band: + - # 1 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ -0.02285966999830, 0.00000000000000 ] + - [ 0.08259904358386, -0.03371310166587 ] + - [ 0.60271623369737, -0.35812178949573 ] + - # atom 2 + - [ -0.02208075383652, 0.00591652015874 ] + - [ 0.07105898304779, -0.05394258121389 ] + - [ 0.48949061834842, -0.50191371200337 ] + - # 2 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ 0.19461539537970, 0.00000000000000 ] + - [ 0.67088398920006, 0.07468631459965 ] + - [ -0.08038214689247, 0.00000000000000 ] + - # atom 2 + - [ 0.18798410644139, -0.05037018951065 ] + - [ 0.66735466021305, -0.10149615103015 ] + - [ -0.07764322050648, 0.02080443823238 ] + - # 3 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ -0.67941305373099, 0.00000000000000 ] + - [ 0.18939313165526, 0.02252794075697 ] + - [ -0.04330428646067, 0.01204943867669 ] + - # atom 2 + - [ -0.65626285916927, 0.17584510313621 ] + - [ 0.18877044744527, -0.02725823982207 ] + - [ -0.03871011885289, 0.02284684657003 ] + - # 4 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ 0.70710691255898, 0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.68301257499636, 0.18301266788981 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # 5 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.69642168064199, 0.11961429684760 ] + - [ -0.01452579472687, -0.02187349532416 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.64173299077582, -0.29578562298301 ] + - [ 0.01969211012975, 0.01736861527050 ] + - # 6 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00815365446116, -0.02495929544421 ] + - [ -0.70306319233075, 0.07080172927442 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00141588388329, 0.02621913939483 ] + - [ 0.66078181349173, -0.25035526991079 ] + +- q-position: [ 0.1666667, 0.5000000, 0.3333333 ] + dynamical_matrix: + - [ -0.4501028533, 0.0000000000, -0.0544827890, 0.0000000000, 0.5426221822, 0.0000000000, -0.0043529521, 0.0000000000, 0.6702554106, 0.0000000000, -0.2252530819, 0.0000000000 ] + - [ 0.5449898717, 0.0000000000, -0.0193537007, -0.0000000000, 0.4501236047, 0.0000000000, -0.7012774542, 0.0000000000, 0.0247398374, 0.0000000000, 0.0871670072, 0.0000000000 ] + - [ 0.0198304492, 0.0000000000, -0.7047388491, 0.0000000000, -0.0543110791, 0.0000000000, -0.0905052402, 0.0000000000, -0.2239326675, 0.0000000000, -0.6645774420, 0.0000000000 ] + - [ -0.4501030464, -0.0000000000, -0.0544828124, -0.0000000000, 0.5426224151, 0.0000000000, 0.0043529502, 0.0000000000, -0.6702551230, -0.0000000000, 0.2252529853, 0.0000000000 ] + - [ 0.5449901055, 0.0000000000, -0.0193537090, -0.0000000000, 0.4501237978, 0.0000000000, 0.7012771534, 0.0000000000, -0.0247398268, -0.0000000000, -0.0871669698, -0.0000000000 ] + - [ 0.0198304577, 0.0000000000, -0.7047391515, 0.0000000000, -0.0543111024, 0.0000000000, 0.0905052013, -0.0000000000, 0.2239325714, 0.0000000000, 0.6645771569, 0.0000000000 ] + band: + - # 1 + frequency: 686.2613363265 + eigenvector: + - # atom 1 + - [ -0.45010285325818, 0.00000000000000 ] + - [ 0.54498987168933, 0.00000000000000 ] + - [ 0.01983044917762, 0.00000000000000 ] + - # atom 2 + - [ -0.45010304637963, -0.00000000000000 ] + - [ 0.54499010552307, 0.00000000000000 ] + - [ 0.01983045768609, 0.00000000000000 ] + - # 2 + frequency: 686.2613363265 + eigenvector: + - # atom 1 + - [ -0.05448278898313, 0.00000000000000 ] + - [ -0.01935370066843, -0.00000000000000 ] + - [ -0.70473884910990, 0.00000000000000 ] + - # atom 2 + - [ -0.05448281235956, -0.00000000000000 ] + - [ -0.01935370897234, -0.00000000000000 ] + - [ -0.70473915148565, 0.00000000000000 ] + - # 3 + frequency: 686.2613363265 + eigenvector: + - # atom 1 + - [ 0.54262218224392, 0.00000000000000 ] + - [ 0.45012360468673, 0.00000000000000 ] + - [ -0.05431107907561, 0.00000000000000 ] + - # atom 2 + - [ 0.54262241506178, 0.00000000000000 ] + - [ 0.45012379781709, 0.00000000000000 ] + - [ -0.05431110237836, 0.00000000000000 ] + - # 4 + frequency: 1091.0078782863 + eigenvector: + - # atom 1 + - [ -0.00435295207986, 0.00000000000000 ] + - [ -0.70127745424909, 0.00000000000000 ] + - [ -0.09050524018211, 0.00000000000000 ] + - # atom 2 + - [ 0.00435295021218, 0.00000000000000 ] + - [ 0.70127715335861, 0.00000000000000 ] + - [ 0.09050520134989, -0.00000000000000 ] + - # 5 + frequency: 1091.0078782863 + eigenvector: + - # atom 1 + - [ 0.67025541058906, 0.00000000000000 ] + - [ 0.02473983736952, 0.00000000000000 ] + - [ -0.22393266745460, 0.00000000000000 ] + - # atom 2 + - [ -0.67025512300892, -0.00000000000000 ] + - [ -0.02473982675464, -0.00000000000000 ] + - [ 0.22393257137393, 0.00000000000000 ] + - # 6 + frequency: 1091.0078782863 + eigenvector: + - # atom 1 + - [ -0.22525308192030, 0.00000000000000 ] + - [ 0.08716700717107, 0.00000000000000 ] + - [ -0.66457744204611, 0.00000000000000 ] + - # atom 2 + - [ 0.22525298527309, 0.00000000000000 ] + - [ -0.08716696977115, -0.00000000000000 ] + - [ 0.66457715690217, 0.00000000000000 ] + +- q-position: [ 0.1666667, 0.5000000, 0.5000000 ] + dynamical_matrix: + - [ 0.0813307556, 0.0000000000, 0.3879437452, 0.0000000000, 0.5855634783, -0.0000000000, -0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, 0.7071070439, 0.0000000000 ] + - [ -0.0531980041, 0.0294909708, -0.5827703452, 0.0338616724, 0.3934820950, -0.0265299110, -0.5900274003, -0.0115976448, -0.3894794622, 0.0062675085, -0.0000000000, 0.0000000000 ] + - [ -0.6752847075, -0.1835095515, 0.0818746052, 0.0450326530, 0.0395493835, -0.0043465238, -0.3891180284, -0.0179079070, 0.5901104004, 0.0060459700, 0.0000000000, 0.0000000000 ] + - [ 0.0785595357, 0.0210499641, 0.3747251611, 0.1004073043, 0.5656113070, 0.1515550929, -0.0000000000, -0.0000000000, -0.0000000000, -0.0000000000, -0.6830124481, -0.1830126339 ] + - [ -0.0590181949, 0.0147174447, -0.5716773978, -0.1181242881, 0.3869412515, 0.0762147905, 0.5669205915, 0.1639126712, 0.3778301412, 0.0947506838, -0.0000000000, -0.0000000000 ] + - [ -0.6047796216, -0.3520334199, 0.0674295375, 0.0646889578, 0.0393267633, 0.0060377186, 0.3712239698, 0.1180087787, -0.5684376415, -0.1585716511, -0.0000000000, -0.0000000000 ] + band: + - # 1 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ 0.08133075561070, 0.00000000000000 ] + - [ -0.05319800413197, 0.02949097082871 ] + - [ -0.67528470745086, -0.18350955150442 ] + - # atom 2 + - [ 0.07855953569784, 0.02104996414804 ] + - [ -0.05901819486678, 0.01471744467229 ] + - [ -0.60477962158181, -0.35203341993915 ] + - # 2 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ 0.38794374522080, 0.00000000000000 ] + - [ -0.58277034524304, 0.03386167244074 ] + - [ 0.08187460516853, 0.04503265304179 ] + - # atom 2 + - [ 0.37472516113472, 0.10040730430988 ] + - [ -0.57167739783691, -0.11812428812292 ] + - [ 0.06742953750133, 0.06468895780117 ] + - # 3 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ 0.58556347833386, -0.00000000000000 ] + - [ 0.39348209499990, -0.02652991100383 ] + - [ 0.03954938345484, -0.00434652379596 ] + - # atom 2 + - [ 0.56561130699086, 0.15155509293843 ] + - [ 0.38694125153250, 0.07621479052463 ] + - [ 0.03932676325708, 0.00603771855805 ] + - # 4 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.59002740025537, -0.01159764482857 ] + - [ -0.38911802840200, -0.01790790697592 ] + - # atom 2 + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.56692059145489, 0.16391267117022 ] + - [ 0.37122396984785, 0.11800877868738 ] + - # 5 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.38947946222726, 0.00626750850688 ] + - [ 0.59011040040333, 0.00604597002170 ] + - # atom 2 + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.37783014115498, 0.09475068375317 ] + - [ -0.56843764148622, -0.15857165108336 ] + - # 6 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ 0.70710704393140, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.68301244809999, -0.18301263388918 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + +- q-position: [ 0.1666667, 0.5000000, 0.6666667 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 1.0000000000, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.0000000006, -0.0000000000, 0.0000000002, 0.0000000000, 0.0000000001, -0.0000000001, 0.9318426799, 0.0403371449, 0.0000000000, 0.0000000000, 0.3597007893, -0.0256413123 ] + - [ 0.0000000002, -0.0000000000, -0.0000000001, 0.0000000000, -0.0000000003, 0.0000000001, -0.3564811786, -0.0544362381, 0.0000000000, 0.0000000000, 0.9320731975, 0.0346037524 ] + - [ -0.9378295208, -0.2679512845, 0.1859803736, 0.0531372482, -0.1020558485, -0.0291588131, 0.0000000004, 0.0000000002, 0.0000000000, 0.0000000000, 0.0000000003, 0.0000000001 ] + - [ -0.1762819965, -0.0503662834, -0.9507369699, -0.1880313892, -0.1126437800, 0.1201777219, 0.0000000004, 0.0000000001, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.1180201393, -0.0337200389, -0.0577873699, -0.1413922352, 0.9792231952, 0.0522014886, -0.0000000001, -0.0000000001, 0.0000000000, 0.0000000000, 0.0000000003, 0.0000000001 ] + band: + - # 1 + frequency: 911.3869934275 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000061915, -0.00000000004576 ] + - [ 0.00000000017129, -0.00000000002621 ] + - # atom 2 + - [ -0.93782952076828, -0.26795128451625 ] + - [ -0.17628199650360, -0.05036628336439 ] + - [ -0.11802013932279, -0.03372003891789 ] + - # 2 + frequency: 911.3869934275 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000024041, 0.00000000000156 ] + - [ -0.00000000010663, 0.00000000001848 ] + - # atom 2 + - [ 0.18598037359551, 0.05313724818369 ] + - [ -0.95073696986861, -0.18803138920352 ] + - [ -0.05778736989643, -0.14139223519148 ] + - # 3 + frequency: 911.3869934275 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000011017, -0.00000000007530 ] + - [ -0.00000000029192, 0.00000000009778 ] + - # atom 2 + - [ -0.10205584850427, -0.02915881308358 ] + - [ -0.11264377999369, 0.12017772188201 ] + - [ 0.97922319518195, 0.05220148863068 ] + - # 4 + frequency: 911.3871627529 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.93184267985683, 0.04033714487650 ] + - [ -0.35648117863938, -0.05443623808033 ] + - # atom 2 + - [ 0.00000000043944, 0.00000000018489 ] + - [ 0.00000000037016, 0.00000000009358 ] + - [ -0.00000000011634, -0.00000000007184 ] + - # 5 + frequency: 911.3871627529 + eigenvector: + - # atom 1 + - [ 1.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 911.3871627529 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.35970078932566, -0.02564131234856 ] + - [ 0.93207319754541, 0.03460375235462 ] + - # atom 2 + - [ 0.00000000033043, 0.00000000012285 ] + - [ 0.00000000002455, 0.00000000001475 ] + - [ 0.00000000026572, 0.00000000010046 ] + +- q-position: [ 0.1666667, 0.5000000, 0.8333333 ] + dynamical_matrix: + - [ 0.0614392691, 0.0000000000, 0.4724955207, 0.0000000000, -0.5224680158, 0.0000000000, -0.0117916520, 0.0000000000, 0.1527402451, 0.0000000000, 0.6903127886, 0.0000000000 ] + - [ 0.2150615255, -0.1062041544, 0.4800099279, 0.0289016566, 0.4593884344, 0.0136482951, -0.6961685784, 0.0174057336, 0.1001112741, 0.0607674657, -0.0340425363, -0.0131482357 ] + - [ 0.1119517200, -0.6528099837, -0.1180789251, 0.1776517439, -0.0936201449, 0.0838931450, 0.0470440741, -0.1126700249, 0.5551797658, -0.3933589514, -0.1220368035, 0.0851109495 ] + - [ -0.0434441561, -0.0434441561, -0.3341050351, -0.3341050351, 0.3694409515, 0.3694409515, -0.0083379509, -0.0083379509, 0.1080035828, 0.1080035828, 0.4881244912, 0.4881244912 ] + - [ -0.2271693097, -0.0769738425, -0.3189819548, -0.3598550999, -0.3151861094, -0.3344877277, -0.5045728599, -0.4799574537, 0.0278202530, 0.1137583633, -0.0147744907, -0.0333688901 ] + - [ -0.5407685886, 0.3824448302, 0.2091133168, -0.0421243755, 0.1255209443, 0.0068780327, 0.1129348385, -0.0464045204, 0.6707176607, 0.1144245102, -0.1464754720, -0.0261105023 ] + band: + - # 1 + frequency: 789.2843623074 + eigenvector: + - # atom 1 + - [ 0.06143926906416, 0.00000000000000 ] + - [ 0.21506152550116, -0.10620415444700 ] + - [ 0.11195171996780, -0.65280998373418 ] + - # atom 2 + - [ -0.04344415607213, -0.04344415607213 ] + - [ -0.22716930967575, -0.07697384245799 ] + - [ -0.54076858855407, 0.38244483018560 ] + - # 2 + frequency: 789.2843623074 + eigenvector: + - # atom 1 + - [ 0.47249552071773, 0.00000000000000 ] + - [ 0.48000992793961, 0.02890165655786 ] + - [ -0.11807892507139, 0.17765174388643 ] + - # atom 2 + - [ -0.33410503507144, -0.33410503507144 ] + - [ -0.31898195479626, -0.35985509985050 ] + - [ 0.20911331682841, -0.04212437546343 ] + - # 3 + frequency: 789.2843623074 + eigenvector: + - # atom 1 + - [ -0.52246801580685, 0.00000000000000 ] + - [ 0.45938843435510, 0.01364829506951 ] + - [ -0.09362014489358, 0.08389314497640 ] + - # atom 2 + - [ 0.36944095148181, 0.36944095148181 ] + - [ -0.31518610936786, -0.33448772770251 ] + - [ 0.12552094429925, 0.00687803271348 ] + - # 4 + frequency: 1018.9617302119 + eigenvector: + - # atom 1 + - [ -0.01179165204855, 0.00000000000000 ] + - [ -0.69616857839967, 0.01740573360742 ] + - [ 0.04704407405092, -0.11267002486300 ] + - # atom 2 + - [ -0.00833795092853, -0.00833795092853 ] + - [ -0.50457285992486, -0.47995745368726 ] + - [ 0.11293483846503, -0.04640452035528 ] + - # 5 + frequency: 1018.9617302119 + eigenvector: + - # atom 1 + - [ 0.15274024509024, 0.00000000000000 ] + - [ 0.10011127406195, 0.06076746570489 ] + - [ 0.55517976582089, -0.39335895140155 ] + - # atom 2 + - [ 0.10800358279999, 0.10800358279999 ] + - [ 0.02782025301222, 0.11375836329778 ] + - [ 0.67071766071875, 0.11442451017789 ] + - # 6 + frequency: 1018.9617302119 + eigenvector: + - # atom 1 + - [ 0.69031278855975, 0.00000000000000 ] + - [ -0.03404253632498, -0.01314823570032 ] + - [ -0.12203680352530, 0.08511094954304 ] + - # atom 2 + - [ 0.48812449117820, 0.48812449117820 ] + - [ -0.01477449068011, -0.03336889011026 ] + - [ -0.14647547204820, -0.02611050234781 ] + +- q-position: [ 0.1666667, 0.6666667, 0.0000000 ] + dynamical_matrix: + - [ -0.0265041068, 0.0000000000, 0.0447167974, 0.0000000000, -0.7051934164, 0.0000000000, -0.0000000000, 0.0000000000, 0.7071069126, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.5957567917, -0.0408513389, -0.3686140214, 0.0734556403, -0.0457650900, 0.0061932360, 0.6149351691, 0.1317704253, 0.0000000000, 0.0000000000, -0.3226667284, -0.0194335009 ] + - [ 0.3122630710, 0.2125891209, 0.5324610150, 0.2705798624, 0.0220275703, 0.0091676694, -0.3081573394, -0.0976244474, 0.0000000000, -0.0000000000, -0.6212714177, -0.0976244474 ] + - [ -0.0068597702, 0.0256010108, 0.0115735631, -0.0431931255, -0.1825175545, 0.6811647866, 0.0000000000, 0.0000000000, -0.1830126679, 0.6830125750, 0.0000000000, 0.0000000000 ] + - [ 0.1147338833, -0.5860301936, -0.0244516380, 0.3750656612, -0.0058626725, 0.0458086268, -0.2864372837, 0.5598768577, -0.0000000000, 0.0000000000, 0.1022835769, -0.3066422522 ] + - [ 0.2861650584, -0.2466009432, 0.3991712769, -0.4442867893, 0.0145564488, -0.0189042386, 0.1740548987, -0.2723899653, -0.0000000000, 0.0000000000, 0.2550947553, -0.5748348277 ] + band: + - # 1 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ -0.02650410682869, 0.00000000000000 ] + - [ 0.59575679167841, -0.04085133893307 ] + - [ 0.31226307098589, 0.21258912085852 ] + - # atom 2 + - [ -0.00685977016961, 0.02560101080132 ] + - [ 0.11473388325350, -0.58603019355876 ] + - [ 0.28616505841087, -0.24660094323344 ] + - # 2 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ 0.04471679741350, 0.00000000000000 ] + - [ -0.36861402137964, 0.07345564032562 ] + - [ 0.53246101496664, 0.27057986238403 ] + - # atom 2 + - [ 0.01157356310703, -0.04319312554023 ] + - [ -0.02445163803304, 0.37506566123526 ] + - [ 0.39917127692099, -0.44428678932947 ] + - # 3 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ -0.70519341641963, 0.00000000000000 ] + - [ -0.04576508999790, 0.00619323597868 ] + - [ 0.02202757028511, 0.00916766942234 ] + - # atom 2 + - [ -0.18251755446899, 0.68116478655433 ] + - [ -0.00586267249057, 0.04580862681497 ] + - [ 0.01455644877787, -0.01890423860748 ] + - # 4 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.61493516913130, 0.13177042526527 ] + - [ -0.30815733943632, -0.09762444740480 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.28643728374512, 0.55987685768013 ] + - [ 0.17405489868457, -0.27238996525230 ] + - # 5 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ 0.70710691255898, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ -0.18301266788981, 0.68301257499636 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.32266672841009, -0.01943350088620 ] + - [ -0.62127141772179, -0.09762444740480 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.10228357692805, -0.30664225217189 ] + - [ 0.25509475532167, -0.57483482766133 ] + +- q-position: [ 0.1666667, 0.6666667, 0.1666667 ] + dynamical_matrix: + - [ 0.1276776476, -0.0000000000, -0.0411097124, 0.0000000000, -0.6942681005, 0.0000000000, -0.1159523612, 0.0000000000, 0.1974161091, 0.0000000000, -0.6690158028, 0.0000000000 ] + - [ 0.6405642506, 0.1007516123, -0.2001194073, -0.1480678707, 0.1296510496, 0.0272960207, 0.5148927586, -0.0525064276, -0.4267119772, 0.0556910109, -0.2151561275, 0.0255338467 ] + - [ 0.1377506129, -0.2103557128, 0.5717142912, -0.3308786405, -0.0085202473, -0.0190926197, 0.4663430573, -0.0347554252, 0.5225874087, -0.0523917401, 0.0733818156, -0.0094362492 ] + - [ 0.0638388512, -0.1105721337, -0.0205548650, 0.0356020706, -0.3471341992, 0.6012540700, 0.0579761557, -0.1004176474, -0.0987080122, 0.1709672922, 0.3345077579, -0.5793844321 ] + - [ 0.4075357559, -0.5043693240, -0.2282903391, 0.0992745978, 0.0884646101, -0.0986331345, -0.2119743882, 0.4721632204, 0.1651260876, -0.3973887473, 0.0854650672, -0.1990975101 ] + - [ -0.1132981333, -0.2244734828, -0.0006921629, -0.6605587035, -0.0207948262, -0.0021675602, -0.2030723604, 0.4212424664, -0.2159210338, 0.4787696363, -0.0285188640, 0.0682686118 ] + band: + - # 1 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ 0.12767764757268, -0.00000000000000 ] + - [ 0.64056425060483, 0.10075161232141 ] + - [ 0.13775061287938, -0.21035571276546 ] + - # atom 2 + - [ 0.06383885117701, -0.11057213373555 ] + - [ 0.40753575590224, -0.50436932402440 ] + - [ -0.11329813325825, -0.22447348283580 ] + - # 2 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ -0.04110971244023, 0.00000000000000 ] + - [ -0.20011940731286, -0.14806787072711 ] + - [ 0.57171429119678, -0.33087864048503 ] + - # atom 2 + - [ -0.02055486503938, 0.03560207059097 ] + - [ -0.22829033914070, 0.09927459775460 ] + - [ -0.00069216292863, -0.66055870354521 ] + - # 3 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ -0.69426810046485, 0.00000000000000 ] + - [ 0.12965104959374, 0.02729602069416 ] + - [ -0.00852024729492, -0.01909261967753 ] + - # atom 2 + - [ -0.34713419917370, 0.60125407001430 ] + - [ 0.08846461009686, -0.09863313454805 ] + - [ -0.02079482623523, -0.00216756016484 ] + - # 4 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ -0.11595236123093, 0.00000000000000 ] + - [ 0.51489275856898, -0.05250642759314 ] + - [ 0.46634305732120, -0.03475542516253 ] + - # atom 2 + - [ 0.05797615574012, -0.10041764736954 ] + - [ -0.21197438817673, 0.47216322035538 ] + - [ -0.20307236041992, 0.42124246636144 ] + - # 5 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ 0.19741610907686, 0.00000000000000 ] + - [ -0.42671197724970, 0.05569101088029 ] + - [ 0.52258740872229, -0.05239174010253 ] + - # atom 2 + - [ -0.09870801218661, 0.17096729222154 ] + - [ 0.16512608759076, -0.39738874733366 ] + - [ -0.21592103384040, 0.47876963628152 ] + - # 6 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ -0.66901580275225, 0.00000000000000 ] + - [ -0.21515612753802, 0.02553384668568 ] + - [ 0.07338181555727, -0.00943624924801 ] + - # atom 2 + - [ 0.33450775785168, -0.57938443212576 ] + - [ 0.08546506721307, -0.19909751014577 ] + - [ -0.02851886397706, 0.06826861178106 ] + +- q-position: [ 0.1666667, 0.6666667, 0.3333333 ] + dynamical_matrix: + - [ 0.6682917038, 0.0000000000, -0.2049982437, 0.0000000000, -0.1065905584, 0.0000000000, 0.1816756629, 0.0000000000, 0.6833698304, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.1912168382, 0.0121298316, -0.3119437657, 0.0669417426, -0.5989339345, -0.0526939151, -0.2033019468, 0.0391274504, 0.0540483561, -0.0104021354, -0.6699529255, 0.0726042770 ] + - [ -0.1144944021, -0.0597147127, -0.4932420832, -0.3360022114, 0.2307718628, 0.2718159710, -0.6511951282, 0.0087516352, 0.1731219339, -0.0023266452, 0.2137183338, 0.0147153652 ] + - [ 0.4725539467, -0.4725539467, -0.1449557560, 0.1449557560, -0.0753709627, 0.0753709627, -0.1284639978, 0.1284639978, -0.4832150820, 0.4832150820, 0.0000000000, 0.0000000000 ] + - [ -0.1266337309, 0.1437879160, -0.1732427207, 0.2679127113, -0.4607708136, 0.3862503089, 0.1160888134, -0.1714233433, -0.0308625157, 0.0455733457, 0.4223889662, -0.5250668431 ] + - [ -0.1231845380, 0.0387351186, -0.5863646997, 0.1111854623, 0.3553835295, 0.0290225888, 0.4542758128, -0.4666524848, -0.1207704171, 0.1240607878, -0.1615268976, 0.1407162440 ] + band: + - # 1 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ 0.66829170379209, 0.00000000000000 ] + - [ -0.19121683822778, 0.01212983159866 ] + - [ -0.11449440211560, -0.05971471270147 ] + - # atom 2 + - [ 0.47255394674196, -0.47255394674344 ] + - [ -0.12663373091806, 0.14378791602281 ] + - [ -0.12318453797674, 0.03873511864239 ] + - # 2 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ -0.20499824372004, 0.00000000000000 ] + - [ -0.31194376566688, 0.06694174255842 ] + - [ -0.49324208317218, -0.33600221137231 ] + - # atom 2 + - [ -0.14495575599007, 0.14495575599053 ] + - [ -0.17324272069011, 0.26791271126024 ] + - [ -0.58636469969206, 0.11118546225149 ] + - # 3 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ -0.10659055838567, 0.00000000000000 ] + - [ -0.59893393447536, -0.05269391506455 ] + - [ 0.23077186279125, 0.27181597097765 ] + - # atom 2 + - [ -0.07537096265712, 0.07537096265735 ] + - [ -0.46077081364298, 0.38625030892524 ] + - [ 0.35538352950477, 0.02902258879407 ] + - # 4 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ 0.18167566294301, 0.00000000000000 ] + - [ -0.20330194681128, 0.03912745040786 ] + - [ -0.65119512820658, 0.00875163521613 ] + - # atom 2 + - [ -0.12846399777469, 0.12846399777509 ] + - [ 0.11608881343249, -0.17142334333868 ] + - [ 0.45427581282461, -0.46665248484386 ] + - # 5 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ 0.68336983037856, 0.00000000000000 ] + - [ 0.05404835613548, -0.01040213538280 ] + - [ 0.17312193392654, -0.00232664519129 ] + - # atom 2 + - [ -0.48321508201448, 0.48321508201600 ] + - [ -0.03086251573168, 0.04557334573537 ] + - [ -0.12077041710806, 0.12406078784755 ] + - # 6 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.66995292548849, 0.07260427695843 ] + - [ 0.21371833379847, 0.01471536518580 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.42238896620690, -0.52506684306371 ] + - [ -0.16152689756355, 0.14071624400854 ] + +- q-position: [ 0.1666667, 0.6666667, 0.5000000 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 1.0000000000, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.0000000001, 0.0000000000, 0.0000000004, 0.0000000000, -0.0000000002, 0.0000000000, 0.9935015003, 0.0034830484, 0.0000000000, 0.0000000000, 0.1136058140, 0.0060296270 ] + - [ -0.0000000003, 0.0000000000, -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.1136685657, -0.0047004825, 0.0000000000, 0.0000000000, -0.9934742821, -0.0081371701 ] + - [ -0.1206585873, -0.0402195291, -0.9120590290, -0.3040196763, -0.2314947796, -0.0771649265, 0.0000000003, 0.0000000001, 0.0000000000, 0.0000000000, 0.0000000001, 0.0000000000 ] + - [ -0.1249082425, -0.0157565605, -0.2169249684, -0.0723083227, 0.9197599550, 0.2930978532, 0.0000000003, 0.0000000001, 0.0000000000, 0.0000000000, 0.0000000001, 0.0000000000 ] + - [ 0.9443161775, 0.2761168474, -0.1452304575, -0.0484101525, 0.0799970268, 0.0468133579, -0.0000000000, -0.0000000000, 0.0000000000, 0.0000000000, -0.0000000003, -0.0000000001 ] + band: + - # 1 + frequency: 911.3869934275 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000013689, 0.00000000000575 ] + - [ -0.00000000032831, 0.00000000000219 ] + - # atom 2 + - [ -0.12065858730103, -0.04021952910299 ] + - [ -0.12490824245405, -0.01575656045065 ] + - [ 0.94431617753365, 0.27611684738041 ] + - # 2 + frequency: 911.3869934275 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000038567, 0.00000000004957 ] + - [ -0.00000000003872, 0.00000000000202 ] + - # atom 2 + - [ -0.91205902896181, -0.30401967633895 ] + - [ -0.21692496835754, -0.07230832272954 ] + - [ -0.14523045750240, -0.04841015253825 ] + - # 3 + frequency: 911.3869934275 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000018197, 0.00000000000868 ] + - [ 0.00000000001104, 0.00000000000535 ] + - # atom 2 + - [ -0.23149477961480, -0.07716492654281 ] + - [ 0.91975995497121, 0.29309785323042 ] + - [ 0.07999702684138, 0.04681335794781 ] + - # 4 + frequency: 911.3871627529 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.99350150025405, 0.00348304839209 ] + - [ 0.11366856571324, -0.00470048247984 ] + - # atom 2 + - [ 0.00000000033145, 0.00000000005881 ] + - [ 0.00000000026027, 0.00000000007979 ] + - [ -0.00000000002304, -0.00000000000295 ] + - # 5 + frequency: 911.3871627529 + eigenvector: + - # atom 1 + - [ 1.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 911.3871627529 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.11360581395883, 0.00602962698682 ] + - [ -0.99347428205068, -0.00813717008729 ] + - # atom 2 + - [ 0.00000000010907, 0.00000000003684 ] + - [ 0.00000000009061, 0.00000000001815 ] + - [ -0.00000000030661, -0.00000000009401 ] + +- q-position: [ 0.1666667, 0.6666667, 0.6666667 ] + dynamical_matrix: + - [ 0.2421034589, 0.0000000000, 0.6462639552, 0.0000000000, 0.1540403966, 0.0000000000, 0.0262734142, 0.0000000000, -0.0262734142, 0.0000000000, 0.7061301488, 0.0000000000 ] + - [ -0.5864408224, -0.0377544499, 0.1317327874, 0.0062858587, 0.3690278691, 0.0329664111, 0.3686780681, -0.1190901931, -0.5291821980, -0.2621377675, -0.0334072334, -0.0053224582 ] + - [ -0.3093217512, -0.0191666678, 0.2540733996, 0.0199046954, -0.5797869666, -0.0533845070, -0.5703223812, -0.1547141518, -0.1980378109, -0.3336781337, 0.0138518186, -0.0066588218 ] + - [ -0.2338541574, 0.0626610326, -0.6242435089, 0.1672655441, -0.1487917080, 0.0398686180, 0.0253781505, -0.0068000549, -0.0253781505, 0.0068000549, 0.6820688405, -0.1827597950 ] + - [ 0.5762303349, -0.1153141411, -0.1288710972, 0.0280233019, -0.3649861557, 0.0636683801, 0.3252926157, -0.2104530423, -0.5789965682, -0.1162431222, -0.0336464380, 0.0035053258 ] + - [ 0.3037427925, -0.0615448266, -0.2505679590, 0.0465326099, 0.5738485583, -0.0984945082, -0.5909316472, -0.0018320995, -0.2776518857, -0.2710521685, 0.0116563908, -0.0100170350 ] + band: + - # 1 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ 0.24210345889922, 0.00000000000000 ] + - [ -0.58644082240665, -0.03775444992725 ] + - [ -0.30932175123101, -0.01916666775225 ] + - # atom 2 + - [ -0.23385415737441, 0.06266103261526 ] + - [ 0.57623033485944, -0.11531414111888 ] + - [ 0.30374279252022, -0.06154482663472 ] + - # 2 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ 0.64626395522440, 0.00000000000000 ] + - [ 0.13173278740692, 0.00628585865452 ] + - [ 0.25407339963847, 0.01990469541213 ] + - # atom 2 + - [ -0.62424350886026, 0.16726554407983 ] + - [ -0.12887109723112, 0.02802330185626 ] + - [ -0.25056795895417, 0.04653260989844 ] + - # 3 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ 0.15404039661516, 0.00000000000000 ] + - [ 0.36902786912474, 0.03296641109580 ] + - [ -0.57978696656439, -0.05338450696627 ] + - # atom 2 + - [ -0.14879170795760, 0.03986861798777 ] + - [ -0.36498615568936, 0.06366838014122 ] + - [ 0.57384855832471, -0.09849450824359 ] + - # 4 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ 0.02627341421903, 0.00000000000000 ] + - [ 0.36867806805574, -0.11909019313001 ] + - [ -0.57032238123801, -0.15471415183048 ] + - # atom 2 + - [ 0.02537815047904, -0.00680005492627 ] + - [ 0.32529261571144, -0.21045304232738 ] + - [ -0.59093164723524, -0.00183209947100 ] + - # 5 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ -0.02627341421903, 0.00000000000000 ] + - [ -0.52918219795675, -0.26213776754724 ] + - [ -0.19803781088207, -0.33367813373776 ] + - # atom 2 + - [ -0.02537815047904, 0.00680005492627 ] + - [ -0.57899656821655, -0.11624312217225 ] + - [ -0.27765188572007, -0.27105216850461 ] + - # 6 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ 0.70613014876009, 0.00000000000000 ] + - [ -0.03340723338491, -0.00532245816482 ] + - [ 0.01385181859391, -0.00665882179821 ] + - # atom 2 + - [ 0.68206884052570, -0.18275979500168 ] + - [ -0.03364643804665, 0.00350532583848 ] + - [ 0.01165639075909, -0.01001703496475 ] + +- q-position: [ 0.1666667, 0.6666667, 0.8333333 ] + dynamical_matrix: + - [ 0.2067061999, 0.0000000000, 0.6762191452, 0.0000000000, -0.0000000000, 0.0000000000, -0.2157025883, 0.0000000000, 0.6734037481, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.6740575625, 0.0000000000, 0.2060454488, -0.0000000000, 0.0564930174, 0.0000000000, -0.5603974899, 0.0000000000, -0.1795047761, 0.0000000000, -0.3920878769, 0.0000000000 ] + - [ -0.0540253172, 0.0000000000, 0.0165144215, -0.0000000000, -0.7048463127, -0.0000000000, 0.3733996000, 0.0000000000, 0.1196061952, 0.0000000000, -0.5884448244, 0.0000000000 ] + - [ -0.2067062886, 0.0000000000, -0.6762194354, 0.0000000000, 0.0000000000, 0.0000000000, -0.2157024957, 0.0000000000, 0.6734034592, -0.0000000000, 0.0000000000, -0.0000000000 ] + - [ 0.6740578517, -0.0000000000, -0.2060455372, 0.0000000000, -0.0564930416, -0.0000000000, -0.5603972494, 0.0000000000, -0.1795046991, 0.0000000000, -0.3920877087, 0.0000000000 ] + - [ 0.0540253403, -0.0000000000, -0.0165144286, 0.0000000000, 0.7048466151, 0.0000000000, 0.3733994398, -0.0000000000, 0.1196061439, -0.0000000000, -0.5884445719, 0.0000000000 ] + band: + - # 1 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ 0.20670619990080, 0.00000000000000 ] + - [ -0.67405756245128, 0.00000000000085 ] + - [ -0.05402531716249, 0.00000000000000 ] + - # atom 2 + - [ -0.20670628859031, 0.00000000000032 ] + - [ 0.67405785166289, -0.00000000000191 ] + - [ 0.05402534034263, -0.00000000000008 ] + - # 2 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ 0.67621914524233, 0.00000000000000 ] + - [ 0.20604544877056, -0.00000000000026 ] + - [ 0.01651442152690, -0.00000000000000 ] + - # atom 2 + - [ -0.67621943538139, 0.00000000000106 ] + - [ -0.20604553717656, 0.00000000000058 ] + - [ -0.01651442861259, 0.00000000000003 ] + - # 3 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.05649301738158, 0.00000000000167 ] + - [ -0.70484631265036, -0.00000000002168 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.05649304162052, -0.00000000000158 ] + - [ 0.70484661507222, 0.00000000002057 ] + - # 4 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ -0.21570258825350, 0.00000000000000 ] + - [ -0.56039748988813, 0.00000000000085 ] + - [ 0.37339959999728, 0.00000000000000 ] + - # atom 2 + - [ -0.21570249570403, 0.00000000000034 ] + - [ -0.56039724944369, 0.00000000000173 ] + - [ 0.37339943978625, -0.00000000000059 ] + - # 5 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ 0.67340374809697, 0.00000000000000 ] + - [ -0.17950477608899, 0.00000000000027 ] + - [ 0.11960619524297, 0.00000000000000 ] + - # atom 2 + - [ 0.67340345916601, -0.00000000000106 ] + - [ -0.17950469907058, 0.00000000000055 ] + - [ 0.11960614392467, -0.00000000000019 ] + - # 6 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.39208787690852, 0.00000000000251 ] + - [ -0.58844482435627, 0.00000000000289 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.39208770867909, 0.00000000000313 ] + - [ -0.58844457187782, 0.00000000000381 ] + +- q-position: [ 0.1666667, 0.8333333, 0.0000000 ] + dynamical_matrix: + - [ 0.6669829952, 0.0000000000, -0.2278663489, 0.0000000000, 0.0566611616, 0.0000000000, -0.0867582349, 0.0000000000, 0.6989561699, 0.0000000000, -0.0627168647, 0.0000000000 ] + - [ -0.2306468089, 0.0005346926, -0.6038852516, 0.0031855920, 0.2864814548, 0.0065169572, -0.6042548692, 0.2343352440, -0.0548560575, 0.0431814823, 0.2245345995, 0.1570781860 ] + - [ 0.0414838444, -0.0146428991, 0.2752790060, -0.0872394803, 0.6187272238, -0.1784710530, -0.0783153119, 0.2574934775, -0.0658420130, 0.0474489021, -0.6254487247, 0.1726014733 ] + - [ 0.0000000000, -0.6669831605, -0.0000000000, 0.2278664053, -0.0000000000, -0.0566611757, 0.0000000000, -0.0867582135, 0.0000000000, 0.6989559967, 0.0000000000, -0.0627168491 ] + - [ 0.0005346927, 0.2306468660, 0.0031855928, 0.6038854012, 0.0065169588, -0.2864815258, -0.2343351859, -0.6042547195, -0.0431814716, -0.0548560439, -0.1570781471, 0.2245345439 ] + - [ -0.0146429027, -0.0414838547, -0.0872395019, -0.2752790742, -0.1784710972, -0.6187273771, -0.2574934137, -0.0783152925, -0.0474488903, -0.0658419967, -0.1726014306, -0.6254485698 ] + band: + - # 1 + frequency: 455.6935390459 + eigenvector: + - # atom 1 + - [ 0.66698299524403, 0.00000000000000 ] + - [ -0.23064680890758, 0.00053469257448 ] + - [ 0.04148384441769, -0.01464289906730 ] + - # atom 2 + - [ 0.00000000000000, -0.66698316046793 ] + - [ 0.00053469270693, 0.23064686604301 ] + - [ -0.01464290269462, -0.04148385469400 ] + - # 2 + frequency: 455.6935390459 + eigenvector: + - # atom 1 + - [ -0.22786634889576, 0.00000000000000 ] + - [ -0.60388525159345, 0.00318559201355 ] + - [ 0.27527900604347, -0.08723948031101 ] + - # atom 2 + - [ -0.00000000000000, 0.22786640534242 ] + - [ 0.00318559280267, 0.60388540118688 ] + - [ -0.08723950192183, -0.27527907423512 ] + - # 3 + frequency: 455.6935390459 + eigenvector: + - # atom 1 + - [ 0.05666116162840, 0.00000000000000 ] + - [ 0.28648145483697, 0.00651695721943 ] + - [ 0.61872722378603, -0.17847105298314 ] + - # atom 2 + - [ -0.00000000000000, -0.05666117566441 ] + - [ 0.00651695883380, -0.28648152580366 ] + - [ -0.17847109719369, -0.61872737705609 ] + - # 4 + frequency: 1205.6517783719 + eigenvector: + - # atom 1 + - [ -0.08675823494429, 0.00000000000000 ] + - [ -0.60425486917334, 0.23433524398604 ] + - [ -0.07831531186219, 0.25749347751491 ] + - # atom 2 + - [ 0.00000000000000, -0.08675821345269 ] + - [ -0.23433518593693, -0.60425471948839 ] + - [ -0.25749341372908, -0.07831529246206 ] + - # 5 + frequency: 1205.6517783719 + eigenvector: + - # atom 1 + - [ 0.69895616987993, 0.00000000000000 ] + - [ -0.05485605745323, 0.04318148231955 ] + - [ -0.06584201304879, 0.04744890208393 ] + - # atom 2 + - [ 0.00000000000000, 0.69895599673574 ] + - [ -0.04318147162270, -0.05485604386438 ] + - [ -0.04744889032998, -0.06584199673852 ] + - # 6 + frequency: 1205.6517783719 + eigenvector: + - # atom 1 + - [ -0.06271686467980, 0.00000000000000 ] + - [ 0.22453459951553, 0.15707818604510 ] + - [ -0.62544872470521, 0.17260147333576 ] + - # atom 2 + - [ 0.00000000000000, -0.06271684914369 ] + - [ -0.15707814713397, 0.22453454389422 ] + - [ -0.17260143057923, -0.62544856977016 ] + +- q-position: [ 0.1666667, 0.8333333, 0.1666667 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071066819, 0.0000000000, -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071068805, 0.0000000000 ] + - [ -0.6710996487, 0.1675387482, -0.0217073767, 0.1452056428, 0.0000000000, 0.0000000000, 0.6996750861, 0.0592259533, 0.0717737704, -0.0423760160, 0.0000000000, 0.0000000000 ] + - [ -0.0922603949, 0.1142099314, -0.3305640520, -0.6075947483, 0.0000000000, 0.0000000000, 0.0743741584, 0.0376255952, -0.6943520808, 0.1045376843, -0.0000000000, 0.0000000000 ] + - [ 0.0000000000, -0.0000000000, -0.0000000000, 0.0000000000, -0.0506376448, 0.7052914074, -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0506376305, -0.7052912093 ] + - [ 0.1190495523, 0.6813746719, 0.1432783544, 0.0320501823, -0.0000000000, 0.0000000000, -0.1091792979, 0.6936371844, 0.0371273122, 0.0746241224, 0.0000000000, -0.0000000000 ] + - [ 0.1073097400, 0.1002023988, -0.6297074425, 0.2862040816, -0.0000000000, 0.0000000000, -0.0428550952, 0.0714887247, -0.0545450295, -0.7000553566, 0.0000000000, -0.0000000000 ] + band: + - # 1 + frequency: 530.3005566358 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.67109964869903, 0.16753874823962 ] + - [ -0.09226039494708, 0.11420993142231 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.11904955233178, 0.68137467190370 ] + - [ 0.10730973997699, 0.10020239880787 ] + - # 2 + frequency: 530.3005566358 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.02170737673551, 0.14520564281922 ] + - [ -0.33056405204733, -0.60759474828188 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.14327835438875, 0.03205018228394 ] + - [ -0.62970744246427, 0.28620408160503 ] + - # 3 + frequency: 530.3005566358 + eigenvector: + - # atom 1 + - [ -0.70710668187830, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.05063764476731, 0.70529140741645 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # 4 + frequency: 1174.7485398379 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.69967508605830, 0.05922595327716 ] + - [ 0.07437415839777, 0.03762559518999 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.10917929785092, 0.69363718436203 ] + - [ -0.04285509521038, 0.07148872472316 ] + - # 5 + frequency: 1174.7485398379 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.07177377041849, -0.04237601598418 ] + - [ -0.69435208082916, 0.10453768430808 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.03712731217048, 0.07462412236690 ] + - [ -0.05454502948790, -0.70005535664480 ] + - # 6 + frequency: 1174.7485398379 + eigenvector: + - # atom 1 + - [ -0.70710688049478, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.05063763054390, -0.70529120930992 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + +- q-position: [ 0.1666667, 0.8333333, 0.3333333 ] + dynamical_matrix: + - [ 0.1444747524, -0.0000000000, 0.5063614213, 0.0000000000, 0.4719374348, 0.0000000000, -0.0709946271, 0.0000000000, 0.7018022232, 0.0000000000, -0.0493317029, 0.0000000000 ] + - [ -0.6545430054, -0.0048523243, -0.0566574156, 0.0085404462, 0.2611661187, -0.0076779544, -0.5483558326, -0.0786992010, -0.0386737299, -0.0336327818, 0.2389742812, -0.3652081635 ] + - [ 0.2168214235, 0.0605409839, -0.4784982681, -0.1065565669, 0.4470250209, 0.0957955179, 0.4172792079, -0.1181116282, 0.0479500133, -0.0504760222, 0.0816279173, -0.5481037958 ] + - [ 0.0000000000, -0.1444748144, 0.0000000000, -0.5063616386, 0.0000000000, -0.4719376373, 0.0000000000, -0.0709945966, -0.0000000000, 0.7018019221, 0.0000000000, -0.0493316818 ] + - [ -0.0048523263, 0.6545432862, 0.0085404498, 0.0566574399, -0.0076779577, -0.2611662308, 0.0786991673, -0.5483555973, 0.0336327674, -0.0386737133, 0.3652080068, 0.2389741787 ] + - [ 0.0605410099, -0.2168215165, -0.1065566126, 0.4784984734, 0.0957955590, -0.4470252127, 0.1181115775, 0.4172790289, 0.0504760006, 0.0479499927, 0.5481035606, 0.0816278823 ] + band: + - # 1 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ 0.14447475241057, -0.00000000000000 ] + - [ -0.65454300539851, -0.00485232425471 ] + - [ 0.21682142348357, 0.06054098394784 ] + - # atom 2 + - [ 0.00000000000023, -0.14447481439901 ] + - [ -0.00485232633768, 0.65454328623719 ] + - [ 0.06054100992394, -0.21682151651303 ] + - # 2 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ 0.50636142134040, 0.00000000000000 ] + - [ -0.05665741555853, 0.00854044616210 ] + - [ -0.47849826806457, -0.10655656689575 ] + - # atom 2 + - [ 0.00000000000080, -0.50636163860019 ] + - [ 0.00854044982638, 0.05665743986801 ] + - [ -0.10655661261574, 0.47849847336921 ] + - # 3 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ 0.47193743479801, 0.00000000000000 ] + - [ 0.26116611870695, -0.00767795441732 ] + - [ 0.44702502089349, 0.09579551793615 ] + - # atom 2 + - [ 0.00000000000074, -0.47193763728782 ] + - [ -0.00767795771122, -0.26116623076309 ] + - [ 0.09579555903894, -0.44702521269421 ] + - # 4 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ -0.07099462707993, 0.00000000000000 ] + - [ -0.54835583257541, -0.07869920104006 ] + - [ 0.41727920794087, -0.11811162818501 ] + - # atom 2 + - [ 0.00000000000011, -0.07099459661893 ] + - [ 0.07869916727420, -0.54835559729745 ] + - [ 0.11811157750732, 0.41727902890302 ] + - # 5 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ 0.70180222323859, 0.00000000000000 ] + - [ -0.03867372985306, -0.03363278182169 ] + - [ 0.04795001327964, -0.05047602223191 ] + - # atom 2 + - [ -0.00000000000110, 0.70180192212295 ] + - [ 0.03363276739125, -0.03867371325963 ] + - [ 0.05047600057456, 0.04794999270626 ] + - # 6 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ -0.04933170292488, 0.00000000000000 ] + - [ 0.23897428124350, -0.36520816348602 ] + - [ 0.08162791732802, -0.54810379578767 ] + - # atom 2 + - [ 0.00000000000008, -0.04933168175859 ] + - [ 0.36520800678924, 0.23897417870965 ] + - [ 0.54810356061784, 0.08162788230557 ] + +- q-position: [ 0.1666667, 0.8333333, 0.5000000 ] + dynamical_matrix: + - [ 0.0614392691, 0.0000000000, 0.4724955207, 0.0000000000, -0.5224680158, 0.0000000000, -0.0117916520, 0.0000000000, 0.1527402451, 0.0000000000, 0.6903127886, 0.0000000000 ] + - [ 0.2150615255, -0.1062041544, 0.4800099279, 0.0289016566, 0.4593884344, 0.0136482951, -0.6961685784, 0.0174057336, 0.1001112741, 0.0607674657, -0.0340425363, -0.0131482357 ] + - [ 0.1119517200, -0.6528099837, -0.1180789251, 0.1776517439, -0.0936201449, 0.0838931450, 0.0470440741, -0.1126700249, 0.5551797658, -0.3933589514, -0.1220368035, 0.0851109495 ] + - [ -0.0434441561, -0.0434441561, -0.3341050351, -0.3341050351, 0.3694409515, 0.3694409515, -0.0083379509, -0.0083379509, 0.1080035828, 0.1080035828, 0.4881244912, 0.4881244912 ] + - [ -0.2271693097, -0.0769738425, -0.3189819548, -0.3598550999, -0.3151861094, -0.3344877277, -0.5045728599, -0.4799574537, 0.0278202530, 0.1137583633, -0.0147744907, -0.0333688901 ] + - [ -0.5407685886, 0.3824448302, 0.2091133168, -0.0421243755, 0.1255209443, 0.0068780327, 0.1129348385, -0.0464045204, 0.6707176607, 0.1144245102, -0.1464754720, -0.0261105023 ] + band: + - # 1 + frequency: 789.2843623074 + eigenvector: + - # atom 1 + - [ 0.06143926906416, 0.00000000000000 ] + - [ 0.21506152550116, -0.10620415444700 ] + - [ 0.11195171996780, -0.65280998373418 ] + - # atom 2 + - [ -0.04344415607213, -0.04344415607213 ] + - [ -0.22716930967575, -0.07697384245799 ] + - [ -0.54076858855407, 0.38244483018560 ] + - # 2 + frequency: 789.2843623074 + eigenvector: + - # atom 1 + - [ 0.47249552071773, 0.00000000000000 ] + - [ 0.48000992793961, 0.02890165655786 ] + - [ -0.11807892507139, 0.17765174388643 ] + - # atom 2 + - [ -0.33410503507144, -0.33410503507144 ] + - [ -0.31898195479626, -0.35985509985050 ] + - [ 0.20911331682841, -0.04212437546343 ] + - # 3 + frequency: 789.2843623074 + eigenvector: + - # atom 1 + - [ -0.52246801580685, 0.00000000000000 ] + - [ 0.45938843435510, 0.01364829506951 ] + - [ -0.09362014489358, 0.08389314497640 ] + - # atom 2 + - [ 0.36944095148181, 0.36944095148181 ] + - [ -0.31518610936786, -0.33448772770251 ] + - [ 0.12552094429925, 0.00687803271348 ] + - # 4 + frequency: 1018.9617302119 + eigenvector: + - # atom 1 + - [ -0.01179165204855, 0.00000000000000 ] + - [ -0.69616857839967, 0.01740573360742 ] + - [ 0.04704407405092, -0.11267002486300 ] + - # atom 2 + - [ -0.00833795092853, -0.00833795092853 ] + - [ -0.50457285992486, -0.47995745368726 ] + - [ 0.11293483846503, -0.04640452035528 ] + - # 5 + frequency: 1018.9617302119 + eigenvector: + - # atom 1 + - [ 0.15274024509024, 0.00000000000000 ] + - [ 0.10011127406195, 0.06076746570489 ] + - [ 0.55517976582089, -0.39335895140155 ] + - # atom 2 + - [ 0.10800358279999, 0.10800358279999 ] + - [ 0.02782025301222, 0.11375836329778 ] + - [ 0.67071766071875, 0.11442451017789 ] + - # 6 + frequency: 1018.9617302119 + eigenvector: + - # atom 1 + - [ 0.69031278855975, 0.00000000000000 ] + - [ -0.03404253632498, -0.01314823570032 ] + - [ -0.12203680352530, 0.08511094954304 ] + - # atom 2 + - [ 0.48812449117820, 0.48812449117820 ] + - [ -0.01477449068011, -0.03336889011026 ] + - [ -0.14647547204820, -0.02611050234781 ] + +- q-position: [ 0.1666667, 0.8333333, 0.6666667 ] + dynamical_matrix: + - [ -0.3508574911, 0.0000000000, 0.6139208470, 0.0000000000, 0.0000000000, 0.0000000000, 0.0630561934, 0.0000000000, 0.7034056250, 0.0000000000, -0.0352797065, 0.0000000000 ] + - [ 0.5927962337, -0.0000000000, 0.3387847151, -0.0000000000, -0.1838948819, 0.0000000000, 0.4626858411, -0.0000000000, -0.0146681456, 0.0000000000, 0.5345155493, -0.0000000000 ] + - [ -0.1596603638, -0.0000000000, -0.0912463470, -0.0000000000, -0.6827755545, -0.0000000000, -0.5309858223, -0.0000000000, 0.0707501712, 0.0000000000, 0.4615719709, 0.0000000000 ] + - [ 0.3508576416, -0.0000000000, -0.6139211104, 0.0000000000, -0.0000000000, 0.0000000000, 0.0630561663, -0.0000000000, 0.7034053232, -0.0000000000, -0.0352796914, 0.0000000000 ] + - [ -0.5927964880, 0.0000000000, -0.3387848605, 0.0000000000, 0.1838949608, -0.0000000000, 0.4626856426, -0.0000000000, -0.0146681393, 0.0000000000, 0.5345153200, -0.0000000000 ] + - [ 0.1596604323, 0.0000000000, 0.0912463862, 0.0000000000, 0.6827758475, 0.0000000000, -0.5309855945, 0.0000000000, 0.0707501408, -0.0000000000, 0.4615717729, -0.0000000000 ] + band: + - # 1 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ -0.35085749108399, 0.00000000000000 ] + - [ 0.59279623367913, -0.00000000000072 ] + - [ -0.15966036375938, -0.00000000000040 ] + - # atom 2 + - [ 0.35085764162316, -0.00000000000055 ] + - [ -0.59279648802470, 0.00000000000165 ] + - [ 0.15966043226337, 0.00000000000015 ] + - # 2 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ 0.61392084703155, 0.00000000000000 ] + - [ 0.33878471512796, -0.00000000000041 ] + - [ -0.09124634702508, -0.00000000000023 ] + - # atom 2 + - [ -0.61392111044087, 0.00000000000096 ] + - [ -0.33878486048717, 0.00000000000094 ] + - [ 0.09124638617530, 0.00000000000008 ] + - # 3 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.18389488193312, 0.00000000000034 ] + - [ -0.68277555453347, -0.00000000000129 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.18389496083519, -0.00000000000062 ] + - [ 0.68277584748564, 0.00000000000021 ] + - # 4 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ 0.06305619336466, 0.00000000000000 ] + - [ 0.46268584108958, -0.00000000000071 ] + - [ -0.53098582228144, -0.00000000000001 ] + - # atom 2 + - [ 0.06305616630974, -0.00000000000010 ] + - [ 0.46268564256935, -0.00000000000143 ] + - [ -0.53098559445638, 0.00000000000082 ] + - # 5 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ 0.70340562502393, 0.00000000000000 ] + - [ -0.01466814562654, 0.00000000000002 ] + - [ 0.07075017115795, 0.00000000000000 ] + - # atom 2 + - [ 0.70340532322034, -0.00000000000111 ] + - [ -0.01466813933302, 0.00000000000005 ] + - [ 0.07075014080185, -0.00000000000011 ] + - # 6 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ -0.03527970653732, 0.00000000000000 ] + - [ 0.53451554934297, -0.00000000000077 ] + - [ 0.46157197092927, 0.00000000000005 ] + - # atom 2 + - [ -0.03527969140019, 0.00000000000006 ] + - [ 0.53451532000345, -0.00000000000161 ] + - [ 0.46157177288696, -0.00000000000067 ] + +- q-position: [ 0.1666667, 0.8333333, 0.8333333 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, -0.7071066819, 0.0000000000, -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071068805, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.1431675757, -0.0770351040, 0.0000000000, 0.0000000000, 0.6613382715, 0.1902634704, -0.3925495740, 0.0423545398, 0.0000000000, 0.0000000000, -0.5830425536, 0.0645944741 ] + - [ 0.6701985081, 0.1562128589, 0.0000000000, 0.0000000000, 0.1625577637, 0.0025170308, 0.5866058794, 0.0021465453, -0.0000000000, 0.0000000000, -0.3948277790, -0.0003161944 ] + - [ -0.0000000000, -0.0000000000, 0.7052914074, -0.0506376448, 0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, -0.7052912093, 0.0506376305, -0.0000000000, 0.0000000000 ] + - [ 0.1483167107, 0.0665847591, 0.0000000000, -0.0000000000, -0.6732657271, -0.1424149721, -0.3885084954, 0.0703572066, -0.0000000000, 0.0000000000, -0.5769196819, 0.1061816965 ] + - [ -0.6796647700, -0.1078172715, 0.0000000000, -0.0000000000, -0.1623206984, 0.0091305913, 0.5852533435, -0.0398672294, -0.0000000000, 0.0000000000, -0.3938366049, 0.0279591878 ] + band: + - # 1 + frequency: 530.3005566358 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.14316757568237, -0.07703510398237 ] + - [ 0.67019850813871, 0.15621285886013 ] + - # atom 2 + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.14831671071317, 0.06658475909679 ] + - [ -0.67966477000611, -0.10781727150532 ] + - # 2 + frequency: 530.3005566358 + eigenvector: + - # atom 1 + - [ -0.70710668187830, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.70529140741645, -0.05063764476731 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 3 + frequency: 530.3005566358 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.66133827154162, 0.19026347042704 ] + - [ 0.16255776366682, 0.00251703078721 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.67326572714182, -0.14241497210092 ] + - [ -0.16232069838320, 0.00913059128102 ] + - # 4 + frequency: 1174.7485398379 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.39254957399729, 0.04235453978116 ] + - [ 0.58660587936083, 0.00214654532621 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.38850849539057, 0.07035720660143 ] + - [ 0.58525334348650, -0.03986722944242 ] + - # 5 + frequency: 1174.7485398379 + eigenvector: + - # atom 1 + - [ -0.70710688049478, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.70529120930992, 0.05063763054390 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 1174.7485398379 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.58304255357341, 0.06459447406807 ] + - [ -0.39482777904632, -0.00031619436786 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.57691968191633, 0.10618169645994 ] + - [ -0.39383660485872, 0.02795918784145 ] + +- q-position: [ 0.3333333, 0.0000000, 0.0000000 ] + dynamical_matrix: + - [ 0.2379041742, 0.0000000000, -0.1318732231, 0.0000000000, 0.6526951175, 0.0000000000, -0.0112320934, 0.0000000000, -0.7066521019, 0.0000000000, 0.0227329594, 0.0000000000 ] + - [ -0.6598049163, -0.0532368856, 0.0274362089, 0.0091430402, 0.2460389863, 0.0212518818, -0.4618170971, 0.0515751878, -0.0097981892, -0.0004368561, -0.5327543813, 0.0119030721 ] + - [ -0.0714792038, -0.0107467811, -0.6741242655, -0.1653162014, -0.1101490371, -0.0294840205, 0.5322304296, 0.0258789314, -0.0232530515, -0.0024591889, -0.4598501936, -0.0636571958 ] + - [ 0.2336173270, -0.0449596756, -0.1294969707, 0.0249217036, 0.6409340619, -0.1233478177, 0.0110296937, -0.0021226655, 0.6939183937, -0.1335446571, -0.0223233168, 0.0042961243 ] + - [ -0.6579765761, 0.0724138452, 0.0286697026, 0.0037933321, 0.2456217854, -0.0256280714, 0.4437484678, -0.1379210182, 0.0097041861, -0.0014226991, 0.5209048014, -0.1123696676 ] + - [ -0.0722221557, 0.0029551711, -0.6932189076, -0.0349397856, -0.1137361953, -0.0081365243, -0.5275304168, 0.0751694697, 0.0232987797, -0.0019795375, 0.4635938748, -0.0243933858 ] + band: + - # 1 + frequency: 530.3005566345 + eigenvector: + - # atom 1 + - [ 0.23790417424188, 0.00000000000000 ] + - [ -0.65980491629714, -0.05323688563252 ] + - [ -0.07147920375572, -0.01074678109738 ] + - # atom 2 + - [ 0.23361732703618, -0.04495967555040 ] + - [ -0.65797657613552, 0.07241384518358 ] + - [ -0.07222215569016, 0.00295517107880 ] + - # 2 + frequency: 530.3005566345 + eigenvector: + - # atom 1 + - [ -0.13187322309151, 0.00000000000000 ] + - [ 0.02743620892635, 0.00914304016206 ] + - [ -0.67412426553950, -0.16531620143099 ] + - # atom 2 + - [ -0.12949697072134, 0.02492170363498 ] + - [ 0.02866970255711, 0.00379333214668 ] + - [ -0.69321890761552, -0.03493978557232 ] + - # 3 + frequency: 530.3005566345 + eigenvector: + - # atom 1 + - [ 0.65269511754470, 0.00000000000000 ] + - [ 0.24603898628357, 0.02125188180175 ] + - [ -0.11014903709770, -0.02948402050503 ] + - # atom 2 + - [ 0.64093406186025, -0.12334781771549 ] + - [ 0.24562178540630, -0.02562807144715 ] + - [ -0.11373619527454, -0.00813652428223 ] + - # 4 + frequency: 1174.7485398385 + eigenvector: + - # atom 1 + - [ -0.01123209340979, 0.00000000000000 ] + - [ -0.46181709713961, 0.05157518782085 ] + - [ 0.53223042962942, 0.02587893135262 ] + - # atom 2 + - [ 0.01102969367259, -0.00212266553698 ] + - [ 0.44374846777199, -0.13792101816967 ] + - [ -0.52753041677851, 0.07516946970677 ] + - # 5 + frequency: 1174.7485398385 + eigenvector: + - # atom 1 + - [ -0.70665210186869, 0.00000000000000 ] + - [ -0.00979818916998, -0.00043685608818 ] + - [ -0.02325305148083, -0.00245918892909 ] + - # atom 2 + - [ 0.69391839369080, -0.13354465713052 ] + - [ 0.00970418607443, -0.00142269914087 ] + - [ 0.02329877974014, -0.00197953752928 ] + - # 6 + frequency: 1174.7485398385 + eigenvector: + - # atom 1 + - [ 0.02273295944759, 0.00000000000000 ] + - [ -0.53275438126332, 0.01190307205395 ] + - [ -0.45985019358197, -0.06365719582931 ] + - # atom 2 + - [ -0.02232331675232, 0.00429612431204 ] + - [ 0.52090480142679, -0.11236966763457 ] + - [ 0.46359387482666, -0.02439338581317 ] + +- q-position: [ 0.3333333, 0.0000000, 0.1666667 ] + dynamical_matrix: + - [ -0.4998383540, 0.0000000000, -0.4998383540, 0.0000000000, -0.0179749653, 0.0000000000, -0.0153003354, 0.0000000000, -0.1025389984, 0.0000000000, 0.6994653630, 0.0000000000 ] + - [ 0.4984492589, -0.0141299265, -0.4997786670, 0.0140413113, 0.0369674789, 0.0024641624, 0.3164979320, 0.1535646807, -0.6074693838, 0.0210075027, -0.0821295531, 0.0064387454 ] + - [ 0.0388422220, 0.0012011284, -0.0135706424, 0.0012011284, -0.7027387578, -0.0668006875, 0.5851265666, 0.1834118022, 0.3404713623, -0.0640685436, 0.0627110755, -0.0053801981 ] + - [ -0.4985551759, 0.0357946512, -0.4985551759, 0.0357946512, -0.0179288202, 0.0012872314, 0.0152610480, -0.0010956940, 0.1022757042, -0.0073430652, -0.6976693133, 0.0500904030 ] + - [ 0.4961577682, -0.0497888270, -0.4974901094, 0.0497956415, 0.0370490412, -0.0001894954, -0.3266823830, -0.1305051846, 0.6044051585, -0.0644559097, 0.0814575711, -0.0123037079 ] + - [ 0.0388285226, -0.0015835420, -0.0134497883, 0.0021698718, -0.7057184578, -0.0163043507, -0.5967586718, -0.1410385214, -0.3350090151, 0.0882860079, -0.0621647604, 0.0098572746 ] + band: + - # 1 + frequency: 530.3005566346 + eigenvector: + - # atom 1 + - [ -0.49983835396028, 0.00000000000000 ] + - [ 0.49844925892476, -0.01412992646047 ] + - [ 0.03884222204609, 0.00120112835444 ] + - # atom 2 + - [ -0.49855517587383, 0.03579465115687 ] + - [ 0.49615776819438, -0.04978882696179 ] + - [ 0.03882852258172, -0.00158354200719 ] + - # 2 + frequency: 530.3005566346 + eigenvector: + - # atom 1 + - [ -0.49983835396028, 0.00000000000000 ] + - [ -0.49977866701094, 0.01404131134407 ] + - [ -0.01357064237264, 0.00120112835444 ] + - # atom 2 + - [ -0.49855517587383, 0.03579465115687 ] + - [ -0.49749010938852, 0.04979564151238 ] + - [ -0.01344978825875, 0.00216987183778 ] + - # 3 + frequency: 530.3005566346 + eigenvector: + - # atom 1 + - [ -0.01797496529879, 0.00000000000000 ] + - [ 0.03696747885138, 0.00246416241585 ] + - [ -0.70273875782137, -0.06680068746719 ] + - # atom 2 + - [ -0.01792882021730, 0.00128723137656 ] + - [ 0.03704904117042, -0.00018949542841 ] + - [ -0.70571845779555, -0.01630435066357 ] + - # 4 + frequency: 1174.7485398384 + eigenvector: + - # atom 1 + - [ -0.01530033539597, 0.00000000000000 ] + - [ 0.31649793195528, 0.15356468065201 ] + - [ 0.58512656658578, 0.18341180218196 ] + - # atom 2 + - [ 0.01526104801402, -0.00109569395001 ] + - [ -0.32668238297234, -0.13050518461052 ] + - [ -0.59675867179733, -0.14103852135214 ] + - # 5 + frequency: 1174.7485398384 + eigenvector: + - # atom 1 + - [ -0.10253899838162, 0.00000000000000 ] + - [ -0.60746938380916, 0.02100750272667 ] + - [ 0.34047136228599, -0.06406854361370 ] + - # atom 2 + - [ 0.10227570423215, -0.00734306518510 ] + - [ 0.60440515847448, -0.06445590968421 ] + - [ -0.33500901509458, 0.08828600792896 ] + - # 6 + frequency: 1174.7485398384 + eigenvector: + - # atom 1 + - [ 0.69946536296712, 0.00000000000000 ] + - [ -0.08212955307545, 0.00643874542685 ] + - [ 0.06271107549660, -0.00538019807727 ] + - # atom 2 + - [ -0.69766931326185, 0.05009040302768 ] + - [ 0.08145757110478, -0.01230370790305 ] + - [ -0.06216476038372, 0.00985727458249 ] + +- q-position: [ 0.3333333, 0.0000000, 0.3333333 ] + dynamical_matrix: + - [ -0.1872854841, 0.0000000000, 0.0350804043, 0.0000000000, 0.6809503116, 0.0000000000, -0.0207767948, 0.0000000000, 0.0544228494, 0.0000000000, -0.7047032454, 0.0000000000 ] + - [ 0.6810025056, 0.0000000000, -0.0256429955, 0.0000000000, 0.1886208853, 0.0000000000, -0.2220029761, 0.0000000000, 0.6688257800, 0.0000000000, 0.0581974260, 0.0000000000 ] + - [ 0.0340521514, 0.0000000000, 0.7057702291, 0.0000000000, -0.0269934986, 0.0000000000, 0.6710314368, 0.0000000000, 0.2229583262, 0.0000000000, -0.0025654133, 0.0000000000 ] + - [ -0.1872855537, 0.0000000000, 0.0350804173, 0.0000000000, 0.6809505646, 0.0000000000, 0.0207767871, 0.0000000000, -0.0544228292, 0.0000000000, 0.7047029835, 0.0000000000 ] + - [ 0.6810027586, 0.0000000000, -0.0256430051, 0.0000000000, 0.1886209553, 0.0000000000, 0.2220028936, 0.0000000000, -0.6688255315, 0.0000000000, -0.0581974044, 0.0000000000 ] + - [ 0.0340521641, 0.0000000000, 0.7057704913, 0.0000000000, -0.0269935087, 0.0000000000, -0.6710311875, 0.0000000000, -0.2229582434, 0.0000000000, 0.0025654123, 0.0000000000 ] + band: + - # 1 + frequency: 644.4479832027 + eigenvector: + - # atom 1 + - [ -0.18728548410975, 0.00000000000000 ] + - [ 0.68100250560192, 0.00000000000000 ] + - [ 0.03405215142971, 0.00000000000000 ] + - # atom 2 + - [ -0.18728555370082, 0.00000000000000 ] + - [ 0.68100275864710, 0.00000000000000 ] + - [ 0.03405216408272, 0.00000000000000 ] + - # 2 + frequency: 644.4479832027 + eigenvector: + - # atom 1 + - [ 0.03508040429902, 0.00000000000000 ] + - [ -0.02564299553809, 0.00000000000000 ] + - [ 0.70577022905855, 0.00000000000000 ] + - # atom 2 + - [ 0.03508041733411, 0.00000000000000 ] + - [ -0.02564300506645, 0.00000000000000 ] + - [ 0.70577049130686, 0.00000000000000 ] + - # 3 + frequency: 644.4479832027 + eigenvector: + - # atom 1 + - [ 0.68095031161407, 0.00000000000000 ] + - [ 0.18862088525677, 0.00000000000000 ] + - [ -0.02699349864240, 0.00000000000000 ] + - # atom 2 + - [ 0.68095056463986, 0.00000000000000 ] + - [ 0.18862095534404, 0.00000000000000 ] + - [ -0.02699350867257, 0.00000000000000 ] + - # 4 + frequency: 1116.2166497439 + eigenvector: + - # atom 1 + - [ -0.02077679482572, 0.00000000000000 ] + - [ -0.22200297606935, 0.00000000000000 ] + - [ 0.67103143682082, 0.00000000000000 ] + - # atom 2 + - [ 0.02077678710554, 0.00000000000000 ] + - [ 0.22200289357807, 0.00000000000000 ] + - [ -0.67103118748076, 0.00000000000000 ] + - # 5 + frequency: 1116.2166497439 + eigenvector: + - # atom 1 + - [ 0.05442284940885, 0.00000000000000 ] + - [ 0.66882578001254, 0.00000000000000 ] + - [ 0.22295832624401, 0.00000000000000 ] + - # atom 2 + - [ -0.05442282918656, 0.00000000000000 ] + - [ -0.66882553149205, 0.00000000000000 ] + - [ -0.22295824339775, 0.00000000000000 ] + - # 6 + frequency: 1116.2166497439 + eigenvector: + - # atom 1 + - [ -0.70470324537900, 0.00000000000000 ] + - [ 0.05819742602266, 0.00000000000000 ] + - [ -0.00256541328944, 0.00000000000000 ] + - # atom 2 + - [ 0.70470298352725, 0.00000000000000 ] + - [ -0.05819740439782, 0.00000000000000 ] + - [ 0.00256541233619, 0.00000000000000 ] + +- q-position: [ 0.3333333, 0.0000000, 0.5000000 ] + dynamical_matrix: + - [ -0.1072503144, 0.0000000000, -0.3924591309, 0.0000000000, 0.5783362595, 0.0000000000, -0.4269054457, 0.0000000000, 0.2033764217, 0.0000000000, -0.5257282027, 0.0000000000 ] + - [ -0.2714895011, 0.0074752007, -0.5157008220, 0.0050475904, -0.4003014284, 0.0048115443, 0.5421286164, 0.0108710312, -0.0311222583, 0.0216452103, -0.4522625777, -0.0004541834 ] + - [ 0.6396308885, 0.0748792168, -0.2804542145, -0.0367161620, -0.0716991243, -0.0110295237, -0.1259590183, -0.0886838301, -0.5942697623, -0.3225596722, -0.1276094123, -0.0527676122 ] + - [ -0.1035959256, 0.0277584446, -0.3790866920, 0.1015759730, 0.5586303445, -0.1496845497, 0.4123586889, -0.1104911777, -0.1964463922, 0.0526376522, 0.5078140712, -0.1360683703 ] + - [ -0.2603041899, 0.0774872005, -0.4968226993, 0.1383488950, -0.3854164551, 0.1082533089, -0.5264692704, 0.1298125045, 0.0244595822, -0.0289626793, 0.4369693307, -0.1166153744 ] + - [ 0.6372166354, -0.0932209557, -0.2804010192, 0.0371218305, -0.0721107403, 0.0079034030, 0.1446200256, 0.0530613696, 0.6575046089, 0.1577602683, 0.1369183882, 0.0179418399 ] + band: + - # 1 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ -0.10725031444698, 0.00000000000000 ] + - [ -0.27148950114521, 0.00747520071284 ] + - [ 0.63963088848544, 0.07487921681739 ] + - # atom 2 + - [ -0.10359592558973, 0.02775844460098 ] + - [ -0.26030418985824, 0.07748720045209 ] + - [ 0.63721663542538, -0.09322095567757 ] + - # 2 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ -0.39245913090475, 0.00000000000000 ] + - [ -0.51570082202463, 0.00504759037341 ] + - [ -0.28045421451213, -0.03671616195923 ] + - # atom 2 + - [ -0.37908669202380, 0.10157597298938 ] + - [ -0.49682269932754, 0.13834889503207 ] + - [ -0.28040101924826, 0.03712183050378 ] + - # 3 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ 0.57833625949193, 0.00000000000000 ] + - [ -0.40030142842663, 0.00481154434370 ] + - [ -0.07169912431631, -0.01102952367031 ] + - # atom 2 + - [ 0.55863034447125, -0.14968454966891 ] + - [ -0.38541645512910, 0.10825330885361 ] + - [ -0.07211074027314, 0.00790340299890 ] + - # 4 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ -0.42690544569289, 0.00000000000000 ] + - [ 0.54212861636465, 0.01087103121297 ] + - [ -0.12595901833022, -0.08868383006698 ] + - # atom 2 + - [ 0.41235868893170, -0.11049117769144 ] + - [ -0.52646927038642, 0.12981250453271 ] + - [ 0.14462002559807, 0.05306136955674 ] + - # 5 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ 0.20337642173954, 0.00000000000000 ] + - [ -0.03112225830955, 0.02164521029063 ] + - [ -0.59426976232223, -0.32255967224142 ] + - # atom 2 + - [ -0.19644639222632, 0.05263765215316 ] + - [ 0.02445958223789, -0.02896267928854 ] + - [ 0.65750460894001, 0.15776026827910 ] + - # 6 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ -0.52572820268231, 0.00000000000000 ] + - [ -0.45226257771671, -0.00045418337306 ] + - [ -0.12760941225430, -0.05276761222986 ] + - # atom 2 + - [ 0.50781407119471, -0.13606837028207 ] + - [ 0.43696933065151, -0.11661537438726 ] + - [ 0.13691838823208, 0.01794183988504 ] + +- q-position: [ 0.3333333, 0.0000000, 0.6666667 ] + dynamical_matrix: + - [ -0.0000000000, 0.0000000000, -0.5594580618, 0.0000000000, 0.4324422568, 0.0000000000, 0.1114580018, 0.0000000000, 0.0914163194, 0.0000000000, 0.6922575691, 0.0000000000 ] + - [ 0.3687961921, 0.0115806503, 0.3688849850, -0.0032069854, 0.4772329149, -0.0041489327, 0.3246258803, -0.1666504663, 0.5765224700, 0.1337810474, -0.1283997722, 0.0091653126 ] + - [ -0.5961072742, -0.0922550991, 0.2242034695, 0.0255478535, 0.2900559243, 0.0330517020, -0.3675145215, -0.4683548033, -0.0028375108, 0.3759785228, 0.0595469531, 0.0257582128 ] + - [ -0.0000000000, 0.0000000000, -0.0000000000, 0.5594584776, 0.0000000000, -0.4324425782, -0.0000000000, 0.1114579189, 0.0000000000, 0.0914162515, -0.0000000000, 0.6922570546 ] + - [ 0.0115806589, -0.3687964662, -0.0032069878, -0.3688852592, -0.0041489358, -0.4772332696, 0.1666503425, 0.3246256390, -0.1337809480, 0.5765220416, -0.0091653058, -0.1283996768 ] + - [ -0.0922551677, 0.5961077172, 0.0255478725, -0.2242036361, 0.0330517265, -0.2900561398, 0.4683544553, -0.3675142484, -0.3759782434, -0.0028375087, -0.0257581936, 0.0595469088 ] + band: + - # 1 + frequency: 789.2843623064 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.36879619210861, 0.01158065028725 ] + - [ -0.59610727418210, -0.09225509912687 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.01158065889347, -0.36879646618137 ] + - [ -0.09225516768671, 0.59610771718224 ] + - # 2 + frequency: 789.2843623064 + eigenvector: + - # atom 1 + - [ -0.55945806182241, 0.00000000000000 ] + - [ 0.36888498501947, -0.00320698540644 ] + - [ 0.22420346950844, 0.02554785346516 ] + - # atom 2 + - [ -0.00000000000000, 0.55945847758651 ] + - [ -0.00320698778973, -0.36888525915822 ] + - [ 0.02554787245117, -0.22420363612639 ] + - # 3 + frequency: 789.2843623064 + eigenvector: + - # atom 1 + - [ 0.43244225682108, 0.00000000000000 ] + - [ 0.47723291491324, -0.00414893274531 ] + - [ 0.29005592429176, 0.03305170195070 ] + - # atom 2 + - [ 0.00000000000000, -0.43244257819274 ] + - [ -0.00414893582861, -0.47723326957129 ] + - [ 0.03305172651324, -0.29005613984829 ] + - # 4 + frequency: 1018.9617302127 + eigenvector: + - # atom 1 + - [ 0.11145800175078, 0.00000000000000 ] + - [ 0.32462588026706, -0.16665046631693 ] + - [ -0.36751452153582, -0.46835480334956 ] + - # atom 2 + - [ -0.00000000000000, 0.11145791892026 ] + - [ 0.16665034246988, 0.32462563901987 ] + - [ 0.46835445528957, -0.36751424841574 ] + - # 5 + frequency: 1018.9617302127 + eigenvector: + - # atom 1 + - [ 0.09141631938728, 0.00000000000000 ] + - [ 0.57652246999734, 0.13378104740420 ] + - [ -0.00283751083948, 0.37597852279474 ] + - # atom 2 + - [ 0.00000000000000, 0.09141625145082 ] + - [ -0.13378094798421, 0.57652204155206 ] + - [ -0.37597824338461, -0.00283750873077 ] + - # 6 + frequency: 1018.9617302127 + eigenvector: + - # atom 1 + - [ 0.69225756909752, 0.00000000000000 ] + - [ -0.12839977220943, 0.00916531258347 ] + - [ 0.05954695307367, 0.02575821278835 ] + - # atom 2 + - [ -0.00000000000000, 0.69225705464318 ] + - [ -0.00916530577223, -0.12839967678855 ] + - [ -0.02575819364602, 0.05954690882108 ] + +- q-position: [ 0.3333333, 0.0000000, 0.8333333 ] + dynamical_matrix: + - [ -0.1466510297, 0.0000000000, -0.2135794023, 0.0000000000, 0.6579339850, 0.0000000000, 0.0000000000, 0.0000000000, 0.7071069126, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ 0.6440821288, 0.0115501312, 0.1996152315, 0.0391158829, 0.2083628637, 0.0152723309, 0.6510051324, 0.1322152389, -0.0000000000, -0.0000000000, -0.2155564978, -0.1106663015 ] + - [ -0.1862928235, 0.1697441586, 0.5314346825, -0.3613648272, 0.1309910560, -0.0794713898, 0.2024123154, -0.1331949272, 0.0000000000, -0.0000000000, 0.6330218588, -0.2014246214 ] + - [ 0.0379560936, 0.1416540697, 0.0552784375, 0.2063019373, -0.1702859090, -0.6355156642, 0.0000000000, 0.0000000000, 0.1830126679, 0.6830125750, -0.0000000000, -0.0000000000 ] + - [ -0.1555442093, -0.6251251887, -0.0138811872, -0.2029375183, -0.0391763531, -0.2052159176, 0.0407823977, 0.6630422459, 0.0000000000, 0.0000000000, 0.0511052928, -0.2368540467 ] + - [ 0.2121764762, 0.1360120790, -0.4865972172, -0.4197985413, -0.1106664890, -0.1059589742, 0.1810445150, 0.1610418393, 0.0000000000, 0.0000000000, 0.3583992237, 0.5593194260 ] + band: + - # 1 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ -0.14665102967950, 0.00000000000000 ] + - [ 0.64408212884300, 0.01155013119051 ] + - [ -0.18629282354323, 0.16974415859195 ] + - # atom 2 + - [ 0.03795609356843, 0.14165406965480 ] + - [ -0.15554420933685, -0.62512518870874 ] + - [ 0.21217647618441, 0.13601207901344 ] + - # 2 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ -0.21357940233065, 0.00000000000000 ] + - [ 0.19961523147047, 0.03911588293437 ] + - [ 0.53143468254860, -0.36136482723573 ] + - # atom 2 + - [ 0.05527843750478, 0.20630193733174 ] + - [ -0.01388118721041, -0.20293751827440 ] + - [ -0.48659721721912, -0.41979854132877 ] + - # 3 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ 0.65793398499038, 0.00000000000000 ] + - [ 0.20836286368237, 0.01527233090251 ] + - [ 0.13099105601492, -0.07947138980136 ] + - # atom 2 + - [ -0.17028590900942, -0.63551566423889 ] + - [ -0.03917635312356, -0.20521591762465 ] + - [ -0.11066648901602, -0.10595897416839 ] + - # 4 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.65100513235766, 0.13221523888122 ] + - [ 0.20241231536194, -0.13319492719351 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.04078239769479, 0.66304224589472 ] + - [ 0.18104451501364, 0.16104183925901 ] + - # 5 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ 0.70710691255898, 0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ 0.18301266788981, 0.68301257499636 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.21555649781750, -0.11066630150556 ] + - [ 0.63302185875215, -0.20142462136096 ] + - # atom 2 + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.05110529280401, -0.23685404673737 ] + - [ 0.35839922366064, 0.55931942598331 ] + +- q-position: [ 0.3333333, 0.1666667, 0.0000000 ] + dynamical_matrix: + - [ -0.1115184027, 0.0000000000, -0.0906151320, 0.0000000000, -0.6923528026, 0.0000000000, 0.0787661729, 0.0000000000, 0.0786015343, 0.0000000000, -0.6982963764, 0.0000000000 ] + - [ 0.6962459271, -0.0200893548, 0.0304578404, 0.0205746773, -0.1161317967, 0.0005430117, 0.3898163176, -0.0589442085, 0.5706874954, -0.0831828564, 0.1082079970, -0.0160119832 ] + - [ 0.0482821965, 0.0083881944, -0.5690254318, -0.4082252050, 0.0666971536, 0.0520774130, -0.5816912646, -0.0003492501, 0.4015132933, 0.0023258326, -0.0204183128, 0.0002224054 ] + - [ -0.1112321142, 0.0079861065, -0.0903825061, 0.0064891720, -0.6905754041, 0.0495810833, -0.0785639213, 0.0056406358, -0.0783997054, 0.0056288456, 0.6965033283, -0.0500066891 ] + - [ 0.6930198862, -0.0698976611, 0.0318530526, 0.0183406976, -0.1157947783, 0.0088581006, -0.3845942311, 0.0867085422, -0.5632651895, 0.1238375731, -0.1067834895, 0.0237199044 ] + - [ 0.0487589463, 0.0049090538, -0.5967986463, -0.3664279074, 0.0702553209, 0.0471673737, 0.5802226395, -0.0413079623, -0.4006488675, 0.0264334757, 0.0203499567, -0.0016840390 ] + band: + - # 1 + frequency: 530.3005566346 + eigenvector: + - # atom 1 + - [ -0.11151840267769, 0.00000000000000 ] + - [ 0.69624592705483, -0.02008935476684 ] + - [ 0.04828219651506, 0.00838819441015 ] + - # atom 2 + - [ -0.11123211418178, 0.00798610648781 ] + - [ 0.69301988617691, -0.06989766111478 ] + - [ 0.04875894631692, 0.00490905377435 ] + - # 2 + frequency: 530.3005566346 + eigenvector: + - # atom 1 + - [ -0.09061513203595, 0.00000000000000 ] + - [ 0.03045784037705, 0.02057467729279 ] + - [ -0.56902543175628, -0.40822520504189 ] + - # atom 2 + - [ -0.09038250612637, 0.00648917197942 ] + - [ 0.03185305256415, 0.01834069757219 ] + - [ -0.59679864630307, -0.36642790737351 ] + - # 3 + frequency: 530.3005566346 + eigenvector: + - # atom 1 + - [ -0.69235280259942, 0.00000000000000 ] + - [ -0.11613179665254, 0.00054301167487 ] + - [ 0.06669715356666, 0.05207741295757 ] + - # atom 2 + - [ -0.69057540409178, 0.04958108326456 ] + - [ -0.11579477831702, 0.00885810061469 ] + - [ 0.07025532090214, 0.04716737370041 ] + - # 4 + frequency: 1174.7485398384 + eigenvector: + - # atom 1 + - [ 0.07876617287297, 0.00000000000000 ] + - [ 0.38981631758661, -0.05894420854574 ] + - [ -0.58169126459018, -0.00034925006688 ] + - # atom 2 + - [ -0.07856392131190, 0.00564063576704 ] + - [ -0.38459423106467, 0.08670854221326 ] + - [ 0.58022263954867, -0.04130796227582 ] + - # 5 + frequency: 1174.7485398384 + eigenvector: + - # atom 1 + - [ 0.07860153425345, 0.00000000000000 ] + - [ 0.57068749543259, -0.08318285644937 ] + - [ 0.40151329331494, 0.00232583259315 ] + - # atom 2 + - [ -0.07839970544261, 0.00562884559808 ] + - [ -0.56326518950096, 0.12383757305127 ] + - [ -0.40064886746605, 0.02643347567156 ] + - # 6 + frequency: 1174.7485398384 + eigenvector: + - # atom 1 + - [ -0.69829637638112, 0.00000000000000 ] + - [ 0.10820799697054, -0.01601198321925 ] + - [ -0.02041831278230, 0.00022240544896 ] + - # atom 2 + - [ 0.69650332833701, -0.05000668907653 ] + - [ -0.10678348950163, 0.02371990436414 ] + - [ 0.02034995674102, -0.00168403903269 ] + +- q-position: [ 0.3333333, 0.1666667, 0.1666667 ] + dynamical_matrix: + - [ -0.3226516303, 0.0000000000, 0.6292025124, 0.0000000000, -0.0000000000, 0.0000000000, 0.0303219849, 0.0000000000, 0.0000000000, 0.0000000000, 0.7064564396, 0.0000000000 ] + - [ 0.6287834482, 0.0000000000, 0.3224367364, 0.0000000000, -0.0258031475, 0.0000000000, 0.5224825977, 0.0000000000, -0.4759297757, -0.0000000000, -0.0224255999, -0.0000000000 ] + - [ 0.0229603331, -0.0000000000, 0.0117739341, -0.0000000000, 0.7066357433, -0.0000000000, -0.4754919938, 0.0000000000, -0.5229636435, -0.0000000000, 0.0204087050, -0.0000000000 ] + - [ -0.3226517102, -0.0000000000, 0.6292026683, 0.0000000000, 0.0000000000, -0.0000000000, -0.0303219774, -0.0000000000, -0.0000000000, 0.0000000000, -0.7064562646, -0.0000000000 ] + - [ 0.6287836040, 0.0000000000, 0.3224368163, 0.0000000000, -0.0258031539, 0.0000000000, -0.5224824683, -0.0000000000, 0.4759296578, 0.0000000000, 0.0224255943, 0.0000000000 ] + - [ 0.0229603388, 0.0000000000, 0.0117739370, 0.0000000000, 0.7066359184, -0.0000000000, 0.4754918760, 0.0000000000, 0.5229635140, 0.0000000000, -0.0204087000, -0.0000000000 ] + band: + - # 1 + frequency: 455.6935390447 + eigenvector: + - # atom 1 + - [ -0.32265163025033, 0.00000000000000 ] + - [ 0.62878344820757, 0.00000000000006 ] + - [ 0.02296033313940, -0.00000000000000 ] + - # atom 2 + - [ -0.32265171017704, -0.00000000000017 ] + - [ 0.62878360396873, 0.00000000000039 ] + - [ 0.02296033882709, 0.00000000000001 ] + - # 2 + frequency: 455.6935390447 + eigenvector: + - # atom 1 + - [ 0.62920251242161, 0.00000000000000 ] + - [ 0.32243673639792, 0.00000000000003 ] + - [ 0.01177393410272, -0.00000000000000 ] + - # atom 2 + - [ 0.62920266828659, 0.00000000000033 ] + - [ 0.32243681627140, 0.00000000000020 ] + - [ 0.01177393701934, 0.00000000000001 ] + - # 3 + frequency: 455.6935390447 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.02580314752365, 0.00000000000029 ] + - [ 0.70663574330679, -0.00000000000810 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.02580315391556, 0.00000000000028 ] + - [ 0.70663591835339, -0.00000000000773 ] + - # 4 + frequency: 1205.6517783724 + eigenvector: + - # atom 1 + - [ 0.03032198494278, 0.00000000000000 ] + - [ 0.52248259771772, 0.00000000000028 ] + - [ -0.47549199380263, 0.00000000000000 ] + - # atom 2 + - [ -0.03032197743147, -0.00000000000002 ] + - [ -0.52248246828926, -0.00000000000055 ] + - [ 0.47549187601460, 0.00000000000025 ] + - # 5 + frequency: 1205.6517783724 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.47592977571325, -0.00000000000072 ] + - [ -0.52296364352474, -0.00000000000051 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.47592965781676, 0.00000000000097 ] + - [ 0.52296351397711, 0.00000000000079 ] + - # 6 + frequency: 1205.6517783724 + eigenvector: + - # atom 1 + - [ 0.70645643962545, 0.00000000000000 ] + - [ -0.02242559989864, -0.00000000000001 ] + - [ 0.02040870500683, -0.00000000000000 ] + - # atom 2 + - [ -0.70645626462331, -0.00000000000037 ] + - [ 0.02242559434341, 0.00000000000002 ] + - [ -0.02040869995123, -0.00000000000001 ] + +- q-position: [ 0.3333333, 0.1666667, 0.3333333 ] + dynamical_matrix: + - [ -0.5220424820, 0.0000000000, -0.3875333060, 0.0000000000, 0.2780097899, 0.0000000000, 0.0000000000, 0.0000000000, 0.7071068805, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ 0.3323637109, -0.0066786302, -0.0000896778, 0.0006581190, 0.6239824268, -0.0116236398, 0.6667279805, -0.0322276620, -0.0000000000, 0.0000000000, 0.2331617868, -0.0084201804 ] + - [ 0.3419276870, 0.0068354244, -0.5913223559, -0.0124589946, -0.1822105945, -0.0045318312, -0.2333072955, 0.0017390009, 0.0000000000, -0.0000000000, 0.6674988954, 0.0031696746 ] + - [ -0.5207023018, -0.0373847433, -0.3865384358, -0.0277522111, 0.2772960871, 0.0199089633, 0.0000000000, -0.0000000000, -0.7052912093, -0.0506376305, 0.0000000000, 0.0000000000 ] + - [ 0.3319887444, 0.0171398961, -0.0001365771, 0.0006500074, 0.6232129452, 0.0330911132, -0.6673238928, -0.0156010905, -0.0000000000, -0.0000000000, -0.2331660759, -0.0082987189 ] + - [ 0.3405603934, 0.0313041574, -0.5889121022, -0.0547730551, -0.1814182905, -0.0175687450, 0.2328327556, 0.0149731630, -0.0000000000, -0.0000000000, -0.6655579394, -0.0509627428 ] + band: + - # 1 + frequency: 530.3005566342 + eigenvector: + - # atom 1 + - [ -0.52204248200305, 0.00000000000000 ] + - [ 0.33236371085550, -0.00667863015714 ] + - [ 0.34192768697395, 0.00683542443935 ] + - # atom 2 + - [ -0.52070230178717, -0.03738474325646 ] + - [ 0.33198874444418, 0.01713989610225 ] + - [ 0.34056039344198, 0.03130415740565 ] + - # 2 + frequency: 530.3005566342 + eigenvector: + - # atom 1 + - [ -0.38753330596970, 0.00000000000000 ] + - [ -0.00008967778651, 0.00065811895835 ] + - [ -0.59132235592032, -0.01245899463512 ] + - # atom 2 + - [ -0.38653843584406, -0.02775221106799 ] + - [ -0.00013657708060, 0.00065000739813 ] + - [ -0.58891210219259, -0.05477305512118 ] + - # 3 + frequency: 530.3005566342 + eigenvector: + - # atom 1 + - [ 0.27800978994495, 0.00000000000000 ] + - [ 0.62398242683476, -0.01162363975959 ] + - [ -0.18221059452682, -0.00453183120059 ] + - # atom 2 + - [ 0.27729608706990, 0.01990896330888 ] + - [ 0.62321294517525, 0.03309111315906 ] + - [ -0.18141829046329, -0.01756874497504 ] + - # 4 + frequency: 1174.7485398386 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.66672798049699, -0.03222766200071 ] + - [ -0.23330729552077, 0.00173900092439 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.66732389275719, -0.01560109051130 ] + - [ 0.23283275559389, 0.01497316298399 ] + - # 5 + frequency: 1174.7485398386 + eigenvector: + - # atom 1 + - [ 0.70710688049478, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ -0.70529120930994, -0.05063763054359 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # 6 + frequency: 1174.7485398386 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.23316178681377, -0.00842018035675 ] + - [ 0.66749889538362, 0.00316967463228 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.23316607590270, -0.00829871889669 ] + - [ -0.66555793941064, -0.05096274283456 ] + +- q-position: [ 0.3333333, 0.1666667, 0.5000000 ] + dynamical_matrix: + - [ -0.5483717984, 0.0000000000, -0.3828184086, 0.0000000000, 0.2296480398, 0.0000000000, 0.0000000000, 0.0000000000, 0.7071069329, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.4450567072, 0.0000000000, -0.4404400473, -0.0000000000, 0.3285374828, 0.0000000000, 0.7013257533, -0.0000000000, -0.0000000000, -0.0000000000, -0.0902352606, -0.0000000000 ] + - [ 0.0348236062, -0.0000000000, -0.3993274549, -0.0000000000, -0.5825158244, -0.0000000000, 0.0902352606, -0.0000000000, 0.0000000000, 0.0000000000, 0.7013257533, -0.0000000000 ] + - [ -0.5483720337, -0.0000000000, -0.3828185729, -0.0000000000, 0.2296481383, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071066295, -0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.4450568981, 0.0000000000, -0.4404402363, -0.0000000000, 0.3285376237, 0.0000000000, -0.7013254524, -0.0000000000, -0.0000000000, -0.0000000000, 0.0902352219, 0.0000000000 ] + - [ 0.0348236212, 0.0000000000, -0.3993276262, -0.0000000000, -0.5825160744, -0.0000000000, -0.0902352219, 0.0000000000, -0.0000000000, -0.0000000000, -0.7013254524, -0.0000000000 ] + band: + - # 1 + frequency: 686.2613363265 + eigenvector: + - # atom 1 + - [ -0.54837179843291, 0.00000000000000 ] + - [ 0.44505670717734, 0.00000000000000 ] + - [ 0.03482360621193, -0.00000000000000 ] + - # atom 2 + - [ -0.54837203371771, -0.00000000000000 ] + - [ 0.44505689813369, 0.00000000000000 ] + - [ 0.03482362115337, 0.00000000000000 ] + - # 2 + frequency: 686.2613363265 + eigenvector: + - # atom 1 + - [ -0.38281840861924, 0.00000000000000 ] + - [ -0.44044004732164, -0.00000000000000 ] + - [ -0.39932745486285, -0.00000000000000 ] + - # atom 2 + - [ -0.38281857287157, -0.00000000000000 ] + - [ -0.44044023629716, -0.00000000000000 ] + - [ -0.39932762619857, -0.00000000000000 ] + - # 3 + frequency: 686.2613363265 + eigenvector: + - # atom 1 + - [ 0.22964803978127, 0.00000000000000 ] + - [ 0.32853748276485, 0.00000000000000 ] + - [ -0.58251582443127, -0.00000000000000 ] + - # atom 2 + - [ 0.22964813831422, 0.00000000000000 ] + - [ 0.32853762372738, 0.00000000000000 ] + - [ -0.58251607436593, -0.00000000000000 ] + - # 4 + frequency: 1091.0078782863 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.70132575332383, -0.00000000000000 ] + - [ 0.09023526059736, -0.00000000000000 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.70132545241263, -0.00000000000000 ] + - [ -0.09023522188097, 0.00000000000000 ] + - # 5 + frequency: 1091.0078782863 + eigenvector: + - # atom 1 + - [ 0.70710693288237, 0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.70710662949069, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # 6 + frequency: 1091.0078782863 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.09023526059736, -0.00000000000000 ] + - [ 0.70132575332383, -0.00000000000000 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.09023522188097, 0.00000000000000 ] + - [ -0.70132545241263, -0.00000000000000 ] + +- q-position: [ 0.3333333, 0.1666667, 0.6666667 ] + dynamical_matrix: + - [ 0.6682917038, 0.0000000000, -0.2049982437, 0.0000000000, -0.1065905584, 0.0000000000, 0.1816756629, 0.0000000000, 0.6833698304, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.1912168382, 0.0121298316, -0.3119437657, 0.0669417426, -0.5989339345, -0.0526939151, -0.2033019468, 0.0391274504, 0.0540483561, -0.0104021354, -0.6699529255, 0.0726042770 ] + - [ -0.1144944021, -0.0597147127, -0.4932420832, -0.3360022114, 0.2307718628, 0.2718159710, -0.6511951282, 0.0087516352, 0.1731219339, -0.0023266452, 0.2137183338, 0.0147153652 ] + - [ 0.4725539467, -0.4725539467, -0.1449557560, 0.1449557560, -0.0753709627, 0.0753709627, -0.1284639978, 0.1284639978, -0.4832150820, 0.4832150820, 0.0000000000, 0.0000000000 ] + - [ -0.1266337309, 0.1437879160, -0.1732427207, 0.2679127113, -0.4607708136, 0.3862503089, 0.1160888134, -0.1714233433, -0.0308625157, 0.0455733457, 0.4223889662, -0.5250668431 ] + - [ -0.1231845380, 0.0387351186, -0.5863646997, 0.1111854623, 0.3553835295, 0.0290225888, 0.4542758128, -0.4666524848, -0.1207704171, 0.1240607878, -0.1615268976, 0.1407162440 ] + band: + - # 1 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ 0.66829170379209, 0.00000000000000 ] + - [ -0.19121683822778, 0.01212983159866 ] + - [ -0.11449440211560, -0.05971471270147 ] + - # atom 2 + - [ 0.47255394674196, -0.47255394674344 ] + - [ -0.12663373091806, 0.14378791602281 ] + - [ -0.12318453797674, 0.03873511864239 ] + - # 2 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ -0.20499824372004, 0.00000000000000 ] + - [ -0.31194376566688, 0.06694174255842 ] + - [ -0.49324208317218, -0.33600221137231 ] + - # atom 2 + - [ -0.14495575599007, 0.14495575599053 ] + - [ -0.17324272069011, 0.26791271126024 ] + - [ -0.58636469969206, 0.11118546225149 ] + - # 3 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ -0.10659055838567, 0.00000000000000 ] + - [ -0.59893393447536, -0.05269391506455 ] + - [ 0.23077186279125, 0.27181597097765 ] + - # atom 2 + - [ -0.07537096265712, 0.07537096265735 ] + - [ -0.46077081364298, 0.38625030892524 ] + - [ 0.35538352950477, 0.02902258879407 ] + - # 4 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ 0.18167566294301, 0.00000000000000 ] + - [ -0.20330194681128, 0.03912745040786 ] + - [ -0.65119512820658, 0.00875163521613 ] + - # atom 2 + - [ -0.12846399777469, 0.12846399777509 ] + - [ 0.11608881343249, -0.17142334333868 ] + - [ 0.45427581282461, -0.46665248484386 ] + - # 5 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ 0.68336983037856, 0.00000000000000 ] + - [ 0.05404835613548, -0.01040213538280 ] + - [ 0.17312193392654, -0.00232664519129 ] + - # atom 2 + - [ -0.48321508201448, 0.48321508201600 ] + - [ -0.03086251573168, 0.04557334573537 ] + - [ -0.12077041710806, 0.12406078784755 ] + - # 6 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.66995292548849, 0.07260427695843 ] + - [ 0.21371833379847, 0.01471536518580 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.42238896620690, -0.52506684306371 ] + - [ -0.16152689756355, 0.14071624400854 ] + +- q-position: [ 0.3333333, 0.1666667, 0.8333333 ] + dynamical_matrix: + - [ 0.4559292803, 0.0000000000, -0.3597363686, 0.0000000000, 0.4033832197, 0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, 0.7071069329, 0.0000000000 ] + - [ -0.5399640997, 0.0018558259, -0.2887597576, 0.0192058530, 0.3527862583, 0.0150301702, 0.6909737063, -0.0361556076, -0.1412129450, -0.0361556076, -0.0000000000, -0.0000000000 ] + - [ 0.0052411136, -0.0231545797, 0.4789760195, -0.2396256266, 0.4212260413, -0.1875268930, 0.1352920150, -0.0542622749, 0.6897880082, -0.0542622749, 0.0000000000, 0.0000000000 ] + - [ 0.0000000000, -0.4559294759, -0.0000000000, 0.3597365230, 0.0000000000, -0.4033833928, -0.0000000000, 0.0000000000, -0.0000000000, -0.0000000000, -0.0000000000, 0.7071066295 ] + - [ 0.0018558267, 0.5399643313, 0.0192058613, 0.2887598815, 0.0150301766, -0.3527864097, 0.0361555921, 0.6909734098, 0.0361555921, -0.1412128844, -0.0000000000, 0.0000000000 ] + - [ -0.0231545896, -0.0052411159, -0.2396257294, -0.4789762250, -0.1875269735, -0.4212262220, 0.0542622516, 0.1352919570, 0.0542622516, 0.6897877122, -0.0000000000, 0.0000000000 ] + band: + - # 1 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ 0.45592928028427, 0.00000000000000 ] + - [ -0.53996409966382, 0.00185582594442 ] + - [ 0.00524111361128, -0.02315457971059 ] + - # atom 2 + - [ 0.00000000000072, -0.45592947590561 ] + - [ 0.00185582673983, 0.53996433134120 ] + - [ -0.02315458964530, -0.00524111586007 ] + - # 2 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ -0.35973636863203, 0.00000000000000 ] + - [ -0.28875975756904, 0.01920585302929 ] + - [ 0.47897601948672, -0.23962562660925 ] + - # atom 2 + - [ -0.00000000000057, 0.35973652298077 ] + - [ 0.01920586126931, 0.28875988146454 ] + - [ -0.23962572942244, -0.47897622499689 ] + - # 3 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ 0.40338321969636, 0.00000000000000 ] + - [ 0.35278625831595, 0.01503017017572 ] + - [ 0.42122604128947, -0.18752689301700 ] + - # atom 2 + - [ 0.00000000000063, -0.40338339277225 ] + - [ 0.01503017662513, -0.35278640968265 ] + - [ -0.18752697347676, -0.42122622202131 ] + - # 4 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.69097370627449, -0.03615560759576 ] + - [ 0.13529201502646, -0.05426227489763 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.03615559208173, 0.69097340980500 ] + - [ 0.05426225161562, 0.13529195697808 ] + - # 5 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.14121294503840, -0.03615560759506 ] + - [ 0.68978800819256, -0.05426227489763 ] + - # atom 2 + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.03615559208234, -0.14121288444944 ] + - [ 0.05426225161475, 0.68978771223184 ] + - # 6 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ 0.70710693288237, 0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.00000000000111, 0.70710662949069 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + +- q-position: [ 0.3333333, 0.3333333, 0.0000000 ] + dynamical_matrix: + - [ -0.1872854841, 0.0000000000, 0.0350804043, 0.0000000000, 0.6809503116, 0.0000000000, -0.0207767948, 0.0000000000, 0.0544228494, 0.0000000000, -0.7047032454, 0.0000000000 ] + - [ 0.6810025056, 0.0000000000, -0.0256429955, 0.0000000000, 0.1886208853, 0.0000000000, -0.2220029761, 0.0000000000, 0.6688257800, 0.0000000000, 0.0581974260, 0.0000000000 ] + - [ 0.0340521514, 0.0000000000, 0.7057702291, 0.0000000000, -0.0269934986, 0.0000000000, 0.6710314368, 0.0000000000, 0.2229583262, 0.0000000000, -0.0025654133, 0.0000000000 ] + - [ -0.1872855537, 0.0000000000, 0.0350804173, 0.0000000000, 0.6809505646, 0.0000000000, 0.0207767871, 0.0000000000, -0.0544228292, 0.0000000000, 0.7047029835, 0.0000000000 ] + - [ 0.6810027586, 0.0000000000, -0.0256430051, 0.0000000000, 0.1886209553, 0.0000000000, 0.2220028936, 0.0000000000, -0.6688255315, 0.0000000000, -0.0581974044, 0.0000000000 ] + - [ 0.0340521641, 0.0000000000, 0.7057704913, 0.0000000000, -0.0269935087, 0.0000000000, -0.6710311875, 0.0000000000, -0.2229582434, 0.0000000000, 0.0025654123, 0.0000000000 ] + band: + - # 1 + frequency: 644.4479832027 + eigenvector: + - # atom 1 + - [ -0.18728548410975, 0.00000000000000 ] + - [ 0.68100250560192, 0.00000000000000 ] + - [ 0.03405215142971, 0.00000000000000 ] + - # atom 2 + - [ -0.18728555370082, 0.00000000000000 ] + - [ 0.68100275864710, 0.00000000000000 ] + - [ 0.03405216408272, 0.00000000000000 ] + - # 2 + frequency: 644.4479832027 + eigenvector: + - # atom 1 + - [ 0.03508040429902, 0.00000000000000 ] + - [ -0.02564299553809, 0.00000000000000 ] + - [ 0.70577022905855, 0.00000000000000 ] + - # atom 2 + - [ 0.03508041733411, 0.00000000000000 ] + - [ -0.02564300506645, 0.00000000000000 ] + - [ 0.70577049130686, 0.00000000000000 ] + - # 3 + frequency: 644.4479832027 + eigenvector: + - # atom 1 + - [ 0.68095031161407, 0.00000000000000 ] + - [ 0.18862088525677, 0.00000000000000 ] + - [ -0.02699349864240, 0.00000000000000 ] + - # atom 2 + - [ 0.68095056463986, 0.00000000000000 ] + - [ 0.18862095534404, 0.00000000000000 ] + - [ -0.02699350867257, 0.00000000000000 ] + - # 4 + frequency: 1116.2166497439 + eigenvector: + - # atom 1 + - [ -0.02077679482572, 0.00000000000000 ] + - [ -0.22200297606935, 0.00000000000000 ] + - [ 0.67103143682082, 0.00000000000000 ] + - # atom 2 + - [ 0.02077678710554, 0.00000000000000 ] + - [ 0.22200289357807, 0.00000000000000 ] + - [ -0.67103118748076, 0.00000000000000 ] + - # 5 + frequency: 1116.2166497439 + eigenvector: + - # atom 1 + - [ 0.05442284940885, 0.00000000000000 ] + - [ 0.66882578001254, 0.00000000000000 ] + - [ 0.22295832624401, 0.00000000000000 ] + - # atom 2 + - [ -0.05442282918656, 0.00000000000000 ] + - [ -0.66882553149205, 0.00000000000000 ] + - [ -0.22295824339775, 0.00000000000000 ] + - # 6 + frequency: 1116.2166497439 + eigenvector: + - # atom 1 + - [ -0.70470324537900, 0.00000000000000 ] + - [ 0.05819742602266, 0.00000000000000 ] + - [ -0.00256541328944, 0.00000000000000 ] + - # atom 2 + - [ 0.70470298352725, 0.00000000000000 ] + - [ -0.05819740439782, 0.00000000000000 ] + - [ 0.00256541233619, 0.00000000000000 ] + +- q-position: [ 0.3333333, 0.3333333, 0.1666667 ] + dynamical_matrix: + - [ -0.5220424820, 0.0000000000, -0.3875333060, 0.0000000000, 0.2780097899, 0.0000000000, 0.0000000000, 0.0000000000, 0.7071068805, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ 0.3323637109, -0.0066786302, -0.0000896778, 0.0006581190, 0.6239824268, -0.0116236398, 0.6667279805, -0.0322276620, -0.0000000000, 0.0000000000, 0.2331617868, -0.0084201804 ] + - [ 0.3419276870, 0.0068354244, -0.5913223559, -0.0124589946, -0.1822105945, -0.0045318312, -0.2333072955, 0.0017390009, 0.0000000000, -0.0000000000, 0.6674988954, 0.0031696746 ] + - [ -0.5207023018, -0.0373847433, -0.3865384358, -0.0277522111, 0.2772960871, 0.0199089633, 0.0000000000, -0.0000000000, -0.7052912093, -0.0506376305, 0.0000000000, 0.0000000000 ] + - [ 0.3319887444, 0.0171398961, -0.0001365771, 0.0006500074, 0.6232129452, 0.0330911132, -0.6673238928, -0.0156010905, -0.0000000000, -0.0000000000, -0.2331660759, -0.0082987189 ] + - [ 0.3405603934, 0.0313041574, -0.5889121022, -0.0547730551, -0.1814182905, -0.0175687450, 0.2328327556, 0.0149731630, -0.0000000000, -0.0000000000, -0.6655579394, -0.0509627428 ] + band: + - # 1 + frequency: 530.3005566342 + eigenvector: + - # atom 1 + - [ -0.52204248200305, 0.00000000000000 ] + - [ 0.33236371085550, -0.00667863015714 ] + - [ 0.34192768697395, 0.00683542443935 ] + - # atom 2 + - [ -0.52070230178717, -0.03738474325646 ] + - [ 0.33198874444418, 0.01713989610225 ] + - [ 0.34056039344198, 0.03130415740565 ] + - # 2 + frequency: 530.3005566342 + eigenvector: + - # atom 1 + - [ -0.38753330596970, 0.00000000000000 ] + - [ -0.00008967778651, 0.00065811895835 ] + - [ -0.59132235592032, -0.01245899463512 ] + - # atom 2 + - [ -0.38653843584406, -0.02775221106799 ] + - [ -0.00013657708060, 0.00065000739813 ] + - [ -0.58891210219259, -0.05477305512118 ] + - # 3 + frequency: 530.3005566342 + eigenvector: + - # atom 1 + - [ 0.27800978994495, 0.00000000000000 ] + - [ 0.62398242683476, -0.01162363975959 ] + - [ -0.18221059452682, -0.00453183120059 ] + - # atom 2 + - [ 0.27729608706990, 0.01990896330888 ] + - [ 0.62321294517525, 0.03309111315906 ] + - [ -0.18141829046329, -0.01756874497504 ] + - # 4 + frequency: 1174.7485398386 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.66672798049699, -0.03222766200071 ] + - [ -0.23330729552077, 0.00173900092439 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.66732389275719, -0.01560109051130 ] + - [ 0.23283275559389, 0.01497316298399 ] + - # 5 + frequency: 1174.7485398386 + eigenvector: + - # atom 1 + - [ 0.70710688049478, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ -0.70529120930994, -0.05063763054359 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # 6 + frequency: 1174.7485398386 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.23316178681377, -0.00842018035675 ] + - [ 0.66749889538362, 0.00316967463228 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.23316607590270, -0.00829871889669 ] + - [ -0.66555793941064, -0.05096274283456 ] + +- q-position: [ 0.3333333, 0.3333333, 0.3333333 ] + dynamical_matrix: + - [ 0.3041915033, 0.0000000000, -0.5301042281, 0.0000000000, -0.3556077843, 0.0000000000, 0.0000000000, 0.0000000000, 0.7071068805, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ -0.6254187928, 0.0509955094, -0.1754428699, 0.0146053905, -0.2734587935, 0.0218499757, 0.6996645009, 0.0463835210, -0.0000000000, 0.0000000000, -0.0877928670, -0.0247125101 ] + - [ 0.1170965136, -0.0025665234, 0.4335129252, -0.0078989022, -0.5460714827, 0.0095794496, 0.0882093178, -0.0231821464, 0.0000000000, -0.0000000000, 0.7003652734, -0.0342100655 ] + - [ 0.2987102103, 0.0574868068, -0.5205521643, -0.1001803107, -0.3492000101, -0.0672035733, 0.0000000000, 0.0000000000, -0.6943649773, -0.1336306022, -0.0000000000, -0.0000000000 ] + - [ -0.6237864833, -0.0681164652, -0.1750416867, -0.0188133825, -0.2726605383, -0.0302226127, -0.6782910486, -0.1777718256, -0.0000000000, -0.0000000000, 0.0815406356, 0.0408584840 ] + - [ 0.1154715534, 0.0196088906, 0.4271941138, 0.0741696950, -0.5380420479, -0.0937910036, -0.0910008188, 0.0060944199, -0.0000000000, -0.0000000000, -0.6942099453, -0.0987629505 ] + band: + - # 1 + frequency: 530.3005566345 + eigenvector: + - # atom 1 + - [ 0.30419150330821, 0.00000000000000 ] + - [ -0.62541879277960, 0.05099550941163 ] + - [ 0.11709651355953, -0.00256652336661 ] + - # atom 2 + - [ 0.29871021026192, 0.05748680676793 ] + - [ -0.62378648326766, -0.06811646520513 ] + - [ 0.11547155340351, 0.01960889061279 ] + - # 2 + frequency: 530.3005566345 + eigenvector: + - # atom 1 + - [ -0.53010422805336, 0.00000000000000 ] + - [ -0.17544286987517, 0.01460539045046 ] + - [ 0.43351292515959, -0.00789890221625 ] + - # atom 2 + - [ -0.52055216434535, -0.10018031073698 ] + - [ -0.17504168666412, -0.01881338250632 ] + - [ 0.42719411383230, 0.07416969498762 ] + - # 3 + frequency: 530.3005566345 + eigenvector: + - # atom 1 + - [ -0.35560778432423, 0.00000000000000 ] + - [ -0.27345879352721, 0.02184997568177 ] + - [ -0.54607148271536, 0.00957944963753 ] + - # atom 2 + - [ -0.34920001009575, -0.06720357327636 ] + - [ -0.27266053831342, -0.03022261270413 ] + - [ -0.53804204788840, -0.09379100363631 ] + - # 4 + frequency: 1174.7485398385 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.69966450086974, 0.04638352096588 ] + - [ 0.08820931775611, -0.02318214635362 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.67829104858613, -0.17777182563416 ] + - [ -0.09100081879354, 0.00609441994606 ] + - # 5 + frequency: 1174.7485398385 + eigenvector: + - # atom 1 + - [ 0.70710688049478, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ -0.69436497731074, -0.13363060218825 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # 6 + frequency: 1174.7485398385 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.08779286699442, -0.02471251005987 ] + - [ 0.70036527341919, -0.03421006552109 ] + - # atom 2 + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.08154063563545, 0.04085848401178 ] + - [ -0.69420994531966, -0.09876295054649 ] + +- q-position: [ 0.3333333, 0.3333333, 0.5000000 ] + dynamical_matrix: + - [ -0.6657726617, 0.0000000000, 0.2377082393, 0.0000000000, -0.0155360913, 0.0000000000, 0.0000000000, 0.0000000000, 0.7071069126, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ 0.2280886546, 0.0143733890, 0.6231489312, 0.0390048868, -0.2399287798, -0.0191571015, 0.6878626934, -0.1113334325, -0.0000000000, 0.0000000000, -0.1201207720, -0.0045790612 ] + - [ -0.0669684905, 0.0055470509, -0.2309249711, 0.0182289123, -0.6634215747, 0.0412000541, 0.1142556052, -0.0373580558, 0.0000000000, 0.0000000000, 0.6920139794, -0.0816509061 ] + - [ -0.6430872473, -0.1723147086, 0.2296086128, 0.0615234424, -0.0150067174, -0.0040210378, 0.0000000000, 0.0000000000, -0.6830125750, -0.1830126679, 0.0000000000, 0.0000000000 ] + - [ 0.2165966959, 0.0729173425, 0.5918206586, 0.1989587128, -0.2267952664, -0.0806025067, -0.6932392956, -0.0704921015, -0.0000000000, -0.0000000000, 0.1148425650, 0.0355125637 ] + - [ -0.0661223015, -0.0119746855, -0.2277744679, -0.0421600190, -0.6514796334, -0.1319099912, -0.1200313716, 0.0065135819, -0.0000000000, -0.0000000000, -0.6895667282, -0.1002376412 ] + band: + - # 1 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ -0.66577266167930, 0.00000000000000 ] + - [ 0.22808865462775, 0.01437338899453 ] + - [ -0.06696849047738, 0.00554705091552 ] + - # atom 2 + - [ -0.64308724731007, -0.17231470857877 ] + - [ 0.21659669585652, 0.07291734252479 ] + - [ -0.06612230149034, -0.01197468546772 ] + - # 2 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ 0.23770823931674, 0.00000000000000 ] + - [ 0.62314893118370, 0.03900488681968 ] + - [ -0.23092497114067, 0.01822891232965 ] + - # atom 2 + - [ 0.22960861279516, 0.06152344237344 ] + - [ 0.59182065860110, 0.19895871278416 ] + - [ -0.22777446787812, -0.04216001898205 ] + - # 3 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ -0.01553609129410, 0.00000000000000 ] + - [ -0.23992877976965, -0.01915710148403 ] + - [ -0.66342157465713, 0.04120005411445 ] + - # atom 2 + - [ -0.01500671739672, -0.00402103780748 ] + - [ -0.22679526640856, -0.08060250670268 ] + - [ -0.65147963341796, -0.13190999115360 ] + - # 4 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.68786269338409, -0.11133343246232 ] + - [ 0.11425560519541, -0.03735805584714 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.69323929556630, -0.07049210152455 ] + - [ -0.12003137159682, 0.00651358190824 ] + - # 5 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ 0.70710691255898, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.68301257499636, -0.18301266788981 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # 6 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.12012077195097, -0.00457906116491 ] + - [ 0.69201397938628, -0.08165090610281 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.11484256499018, 0.03551256373688 ] + - [ -0.68956672816422, -0.10023764115098 ] + +- q-position: [ 0.3333333, 0.3333333, 0.6666667 ] + dynamical_matrix: + - [ -0.2565963892, 0.0000000000, 0.0000000000, 0.0000000000, 0.6589066106, 0.0000000000, 0.0000000000, 0.0000000000, -0.0688570867, 0.0000000000, 0.7037464552, 0.0000000000 ] + - [ 0.6537758331, -0.0000000000, 0.0880708942, 0.0000000000, 0.2545983230, -0.0000000000, 0.2370446689, -0.0000000000, -0.6630246802, 0.0000000000, -0.0648727216, 0.0000000000 ] + - [ 0.0820675427, 0.0000000000, -0.7016004176, -0.0000000000, 0.0319593624, 0.0000000000, 0.6661908109, -0.0000000000, 0.2359180932, -0.0000000000, 0.0230830755, -0.0000000000 ] + - [ -0.2565965799, 0.0000000000, -0.0000000000, -0.0000000000, 0.6589071003, -0.0000000000, 0.0000000000, -0.0000000000, 0.0688570355, -0.0000000000, -0.7037459322, 0.0000000000 ] + - [ 0.6537763189, -0.0000000000, 0.0880709597, 0.0000000000, 0.2545985122, -0.0000000000, -0.2370444927, 0.0000000000, 0.6630241874, -0.0000000000, 0.0648726734, -0.0000000000 ] + - [ 0.0820676037, -0.0000000000, -0.7016009390, -0.0000000000, 0.0319593861, -0.0000000000, -0.6661903158, 0.0000000000, -0.2359179178, 0.0000000000, -0.0230830584, 0.0000000000 ] + band: + - # 1 + frequency: 789.2843623072 + eigenvector: + - # atom 1 + - [ -0.25659638917556, 0.00000000000000 ] + - [ 0.65377583307725, -0.00000000000073 ] + - [ 0.08206754272438, 0.00000000000000 ] + - # atom 2 + - [ -0.25659657986647, 0.00000000000121 ] + - [ 0.65377631893407, -0.00000000000381 ] + - [ 0.08206760371329, -0.00000000000039 ] + - # 2 + frequency: 789.2843623072 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.08807089423578, 0.00000000000043 ] + - [ -0.70160041762467, -0.00000000000417 ] + - # atom 2 + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.08807095968611, 0.00000000000001 ] + - [ -0.70160093902258, -0.00000000000086 ] + - # 3 + frequency: 789.2843623072 + eigenvector: + - # atom 1 + - [ 0.65890661059415, 0.00000000000000 ] + - [ 0.25459832304095, -0.00000000000028 ] + - [ 0.03195936236335, 0.00000000000000 ] + - # atom 2 + - [ 0.65890710026393, -0.00000000000310 ] + - [ 0.25459851224699, -0.00000000000148 ] + - [ 0.03195938611411, -0.00000000000015 ] + - # 4 + frequency: 1018.9617302121 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.23704466890792, -0.00000000000911 ] + - [ 0.66619081089409, -0.00000000002553 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.23704449274711, 0.00000000001022 ] + - [ -0.66619031581138, 0.00000000002867 ] + - # 5 + frequency: 1018.9617302121 + eigenvector: + - # atom 1 + - [ -0.06885708668953, 0.00000000000000 ] + - [ -0.66302468016595, 0.00000000000006 ] + - [ 0.23591809316131, -0.00000000000000 ] + - # atom 2 + - [ 0.06885703551808, -0.00000000000032 ] + - [ 0.66302418743616, -0.00000000000319 ] + - [ -0.23591791783771, 0.00000000000111 ] + - # 6 + frequency: 1018.9617302121 + eigenvector: + - # atom 1 + - [ 0.70374645518825, 0.00000000000000 ] + - [ -0.06487272162142, 0.00000000000001 ] + - [ 0.02308307554898, -0.00000000000000 ] + - # atom 2 + - [ -0.70374593219589, 0.00000000000332 ] + - [ 0.06487267341096, -0.00000000000031 ] + - [ -0.02308305839469, 0.00000000000011 ] + +- q-position: [ 0.3333333, 0.3333333, 0.8333333 ] + dynamical_matrix: + - [ -0.4009913670, 0.0000000000, -0.4778191414, 0.0000000000, -0.3330081383, 0.0000000000, 0.0000000000, 0.0000000000, 0.7071070439, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ 0.3989918468, -0.0114921717, 0.0670957056, -0.0273573060, -0.5767183334, 0.0530921142, 0.7038073162, 0.0279908428, -0.0000000000, 0.0000000000, 0.0428786377, 0.0450951034 ] + - [ 0.4085362405, -0.1139171995, -0.4902501845, 0.1615332698, 0.2115005868, -0.0946039183, -0.0480602687, 0.0395266554, 0.0000000000, 0.0000000000, 0.7019643477, 0.0580885551 ] + - [ -0.1037842798, 0.3873282054, -0.1236687858, 0.4615381919, -0.0861889124, 0.3216614002, 0.0000000000, -0.0000000000, -0.1830126339, 0.6830124481, 0.0000000000, -0.0000000000 ] + - [ 0.0921661718, -0.3883712109, -0.0090594887, -0.0718901201, -0.0979827169, 0.5708088072, -0.2091956600, 0.6725806004, -0.0000000000, 0.0000000000, -0.0546562924, 0.0297460898 ] + - [ -0.0042986086, -0.4240999617, 0.0291430941, 0.5153535842, -0.0366400152, -0.2287793449, -0.0257408853, -0.0566528638, -0.0000000000, 0.0000000000, -0.2377908011, 0.6630105755 ] + band: + - # 1 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ -0.40099136703033, 0.00000000000000 ] + - [ 0.39899184681564, -0.01149217174624 ] + - [ 0.40853624051310, -0.11391719949316 ] + - # atom 2 + - [ -0.10378427983710, 0.38732820537821 ] + - [ 0.09216617180058, -0.38837121085529 ] + - [ -0.00429860858390, -0.42409996165203 ] + - # 2 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ -0.47781914135145, 0.00000000000000 ] + - [ 0.06709570556739, -0.02735730598764 ] + - [ -0.49025018454588, 0.16153326975272 ] + - # atom 2 + - [ -0.12366878580155, 0.46153819192076 ] + - [ -0.00905948867828, -0.07189012007840 ] + - [ 0.02914309409113, 0.51535358421290 ] + - # 3 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ -0.33300813826078, 0.00000000000000 ] + - [ -0.57671833341426, 0.05309211422794 ] + - [ 0.21150058683301, -0.09460391828393 ] + - # atom 2 + - [ -0.08618891240787, 0.32166140015461 ] + - [ -0.09798271685894, 0.57080880724526 ] + - [ -0.03664001524492, -0.22877934490892 ] + - # 4 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.70380731623249, 0.02799084279312 ] + - [ -0.04806026868202, 0.03952665542340 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.20919566001247, 0.67258060044504 ] + - [ -0.02574088532314, -0.05665286384928 ] + - # 5 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ 0.70710704393140, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.18301263388918, 0.68301244809999 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.04287863767175, 0.04509510335017 ] + - [ 0.70196434768769, 0.05808855513827 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.05465629240452, 0.02974608982936 ] + - [ -0.23779080106932, 0.66301057547363 ] + +- q-position: [ 0.3333333, 0.5000000, 0.0000000 ] + dynamical_matrix: + - [ -0.0674308917, 0.0000000000, -0.4419844049, 0.0000000000, -0.5478161088, 0.0000000000, -0.0212166438, 0.0000000000, 0.3738151761, 0.0000000000, 0.5998436794, 0.0000000000 ] + - [ -0.1856714995, 0.0073283654, -0.5196005930, 0.0054439687, 0.4420741737, -0.0052943085, 0.0242653040, -0.0240956334, -0.5989817328, -0.0076517273, 0.3741362924, 0.0039161925 ] + - [ 0.6722996260, 0.0945426120, -0.1836726211, -0.0299894895, 0.0654355910, 0.0125585829, 0.6086239901, 0.3577116993, 0.0167174595, 0.0338444539, 0.0111090915, -0.0084390800 ] + - [ -0.0651332882, 0.0174524120, -0.4269244688, 0.1143940666, -0.5291501208, 0.1417853475, 0.0204936890, -0.0054912674, -0.3610774645, 0.0967504150, -0.5794040711, 0.1552508529 ] + - [ -0.1774483079, 0.0551340186, -0.5004870013, 0.1397411031, 0.4256409100, -0.1195312136, -0.0172020622, 0.0295548954, 0.5805519065, -0.1476367694, -0.3624012233, 0.0930507773 ] + - [ 0.6738615011, -0.0826828580, -0.1851761170, 0.0185703638, 0.0664563772, -0.0048053212, -0.6804677252, -0.1879993490, -0.0249073966, -0.0283644141, -0.0085463574, 0.0110267616 ] + band: + - # 1 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ -0.06743089172152, 0.00000000000000 ] + - [ -0.18567149947491, 0.00732836542453 ] + - [ 0.67229962599745, 0.09454261203756 ] + - # atom 2 + - [ -0.06513328820760, 0.01745241197565 ] + - [ -0.17744830787878, 0.05513401859807 ] + - [ 0.67386150110765, -0.08268285801803 ] + - # 2 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ -0.44198440489894, 0.00000000000000 ] + - [ -0.51960059297382, 0.00544396866578 ] + - [ -0.18367262113949, -0.02998948947390 ] + - # atom 2 + - [ -0.42692446877968, 0.11439406663884 ] + - [ -0.50048700127598, 0.13974110308947 ] + - [ -0.18517611698404, 0.01857036381549 ] + - # 3 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ -0.54781610882702, 0.00000000000000 ] + - [ 0.44207417369686, -0.00529430847275 ] + - [ 0.06543559104581, 0.01255858291152 ] + - # atom 2 + - [ -0.52915012081343, 0.14178534754709 ] + - [ 0.42564090996271, -0.11953121361726 ] + - [ 0.06645637717400, -0.00480532118550 ] + - # 4 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ -0.02121664380229, 0.00000000000000 ] + - [ 0.02426530396524, -0.02409563336110 ] + - [ 0.60862399006595, 0.35771169927159 ] + - # atom 2 + - [ 0.02049368896582, -0.00549126740834 ] + - [ -0.01720206218130, 0.02955489540183 ] + - [ -0.68046772523833, -0.18799934904380 ] + - # 5 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ 0.37381517608114, 0.00000000000000 ] + - [ -0.59898173283154, -0.00765172726599 ] + - [ 0.01671745953722, 0.03384445389444 ] + - # atom 2 + - [ -0.36107746449897, 0.09675041501778 ] + - [ 0.58055190652157, -0.14763676942667 ] + - [ -0.02490739664587, -0.02836441410016 ] + - # 6 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ 0.59984367941539, 0.00000000000000 ] + - [ 0.37413629240458, 0.00391619247757 ] + - [ 0.01110909150984, -0.00843907997746 ] + - # atom 2 + - [ -0.57940407109643, 0.15525085294192 ] + - [ -0.36240122326275, 0.09305077733258 ] + - [ -0.00854635742338, 0.01102676156229 ] + +- q-position: [ 0.3333333, 0.5000000, 0.1666667 ] + dynamical_matrix: + - [ -0.4501028533, 0.0000000000, -0.0544827890, 0.0000000000, 0.5426221822, 0.0000000000, -0.0043529521, 0.0000000000, 0.6702554106, 0.0000000000, -0.2252530819, 0.0000000000 ] + - [ 0.5449898717, -0.0000000000, -0.0193537007, 0.0000000000, 0.4501236047, -0.0000000000, -0.7012774542, -0.0000000000, 0.0247398374, -0.0000000000, 0.0871670072, -0.0000000000 ] + - [ 0.0198304492, -0.0000000000, -0.7047388491, -0.0000000000, -0.0543110791, -0.0000000000, -0.0905052402, -0.0000000000, -0.2239326675, -0.0000000000, -0.6645774420, -0.0000000000 ] + - [ -0.4501030464, 0.0000000000, -0.0544828124, 0.0000000000, 0.5426224151, -0.0000000000, 0.0043529502, -0.0000000000, -0.6702551230, 0.0000000000, 0.2252529853, -0.0000000000 ] + - [ 0.5449901055, -0.0000000000, -0.0193537090, 0.0000000000, 0.4501237978, -0.0000000000, 0.7012771534, -0.0000000000, -0.0247398268, 0.0000000000, -0.0871669698, 0.0000000000 ] + - [ 0.0198304577, -0.0000000000, -0.7047391515, -0.0000000000, -0.0543111024, -0.0000000000, 0.0905052013, 0.0000000000, 0.2239325714, -0.0000000000, 0.6645771569, -0.0000000000 ] + band: + - # 1 + frequency: 686.2613363265 + eigenvector: 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-0.00000000000000 ] + +- q-position: [ 0.3333333, 0.5000000, 0.3333333 ] + dynamical_matrix: + - [ -0.3653370544, 0.0000000000, 0.6000008767, 0.0000000000, -0.0807935574, 0.0000000000, 0.0000000000, 0.0000000000, 0.7071069126, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ 0.5061562975, 0.0287248930, 0.2512976879, 0.0129879865, -0.4225438121, -0.0334366325, 0.6971917337, -0.1100780960, -0.0000000000, 0.0000000000, 0.0214349294, -0.0367046168 ] + - [ -0.3272358875, 0.0492545212, -0.2741094067, 0.0392884157, -0.5559167162, 0.0690473638, -0.0322273067, -0.0277143610, 0.0000000000, 0.0000000000, 0.6949998170, -0.1231615000 ] + - [ -0.3528886272, -0.0945562227, 0.5795565579, 0.1552917117, -0.0780406127, -0.0209109191, 0.0000000000, 0.0000000000, -0.6830125750, -0.1830126679, 0.0000000000, 0.0000000000 ] + - [ 0.4814750694, 0.1587490645, 0.2393734775, 0.0775860881, -0.3994920920, -0.1416597455, -0.7019255483, -0.0741191954, -0.0000000000, -0.0000000000, -0.0302043946, 0.0299061583 ] + - [ 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-0.03343663248660 ] + - [ -0.55591671619029, 0.06904736380975 ] + - # atom 2 + - [ -0.07804061268826, -0.02091091914656 ] + - [ -0.39949209196142, -0.14165974545231 ] + - [ -0.55484529237011, -0.07718723038033 ] + - # 4 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.69719173365899, -0.11007809595234 ] + - [ -0.03222730665403, -0.02771436096336 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.70192554827792, -0.07411919542814 ] + - [ 0.02395617446716, 0.03511104470153 ] + - # 5 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ 0.70710691255898, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.68301257499636, -0.18301266788981 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # 6 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.02143492944884, -0.03670461683908 ] + - [ 0.69499981697897, -0.12316150003191 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.03020439459716, 0.02990615826470 ] + - [ -0.70319455302663, -0.06091429265649 ] + +- q-position: [ 0.3333333, 0.5000000, 0.5000000 ] + dynamical_matrix: + - [ -0.2462320371, 0.0000000000, 0.2401919535, 0.0000000000, 0.6178004491, 0.0000000000, 0.3712737717, -0.0000000000, 0.0000000000, 0.0000000000, -0.6017939855, 0.0000000000 ] + - [ -0.5926600896, -0.0444551452, -0.3386511774, 0.1287256460, -0.1045493142, -0.0677648347, -0.5862738878, 0.1034810027, -0.0989902268, 0.0295631587, -0.3616987256, 0.0638420840 ] + - [ -0.0785261779, -0.2828090647, 0.4236956977, 0.3626770668, -0.1960243931, -0.2537207047, -0.0879238962, 0.0000000000, 0.6948578604, -0.0806208593, -0.0542442054, 0.0000000000 ] + - [ -0.2132432908, -0.1231160714, 0.2080124228, 0.1200960283, 0.5350311129, 0.3089003571, -0.3215323801, -0.1856368062, 0.0000000000, 0.0000000000, 0.5211686556, 0.3008968636 ] + - [ -0.4910313314, -0.3348294735, -0.3576434990, -0.0578459340, -0.0566599690, -0.1109607731, 0.5594683417, 0.2035196795, 0.1005095873, 0.0238926567, 0.3451611787, 0.1255604423 ] + - [ 0.0733988989, -0.2841830454, 0.1855927839, 0.5259356278, -0.0429017703, -0.3177409086, 0.0761442951, 0.0439619293, -0.6420747133, -0.2776090989, 0.0469768398, 0.0271220911 ] + band: + - # 1 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ -0.24623203705622, 0.00000000000000 ] + - [ -0.59266008955130, -0.04445514521435 ] + - [ -0.07852617792645, -0.28280906473115 ] + - # atom 2 + - [ -0.21324329081062, -0.12311607135225 ] + - [ -0.49103133143575, -0.33482947352206 ] + - [ 0.07339889891159, -0.28418304537269 ] + - # 2 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ 0.24019195352548, 0.00000000000000 ] + - [ -0.33865117735915, 0.12872564595602 ] + - [ 0.42369569773078, 0.36267706682695 ] + - # atom 2 + - [ 0.20801242278766, 0.12009602829110 ] + - [ -0.35764349904328, -0.05784593398232 ] + - [ 0.18559278392637, 0.52593562776568 ] + - # 3 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ 0.61780044905977, 0.00000000000000 ] + - [ -0.10454931422734, -0.06776483474313 ] + - [ -0.19602439311217, -0.25372070467953 ] + - # atom 2 + - [ 0.53503111291608, 0.30890035706655 ] + - [ -0.05665996900817, -0.11096077309334 ] + - [ -0.04290177026442, -0.31774090860470 ] + - # 4 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ 0.37127377174037, -0.00000000000000 ] + - [ -0.58627388779259, 0.10348100266718 ] + - [ -0.08792389622588, 0.00000000000000 ] + - # atom 2 + - [ -0.32153238012921, -0.18563680622056 ] + - [ 0.55946834169167, 0.20351967945484 ] + - [ 0.07614429506082, 0.04396192925057 ] + - # 5 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.09899022678293, 0.02956315870082 ] + - [ 0.69485786044912, -0.08062085928268 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.10050958734611, 0.02389265668899 ] + - [ -0.64207471332069, -0.27760909889934 ] + - # 6 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ -0.60179398547010, 0.00000000000000 ] + - [ -0.36169872555907, 0.06384208398778 ] + - [ -0.05424420543584, 0.00000000000000 ] + - # atom 2 + - [ 0.52116865564895, 0.30089686363176 ] + - [ 0.34516117874946, 0.12556044234235 ] + - [ 0.04697683975964, 0.02712209108087 ] + +- q-position: [ 0.3333333, 0.5000000, 0.6666667 ] + dynamical_matrix: + - [ -0.1085288841, 0.0000000000, 0.6809280553, 0.0000000000, -0.1567102206, 0.0000000000, 0.0187948849, 0.0000000000, 0.4577275568, 0.0000000000, 0.5386395897, 0.0000000000 ] + - [ 0.4800396165, -0.0098513761, -0.0425449323, -0.0029026471, -0.5173127931, -0.0057898904, -0.0678230902, -0.4995786479, -0.2107997492, -0.3039808192, 0.1815009204, 0.2757501002 ] + - [ -0.5051746655, 0.0498456023, -0.1852091147, 0.0146866988, 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-0.32196650748356 ] + - # 2 + frequency: 789.2843623074 + eigenvector: + - # atom 1 + - [ 0.68092805531044, 0.00000000000000 ] + - [ -0.04254493233954, -0.00290264710688 ] + - [ -0.18520911469090, 0.01468669878342 ] + - # atom 2 + - [ 0.48148920323106, 0.48148920323106 ] + - [ -0.02803134954137, -0.03213631549732 ] + - [ -0.14134779028174, -0.12057764624031 ] + - # 3 + frequency: 789.2843623074 + eigenvector: + - # atom 1 + - [ -0.15671022059750, 0.00000000000000 ] + - [ -0.51731279310568, -0.00578989035758 ] + - [ -0.45490357505431, 0.02929545774589 ] + - # atom 2 + - [ -0.11081094201538, -0.11081094201538 ] + - [ -0.36170158206557, -0.36988972961897 ] + - [ -0.34238067397873, -0.30095060952963 ] + - # 4 + frequency: 1018.9617302119 + eigenvector: + - # atom 1 + - [ 0.01879488488013, 0.00000000000000 ] + - [ -0.06782309015895, -0.49957864789050 ] + - [ -0.47935298722484, -0.12525590018659 ] + - # atom 2 + - [ -0.01328998067384, -0.01328998067384 ] + - [ -0.30529705580390, 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q-position: [ 0.3333333, 0.6666667, 0.0000000 ] + dynamical_matrix: + - [ -0.1980738499, 0.0000000000, 0.4764937619, 0.0000000000, 0.4834460397, 0.0000000000, 0.1069572714, 0.0000000000, 0.6989710392, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.5501090582, 0.0110173581, -0.1821143468, 0.0110638671, 0.4048819376, -0.0063908127, 0.6603876148, 0.0158520548, -0.1010531959, -0.0024256978, 0.0040572193, 0.2310912994 ] + - [ -0.3877136116, -0.0877677370, -0.4815567767, -0.0881382417, 0.3157805832, 0.0509112223, -0.2240818245, 0.0445506466, 0.0342892326, -0.0068171860, 0.1574266356, 0.6494594493 ] + - [ -0.0000000000, 0.1980739971, -0.0000000000, -0.4764941160, 0.0000000000, -0.4834463989, 0.0000000000, 0.1069571919, -0.0000000000, 0.6989705198, 0.0000000000, -0.0000000000 ] + - [ 0.0110173663, -0.5501094670, 0.0110638753, 0.1821144821, -0.0063908175, -0.4048822385, -0.0158520431, 0.6603871241, 0.0024256960, -0.1010531208, -0.2310911277, 0.0040572163 ] + - [ -0.0877678022, 0.3877138998, -0.0881383072, 0.4815571346, 0.0509112602, -0.3157808179, -0.0445506135, -0.2240816580, 0.0068171810, 0.0342892071, -0.6494589667, 0.1574265186 ] + band: + - # 1 + frequency: 789.2843623064 + eigenvector: + - # atom 1 + - [ -0.19807384993201, 0.00000000000000 ] + - [ 0.55010905820833, 0.01101735814954 ] + - [ -0.38771361162812, -0.08776773695696 ] + - # atom 2 + - [ -0.00000000000000, 0.19807399713159 ] + - [ 0.01101736633714, -0.55010946702466 ] + - [ -0.08776780218200, 0.38771389975946 ] + - # 2 + frequency: 789.2843623064 + eigenvector: + - # atom 1 + - [ 0.47649376190802, 0.00000000000000 ] + - [ -0.18211434679713, 0.01106386708184 ] + - [ -0.48155677668022, -0.08813824172601 ] + - # atom 2 + - [ -0.00000000000000, -0.47649411601678 ] + - [ 0.01106387530401, 0.18211448213633 ] + - [ -0.08813830722639, 0.48155713455158 ] + - # 3 + frequency: 789.2843623064 + eigenvector: + - # atom 1 + - [ 0.48344603965537, 0.00000000000000 ] + - [ 0.40488193756664, -0.00639081272549 ] + - [ 0.31578058323792, 0.05091122232927 ] + - # atom 2 + - [ 0.00000000000000, -0.48344639893074 ] + - [ -0.00639081747486, -0.40488223845670 ] + - [ 0.05091126016421, -0.31578081791186 ] + - # 4 + frequency: 1018.9617302127 + eigenvector: + - # atom 1 + - [ 0.10695727138774, 0.00000000000000 ] + - [ 0.66038761484731, 0.01585205483532 ] + - [ -0.22408182451716, 0.04455064656683 ] + - # atom 2 + - [ 0.00000000000000, 0.10695719190196 ] + - [ -0.01585204305479, 0.66038712407727 ] + - [ -0.04455061345881, -0.22408165798974 ] + - # 5 + frequency: 1018.9617302127 + eigenvector: + - # atom 1 + - [ 0.69897103922458, 0.00000000000000 ] + - [ -0.10105319588160, -0.00242569782713 ] + - [ 0.03428923256181, -0.00681718601766 ] + - # atom 2 + - [ -0.00000000000000, 0.69897051978109 ] + - [ 0.00242569602446, -0.10105312078346 ] + - [ 0.00681718095143, 0.03428920707961 ] + - # 6 + frequency: 1018.9617302127 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00405721932121, 0.23109129939208 ] + - [ 0.15742663557111, 0.64945944931675 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.23109112765554, 0.00405721630607 ] + - [ -0.64945896666803, 0.15742651857880 ] + +- q-position: [ 0.3333333, 0.6666667, 0.1666667 ] + dynamical_matrix: + - [ 0.6965694710, 0.0000000000, -0.1213328932, 0.0000000000, -0.0083023805, 0.0000000000, 0.0594733125, 0.0000000000, 0.3370942710, 0.0000000000, 0.6187331809, 0.0000000000 ] + - [ -0.1193086209, 0.0002046070, -0.6777762632, -0.0073018263, -0.1048118695, 0.1238770837, 0.6178519862, -0.1462213098, -0.2744724748, 0.1070407343, 0.0901477346, -0.0442622983 ] + - [ -0.0235798981, 0.0000000000, -0.1549511338, 0.0428266727, 0.2861386795, -0.6258788182, -0.3036824467, -0.0334442822, -0.5467443378, 0.0254085596, 0.3270640581, -0.0106282285 ] + - [ 0.4925493626, -0.4925493626, -0.0857953753, 0.0857953753, -0.0058706739, 0.0058706739, -0.0420539513, 0.0420539513, -0.2383614678, 0.2383614678, -0.4375101028, 0.4375101028 ] + - [ -0.0842193185, 0.0845086767, -0.4844237227, 0.4740973733, 0.0134811523, 0.1617076298, -0.3334930016, 0.5402810074, 0.1183920311, -0.2697703768, -0.0324458790, 0.0950421751 ] + - [ -0.0166735183, 0.0166735183, -0.0792840257, 0.1398501321, -0.2402327345, -0.6448942365, 0.2383844190, -0.1910870966, 0.3686397901, -0.4045728930, -0.2237537546, 0.2387843283 ] + band: + - # 1 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ 0.69656947100579, 0.00000000000000 ] + - [ -0.11930862091816, 0.00020460698518 ] + - [ -0.02357989813191, 0.00000000000000 ] + - # atom 2 + - [ 0.49254936255523, -0.49254936255678 ] + - [ -0.08421931850638, 0.08450867669508 ] + - [ -0.01667351825974, 0.01667351825979 ] + - # 2 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ -0.12133289316179, 0.00000000000000 ] + - [ -0.67777626324345, -0.00730182627352 ] + - [ -0.15495113383821, 0.04282667274806 ] + - # atom 2 + - [ -0.08579537529477, 0.08579537529504 ] + - [ -0.48442372274070, 0.47409737332203 ] + - [ -0.07928402569380, 0.13985013213573 ] + - # 3 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ -0.00830238052085, 0.00000000000000 ] + - [ -0.10481186949859, 0.12387708368469 ] + - [ 0.28613867952754, -0.62587881824560 ] + - # atom 2 + - [ -0.00587067392909, 0.00587067392911 ] + - [ 0.01348115225460, 0.16170762975209 ] + - [ -0.24023273445986, -0.64489423649186 ] + - # 4 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ 0.05947331246758, 0.00000000000000 ] + - [ 0.61785198616113, -0.14622130984269 ] + - [ -0.30368244666609, -0.03344428221782 ] + - # atom 2 + - [ -0.04205395129278, 0.04205395129291 ] + - [ -0.33349300160250, 0.54028100741581 ] + - [ 0.23838441895616, -0.19108709660981 ] + - # 5 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ 0.33709427096770, 0.00000000000000 ] + - [ -0.27447247480517, 0.10704073427964 ] + - [ -0.54674433781641, 0.02540855964125 ] + - # atom 2 + - [ -0.23836146776049, 0.23836146776124 ] + 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-0.0000000000, 0.0230830755, -0.0000000000 ] + - [ -0.2565965799, 0.0000000000, -0.0000000000, 0.0000000000, 0.6589071003, -0.0000000000, 0.0000000000, 0.0000000000, 0.0688570355, -0.0000000000, -0.7037459322, 0.0000000000 ] + - [ 0.6537763189, -0.0000000000, 0.0880709597, 0.0000000000, 0.2545985122, -0.0000000000, -0.2370444927, -0.0000000000, 0.6630241874, -0.0000000000, 0.0648726734, -0.0000000000 ] + - [ 0.0820676037, -0.0000000000, -0.7016009390, -0.0000000000, 0.0319593861, -0.0000000000, -0.6661903158, -0.0000000001, -0.2359179178, 0.0000000000, -0.0230830584, 0.0000000000 ] + band: + - # 1 + frequency: 789.2843623072 + eigenvector: + - # atom 1 + - [ -0.25659638917556, 0.00000000000000 ] + - [ 0.65377583307725, 0.00000000000103 ] + - [ 0.08206754272438, 0.00000000000000 ] + - # atom 2 + - [ -0.25659657986647, 0.00000000000121 ] + - [ 0.65377631893407, -0.00000000000205 ] + - [ 0.08206760371329, -0.00000000000039 ] + - # 2 + frequency: 789.2843623072 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.08807089423578, 0.00000000000064 ] + - [ -0.70160041762467, -0.00000000000399 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.08807095968611, 0.00000000000023 ] + - [ -0.70160093902258, -0.00000000000069 ] + - # 3 + frequency: 789.2843623072 + eigenvector: + - # atom 1 + - [ 0.65890661059415, 0.00000000000000 ] + - [ 0.25459832304095, 0.00000000000040 ] + - [ 0.03195936236335, 0.00000000000000 ] + - # atom 2 + - [ 0.65890710026393, -0.00000000000310 ] + - [ 0.25459851224699, -0.00000000000080 ] + - [ 0.03195938611411, -0.00000000000015 ] + - # 4 + frequency: 1018.9617302121 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.23704466890792, 0.00000000004899 ] + - [ 0.66619081089409, 0.00000000013469 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.23704449274711, -0.00000000004787 ] + - [ -0.66619031581138, -0.00000000013155 ] + - # 5 + frequency: 1018.9617302121 + eigenvector: + - # atom 1 + - [ -0.06885708668953, 0.00000000000000 ] + - [ -0.66302468016595, -0.00000000000297 ] + - [ 0.23591809316131, -0.00000000000000 ] + - # atom 2 + - [ 0.06885703551808, -0.00000000000032 ] + - [ 0.66302418743616, -0.00000000000015 ] + - [ -0.23591791783771, 0.00000000000111 ] + - # 6 + frequency: 1018.9617302121 + eigenvector: + - # atom 1 + - [ 0.70374645518825, 0.00000000000000 ] + - [ -0.06487272162142, -0.00000000000029 ] + - [ 0.02308307554898, -0.00000000000000 ] + - # atom 2 + - [ -0.70374593219589, 0.00000000000332 ] + - [ 0.06487267341096, -0.00000000000002 ] + - [ -0.02308305839469, 0.00000000000011 ] + +- q-position: [ 0.3333333, 0.6666667, 0.5000000 ] + dynamical_matrix: + - [ -0.1085288841, 0.0000000000, 0.6809280553, 0.0000000000, -0.1567102206, 0.0000000000, 0.0187948849, 0.0000000000, 0.4577275568, 0.0000000000, 0.5386395897, 0.0000000000 ] + - [ 0.4800396165, -0.0098513761, -0.0425449323, -0.0029026471, -0.5173127931, -0.0057898904, -0.0678230902, -0.4995786479, -0.2107997492, -0.3039808192, 0.1815009204, 0.2757501002 ] + - [ -0.5051746655, 0.0498456023, -0.1852091147, 0.0146866988, -0.4549035751, 0.0292954577, -0.4793529872, -0.1252559002, 0.3844948050, -0.0762150090, -0.3100115302, 0.0691369160 ] + - [ -0.0767415669, -0.0767415669, 0.4814892032, 0.4814892032, -0.1108109420, -0.1108109420, -0.0132899807, -0.0132899807, -0.3236620188, -0.3236620188, -0.3808754235, -0.3808754235 ] + - [ 0.3464055004, 0.3324735403, -0.0280313495, -0.0321363155, -0.3617015821, -0.3698897296, -0.3052970558, 0.4012133185, -0.0658889175, 0.3640045602, 0.0666441846, -0.3233250572 ] + - [ -0.3924588867, -0.3219665075, -0.1413477903, -0.1205776462, -0.3423806740, -0.3009506095, 0.2503842654, 0.4275227265, -0.3257707915, -0.2179865722, 0.2680982382, 0.1703239465 ] + band: + - # 1 + frequency: 789.2843623074 + eigenvector: + - # atom 1 + - [ -0.10852888405410, 0.00000000000000 ] + - [ 0.48003961653428, -0.00985137610035 ] + - [ -0.50517466546105, 0.04984560232800 ] + - # atom 2 + - [ -0.07674156690010, -0.07674156690010 ] + - [ 0.34640550036697, 0.33247354032422 ] + - [ -0.39245888670720, -0.32196650748356 ] + - # 2 + frequency: 789.2843623074 + eigenvector: + - # atom 1 + - [ 0.68092805531044, 0.00000000000000 ] + - [ -0.04254493233954, -0.00290264710688 ] + - [ -0.18520911469090, 0.01468669878342 ] + - # atom 2 + - [ 0.48148920323106, 0.48148920323106 ] + - [ -0.02803134954137, -0.03213631549732 ] + - [ -0.14134779028174, -0.12057764624031 ] + - # 3 + frequency: 789.2843623074 + eigenvector: + - # atom 1 + - [ -0.15671022059750, 0.00000000000000 ] + - [ -0.51731279310568, -0.00578989035758 ] + - [ -0.45490357505431, 0.02929545774589 ] + - # atom 2 + - [ -0.11081094201538, -0.11081094201538 ] + - [ -0.36170158206557, -0.36988972961897 ] + - [ -0.34238067397873, -0.30095060952963 ] + - # 4 + frequency: 1018.9617302119 + eigenvector: + - # atom 1 + - [ 0.01879488488013, 0.00000000000000 ] + - [ -0.06782309015895, -0.49957864789050 ] + - [ -0.47935298722484, -0.12525590018659 ] + - # atom 2 + - [ -0.01328998067384, -0.01328998067384 ] + - [ -0.30529705580390, 0.40121331846809 ] + - [ 0.25038426536881, 0.42752272653860 ] + - # 5 + frequency: 1018.9617302119 + eigenvector: + - # atom 1 + - [ 0.45772755680253, 0.00000000000000 ] + - [ -0.21079974915299, -0.30398081919803 ] + - [ 0.38449480495833, -0.07621500900586 ] + - # atom 2 + - [ -0.32366201881995, -0.32366201881995 ] + - [ -0.06588891754138, 0.36400456019224 ] + - [ -0.32577079151506, -0.21798657222298 ] + - # 6 + frequency: 1018.9617302119 + eigenvector: + - # atom 1 + - [ 0.53863958972891, 0.00000000000000 ] + - [ 0.18150092044913, 0.27575010024193 ] + - [ -0.31001153024984, 0.06913691603552 ] + - # atom 2 + - [ -0.38087542346335, -0.38087542346335 ] + - [ 0.06664418462580, -0.32332505715447 ] + - [ 0.26809823820616, 0.17032394654953 ] + +- q-position: [ 0.3333333, 0.6666667, 0.6666667 ] + dynamical_matrix: + - [ -0.2693157222, -0.0000000000, -0.3937957882, 0.0000000000, 0.5219133524, 0.0000000000, 0.0000000000, 0.0000000000, 0.7071070439, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ 0.5207066240, 0.0451569918, 0.2068509502, -0.0568154492, 0.4247668937, -0.0195668432, 0.5338111402, 0.1551189507, -0.0000000000, 0.0000000000, -0.4052265872, 0.1636324001 ] + - [ -0.1577498388, -0.3597347861, 0.3066816507, 0.4526097214, 0.1499969875, 0.1558756217, -0.0305729228, 0.4359466088, 0.0000000000, 0.0000000000, 0.3123030709, 0.4598728239 ] + - [ 0.0000000000, -0.2693159224, 0.0000000000, -0.3937960809, -0.0000000000, 0.5219137402, -0.0000000000, 0.0000000000, 0.0000000000, -0.7071065184, -0.0000000000, -0.0000000000 ] + - [ -0.0451570253, 0.5207070110, 0.0568154914, 0.2068511039, 0.0195668578, 0.4247672094, 0.1551188354, -0.5338107435, 0.0000000000, -0.0000000000, 0.1636322784, 0.4052262861 ] + - [ 0.3597350534, -0.1577499561, -0.4526100577, 0.3066818786, -0.1558757375, 0.1499970990, 0.4359462848, 0.0305729001, 0.0000000000, -0.0000000000, 0.4598724821, -0.3123028388 ] + band: + - # 1 + frequency: 789.2843623072 + eigenvector: + - # atom 1 + - [ -0.26931572220921, -0.00000000000000 ] + - [ 0.52070662404794, 0.04515699178777 ] + - [ -0.15774983882480, -0.35973478607102 ] + - # atom 2 + - [ 0.00000000000127, -0.26931592235255 ] + - [ -0.04515702534887, 0.52070701101349 ] + - [ 0.35973505341049, -0.15774995605570 ] + - # 2 + frequency: 789.2843623072 + eigenvector: + - # atom 1 + - [ -0.39379578820268, 0.00000000000000 ] + - [ 0.20685095015086, -0.05681544922129 ] + - [ 0.30668165071613, 0.45260972137365 ] + - # atom 2 + - [ 0.00000000000186, -0.39379608085402 ] + - [ 0.05681549144300, 0.20685110387346 ] + - [ -0.45261005773431, 0.30668187862602 ] + - # 3 + frequency: 789.2843623072 + eigenvector: + - # atom 1 + - [ 0.52191335237505, 0.00000000000000 ] + - [ 0.42476689370156, -0.01956684324246 ] + - [ 0.14999698751396, 0.15587562167519 ] + - # atom 2 + - [ -0.00000000000246, 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-0.00000000000000, -0.00000000000000 ] + - [ 0.16363227844596, 0.40522628606146 ] + - [ 0.45987248213465, -0.31230283881729 ] + +- q-position: [ 0.3333333, 0.6666667, 0.8333333 ] + dynamical_matrix: + - [ 0.6005789504, 0.0000000000, -0.3602869577, 0.0000000000, -0.0974569690, 0.0000000000, 0.7071070439, 0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ -0.3712957706, 0.0042833724, -0.5706647175, -0.0110125220, -0.1784312550, 0.0671082982, -0.0000000000, -0.0000000000, 0.3872006838, 0.2828300124, 0.2852360986, 0.4344232432 ] + - [ -0.0283878912, -0.0248954570, -0.2045387065, 0.0507676933, 0.5812150630, -0.3411005448, 0.0000000000, -0.0000000000, -0.5151083319, 0.0688955196, 0.4673061502, 0.1074343863 ] + - [ -0.4246737641, 0.4246737641, 0.2547615403, -0.2547615403, 0.0689125349, -0.0689125349, 0.4999998142, -0.4999998142, -0.0000000000, -0.0000000000, -0.0000000000, 0.0000000000 ] + - [ 0.2595171484, -0.2655747563, 0.4113082261, -0.3957341566, 0.0787172762, -0.1736228121, 0.0000000000, -0.0000000000, 0.4737828967, -0.0738011547, 0.5088756225, 0.1054911633 ] + - [ 0.0376770448, -0.0024695257, 0.1087326069, -0.1805290207, -0.1697867302, 0.6521761054, 0.0000000000, -0.0000000000, -0.3155198709, 0.4129527767, 0.4064026288, -0.2544675755 ] + band: + - # 1 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ 0.60057895044447, 0.00000000000000 ] + - [ -0.37129577062121, 0.00428337239838 ] + - [ -0.02838789115972, -0.02489545703189 ] + - # atom 2 + - [ -0.42467376409607, 0.42467376409474 ] + - [ 0.25951714842466, -0.26557475626406 ] + - [ 0.03767704483048, -0.00246952568982 ] + - # 2 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ -0.36028695770105, 0.00000000000000 ] + - [ -0.57066471746856, -0.01101252197103 ] + - [ -0.20453870646375, 0.05076769334559 ] + - # atom 2 + - [ 0.25476154029107, -0.25476154029027 ] + - [ 0.41130822613579, -0.39573415663322 ] + - [ 0.10873260693119, -0.18052902074629 ] + - # 3 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ -0.09745696904864, 0.00000000000000 ] + - [ -0.17843125504347, 0.06710829816261 ] + - [ 0.58121506300513, -0.34110054483059 ] + - # atom 2 + - [ 0.06891253490095, -0.06891253490073 ] + - [ 0.07871727621156, -0.17362281214999 ] + - [ -0.16978673024136, 0.65217610536218 ] + - # 4 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ 0.70710704393140, 0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ 0.49999981421205, -0.49999981421048 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 5 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.38720068375736, 0.28283001236476 ] + - [ -0.51510833186622, 0.06889551961472 ] + - # atom 2 + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.47378289673705, -0.07380115465226 ] + - [ -0.31551987091581, 0.41295277673279 ] + - # 6 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.28523609855276, 0.43442324323564 ] + - [ 0.46730615022839, 0.10743438627899 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.50887562254917, 0.10549116327563 ] + - [ 0.40640262876739, -0.25446757553668 ] + +- q-position: [ 0.3333333, 0.8333333, 0.0000000 ] + dynamical_matrix: + - [ -0.1466510297, 0.0000000000, -0.2135794023, 0.0000000000, 0.6579339850, 0.0000000000, 0.0000000000, 0.0000000000, 0.7071069126, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ 0.6440821288, 0.0115501312, 0.1996152315, 0.0391158829, 0.2083628637, 0.0152723309, 0.6510051324, 0.1322152389, -0.0000000000, -0.0000000000, -0.2155564978, -0.1106663015 ] + - [ -0.1862928235, 0.1697441586, 0.5314346825, -0.3613648272, 0.1309910560, -0.0794713898, 0.2024123154, -0.1331949272, 0.0000000000, -0.0000000000, 0.6330218588, -0.2014246214 ] + - [ 0.0379560936, 0.1416540697, 0.0552784375, 0.2063019373, -0.1702859090, -0.6355156642, 0.0000000000, 0.0000000000, 0.1830126679, 0.6830125750, -0.0000000000, -0.0000000000 ] + - [ -0.1555442093, -0.6251251887, -0.0138811872, -0.2029375183, -0.0391763531, -0.2052159176, 0.0407823977, 0.6630422459, 0.0000000000, 0.0000000000, 0.0511052928, -0.2368540467 ] + - [ 0.2121764762, 0.1360120790, -0.4865972172, -0.4197985413, -0.1106664890, -0.1059589742, 0.1810445150, 0.1610418393, 0.0000000000, 0.0000000000, 0.3583992237, 0.5593194260 ] + band: + - # 1 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ -0.14665102967950, 0.00000000000000 ] + - [ 0.64408212884300, 0.01155013119051 ] + - [ -0.18629282354323, 0.16974415859195 ] + - # atom 2 + - [ 0.03795609356843, 0.14165406965480 ] + - [ -0.15554420933685, -0.62512518870874 ] + - [ 0.21217647618441, 0.13601207901344 ] + - # 2 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ -0.21357940233065, 0.00000000000000 ] + - [ 0.19961523147047, 0.03911588293437 ] + - [ 0.53143468254860, -0.36136482723573 ] + - # atom 2 + - [ 0.05527843750478, 0.20630193733174 ] + - [ -0.01388118721041, -0.20293751827440 ] + - [ -0.48659721721912, -0.41979854132877 ] + - # 3 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ 0.65793398499038, 0.00000000000000 ] + - [ 0.20836286368237, 0.01527233090251 ] + - [ 0.13099105601492, -0.07947138980136 ] + - # atom 2 + - [ -0.17028590900942, -0.63551566423889 ] + - [ -0.03917635312356, -0.20521591762465 ] + - [ -0.11066648901602, -0.10595897416839 ] + - # 4 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.65100513235766, 0.13221523888122 ] + - [ 0.20241231536194, -0.13319492719351 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.04078239769479, 0.66304224589472 ] + - [ 0.18104451501364, 0.16104183925901 ] + - # 5 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ 0.70710691255898, 0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ 0.18301266788981, 0.68301257499636 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.21555649781750, -0.11066630150556 ] + - [ 0.63302185875215, -0.20142462136096 ] + - # atom 2 + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.05110529280401, -0.23685404673737 ] + - [ 0.35839922366064, 0.55931942598331 ] + +- q-position: [ 0.3333333, 0.8333333, 0.1666667 ] + dynamical_matrix: + - [ 0.4224069257, 0.0000000000, -0.5587384007, 0.0000000000, 0.0968688507, 0.0000000000, 0.0000000000, 0.0000000000, 0.7071069329, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.5641627174, 0.0004351438, -0.4018504181, 0.0008254599, 0.1422230060, 0.0028637524, 0.6565855655, -0.0012746750, -0.0000000000, -0.0000000000, 0.2624067908, -0.0060548370 ] + - [ 0.0571221305, -0.0054291578, 0.1619279948, -0.0102990143, 0.6849116595, -0.0357301742, -0.2624696654, -0.0019130300, 0.0000000000, -0.0000000000, 0.6565239176, -0.0090870892 ] + - [ 0.0000000000, -0.4224071069, -0.0000000000, 0.5587386404, 0.0000000000, -0.0968688923, -0.0000000000, -0.0000000000, -0.0000000000, 0.7071066295, -0.0000000000, -0.0000000000 ] + - [ 0.0004351440, 0.5641629595, 0.0008254603, 0.4018505905, 0.0028637537, -0.1422230670, 0.0012746744, 0.6565852838, -0.0000000000, 0.0000000000, 0.0060548344, 0.2624066782 ] + - [ -0.0054291602, -0.0571221551, -0.0102990187, -0.1619280643, -0.0357301895, -0.6849119534, 0.0019130292, -0.2624695528, -0.0000000000, 0.0000000000, 0.0090870853, 0.6565236359 ] + band: + - # 1 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ 0.42240692567313, 0.00000000000000 ] + - [ -0.56416271740523, 0.00043514380599 ] + - [ 0.05712213054672, -0.00542915782444 ] + - # atom 2 + - [ 0.00000000000066, -0.42240710691134 ] + - [ 0.00043514399181, 0.56416295946529 ] + - [ -0.00542916015379, -0.05712215505559 ] + - # 2 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ -0.55873840066327, 0.00000000000000 ] + - [ -0.40185041807694, 0.00082545993762 ] + - [ 0.16192799481817, -0.01029901429230 ] + - # atom 2 + - [ -0.00000000000088, 0.55873864039597 ] + - [ 0.00082546029116, 0.40185059049516 ] + - [ -0.01029901871094, -0.16192806429513 ] + - # 3 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ 0.09686885070712, 0.00000000000000 ] + - [ 0.14222300601071, 0.00286375244486 ] + - [ 0.68491165953617, -0.03573017418090 ] + - # atom 2 + - [ 0.00000000000015, -0.09686889226974 ] + - [ 0.00286375367381, -0.14222306703301 ] + - [ -0.03573018951024, -0.68491195340491 ] + - # 4 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.65658556548869, -0.00127467496023 ] + - [ -0.26246966537499, -0.00191303002957 ] + - # atom 2 + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.00127467441229, 0.65658528377374 ] + - [ 0.00191302920918, -0.26246955275962 ] + - # 5 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ 0.70710693288237, 0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ -0.00000000000111, 0.70710662949069 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.26240679083134, -0.00605483703768 ] + - [ 0.65652391762523, -0.00908708921354 ] + - # atom 2 + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.00605483443938, 0.26240667824295 ] + - [ 0.00908708531360, 0.65652363593675 ] + +- q-position: [ 0.3333333, 0.8333333, 0.3333333 ] + dynamical_matrix: + - [ -0.0279875524, 0.0000000000, 0.7063498694, 0.0000000000, -0.0169170724, 0.0000000000, -0.0000000000, 0.0000000000, 0.7071070439, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.5797780442, 0.0570938452, -0.0133811492, 0.0024050164, 0.4004709121, 0.0059623807, -0.5886723597, 0.2140105757, -0.0000000000, 0.0000000000, 0.3053142334, 0.1201994876 ] + - [ -0.3808426972, -0.1215437272, -0.0278157779, -0.0105325054, -0.5313458464, -0.2386891936, -0.1840931379, 0.2716144593, 0.0000000000, 0.0000000000, -0.6066780528, 0.1558121109 ] + - [ -0.0072437170, 0.0270339197, 0.1828169346, -0.6822820883, -0.0043784638, 0.0163406492, 0.0000000000, 0.0000000000, -0.1830126339, 0.6830124481, 0.0000000000, 0.0000000000 ] + - [ -0.0949092507, 0.5747999881, -0.0011402297, 0.0135476717, 0.1094087979, -0.3852823053, -0.0543586837, -0.6240033846, -0.0000000000, 0.0000000000, -0.1951247827, 0.2638007906 ] + - [ -0.2159717288, 0.3364082156, -0.0173728849, 0.0241419832, -0.3680787547, 0.4514637021, -0.2147124513, -0.2481191270, -0.0000000000, 0.0000000000, 0.0065168874, -0.6263326757 ] + band: + - # 1 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ -0.02798755236059, 0.00000000000000 ] + - [ -0.57977804422640, 0.05709384523194 ] + - [ -0.38084269717432, -0.12154372716886 ] + - # atom 2 + - [ -0.00724371695994, 0.02703391973009 ] + - [ -0.09490925067894, 0.57479998810296 ] + - [ -0.21597172881330, 0.33640821555339 ] + - # 2 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ 0.70634986939796, 0.00000000000000 ] + - [ -0.01338114917951, 0.00240501638422 ] + - [ -0.02781577785568, -0.01053250536176 ] + - # atom 2 + - [ 0.18281693456746, -0.68228208828832 ] + - [ -0.00114022966222, 0.01354767168995 ] + - [ -0.01737288491859, 0.02414198317007 ] + - # 3 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ -0.01691707235156, 0.00000000000000 ] + - [ 0.40047091211628, 0.00596238071818 ] + - [ -0.53134584639991, -0.23868919364760 ] + - # atom 2 + - [ -0.00437846376585, 0.01634064923320 ] + - [ 0.10940879789497, -0.38528230533087 ] + - [ -0.36807875472437, 0.45146370206004 ] + - # 4 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.58867235974827, 0.21401057566965 ] + - [ -0.18409313793853, 0.27161445931925 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.05435868371275, -0.62400338460880 ] + - [ -0.21471245131405, -0.24811912698359 ] + - # 5 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ 0.70710704393140, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.18301263388918, 0.68301244809999 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.30531423342643, 0.12019948758033 ] + - [ -0.60667805276895, 0.15581211094949 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.19512478270436, 0.26380079055788 ] + - [ 0.00651688744486, -0.62633267572133 ] + +- q-position: [ 0.3333333, 0.8333333, 0.5000000 ] + dynamical_matrix: + - [ 0.0000000004, 0.0000000000, -0.0000000001, 0.0000000000, -0.0000000000, 0.0000000000, -0.0000000001, 0.0000000000, -0.0000000000, 0.0000000000, 1.0000000000, 0.0000000000 ] + - [ -0.0000000001, -0.0000000001, 0.0000000000, 0.0000000001, -0.0000000003, 0.0000000000, 0.9266275213, -0.0396456347, -0.3444234384, 0.1454721815, 0.0000000001, 0.0000000000 ] + - [ 0.0000000000, 0.0000000001, -0.0000000004, -0.0000000001, -0.0000000002, -0.0000000000, 0.3700366023, 0.0535030228, 0.9064596459, -0.1963192549, 0.0000000001, 0.0000000000 ] + - [ 0.7887484955, 0.5915613716, -0.1197967119, -0.0898475339, -0.0593679941, -0.0445259956, 0.0000000001, -0.0000000000, -0.0000000002, 0.0000000001, -0.0000000003, -0.0000000002 ] + - [ -0.0578019314, -0.0385663608, 0.0073964572, 0.0514049185, -0.7828672400, -0.6161114217, -0.0000000002, -0.0000000002, -0.0000000000, 0.0000000000, -0.0000000000, -0.0000000000 ] + - [ -0.1180793528, -0.0957068102, -0.7557924016, -0.6353399412, -0.0436846036, 0.0104944314, -0.0000000001, -0.0000000001, -0.0000000003, -0.0000000001, -0.0000000000, -0.0000000000 ] + band: + - # 1 + frequency: 911.3869934275 + eigenvector: + - # atom 1 + - [ 0.00000000036823, 0.00000000000000 ] + - [ -0.00000000012408, -0.00000000008194 ] + - [ 0.00000000002149, 0.00000000009244 ] + - # atom 2 + - [ 0.78874849546522, 0.59156137159529 ] + - [ -0.05780193142155, -0.03856636077584 ] + - [ -0.11807935280946, -0.09570681019761 ] + - # 2 + frequency: 911.3869934275 + eigenvector: + - # atom 1 + - [ -0.00000000005593, 0.00000000000000 ] + - [ 0.00000000001382, 0.00000000007557 ] + - [ -0.00000000036007, -0.00000000010123 ] + - # atom 2 + - [ -0.11979671188912, -0.08984753391669 ] + - [ 0.00739645716596, 0.05140491852737 ] + - [ -0.75579240162468, -0.63533994120363 ] + - # 3 + frequency: 911.3869934275 + eigenvector: + - # atom 1 + - [ -0.00000000002772, 0.00000000000000 ] + - [ -0.00000000025418, 0.00000000003328 ] + - [ -0.00000000016558, -0.00000000004232 ] + - # atom 2 + - [ -0.05936799411048, -0.04452599558234 ] + - [ -0.78286723997373, -0.61611142165110 ] + - [ -0.04368460358321, 0.01049443135408 ] + - # 4 + frequency: 911.3871627529 + eigenvector: + - # atom 1 + - [ -0.00000000009665, 0.00000000000000 ] + - [ 0.92662752126000, -0.03964563465702 ] + - [ 0.37003660230571, 0.05350302281395 ] + - # atom 2 + - [ 0.00000000007828, -0.00000000001129 ] + - [ -0.00000000023585, -0.00000000019004 ] + - [ -0.00000000009362, -0.00000000012272 ] + - # 5 + frequency: 911.3871627529 + eigenvector: + - # atom 1 + - [ -0.00000000002634, 0.00000000000000 ] + - [ -0.34442343836735, 0.14547218153101 ] + - [ 0.90645964589922, -0.19631925493968 ] + - # atom 2 + - [ -0.00000000016284, 0.00000000008323 ] + - [ -0.00000000004757, 0.00000000001258 ] + - [ -0.00000000033301, -0.00000000005709 ] + - # 6 + frequency: 911.3871627529 + eigenvector: + - # atom 1 + - [ 1.00000000000000, 0.00000000000000 ] + - [ 0.00000000008049, 0.00000000000000 ] + - [ 0.00000000005964, 0.00000000000000 ] + - # atom 2 + - [ -0.00000000029879, -0.00000000022409 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + +- q-position: [ 0.3333333, 0.8333333, 0.6666667 ] + dynamical_matrix: + - [ 0.6005789504, 0.0000000000, -0.3602869577, 0.0000000000, -0.0974569690, 0.0000000000, 0.7071070439, 0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ -0.3712957706, 0.0042833724, -0.5706647175, -0.0110125220, -0.1784312550, 0.0671082982, -0.0000000000, -0.0000000000, 0.3872006838, 0.2828300124, 0.2852360986, 0.4344232432 ] + - [ -0.0283878912, -0.0248954570, -0.2045387065, 0.0507676933, 0.5812150630, -0.3411005448, 0.0000000000, -0.0000000000, -0.5151083319, 0.0688955196, 0.4673061502, 0.1074343863 ] + - [ -0.4246737641, 0.4246737641, 0.2547615403, -0.2547615403, 0.0689125349, -0.0689125349, 0.4999998142, -0.4999998142, -0.0000000000, -0.0000000000, -0.0000000000, 0.0000000000 ] + - [ 0.2595171484, -0.2655747563, 0.4113082261, -0.3957341566, 0.0787172762, -0.1736228121, 0.0000000000, -0.0000000000, 0.4737828967, -0.0738011547, 0.5088756225, 0.1054911633 ] + - [ 0.0376770448, -0.0024695257, 0.1087326069, -0.1805290207, -0.1697867302, 0.6521761054, 0.0000000000, -0.0000000000, -0.3155198709, 0.4129527767, 0.4064026288, -0.2544675755 ] + band: + - # 1 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ 0.60057895044447, 0.00000000000000 ] + - [ -0.37129577062121, 0.00428337239838 ] + - [ -0.02838789115972, -0.02489545703189 ] + - # atom 2 + - [ -0.42467376409607, 0.42467376409474 ] + - [ 0.25951714842466, -0.26557475626406 ] + - [ 0.03767704483048, -0.00246952568982 ] + - # 2 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ -0.36028695770105, 0.00000000000000 ] + - [ -0.57066471746856, -0.01101252197103 ] + - [ -0.20453870646375, 0.05076769334559 ] + - # atom 2 + - [ 0.25476154029107, -0.25476154029027 ] + - [ 0.41130822613579, -0.39573415663322 ] + - [ 0.10873260693119, -0.18052902074629 ] + - # 3 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ -0.09745696904864, 0.00000000000000 ] + - [ -0.17843125504347, 0.06710829816261 ] + - [ 0.58121506300513, -0.34110054483059 ] + - # atom 2 + - [ 0.06891253490095, -0.06891253490073 ] + - [ 0.07871727621156, -0.17362281214999 ] + - [ -0.16978673024136, 0.65217610536218 ] + - # 4 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ 0.70710704393140, 0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ 0.49999981421205, -0.49999981421048 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 5 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.38720068375736, 0.28283001236476 ] + - [ -0.51510833186622, 0.06889551961472 ] + - # atom 2 + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.47378289673705, -0.07380115465226 ] + - [ -0.31551987091581, 0.41295277673279 ] + - # 6 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.28523609855276, 0.43442324323564 ] + - [ 0.46730615022839, 0.10743438627899 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.50887562254917, 0.10549116327563 ] + - [ 0.40640262876739, -0.25446757553668 ] + +- q-position: [ 0.3333333, 0.8333333, 0.8333333 ] + dynamical_matrix: + - [ 0.1153853592, 0.0000000000, -0.6972960904, 0.0000000000, -0.0215445284, 0.0000000000, 0.2474025823, 0.0000000000, -0.6572809805, 0.0000000000, 0.0823036418, 0.0000000000 ] + - [ -0.5263537334, 0.2746270038, -0.0956759386, 0.0529177606, 0.2776084606, -0.2418902843, -0.4855415841, -0.0220118965, -0.1203192711, -0.0051926673, 0.4986495414, 0.0246982828 ] + - [ 0.3547157124, -0.0916216343, 0.0422150604, -0.0064546008, 0.5334348969, -0.2817897488, 0.4499986936, -0.0076288357, 0.2312250127, -0.0036372954, 0.4938902256, -0.0061155425 ] + - [ -0.0999266951, 0.0576927043, 0.6038763873, -0.3486481948, 0.0186581169, -0.0107722688, 0.2142568293, -0.1237012381, -0.5692217823, 0.3286403493, 0.0712770141, -0.0411518033 ] + - [ 0.3185223393, -0.5010110435, 0.0563989373, -0.0936661345, -0.1194708883, 0.3482875109, -0.4314971095, 0.2237078345, -0.1067958331, 0.0556626299, 0.4441921212, -0.2279353325 ] + - [ -0.2613821131, 0.2567046292, -0.0333320286, 0.0266973900, -0.3210734353, 0.5107547486, 0.3858957169, -0.2316060129, 0.1984280021, -0.1187624456, 0.4246635286, -0.2522412197 ] + band: + - # 1 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ 0.11538535915606, 0.00000000000000 ] + - [ -0.52635373337553, 0.27462700376249 ] + - [ 0.35471571244656, -0.09162163429958 ] + - # atom 2 + - [ -0.09992669512857, 0.05769270433164 ] + - [ 0.31852233926437, -0.50101104347518 ] + - [ -0.26138211309930, 0.25670462920465 ] + - # 2 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ -0.69729609037928, 0.00000000000000 ] + - [ -0.09567593860296, 0.05291776057749 ] + - [ 0.04221506043213, -0.00645460084616 ] + - # atom 2 + - [ 0.60387638732773, -0.34864819478050 ] + - [ 0.05639893727094, -0.09366613446138 ] + - [ -0.03333202863491, 0.02669738997491 ] + - # 3 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ -0.02154452839803, 0.00000000000000 ] + - [ 0.27760846058210, -0.24189028429623 ] + - [ 0.53343489688766, -0.28178974879256 ] + - # atom 2 + - [ 0.01865811691072, -0.01077226882096 ] + - [ -0.11947088828190, 0.34828751085658 ] + - [ -0.32107343533377, 0.51075474856876 ] + - # 4 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ 0.24740258229343, 0.00000000000000 ] + - [ -0.48554158409159, -0.02201189653289 ] + - [ 0.44999869355349, -0.00762883568197 ] + - # atom 2 + - [ 0.21425682929886, -0.12370123807126 ] + - [ -0.43149710954516, 0.22370783447837 ] + - [ 0.38589571687357, -0.23160601290539 ] + - # 5 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ -0.65728098051493, 0.00000000000000 ] + - [ -0.12031927107194, -0.00519266725023 ] + - [ 0.23122501266426, -0.00363729536822 ] + - # atom 2 + - [ -0.56922178231975, 0.32864034925051 ] + - [ -0.10679583311637, 0.05566262990117 ] + - [ 0.19842800213592, -0.11876244556567 ] + - # 6 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ 0.08230364182817, 0.00000000000000 ] + - [ 0.49864954136270, 0.02469828280429 ] + - [ 0.49389022559422, -0.00611554248696 ] + - # atom 2 + - [ 0.07127701406502, -0.04115180325742 ] + - [ 0.44419212122244, -0.22793533254465 ] + - [ 0.42466352859564, -0.25224121972172 ] + +- q-position: [ 0.5000000, 0.0000000, 0.0000000 ] + dynamical_matrix: + - [ 0.1506821933, -0.0000000000, 0.3294312569, 0.0000000000, -0.6072641417, 0.0000000000, 0.1341883160, 0.0000000000, 0.6942576479, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.5251798743, -0.0104369082, -0.3489815112, 0.0106938870, -0.3196313760, 0.0032115257, 0.6776310025, 0.0365567581, -0.1309746654, -0.0070658059, -0.0531233569, -0.1394762851 ] + - [ 0.4235898077, 0.1481335082, -0.4965226591, -0.1517816057, -0.1642491883, -0.0455823443, -0.1170925311, 0.0881070299, 0.0226320151, -0.0170296057, -0.6039220887, -0.3361585511 ] + - [ 0.1065484403, -0.1065484403, 0.2329431622, -0.2329431622, -0.4294007521, 0.4294007521, -0.0948854330, 0.0948854330, -0.4909141083, 0.4909141083, -0.0000000000, 0.0000000000 ] + - [ -0.3787383997, 0.3639783771, -0.2392055619, 0.2543290076, -0.2237427050, 0.2282844899, -0.5050068209, 0.4533077770, 0.0976093171, -0.0876167622, 0.1361884623, 0.0610607184 ] + - [ 0.4042695838, -0.1947770897, -0.4584205122, 0.2437688272, -0.1483733547, 0.0839101613, 0.0204958368, -0.1450979472, -0.0039615002, 0.0280449906, 0.6647371482, -0.1893373428 ] + band: + - # 1 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ 0.15068219333603, -0.00000000000000 ] + - [ -0.52517987427143, -0.01043690821141 ] + - [ 0.42358980768829, 0.14813350820315 ] + - # atom 2 + - [ 0.10654844030296, -0.10654844030296 ] + - [ -0.37873839974154, 0.36397837711523 ] + - [ 0.40426958384671, -0.19477708966125 ] + - # 2 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ 0.32943125686991, 0.00000000000000 ] + - [ -0.34898151122090, 0.01069388702636 ] + - [ -0.49652265909924, -0.15178160565651 ] + - # atom 2 + - [ 0.23294316222392, -0.23294316222392 ] + - [ -0.23920556194281, 0.25432900762951 ] + - [ -0.45842051221962, 0.24376882722172 ] + - # 3 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ -0.60726414172076, 0.00000000000000 ] + - [ -0.31963137600553, 0.00321152574142 ] + - [ -0.16424918828825, -0.04558234431578 ] + - # atom 2 + - [ -0.42940075213776, 0.42940075213776 ] + - [ -0.22374270496150, 0.22828448990855 ] + - [ -0.14837335474325, 0.08391016125405 ] + - # 4 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ 0.13418831601422, 0.00000000000000 ] + - [ 0.67763100246591, 0.03655675810160 ] + - [ -0.11709253111411, 0.08810702994318 ] + - # atom 2 + - [ -0.09488543295237, 0.09488543295237 ] + - [ -0.50500682088856, 0.45330777699509 ] + - [ 0.02049583681827, -0.14509794720499 ] + - # 5 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ 0.69425764787575, 0.00000000000000 ] + - [ -0.13097466535392, -0.00706580593473 ] + - [ 0.02263201509716, -0.01702960567055 ] + - # atom 2 + - [ -0.49091410829094, 0.49091410829094 ] + - [ 0.09760931705697, -0.08761676218798 ] + - [ -0.00396150022454, 0.02804499057681 ] + - # 6 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.05312335693841, -0.13947628505364 ] + - [ -0.60392208865987, -0.33615855109252 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.13618846230212, 0.06106071835681 ] + - [ 0.66473714822976, -0.18933734281488 ] + +- q-position: [ 0.5000000, 0.0000000, 0.1666667 ] + dynamical_matrix: + - [ 0.0124327561, 0.0000000000, 0.0653543358, 0.0000000000, -0.7039701860, 0.0000000000, 0.5371283348, 0.0000000000, 0.3351162820, 0.0000000000, -0.3149451444, 0.0000000000 ] + - [ -0.5995889388, -0.0945305533, 0.3607112437, -0.0300016727, 0.0228979877, -0.0044547550, -0.4452348429, -0.0791742723, 0.2919433149, 0.0538397942, -0.4486917613, -0.0777410092 ] + - [ -0.3096762301, -0.1884221948, -0.5757947032, -0.1821437739, -0.0589240997, -0.0202373521, 0.0835187876, 0.0039176244, -0.5471109792, -0.0154027918, -0.4397130494, -0.0097079105 ] + - [ 0.0107670873, -0.0062163807, 0.0565985393, -0.0326771819, -0.6096563262, 0.3519852440, -0.4651665835, 0.2685640522, -0.2902190889, 0.1675580691, 0.2727503788, -0.1574725046 ] + - [ -0.5665247726, 0.2179287023, 0.2973843918, -0.2063379211, 0.0176028691, -0.0153069314, 0.4251716384, -0.1540504243, -0.2797501043, 0.0993449853, 0.4274487850, -0.1570201244 ] + - [ -0.3623987351, -0.0083402959, -0.5897249803, 0.1301562721, -0.0611484695, 0.0119359939, -0.0742881721, 0.0383666151, 0.4815131959, -0.2602161690, 0.3856564609, -0.2114491369 ] + band: + - # 1 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ 0.01243275614655, 0.00000000000000 ] + - [ -0.59958893881779, -0.09453055330867 ] + - [ -0.30967623007431, -0.18842219484384 ] + - # atom 2 + - [ 0.01076708728171, -0.00621638074047 ] + - [ -0.56652477257222, 0.21792870231410 ] + - [ -0.36239873510545, -0.00834029591311 ] + - # 2 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ 0.06535433577960, 0.00000000000000 ] + - [ 0.36071124374178, -0.03000167266185 ] + - [ -0.57579470315902, -0.18214377385534 ] + - # atom 2 + - [ 0.05659853931681, -0.03267718191026 ] + - [ 0.29738439177615, -0.20633792108338 ] + - [ -0.58972498025568, 0.13015627212422 ] + - # 3 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ -0.70397018604419, 0.00000000000000 ] + - [ 0.02289798772455, -0.00445475500092 ] + - [ -0.05892409969285, -0.02023735214960 ] + - # atom 2 + - [ -0.60965632620078, 0.35198524404475 ] + - [ 0.01760286911725, -0.01530693142829 ] + - [ -0.06114846954034, 0.01193599390077 ] + - # 4 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ 0.53712833484725, 0.00000000000000 ] + - [ -0.44523484294774, -0.07917427228126 ] + - [ 0.08351878763462, 0.00391762435689 ] + - # atom 2 + - [ -0.46516658348559, 0.26856405219310 ] + - [ 0.42517163835899, -0.15405042425494 ] + - [ -0.07428817208919, 0.03836661514011 ] + - # 5 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ 0.33511628199218, 0.00000000000000 ] + - [ 0.29194331492300, 0.05383979418395 ] + - [ -0.54711097915609, -0.01540279178948 ] + - # atom 2 + - [ -0.29021908890549, 0.16755806910335 ] + - [ -0.27975010425061, 0.09934498533850 ] + - [ 0.48151319593504, -0.26021616895037 ] + - # 6 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ -0.31494514439545, 0.00000000000000 ] + - [ -0.44869176132336, -0.07774100924791 ] + - [ -0.43971304941714, -0.00970791048481 ] + - # atom 2 + - [ 0.27275037881863, -0.15747250463232 ] + - [ 0.42744878499737, -0.15702012436576 ] + - [ 0.38565646094325, -0.21144913688634 ] + +- q-position: [ 0.5000000, 0.0000000, 0.3333333 ] + dynamical_matrix: + - [ -0.3957747178, 0.0000000000, 0.3876513262, 0.0000000000, 0.4394183091, 0.0000000000, -0.4436525764, 0.0000000000, 0.0874878834, 0.0000000000, 0.5436162555, 0.0000000000 ] + - [ -0.5435296805, 0.0086696876, -0.0448909014, 0.0048132706, -0.4499432189, 0.0035623741, 0.5501537470, 0.0056707882, 0.0575525898, -0.0236044695, 0.4397255796, 0.0084268357 ] + - [ 0.2171266263, 0.0268020940, 0.5838745542, 0.0823299582, -0.3195281424, -0.0484907566, 0.0186512671, -0.0111171086, 0.6021217524, 0.3548607693, -0.0816820221, -0.0661829942 ] + - [ -0.3822893055, 0.1024341107, 0.3744427059, -0.1003316207, 0.4244458088, -0.1137299117, 0.4285351630, -0.1148256509, -0.0845067433, 0.0226435136, -0.5250925905, 0.1406981356 ] + - [ -0.5227658640, 0.1490502188, -0.0421155462, 0.0162678947, -0.4336900876, 0.1198949526, -0.5328750246, 0.1369126049, -0.0494822099, 0.0376958450, -0.4269230021, 0.1056695779 ] + - [ 0.2166652693, -0.0303076938, 0.5852885074, -0.0715932749, -0.3211910549, 0.0358615212, -0.0151384099, 0.0155655938, -0.6734491762, -0.1869284659, 0.0960281227, 0.0427869686 ] + band: + - # 1 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ -0.39577471783900, 0.00000000000000 ] + - [ -0.54352968048215, 0.00866968758521 ] + - [ 0.21712662630176, 0.02680209404182 ] + - # atom 2 + - [ -0.38228930545293, 0.10243411067138 ] + - [ -0.52276586396595, 0.14905021879930 ] + - [ 0.21666526932229, -0.03030769377555 ] + - # 2 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ 0.38765132623251, 0.00000000000000 ] + - [ -0.04489090137670, 0.00481327062107 ] + - [ 0.58387455423073, 0.08232995818146 ] + - # atom 2 + - [ 0.37444270587192, -0.10033162065032 ] + - [ -0.04211554619754, 0.01626789471950 ] + - [ 0.58528850736410, -0.07159327490606 ] + - # 3 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ 0.43941830914545, 0.00000000000000 ] + - [ -0.44994321893412, 0.00356237413288 ] + - [ -0.31952814236188, -0.04849075659194 ] + - # atom 2 + - [ 0.42444580877662, -0.11372991169271 ] + - [ -0.43369008755942, 0.11989495255344 ] + - [ -0.32119105494551, 0.03586152121185 ] + - # 4 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ -0.44365257644757, 0.00000000000000 ] + - [ 0.55015374695153, 0.00567078817125 ] + - [ 0.01865126705807, -0.01111710855692 ] + - # atom 2 + - [ 0.42853516302226, -0.11482565086039 ] + - [ -0.53287502458080, 0.13691260494853 ] + - [ -0.01513840987321, 0.01556559383107 ] + - # 5 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ 0.08748788344420, 0.00000000000000 ] + - [ 0.05755258981502, -0.02360446945625 ] + - [ 0.60212175238237, 0.35486076926467 ] + - # atom 2 + - [ -0.08450674330450, 0.02264351362347 ] + - [ -0.04948220985435, 0.03769584498891 ] + - [ -0.67344917616492, -0.18692846586530 ] + - # 6 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ 0.54361625549581, 0.00000000000000 ] + - [ 0.43972557956286, 0.00842683567480 ] + - [ -0.08168202212206, -0.06618299418118 ] + - # atom 2 + - [ -0.52509259054866, 0.14069813558937 ] + - [ -0.42692300207223, 0.10566957786877 ] + - [ 0.09602812270345, 0.04278696857566 ] + +- q-position: [ 0.5000000, 0.0000000, 0.5000000 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 1.0000000000, 0.0000000000 ] + - [ 0.0000000001, 0.0000000000, 0.0000000002, 0.0000000000, -0.0000000003, 0.0000000000, 0.9891146345, 0.0000000000, -0.1471470005, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.0000000001, 0.0000000000, -0.0000000005, 0.0000000000, 0.0000000002, 0.0000000000, -0.1471470005, 0.0000000000, -0.9891146345, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.2355711279, 0.0000000000, -0.9691586550, 0.0000000000, -0.0723722673, 0.0000000000, 0.0000000002, 0.0000000000, 0.0000000004, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.1191211467, 0.0000000000, 0.1027004399, 0.0000000000, -0.9875539338, 0.0000000000, -0.0000000004, 0.0000000000, -0.0000000002, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.9645291059, 0.0000000000, 0.2240181265, 0.0000000000, 0.1396405487, 0.0000000000, -0.0000000001, 0.0000000000, 0.0000000001, 0.0000000000, 0.0000000000, 0.0000000000 ] + band: + - # 1 + frequency: 911.3869934275 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000008413, 0.00000000000000 ] + - [ 0.00000000013538, 0.00000000000000 ] + - # atom 2 + - [ 0.23557112788278, 0.00000000000000 ] + - [ 0.11912114666554, 0.00000000000000 ] + - [ 0.96452910589838, 0.00000000000000 ] + - # 2 + frequency: 911.3869934275 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000019242, 0.00000000000000 ] + - [ -0.00000000046106, 0.00000000000000 ] + - # atom 2 + - [ -0.96915865503560, 0.00000000000000 ] + - [ 0.10270043985877, 0.00000000000000 ] + - [ 0.22401812654872, 0.00000000000000 ] + - # 3 + frequency: 911.3869934275 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000033919, 0.00000000000000 ] + - [ 0.00000000024163, 0.00000000000000 ] + - # atom 2 + - [ -0.07237226732400, 0.00000000000000 ] + - [ -0.98755393375243, 0.00000000000000 ] + - [ 0.13964054874026, 0.00000000000000 ] + - # 4 + frequency: 911.3871627529 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.98911463453530, 0.00000000000000 ] + - [ -0.14714700047263, 0.00000000000000 ] + - # atom 2 + - [ 0.00000000020845, 0.00000000000000 ] + - [ -0.00000000040048, 0.00000000000000 ] + - [ -0.00000000006707, 0.00000000000000 ] + - # 5 + frequency: 911.3871627529 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.14714700047263, 0.00000000000000 ] + - [ -0.98911463453530, 0.00000000000000 ] + - # atom 2 + - [ 0.00000000043531, 0.00000000000000 ] + - [ -0.00000000021324, 0.00000000000000 ] + - [ 0.00000000007168, 0.00000000000000 ] + - # 6 + frequency: 911.3871627529 + eigenvector: + - # atom 1 + - [ 1.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + +- q-position: [ 0.5000000, 0.0000000, 0.6666667 ] + dynamical_matrix: + - [ -0.3039233908, 0.0000000000, 0.6353758465, 0.0000000000, 0.0626716417, 0.0000000000, -0.0897216070, 0.0000000000, -0.6997179252, 0.0000000000, 0.0484275747, 0.0000000000 ] + - [ 0.6340828125, -0.0499992519, 0.2951215653, -0.0266184698, 0.0829639046, 0.0273934203, -0.6809949433, -0.0072301402, 0.0752421333, 0.0015154885, -0.1745222918, 0.0085016585 ] + - [ -0.0329993466, 0.0445006268, -0.0806943317, 0.0445006268, 0.6580640759, -0.2353511352, -0.1672750820, -0.0127696528, 0.0687465638, 0.0023305377, 0.6833919311, 0.0100150639 ] + - [ 0.2935676706, 0.0786612203, -0.6137263956, -0.1644474921, -0.0605362023, -0.0162206265, -0.0866643530, -0.0232216434, -0.6758751128, -0.1811001907, 0.0467774103, 0.0125339693 ] + - [ -0.6254181880, -0.1158172254, -0.2919551257, -0.0506716519, -0.0730470935, -0.0479326863, -0.6559188179, -0.1832381039, 0.0722860287, 0.0209379310, -0.1707758531, -0.0369576940 ] + - [ 0.0433925631, -0.0344434709, 0.0894624152, -0.0220990912, -0.6965549600, 0.0570122664, -0.1582701748, -0.0556284731, 0.0658008450, 0.0200440317, 0.6575133378, 0.1865485173 ] + band: + - # 1 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ -0.30392339082820, 0.00000000000000 ] + - [ 0.63408281247820, -0.04999925188074 ] + - [ -0.03299934664512, 0.04450062676181 ] + - # atom 2 + - [ 0.29356767058040, 0.07866122025607 ] + - [ -0.62541818798860, -0.11581722542521 ] + - [ 0.04339256314754, -0.03444347088438 ] + - # 2 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ 0.63537584645528, 0.00000000000000 ] + - [ 0.29512156525907, -0.02661846981522 ] + - [ -0.08069433168060, 0.04450062676181 ] + - # atom 2 + - [ -0.61372639558489, -0.16444749207098 ] + - [ -0.29195512568599, -0.05067165191572 ] + - [ 0.08946241521479, -0.02209909122752 ] + - # 3 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ 0.06267164168368, 0.00000000000000 ] + - [ 0.08296390458081, 0.02739342027111 ] + - [ 0.65806407587601, -0.23535113523261 ] + - # atom 2 + - [ -0.06053620226595, -0.01622062651004 ] + - [ -0.07304709349298, -0.04793268629327 ] + - [ -0.69655495997439, 0.05701226640169 ] + - # 4 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ -0.08972160704307, 0.00000000000000 ] + - [ -0.68099494329298, -0.00723014015627 ] + - [ -0.16727508199513, -0.01276965282364 ] + - # atom 2 + - [ -0.08666435301399, -0.02322164340271 ] + - [ -0.65591881787826, -0.18323810387339 ] + - [ -0.15827017482430, -0.05562847310603 ] + - # 5 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ -0.69971792517859, 0.00000000000000 ] + - [ 0.07524213327042, 0.00151548853692 ] + - [ 0.06874656377177, 0.00233053773744 ] + - # atom 2 + - [ -0.67587511276729, -0.18110019065067 ] + - [ 0.07228602873525, 0.02093793104169 ] + - [ 0.06580084496376, 0.02004403168344 ] + - # 6 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ 0.04842757469428, 0.00000000000000 ] + - [ -0.17452229181032, 0.00850165847286 ] + - [ 0.68339193113850, 0.01001506394936 ] + - # atom 2 + - [ 0.04677741033887, 0.01253396932435 ] + - [ -0.17077585313752, -0.03695769396502 ] + - [ 0.65751333784175, 0.18654851733452 ] + +- q-position: [ 0.5000000, 0.0000000, 0.8333333 ] + dynamical_matrix: + - [ -0.6980386142, 0.0000000000, 0.0771078494, 0.0000000000, 0.0824394208, 0.0000000000, -0.2993961033, 0.0000000000, -0.2424763444, 0.0000000000, 0.5929312020, 0.0000000000 ] + - [ -0.1028767704, 0.0059411818, -0.6416757521, 0.0643628592, -0.2709106970, -0.0098946275, 0.6221661556, -0.1107539667, -0.2160863620, 0.0353256936, 0.2257905993, -0.0414781022 ] + - [ 0.0460002026, -0.0026329423, -0.2689194476, 0.0764601021, 0.6410248569, -0.0938091188, -0.1047183008, 0.0062529191, -0.6268268631, 0.0187696602, -0.3092145209, 0.0108331256 ] + - [ 0.6045194321, 0.3490194569, -0.0667773851, -0.0385539413, -0.0713946633, -0.0412197281, -0.2592845200, -0.1496979874, -0.2099905840, -0.1212381202, 0.5134932633, 0.2964654738 ] + - [ 0.0920645270, 0.0462931907, 0.5878891842, 0.2650981187, 0.2296683306, 0.1440244091, 0.5941884245, 0.2151672368, -0.2047990379, -0.0774501997, 0.2162793532, 0.0769741764 ] + - [ -0.0411538328, -0.0207199153, 0.2711212406, 0.0682433623, -0.6020486282, -0.2392714512, -0.0938151280, -0.0469439435, -0.5522325804, -0.2971583015, -0.2732040760, -0.1452254362 ] + band: + - # 1 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ -0.69803861420559, 0.00000000000000 ] + - [ -0.10287677038320, 0.00594118176787 ] + - [ 0.04600020257895, -0.00263294227840 ] + - # atom 2 + - [ 0.60451943210014, 0.34901945685295 ] + - [ 0.09206452699637, 0.04629319071465 ] + - [ -0.04115383280930, -0.02071991527976 ] + - # 2 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ 0.07710784942264, 0.00000000000000 ] + - [ -0.64167575213337, 0.06436285915166 ] + - [ -0.26891944760464, 0.07646010209921 ] + - # atom 2 + - [ -0.06677738508275, -0.03855394125326 ] + - [ 0.58788918415600, 0.26509811872397 ] + - [ 0.27112124057436, 0.06824336228884 ] + - # 3 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ 0.08243942081940, 0.00000000000000 ] + - [ -0.27091069704996, -0.00989462754321 ] + - [ 0.64102485690520, -0.09380911876785 ] + - # atom 2 + - [ -0.07139466333553, -0.04121972809542 ] + - [ 0.22966833057230, 0.14402440913346 ] + - [ -0.60204862823655, -0.23927145115463 ] + - # 4 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ -0.29939610328972, 0.00000000000000 ] + - [ 0.62216615563184, -0.11075396665510 ] + - [ -0.10471830081025, 0.00625291908760 ] + - # atom 2 + - [ -0.25928451999425, -0.14969798741520 ] + - [ 0.59418842453683, 0.21516723680259 ] + - [ -0.09381512803425, -0.04694394348560 ] + - # 5 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ -0.24247634444549, 0.00000000000000 ] + - [ -0.21608636202157, 0.03532569363454 ] + - [ -0.62682686308652, 0.01876966023395 ] + - # atom 2 + - [ -0.20999058400794, -0.12123812020412 ] + - [ -0.20479903786813, -0.07745019968602 ] + - [ -0.55223258038326, -0.29715830146101 ] + - # 6 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ 0.59293120195314, 0.00000000000000 ] + - [ 0.22579059932485, -0.04147810218437 ] + - [ -0.30921452094817, 0.01083312564403 ] + - # atom 2 + - [ 0.51349326326823, 0.29646547377461 ] + - [ 0.21627935324628, 0.07697417644329 ] + - [ -0.27320407596111, -0.14522543615329 ] + +- q-position: [ 0.5000000, 0.1666667, 0.0000000 ] + dynamical_matrix: + - [ 0.0281941368, 0.0000000000, -0.7063556115, 0.0000000000, -0.0163286948, 0.0000000000, 0.2703430583, 0.0000000000, -0.6528741663, 0.0000000000, -0.0258876096, 0.0000000000 ] + - [ 0.6933371170, 0.0587652408, 0.0293009336, 0.0046572622, -0.0703569596, -0.0999986875, -0.6433265095, -0.1118945200, -0.2651497342, -0.0457212719, -0.0312676399, -0.0154386386 ] + - [ -0.1136833703, 0.0459484062, 0.0097024264, 0.0093361527, -0.6160056247, -0.3245310313, 0.0200858054, -0.0110464623, 0.0361790867, -0.0071968721, -0.7026656123, 0.0661442861 ] + - [ 0.0244168492, -0.0140970745, -0.6117221661, 0.3531779573, -0.0141410706, 0.0081643509, -0.2341238558, 0.1351714712, 0.5654053709, -0.3264369431, 0.0224193179, -0.0129437992 ] + - [ 0.6298304474, -0.2957764940, 0.0277039958, -0.0106171640, -0.1109303057, -0.0514229460, 0.6130840971, -0.2247596614, 0.2524869332, -0.0929790442, 0.0347978748, -0.0022635657 ] + - [ -0.0754785160, 0.0966342136, 0.0130706297, 0.0032341335, -0.6957423340, 0.0269507064, -0.0118715815, 0.0196094113, -0.0277335603, 0.0243222070, 0.5754538807, -0.4086152629 ] + band: + - # 1 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ 0.02819413680430, 0.00000000000000 ] + - [ 0.69333711704508, 0.05876524082728 ] + - [ -0.11368337033036, 0.04594840615311 ] + - # atom 2 + - [ 0.02441684918661, -0.01409707445064 ] + - [ 0.62983044739688, -0.29577649401229 ] + - [ -0.07547851600227, 0.09663421361907 ] + - # 2 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ -0.70635561146258, 0.00000000000000 ] + - [ 0.02930093357435, 0.00465726220353 ] + - [ 0.00970242644418, 0.00933615266286 ] + - # atom 2 + - [ -0.61172216609831, 0.35317795726569 ] + - [ 0.02770399581845, -0.01061716396222 ] + - [ 0.01307062971853, 0.00323413354521 ] + - # 3 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ -0.01632869483059, 0.00000000000000 ] + - [ -0.07035695956029, -0.09999868753984 ] + - [ -0.61600562466724, -0.32453103134352 ] + - # atom 2 + - [ -0.01414107060131, 0.00816435091829 ] + - [ -0.11093030567796, -0.05142294603808 ] + - [ -0.69574233402328, 0.02695070643689 ] + - # 4 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ 0.27034305834512, 0.00000000000000 ] + - [ -0.64332650949096, -0.11189452002307 ] + - [ 0.02008580543744, -0.01104646232193 ] + - # atom 2 + - [ -0.23412385581038, 0.13517147117567 ] + - [ 0.61308409710849, -0.22475966142538 ] + - [ -0.01187158150972, 0.01960941129782 ] + - # 5 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ -0.65287416628804, 0.00000000000000 ] + - [ -0.26514973416944, -0.04572127194989 ] + - [ 0.03617908674079, -0.00719687208205 ] + - # atom 2 + - [ 0.56540537088697, -0.32643694308246 ] + - [ 0.25248693324020, -0.09297904418900 ] + - [ -0.02773356026285, 0.02432220698552 ] + - # 6 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ -0.02588760955768, 0.00000000000000 ] + - [ -0.03126763987628, -0.01543863863882 ] + - [ -0.70266561233246, 0.06614428607750 ] + - # atom 2 + - [ 0.02241931790096, -0.01294379922515 ] + - [ 0.03479787483825, -0.00226356570585 ] + - [ 0.57545388070246, -0.40861526290347 ] + +- q-position: [ 0.5000000, 0.1666667, 0.1666667 ] + dynamical_matrix: + - [ -0.0228596700, 0.0000000000, 0.1946153954, 0.0000000000, -0.6794130537, 0.0000000000, 0.7071069126, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.0825990436, -0.0337131017, 0.6708839892, 0.0746863146, 0.1893931317, 0.0225279408, 0.0000000000, -0.0000000000, -0.6964216806, 0.1196142968, 0.0081536545, -0.0249592954 ] + - [ 0.6027162337, -0.3581217895, -0.0803821469, 0.0000000000, -0.0433042865, 0.0120494387, 0.0000000000, 0.0000000000, -0.0145257947, -0.0218734953, -0.7030631923, 0.0708017293 ] + - [ -0.0220807538, 0.0059165202, 0.1879841064, -0.0503701895, -0.6562628592, 0.1758451031, -0.6830125750, 0.1830126679, 0.0000000000, -0.0000000000, -0.0000000000, 0.0000000000 ] + - [ 0.0710589830, -0.0539425812, 0.6673546602, -0.1014961510, 0.1887704474, -0.0272582398, -0.0000000000, 0.0000000000, 0.6417329908, -0.2957856230, -0.0014158839, 0.0262191394 ] + - [ 0.4894906183, -0.5019137120, -0.0776432205, 0.0208044382, -0.0387101189, 0.0228468466, -0.0000000000, 0.0000000000, 0.0196921101, 0.0173686153, 0.6607818135, -0.2503552699 ] + band: + - # 1 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ -0.02285966999830, 0.00000000000000 ] + - [ 0.08259904358386, -0.03371310166587 ] + - [ 0.60271623369737, -0.35812178949573 ] + - # atom 2 + - [ -0.02208075383652, 0.00591652015874 ] + - [ 0.07105898304779, -0.05394258121389 ] + - [ 0.48949061834842, -0.50191371200337 ] + - # 2 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ 0.19461539537970, 0.00000000000000 ] + - [ 0.67088398920006, 0.07468631459965 ] + - [ -0.08038214689247, 0.00000000000000 ] + - # atom 2 + - [ 0.18798410644139, -0.05037018951065 ] + - [ 0.66735466021305, -0.10149615103015 ] + - [ -0.07764322050648, 0.02080443823238 ] + - # 3 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ -0.67941305373099, 0.00000000000000 ] + - [ 0.18939313165526, 0.02252794075697 ] + - [ -0.04330428646067, 0.01204943867669 ] + - # atom 2 + - [ -0.65626285916927, 0.17584510313621 ] + - [ 0.18877044744527, -0.02725823982207 ] + - [ -0.03871011885289, 0.02284684657003 ] + - # 4 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ 0.70710691255898, 0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.68301257499636, 0.18301266788981 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # 5 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.69642168064199, 0.11961429684760 ] + - [ -0.01452579472687, -0.02187349532416 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.64173299077582, -0.29578562298301 ] + - [ 0.01969211012975, 0.01736861527050 ] + - # 6 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00815365446116, -0.02495929544421 ] + - [ -0.70306319233075, 0.07080172927442 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00141588388329, 0.02621913939483 ] + - [ 0.66078181349173, -0.25035526991079 ] + +- q-position: [ 0.5000000, 0.1666667, 0.3333333 ] + dynamical_matrix: + - [ -0.5483717984, 0.0000000000, -0.3828184086, 0.0000000000, 0.2296480398, 0.0000000000, 0.0000000000, 0.0000000000, 0.7071069329, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.4450567072, 0.0000000000, -0.4404400473, -0.0000000000, 0.3285374828, 0.0000000000, 0.7013257533, -0.0000000000, -0.0000000000, -0.0000000000, -0.0902352606, -0.0000000000 ] + - [ 0.0348236062, -0.0000000000, -0.3993274549, -0.0000000000, -0.5825158244, -0.0000000000, 0.0902352606, -0.0000000000, 0.0000000000, 0.0000000000, 0.7013257533, -0.0000000000 ] + - [ -0.5483720337, -0.0000000000, -0.3828185729, -0.0000000000, 0.2296481383, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071066295, -0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.4450568981, 0.0000000000, -0.4404402363, -0.0000000000, 0.3285376237, 0.0000000000, -0.7013254524, -0.0000000000, -0.0000000000, -0.0000000000, 0.0902352219, 0.0000000000 ] + - [ 0.0348236212, 0.0000000000, -0.3993276262, -0.0000000000, -0.5825160744, -0.0000000000, -0.0902352219, 0.0000000000, -0.0000000000, -0.0000000000, -0.7013254524, -0.0000000000 ] + band: + - # 1 + frequency: 686.2613363265 + eigenvector: + - # atom 1 + - [ -0.54837179843291, 0.00000000000000 ] + - [ 0.44505670717734, 0.00000000000000 ] + - [ 0.03482360621193, -0.00000000000000 ] + - # atom 2 + - [ -0.54837203371771, -0.00000000000000 ] + - [ 0.44505689813369, 0.00000000000000 ] + - [ 0.03482362115337, 0.00000000000000 ] + - # 2 + frequency: 686.2613363265 + eigenvector: + - # atom 1 + - [ -0.38281840861924, 0.00000000000000 ] + - [ -0.44044004732164, -0.00000000000000 ] + - [ -0.39932745486285, -0.00000000000000 ] + - # atom 2 + - [ -0.38281857287157, -0.00000000000000 ] + - [ -0.44044023629716, -0.00000000000000 ] + - [ -0.39932762619857, -0.00000000000000 ] + - # 3 + frequency: 686.2613363265 + eigenvector: + - # atom 1 + - [ 0.22964803978127, 0.00000000000000 ] + - [ 0.32853748276485, 0.00000000000000 ] + - [ -0.58251582443127, -0.00000000000000 ] + - # atom 2 + - [ 0.22964813831422, 0.00000000000000 ] + - [ 0.32853762372738, 0.00000000000000 ] + - [ -0.58251607436593, -0.00000000000000 ] + - # 4 + frequency: 1091.0078782863 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.70132575332383, -0.00000000000000 ] + - [ 0.09023526059736, -0.00000000000000 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.70132545241263, -0.00000000000000 ] + - [ -0.09023522188097, 0.00000000000000 ] + - # 5 + frequency: 1091.0078782863 + eigenvector: + - # atom 1 + - [ 0.70710693288237, 0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.70710662949069, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # 6 + frequency: 1091.0078782863 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.09023526059736, -0.00000000000000 ] + - [ 0.70132575332383, -0.00000000000000 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.09023522188097, 0.00000000000000 ] + - [ -0.70132545241263, -0.00000000000000 ] + +- q-position: [ 0.5000000, 0.1666667, 0.5000000 ] + dynamical_matrix: + - [ 0.0813307556, 0.0000000000, 0.3879437452, 0.0000000000, 0.5855634783, -0.0000000000, -0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, 0.7071070439, 0.0000000000 ] + - [ -0.0531980041, 0.0294909708, -0.5827703452, 0.0338616724, 0.3934820950, -0.0265299110, -0.5900274003, -0.0115976448, -0.3894794622, 0.0062675085, -0.0000000000, 0.0000000000 ] + - [ -0.6752847075, -0.1835095515, 0.0818746052, 0.0450326530, 0.0395493835, -0.0043465238, -0.3891180284, -0.0179079070, 0.5901104004, 0.0060459700, 0.0000000000, 0.0000000000 ] + - [ 0.0785595357, 0.0210499641, 0.3747251611, 0.1004073043, 0.5656113070, 0.1515550929, -0.0000000000, -0.0000000000, -0.0000000000, -0.0000000000, -0.6830124481, -0.1830126339 ] + - [ -0.0590181949, 0.0147174447, -0.5716773978, -0.1181242881, 0.3869412515, 0.0762147905, 0.5669205915, 0.1639126712, 0.3778301412, 0.0947506838, -0.0000000000, -0.0000000000 ] + - [ -0.6047796216, -0.3520334199, 0.0674295375, 0.0646889578, 0.0393267633, 0.0060377186, 0.3712239698, 0.1180087787, -0.5684376415, -0.1585716511, -0.0000000000, -0.0000000000 ] + band: + - # 1 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ 0.08133075561070, 0.00000000000000 ] + - [ -0.05319800413197, 0.02949097082871 ] + - [ -0.67528470745086, -0.18350955150442 ] + - # atom 2 + - [ 0.07855953569784, 0.02104996414804 ] + - [ -0.05901819486678, 0.01471744467229 ] + - [ -0.60477962158181, -0.35203341993915 ] + - # 2 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ 0.38794374522080, 0.00000000000000 ] + - [ -0.58277034524304, 0.03386167244074 ] + - [ 0.08187460516853, 0.04503265304179 ] + - # atom 2 + - [ 0.37472516113472, 0.10040730430988 ] + - [ -0.57167739783691, -0.11812428812292 ] + - [ 0.06742953750133, 0.06468895780117 ] + - # 3 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ 0.58556347833386, -0.00000000000000 ] + - [ 0.39348209499990, -0.02652991100383 ] + - [ 0.03954938345484, -0.00434652379596 ] + - # atom 2 + - [ 0.56561130699086, 0.15155509293843 ] + - [ 0.38694125153250, 0.07621479052463 ] + - [ 0.03932676325708, 0.00603771855805 ] + - # 4 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.59002740025537, -0.01159764482857 ] + - [ -0.38911802840200, -0.01790790697592 ] + - # atom 2 + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.56692059145489, 0.16391267117022 ] + - [ 0.37122396984785, 0.11800877868738 ] + - # 5 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.38947946222726, 0.00626750850688 ] + - [ 0.59011040040333, 0.00604597002170 ] + - # atom 2 + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.37783014115498, 0.09475068375317 ] + - [ -0.56843764148622, -0.15857165108336 ] + - # 6 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ 0.70710704393140, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.68301244809999, -0.18301263388918 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + +- q-position: [ 0.5000000, 0.1666667, 0.6666667 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 1.0000000000, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.0000000006, -0.0000000000, 0.0000000002, 0.0000000000, 0.0000000001, -0.0000000001, 0.9318426799, 0.0403371449, 0.0000000000, 0.0000000000, 0.3597007893, -0.0256413123 ] + - [ 0.0000000002, -0.0000000000, -0.0000000001, 0.0000000000, -0.0000000003, 0.0000000001, -0.3564811786, -0.0544362381, 0.0000000000, 0.0000000000, 0.9320731975, 0.0346037524 ] + - [ -0.9378295208, -0.2679512845, 0.1859803736, 0.0531372482, -0.1020558485, -0.0291588131, 0.0000000004, 0.0000000002, 0.0000000000, 0.0000000000, 0.0000000003, 0.0000000001 ] + - [ -0.1762819965, -0.0503662834, -0.9507369699, -0.1880313892, -0.1126437800, 0.1201777219, 0.0000000004, 0.0000000001, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.1180201393, -0.0337200389, -0.0577873699, -0.1413922352, 0.9792231952, 0.0522014886, -0.0000000001, -0.0000000001, 0.0000000000, 0.0000000000, 0.0000000003, 0.0000000001 ] + band: + - # 1 + frequency: 911.3869934275 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000061915, -0.00000000004576 ] + - [ 0.00000000017129, -0.00000000002621 ] + - # atom 2 + - [ -0.93782952076828, -0.26795128451625 ] + - [ -0.17628199650360, -0.05036628336439 ] + - [ -0.11802013932279, -0.03372003891789 ] + - # 2 + frequency: 911.3869934275 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000024041, 0.00000000000156 ] + - [ -0.00000000010663, 0.00000000001848 ] + - # atom 2 + - [ 0.18598037359551, 0.05313724818369 ] + - [ -0.95073696986861, -0.18803138920352 ] + - [ -0.05778736989643, -0.14139223519148 ] + - # 3 + frequency: 911.3869934275 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000011017, -0.00000000007530 ] + - [ -0.00000000029192, 0.00000000009778 ] + - # atom 2 + - [ -0.10205584850427, -0.02915881308358 ] + - [ -0.11264377999369, 0.12017772188201 ] + - [ 0.97922319518195, 0.05220148863068 ] + - # 4 + frequency: 911.3871627529 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.93184267985683, 0.04033714487650 ] + - [ -0.35648117863938, -0.05443623808033 ] + - # atom 2 + - [ 0.00000000043944, 0.00000000018489 ] + - [ 0.00000000037016, 0.00000000009358 ] + - [ -0.00000000011634, -0.00000000007184 ] + - # 5 + frequency: 911.3871627529 + eigenvector: + - # atom 1 + - [ 1.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 911.3871627529 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.35970078932566, -0.02564131234856 ] + - [ 0.93207319754541, 0.03460375235462 ] + - # atom 2 + - [ 0.00000000033043, 0.00000000012285 ] + - [ 0.00000000002455, 0.00000000001475 ] + - [ 0.00000000026572, 0.00000000010046 ] + +- q-position: [ 0.5000000, 0.1666667, 0.8333333 ] + dynamical_matrix: + - [ 0.0614392691, 0.0000000000, 0.4724955207, 0.0000000000, -0.5224680158, 0.0000000000, -0.0117916520, 0.0000000000, 0.1527402451, 0.0000000000, 0.6903127886, 0.0000000000 ] + - [ 0.2150615255, -0.1062041544, 0.4800099279, 0.0289016566, 0.4593884344, 0.0136482951, -0.6961685784, 0.0174057336, 0.1001112741, 0.0607674657, -0.0340425363, -0.0131482357 ] + - [ 0.1119517200, -0.6528099837, -0.1180789251, 0.1776517439, -0.0936201449, 0.0838931450, 0.0470440741, -0.1126700249, 0.5551797658, -0.3933589514, -0.1220368035, 0.0851109495 ] + - [ -0.0434441561, -0.0434441561, -0.3341050351, -0.3341050351, 0.3694409515, 0.3694409515, -0.0083379509, -0.0083379509, 0.1080035828, 0.1080035828, 0.4881244912, 0.4881244912 ] + - [ -0.2271693097, -0.0769738425, -0.3189819548, -0.3598550999, -0.3151861094, -0.3344877277, -0.5045728599, -0.4799574537, 0.0278202530, 0.1137583633, -0.0147744907, -0.0333688901 ] + - [ -0.5407685886, 0.3824448302, 0.2091133168, -0.0421243755, 0.1255209443, 0.0068780327, 0.1129348385, -0.0464045204, 0.6707176607, 0.1144245102, -0.1464754720, -0.0261105023 ] + band: + - # 1 + frequency: 789.2843623074 + eigenvector: + - # atom 1 + - [ 0.06143926906416, 0.00000000000000 ] + - [ 0.21506152550116, -0.10620415444700 ] + - [ 0.11195171996780, -0.65280998373418 ] + - # atom 2 + - [ -0.04344415607213, -0.04344415607213 ] + - [ -0.22716930967575, -0.07697384245799 ] + - [ -0.54076858855407, 0.38244483018560 ] + - # 2 + frequency: 789.2843623074 + eigenvector: + - # atom 1 + - [ 0.47249552071773, 0.00000000000000 ] + - [ 0.48000992793961, 0.02890165655786 ] + - [ -0.11807892507139, 0.17765174388643 ] + - # atom 2 + - [ -0.33410503507144, -0.33410503507144 ] + - [ -0.31898195479626, -0.35985509985050 ] + - [ 0.20911331682841, -0.04212437546343 ] + - # 3 + frequency: 789.2843623074 + eigenvector: + - # atom 1 + - [ -0.52246801580685, 0.00000000000000 ] + - [ 0.45938843435510, 0.01364829506951 ] + - [ -0.09362014489358, 0.08389314497640 ] + - # atom 2 + - [ 0.36944095148181, 0.36944095148181 ] + - [ -0.31518610936786, -0.33448772770251 ] + - [ 0.12552094429925, 0.00687803271348 ] + - # 4 + frequency: 1018.9617302119 + eigenvector: + - # atom 1 + - [ -0.01179165204855, 0.00000000000000 ] + - [ -0.69616857839967, 0.01740573360742 ] + - [ 0.04704407405092, -0.11267002486300 ] + - # atom 2 + - [ -0.00833795092853, -0.00833795092853 ] + - [ -0.50457285992486, -0.47995745368726 ] + - [ 0.11293483846503, -0.04640452035528 ] + - # 5 + frequency: 1018.9617302119 + eigenvector: + - # atom 1 + - [ 0.15274024509024, 0.00000000000000 ] + - [ 0.10011127406195, 0.06076746570489 ] + - [ 0.55517976582089, -0.39335895140155 ] + - # atom 2 + - [ 0.10800358279999, 0.10800358279999 ] + - [ 0.02782025301222, 0.11375836329778 ] + - [ 0.67071766071875, 0.11442451017789 ] + - # 6 + frequency: 1018.9617302119 + eigenvector: + - # atom 1 + - [ 0.69031278855975, 0.00000000000000 ] + - [ -0.03404253632498, -0.01314823570032 ] + - [ -0.12203680352530, 0.08511094954304 ] + - # atom 2 + - [ 0.48812449117820, 0.48812449117820 ] + - [ -0.01477449068011, -0.03336889011026 ] + - [ -0.14647547204820, -0.02611050234781 ] + +- q-position: [ 0.5000000, 0.3333333, 0.0000000 ] + dynamical_matrix: + - [ 0.0865824636, -0.0000000000, -0.6014560471, 0.0000000000, -0.3615988507, 0.0000000000, -0.0049872520, 0.0000000000, 0.2230315632, 0.0000000000, 0.6709936071, 0.0000000000 ] + - [ 0.3612795706, 0.0098304838, -0.2730639815, 0.0265863606, 0.5406998884, -0.0418678871, 0.1023334305, 0.0743414536, -0.6599512467, -0.0031299351, 0.2201218003, 0.0015929122 ] + - [ 0.5683391831, 0.1971651893, 0.2430039624, 0.0626781741, -0.2681092482, -0.0570442051, -0.4911107351, -0.4927341697, -0.1195187984, -0.0206665364, 0.0360766052, 0.0032070357 ] + - [ 0.0836322999, -0.0224092072, -0.5809623610, 0.1556683955, -0.3492779282, 0.0935887388, 0.0048173120, -0.0012907948, -0.2154317869, 0.0577247733, -0.6481295727, 0.1736657956 ] + - [ 0.3515138454, -0.0840105778, -0.2568786864, 0.0963546829, 0.5114401600, -0.1803848363, -0.1180873997, -0.0453224556, 0.6382735657, -0.1677845417, -0.2130334495, 0.0554330380 ] + - [ 0.6000040469, 0.0433499759, 0.2509462948, -0.0023515881, -0.2737379772, 0.0142913193, 0.6019050826, 0.3488355893, 0.1207950975, -0.0109713919, -0.0356773400, 0.0062395493 ] + band: + - # 1 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ 0.08658246360863, -0.00000000000000 ] + - [ 0.36127957059731, 0.00983048376580 ] + - [ 0.56833918306564, 0.19716518929137 ] + - # atom 2 + - [ 0.08363229985502, -0.02240920720736 ] + - [ 0.35151384540078, -0.08401057775577 ] + - [ 0.60000404693072, 0.04334997594173 ] + - # 2 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ -0.60145604712695, 0.00000000000000 ] + - [ -0.27306398150646, 0.02658636058784 ] + - [ 0.24300396236113, 0.06267817409877 ] + - # atom 2 + - [ -0.58096236104237, 0.15566839547451 ] + - [ -0.25687868640682, 0.09635468287078 ] + - [ 0.25094629479607, -0.00235158813552 ] + - # 3 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ -0.36159885065151, 0.00000000000000 ] + - [ 0.54069988842923, -0.04186788707008 ] + - [ -0.26810924821274, -0.05704420512041 ] + - # atom 2 + - [ -0.34927792816815, 0.09358873878687 ] + - [ 0.51144016003244, -0.18038483627751 ] + - [ -0.27373797724314, 0.01429131926044 ] + - # 4 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ -0.00498725202576, 0.00000000000000 ] + - [ 0.10233343052247, 0.07434145362538 ] + - [ -0.49111073510169, -0.49273416974356 ] + - # atom 2 + - [ 0.00481731195388, -0.00129079484773 ] + - [ -0.11808739971604, -0.04532245556906 ] + - [ 0.60190508259631, 0.34883558931253 ] + - # 5 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ 0.22303156317659, 0.00000000000000 ] + - [ -0.65995124669623, -0.00312993507016 ] + - [ -0.11951879838799, -0.02066653640165 ] + - # atom 2 + - [ -0.21543178685063, 0.05772477331074 ] + - [ 0.63827356574533, -0.16778454167566 ] + - [ 0.12079509753755, -0.01097139186691 ] + - # 6 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ 0.67099360706465, 0.00000000000000 ] + - [ 0.22012180030419, 0.00159291216083 ] + - [ 0.03607660515702, 0.00320703567103 ] + - # atom 2 + - [ -0.64812957267774, 0.17366579559009 ] + - [ -0.21303344953054, 0.05543303797060 ] + - [ -0.03567734004218, 0.00623954927986 ] + +- q-position: [ 0.5000000, 0.3333333, 0.1666667 ] + dynamical_matrix: + - [ -0.5483717984, 0.0000000000, 0.3828184086, 0.0000000000, 0.2296480398, 0.0000000000, 0.0000000000, 0.0000000000, 0.7071069329, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.4450567072, 0.0000000000, 0.4404400473, 0.0000000000, 0.3285374828, 0.0000000000, 0.7013257533, 0.0000000000, -0.0000000000, 0.0000000000, -0.0902352606, 0.0000000000 ] + - [ 0.0348236062, 0.0000000000, 0.3993274549, 0.0000000000, -0.5825158244, 0.0000000000, 0.0902352606, 0.0000000000, 0.0000000000, 0.0000000000, 0.7013257533, 0.0000000000 ] + - [ -0.5483720337, 0.0000000000, 0.3828185729, 0.0000000000, 0.2296481383, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071066295, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.4450568981, 0.0000000000, 0.4404402363, 0.0000000000, 0.3285376237, 0.0000000000, -0.7013254524, 0.0000000000, -0.0000000000, 0.0000000000, 0.0902352219, 0.0000000000 ] + - [ 0.0348236212, 0.0000000000, 0.3993276262, 0.0000000000, -0.5825160744, 0.0000000000, -0.0902352219, 0.0000000000, -0.0000000000, 0.0000000000, -0.7013254524, 0.0000000000 ] + band: + - # 1 + frequency: 686.2613363265 + eigenvector: + - # atom 1 + - [ -0.54837179843291, 0.00000000000000 ] + - [ 0.44505670717734, 0.00000000000000 ] + - [ 0.03482360621193, 0.00000000000000 ] + - # atom 2 + - [ -0.54837203371771, 0.00000000000000 ] + - [ 0.44505689813369, 0.00000000000000 ] + - [ 0.03482362115337, 0.00000000000000 ] + - # 2 + frequency: 686.2613363265 + eigenvector: + - # atom 1 + - [ 0.38281840861924, 0.00000000000000 ] + - [ 0.44044004732164, 0.00000000000000 ] + - [ 0.39932745486285, 0.00000000000000 ] + - # atom 2 + - [ 0.38281857287157, 0.00000000000000 ] + - [ 0.44044023629716, 0.00000000000000 ] + - [ 0.39932762619857, 0.00000000000000 ] + - # 3 + frequency: 686.2613363265 + eigenvector: + - # atom 1 + - [ 0.22964803978127, 0.00000000000000 ] + - [ 0.32853748276485, 0.00000000000000 ] + - [ -0.58251582443127, 0.00000000000000 ] + - # atom 2 + - [ 0.22964813831422, 0.00000000000000 ] + - [ 0.32853762372738, 0.00000000000000 ] + - [ -0.58251607436593, 0.00000000000000 ] + - # 4 + frequency: 1091.0078782863 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.70132575332383, 0.00000000000000 ] + - [ 0.09023526059736, 0.00000000000000 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.70132545241263, 0.00000000000000 ] + - [ -0.09023522188097, 0.00000000000000 ] + - # 5 + frequency: 1091.0078782863 + eigenvector: + - # atom 1 + - [ 0.70710693288237, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.70710662949069, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 1091.0078782863 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.09023526059736, 0.00000000000000 ] + - [ 0.70132575332383, 0.00000000000000 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.09023522188097, 0.00000000000000 ] + - [ -0.70132545241263, 0.00000000000000 ] + +- q-position: [ 0.5000000, 0.3333333, 0.3333333 ] + dynamical_matrix: + - [ -0.3653370544, 0.0000000000, 0.6000008767, 0.0000000000, -0.0807935574, 0.0000000000, 0.0000000000, 0.0000000000, 0.7071069126, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ 0.5061562975, 0.0287248930, 0.2512976879, 0.0129879865, -0.4225438121, -0.0334366325, 0.6971917337, -0.1100780960, -0.0000000000, 0.0000000000, 0.0214349294, -0.0367046168 ] + - [ -0.3272358875, 0.0492545212, -0.2741094067, 0.0392884157, -0.5559167162, 0.0690473638, -0.0322273067, -0.0277143610, 0.0000000000, 0.0000000000, 0.6949998170, -0.1231615000 ] + - [ -0.3528886272, -0.0945562227, 0.5795565579, 0.1552917117, -0.0780406127, -0.0209109191, 0.0000000000, 0.0000000000, -0.6830125750, -0.1830126679, 0.0000000000, 0.0000000000 ] + - [ 0.4814750694, 0.1587490645, 0.2393734775, 0.0775860881, -0.3994920920, -0.1416597455, -0.7019255483, -0.0741191954, -0.0000000000, -0.0000000000, -0.0302043946, 0.0299061583 ] + - [ -0.3288337254, -0.0371186796, -0.2749380476, -0.0329950518, -0.5548452924, -0.0771872304, 0.0239561745, 0.0351110447, -0.0000000000, -0.0000000000, -0.7031945530, -0.0609142927 ] + band: + - # 1 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ -0.36533705436870, 0.00000000000000 ] + - [ 0.50615629749479, 0.02872489296173 ] + - [ -0.32723588752573, 0.04925452123870 ] + - # atom 2 + - [ -0.35288862724061, -0.09455622268685 ] + - [ 0.48147506942743, 0.15874906454641 ] + - [ -0.32883372539091, -0.03711867959884 ] + - # 2 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ 0.60000087666537, 0.00000000000000 ] + - [ 0.25129768789851, 0.01298798651587 ] + - [ -0.27410940674853, 0.03928841568692 ] + - # atom 2 + - [ 0.57955655791740, 0.15529171166148 ] + - [ 0.23937347750590, 0.07758608805451 ] + - [ -0.27493804759964, -0.03299505178222 ] + - # 3 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ -0.08079355739968, 0.00000000000000 ] + - [ -0.42254381206342, -0.03343663248660 ] + - [ -0.55591671619029, 0.06904736380975 ] + - # atom 2 + - [ -0.07804061268826, -0.02091091914656 ] + - [ -0.39949209196142, -0.14165974545231 ] + - [ -0.55484529237011, -0.07718723038033 ] + - # 4 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.69719173365899, -0.11007809595234 ] + - [ -0.03222730665403, -0.02771436096336 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.70192554827792, -0.07411919542814 ] + - [ 0.02395617446716, 0.03511104470153 ] + - # 5 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ 0.70710691255898, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.68301257499636, -0.18301266788981 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # 6 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.02143492944884, -0.03670461683908 ] + - [ 0.69499981697897, -0.12316150003191 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.03020439459716, 0.02990615826470 ] + - [ -0.70319455302663, -0.06091429265649 ] + +- q-position: [ 0.5000000, 0.3333333, 0.5000000 ] + dynamical_matrix: + - [ -0.2462320371, 0.0000000000, 0.2401919535, 0.0000000000, 0.6178004491, 0.0000000000, 0.3712737717, -0.0000000000, 0.0000000000, 0.0000000000, -0.6017939855, 0.0000000000 ] + - [ -0.5926600896, -0.0444551452, -0.3386511774, 0.1287256460, -0.1045493142, -0.0677648347, -0.5862738878, 0.1034810027, -0.0989902268, 0.0295631587, -0.3616987256, 0.0638420840 ] + - [ -0.0785261779, -0.2828090647, 0.4236956977, 0.3626770668, -0.1960243931, -0.2537207047, -0.0879238962, 0.0000000000, 0.6948578604, -0.0806208593, -0.0542442054, 0.0000000000 ] + - [ -0.2132432908, -0.1231160714, 0.2080124228, 0.1200960283, 0.5350311129, 0.3089003571, -0.3215323801, -0.1856368062, 0.0000000000, 0.0000000000, 0.5211686556, 0.3008968636 ] + - [ -0.4910313314, -0.3348294735, -0.3576434990, -0.0578459340, -0.0566599690, -0.1109607731, 0.5594683417, 0.2035196795, 0.1005095873, 0.0238926567, 0.3451611787, 0.1255604423 ] + - [ 0.0733988989, -0.2841830454, 0.1855927839, 0.5259356278, -0.0429017703, -0.3177409086, 0.0761442951, 0.0439619293, -0.6420747133, -0.2776090989, 0.0469768398, 0.0271220911 ] + band: + - # 1 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ -0.24623203705622, 0.00000000000000 ] + - [ -0.59266008955130, -0.04445514521435 ] + - [ -0.07852617792645, -0.28280906473115 ] + - # atom 2 + - [ -0.21324329081062, -0.12311607135225 ] + - [ -0.49103133143575, -0.33482947352206 ] + - [ 0.07339889891159, -0.28418304537269 ] + - # 2 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ 0.24019195352548, 0.00000000000000 ] + - [ -0.33865117735915, 0.12872564595602 ] + - [ 0.42369569773078, 0.36267706682695 ] + - # atom 2 + - [ 0.20801242278766, 0.12009602829110 ] + - [ -0.35764349904328, -0.05784593398232 ] + - [ 0.18559278392637, 0.52593562776568 ] + - # 3 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ 0.61780044905977, 0.00000000000000 ] + - [ -0.10454931422734, -0.06776483474313 ] + - [ -0.19602439311217, -0.25372070467953 ] + - # atom 2 + - [ 0.53503111291608, 0.30890035706655 ] + - [ -0.05665996900817, -0.11096077309334 ] + - [ -0.04290177026442, -0.31774090860470 ] + - # 4 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ 0.37127377174037, -0.00000000000000 ] + - [ -0.58627388779259, 0.10348100266718 ] + - [ -0.08792389622588, 0.00000000000000 ] + - # atom 2 + - [ -0.32153238012921, -0.18563680622056 ] + - [ 0.55946834169167, 0.20351967945484 ] + - [ 0.07614429506082, 0.04396192925057 ] + - # 5 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.09899022678293, 0.02956315870082 ] + - [ 0.69485786044912, -0.08062085928268 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.10050958734611, 0.02389265668899 ] + - [ -0.64207471332069, -0.27760909889934 ] + - # 6 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ -0.60179398547010, 0.00000000000000 ] + - [ -0.36169872555907, 0.06384208398778 ] + - [ -0.05424420543584, 0.00000000000000 ] + - # atom 2 + - [ 0.52116865564895, 0.30089686363176 ] + - [ 0.34516117874946, 0.12556044234235 ] + - [ 0.04697683975964, 0.02712209108087 ] + +- q-position: [ 0.5000000, 0.3333333, 0.6666667 ] + dynamical_matrix: + - [ -0.1085288841, 0.0000000000, 0.6809280553, 0.0000000000, -0.1567102206, 0.0000000000, 0.0187948849, 0.0000000000, 0.4577275568, 0.0000000000, 0.5386395897, 0.0000000000 ] + - [ 0.4800396165, -0.0098513761, -0.0425449323, -0.0029026471, -0.5173127931, -0.0057898904, -0.0678230902, -0.4995786479, -0.2107997492, -0.3039808192, 0.1815009204, 0.2757501002 ] + - [ -0.5051746655, 0.0498456023, -0.1852091147, 0.0146866988, -0.4549035751, 0.0292954577, -0.4793529872, -0.1252559002, 0.3844948050, -0.0762150090, -0.3100115302, 0.0691369160 ] + - [ -0.0767415669, -0.0767415669, 0.4814892032, 0.4814892032, -0.1108109420, -0.1108109420, -0.0132899807, -0.0132899807, -0.3236620188, -0.3236620188, -0.3808754235, -0.3808754235 ] + - [ 0.3464055004, 0.3324735403, -0.0280313495, -0.0321363155, -0.3617015821, -0.3698897296, -0.3052970558, 0.4012133185, -0.0658889175, 0.3640045602, 0.0666441846, -0.3233250572 ] + - [ -0.3924588867, -0.3219665075, -0.1413477903, -0.1205776462, -0.3423806740, -0.3009506095, 0.2503842654, 0.4275227265, -0.3257707915, -0.2179865722, 0.2680982382, 0.1703239465 ] + band: + - # 1 + frequency: 789.2843623074 + eigenvector: + - # atom 1 + - [ -0.10852888405410, 0.00000000000000 ] + - [ 0.48003961653428, -0.00985137610035 ] + - [ -0.50517466546105, 0.04984560232800 ] + - # atom 2 + - [ -0.07674156690010, -0.07674156690010 ] + - [ 0.34640550036697, 0.33247354032422 ] + - [ -0.39245888670720, -0.32196650748356 ] + - # 2 + frequency: 789.2843623074 + eigenvector: + - # atom 1 + - [ 0.68092805531044, 0.00000000000000 ] + - [ -0.04254493233954, -0.00290264710688 ] + - [ -0.18520911469090, 0.01468669878342 ] + - # atom 2 + - [ 0.48148920323106, 0.48148920323106 ] + - [ -0.02803134954137, -0.03213631549732 ] + - [ -0.14134779028174, -0.12057764624031 ] + - # 3 + frequency: 789.2843623074 + eigenvector: + - # atom 1 + - [ -0.15671022059750, 0.00000000000000 ] + - [ -0.51731279310568, -0.00578989035758 ] + - [ -0.45490357505431, 0.02929545774589 ] + - # atom 2 + - [ -0.11081094201538, -0.11081094201538 ] + - [ -0.36170158206557, -0.36988972961897 ] + - [ -0.34238067397873, -0.30095060952963 ] + - # 4 + frequency: 1018.9617302119 + eigenvector: + - # atom 1 + - [ 0.01879488488013, 0.00000000000000 ] + - [ -0.06782309015895, -0.49957864789050 ] + - [ -0.47935298722484, -0.12525590018659 ] + - # atom 2 + - [ -0.01328998067384, -0.01328998067384 ] + - [ -0.30529705580390, 0.40121331846809 ] + - [ 0.25038426536881, 0.42752272653860 ] + - # 5 + frequency: 1018.9617302119 + eigenvector: + - # atom 1 + - [ 0.45772755680253, 0.00000000000000 ] + - [ -0.21079974915299, -0.30398081919803 ] + - [ 0.38449480495833, -0.07621500900586 ] + - # atom 2 + - [ -0.32366201881995, -0.32366201881995 ] + - [ -0.06588891754138, 0.36400456019224 ] + - [ -0.32577079151506, -0.21798657222298 ] + - # 6 + frequency: 1018.9617302119 + eigenvector: + - # atom 1 + - [ 0.53863958972891, 0.00000000000000 ] + - [ 0.18150092044913, 0.27575010024193 ] + - [ -0.31001153024984, 0.06913691603552 ] + - # atom 2 + - [ -0.38087542346335, -0.38087542346335 ] + - [ 0.06664418462580, -0.32332505715447 ] + - [ 0.26809823820616, 0.17032394654953 ] + +- q-position: [ 0.5000000, 0.3333333, 0.8333333 ] + dynamical_matrix: + - [ 0.0000000004, 0.0000000000, -0.0000000001, 0.0000000000, -0.0000000000, 0.0000000000, -0.0000000001, 0.0000000000, -0.0000000000, 0.0000000000, 1.0000000000, 0.0000000000 ] + - [ -0.0000000001, -0.0000000001, 0.0000000000, 0.0000000001, -0.0000000003, 0.0000000000, 0.9266275213, -0.0396456347, -0.3444234384, 0.1454721815, 0.0000000001, 0.0000000000 ] + - [ 0.0000000000, 0.0000000001, -0.0000000004, -0.0000000001, -0.0000000002, -0.0000000000, 0.3700366023, 0.0535030228, 0.9064596459, -0.1963192549, 0.0000000001, 0.0000000000 ] + - [ 0.7887484955, 0.5915613716, -0.1197967119, -0.0898475339, -0.0593679941, -0.0445259956, 0.0000000001, -0.0000000000, -0.0000000002, 0.0000000001, -0.0000000003, -0.0000000002 ] + - [ -0.0578019314, -0.0385663608, 0.0073964572, 0.0514049185, -0.7828672400, -0.6161114217, -0.0000000002, -0.0000000002, -0.0000000000, 0.0000000000, -0.0000000000, -0.0000000000 ] + - [ -0.1180793528, -0.0957068102, -0.7557924016, -0.6353399412, -0.0436846036, 0.0104944314, -0.0000000001, -0.0000000001, -0.0000000003, -0.0000000001, -0.0000000000, -0.0000000000 ] + band: + - # 1 + frequency: 911.3869934275 + eigenvector: + - # atom 1 + - [ 0.00000000036823, 0.00000000000000 ] + - [ -0.00000000012408, -0.00000000008194 ] + - [ 0.00000000002149, 0.00000000009244 ] + - # atom 2 + - [ 0.78874849546522, 0.59156137159529 ] + - [ -0.05780193142155, -0.03856636077584 ] + - [ -0.11807935280946, -0.09570681019761 ] + - # 2 + frequency: 911.3869934275 + eigenvector: + - # atom 1 + - [ -0.00000000005593, 0.00000000000000 ] + - [ 0.00000000001382, 0.00000000007557 ] + - [ -0.00000000036007, -0.00000000010123 ] + - # atom 2 + - [ -0.11979671188912, -0.08984753391669 ] + - [ 0.00739645716596, 0.05140491852737 ] + - [ -0.75579240162468, -0.63533994120363 ] + - # 3 + frequency: 911.3869934275 + eigenvector: + - # atom 1 + - [ -0.00000000002772, 0.00000000000000 ] + - [ -0.00000000025418, 0.00000000003328 ] + - [ -0.00000000016558, -0.00000000004232 ] + - # atom 2 + - [ -0.05936799411048, -0.04452599558234 ] + - [ -0.78286723997373, -0.61611142165110 ] + - [ -0.04368460358321, 0.01049443135408 ] + - # 4 + frequency: 911.3871627529 + eigenvector: + - # atom 1 + - [ -0.00000000009665, 0.00000000000000 ] + - [ 0.92662752126000, -0.03964563465702 ] + - [ 0.37003660230571, 0.05350302281395 ] + - # atom 2 + - [ 0.00000000007828, -0.00000000001129 ] + - [ -0.00000000023585, -0.00000000019004 ] + - [ -0.00000000009362, -0.00000000012272 ] + - # 5 + frequency: 911.3871627529 + eigenvector: + - # atom 1 + - [ -0.00000000002634, 0.00000000000000 ] + - [ -0.34442343836735, 0.14547218153101 ] + - [ 0.90645964589922, -0.19631925493968 ] + - # atom 2 + - [ -0.00000000016284, 0.00000000008323 ] + - [ -0.00000000004757, 0.00000000001258 ] + - [ -0.00000000033301, -0.00000000005709 ] + - # 6 + frequency: 911.3871627529 + eigenvector: + - # atom 1 + - [ 1.00000000000000, 0.00000000000000 ] + - [ 0.00000000008049, 0.00000000000000 ] + - [ 0.00000000005964, 0.00000000000000 ] + - # atom 2 + - [ -0.00000000029879, -0.00000000022409 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + +- q-position: [ 0.5000000, 0.5000000, 0.0000000 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 1.0000000000, 0.0000000000 ] + - [ 0.0000000001, 0.0000000000, 0.0000000002, 0.0000000000, -0.0000000003, 0.0000000000, 0.9891146345, 0.0000000000, -0.1471470005, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.0000000001, 0.0000000000, -0.0000000005, 0.0000000000, 0.0000000002, 0.0000000000, -0.1471470005, 0.0000000000, -0.9891146345, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.2355711279, 0.0000000000, -0.9691586550, 0.0000000000, -0.0723722673, 0.0000000000, 0.0000000002, 0.0000000000, 0.0000000004, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.1191211467, 0.0000000000, 0.1027004399, 0.0000000000, -0.9875539338, 0.0000000000, -0.0000000004, 0.0000000000, -0.0000000002, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.9645291059, 0.0000000000, 0.2240181265, 0.0000000000, 0.1396405487, 0.0000000000, -0.0000000001, 0.0000000000, 0.0000000001, 0.0000000000, 0.0000000000, 0.0000000000 ] + band: + - # 1 + frequency: 911.3869934275 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000008413, 0.00000000000000 ] + - [ 0.00000000013538, 0.00000000000000 ] + - # atom 2 + - [ 0.23557112788278, 0.00000000000000 ] + - [ 0.11912114666554, 0.00000000000000 ] + - [ 0.96452910589838, 0.00000000000000 ] + - # 2 + frequency: 911.3869934275 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000019242, 0.00000000000000 ] + - [ -0.00000000046106, 0.00000000000000 ] + - # atom 2 + - [ -0.96915865503560, 0.00000000000000 ] + - [ 0.10270043985877, 0.00000000000000 ] + - [ 0.22401812654872, 0.00000000000000 ] + - # 3 + frequency: 911.3869934275 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000033919, 0.00000000000000 ] + - [ 0.00000000024163, 0.00000000000000 ] + - # atom 2 + - [ -0.07237226732400, 0.00000000000000 ] + - [ -0.98755393375243, 0.00000000000000 ] + - [ 0.13964054874026, 0.00000000000000 ] + - # 4 + frequency: 911.3871627529 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.98911463453530, 0.00000000000000 ] + - [ -0.14714700047263, 0.00000000000000 ] + - # atom 2 + - [ 0.00000000020845, 0.00000000000000 ] + - [ -0.00000000040048, 0.00000000000000 ] + - [ -0.00000000006707, 0.00000000000000 ] + - # 5 + frequency: 911.3871627529 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.14714700047263, 0.00000000000000 ] + - [ -0.98911463453530, 0.00000000000000 ] + - # atom 2 + - [ 0.00000000043531, 0.00000000000000 ] + - [ -0.00000000021324, 0.00000000000000 ] + - [ 0.00000000007168, 0.00000000000000 ] + - # 6 + frequency: 911.3871627529 + eigenvector: + - # atom 1 + - [ 1.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + +- q-position: [ 0.5000000, 0.5000000, 0.1666667 ] + dynamical_matrix: + - [ 0.0813307556, 0.0000000000, 0.3879437452, 0.0000000000, 0.5855634783, -0.0000000000, -0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, 0.7071070439, 0.0000000000 ] + - [ -0.0531980041, 0.0294909708, -0.5827703452, 0.0338616724, 0.3934820950, -0.0265299110, -0.5900274003, -0.0115976448, -0.3894794622, 0.0062675085, -0.0000000000, 0.0000000000 ] + - [ -0.6752847075, -0.1835095515, 0.0818746052, 0.0450326530, 0.0395493835, -0.0043465238, -0.3891180284, -0.0179079070, 0.5901104004, 0.0060459700, 0.0000000000, 0.0000000000 ] + - [ 0.0785595357, 0.0210499641, 0.3747251611, 0.1004073043, 0.5656113070, 0.1515550929, -0.0000000000, -0.0000000000, -0.0000000000, -0.0000000000, -0.6830124481, -0.1830126339 ] + - [ -0.0590181949, 0.0147174447, -0.5716773978, -0.1181242881, 0.3869412515, 0.0762147905, 0.5669205915, 0.1639126712, 0.3778301412, 0.0947506838, -0.0000000000, -0.0000000000 ] + - [ -0.6047796216, -0.3520334199, 0.0674295375, 0.0646889578, 0.0393267633, 0.0060377186, 0.3712239698, 0.1180087787, -0.5684376415, -0.1585716511, -0.0000000000, -0.0000000000 ] + band: + - # 1 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ 0.08133075561070, 0.00000000000000 ] + - [ -0.05319800413197, 0.02949097082871 ] + - [ -0.67528470745086, -0.18350955150442 ] + - # atom 2 + - [ 0.07855953569784, 0.02104996414804 ] + - [ -0.05901819486678, 0.01471744467229 ] + - [ -0.60477962158181, -0.35203341993915 ] + - # 2 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ 0.38794374522080, 0.00000000000000 ] + - [ -0.58277034524304, 0.03386167244074 ] + - [ 0.08187460516853, 0.04503265304179 ] + - # atom 2 + - [ 0.37472516113472, 0.10040730430988 ] + - [ -0.57167739783691, -0.11812428812292 ] + - [ 0.06742953750133, 0.06468895780117 ] + - # 3 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ 0.58556347833386, -0.00000000000000 ] + - [ 0.39348209499990, -0.02652991100383 ] + - [ 0.03954938345484, -0.00434652379596 ] + - # atom 2 + - [ 0.56561130699086, 0.15155509293843 ] + - [ 0.38694125153250, 0.07621479052463 ] + - [ 0.03932676325708, 0.00603771855805 ] + - # 4 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.59002740025537, -0.01159764482857 ] + - [ -0.38911802840200, -0.01790790697592 ] + - # atom 2 + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.56692059145489, 0.16391267117022 ] + - [ 0.37122396984785, 0.11800877868738 ] + - # 5 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.38947946222726, 0.00626750850688 ] + - [ 0.59011040040333, 0.00604597002170 ] + - # atom 2 + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.37783014115498, 0.09475068375317 ] + - [ -0.56843764148622, -0.15857165108336 ] + - # 6 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ 0.70710704393140, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.68301244809999, -0.18301263388918 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + +- q-position: [ 0.5000000, 0.5000000, 0.3333333 ] + dynamical_matrix: + - [ 0.0097347073, 0.0000000000, 0.7070227021, 0.0000000000, 0.0048907688, 0.0000000000, 0.3679481011, 0.0000000000, -0.5307402537, 0.0000000000, -0.2879742913, 0.0000000000 ] + - [ 0.6699160803, -0.0439349774, -0.0076901811, 0.0005471628, -0.2217042824, 0.0083499364, -0.5845755449, 0.0982327855, -0.3745384904, 0.0713994970, -0.0566398070, -0.0060770017 ] + - [ -0.2217807262, -0.0007025003, 0.0076955991, 0.0001537167, -0.6710586714, -0.0208234275, 0.1102152930, 0.0329962228, -0.2677560186, -0.0352809168, 0.6343010837, 0.1071828327 ] + - [ 0.0084305075, 0.0048673558, 0.6122998838, 0.3535115027, 0.0042355319, 0.0024453855, -0.3186522661, -0.1839739716, 0.4596343453, 0.2653700130, 0.2493929449, 0.1439870839 ] + - [ 0.6021320910, 0.2969093610, -0.0069334765, -0.0033712351, -0.1961765931, -0.1036209286, 0.5553734268, 0.2072155958, 0.3600594414, 0.1254354132, 0.0460129911, 0.0335827269 ] + - [ -0.1917165751, -0.1114987940, 0.0065877288, 0.0039809238, -0.5707423880, -0.3535631046, -0.0789510984, -0.0836831778, 0.2142429638, 0.1644321090, -0.4957292231, -0.4099734219 ] + band: + - # 1 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ 0.00973470733999, 0.00000000000000 ] + - [ 0.66991608033401, -0.04393497736837 ] + - [ -0.22178072619050, -0.00070250029676 ] + - # atom 2 + - [ 0.00843050747204, 0.00486735575838 ] + - [ 0.60213209100840, 0.29690936104307 ] + - [ -0.19171657506043, -0.11149879403804 ] + - # 2 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ 0.70702270212707, 0.00000000000000 ] + - [ -0.00769018106067, 0.00054716282349 ] + - [ 0.00769559912500, 0.00015371671114 ] + - # atom 2 + - [ 0.61229988380826, 0.35351150274105 ] + - [ -0.00693347654487, -0.00337123507165 ] + - [ 0.00658772881056, 0.00398092384739 ] + - # 3 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ 0.00489076881748, 0.00000000000000 ] + - [ -0.22170428239664, 0.00834993642718 ] + - [ -0.67105867138998, -0.02082342745627 ] + - # atom 2 + - [ 0.00423553185727, 0.00244538545795 ] + - [ -0.19617659306857, -0.10362092859194 ] + - [ -0.57074238800864, -0.35356310456566 ] + - # 4 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ 0.36794810113212, 0.00000000000000 ] + - [ -0.58457554492466, 0.09823278547898 ] + - [ 0.11021529302069, 0.03299622282950 ] + - # atom 2 + - [ -0.31865226613359, -0.18397397162989 ] + - [ 0.55537342678657, 0.20721559584467 ] + - [ -0.07895109835194, -0.08368317780442 ] + - # 5 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ -0.53074025373844, 0.00000000000000 ] + - [ -0.37453849042299, 0.07139949697709 ] + - [ -0.26775601864950, -0.03528091682503 ] + - # atom 2 + - [ 0.45963434533759, 0.26537001300914 ] + - [ 0.36005944140264, 0.12543541319230 ] + - [ 0.21424296383098, 0.16443210901256 ] + - # 6 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ -0.28797429132689, 0.00000000000000 ] + - [ -0.05663980699888, -0.00607700169500 ] + - [ 0.63430108368030, 0.10718283267672 ] + - # atom 2 + - [ 0.24939294492127, 0.14398708388411 ] + - [ 0.04601299113663, 0.03358272693710 ] + - [ -0.49572922307906, -0.40997342188402 ] + +- q-position: [ 0.5000000, 0.5000000, 0.5000000 ] + dynamical_matrix: + - [ 0.1506821933, -0.0000000000, 0.3294312569, 0.0000000000, -0.6072641417, 0.0000000000, 0.1341883160, 0.0000000000, 0.6942576479, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.5251798743, 0.0104369082, -0.3489815112, -0.0106938870, -0.3196313760, -0.0032115257, 0.6776310025, -0.0365567581, -0.1309746654, 0.0070658059, -0.0531233569, 0.1394762851 ] + - [ 0.4235898077, -0.1481335082, -0.4965226591, 0.1517816057, -0.1642491883, 0.0455823443, -0.1170925311, -0.0881070299, 0.0226320151, 0.0170296057, -0.6039220887, 0.3361585511 ] + - [ 0.1065484403, 0.1065484403, 0.2329431622, 0.2329431622, -0.4294007521, -0.4294007521, -0.0948854330, -0.0948854330, -0.4909141083, -0.4909141083, -0.0000000000, 0.0000000000 ] + - [ -0.3787383997, -0.3639783771, -0.2392055619, -0.2543290076, -0.2237427050, -0.2282844899, -0.5050068209, -0.4533077770, 0.0976093171, 0.0876167622, 0.1361884623, -0.0610607184 ] + - [ 0.4042695838, 0.1947770897, -0.4584205122, -0.2437688272, -0.1483733547, -0.0839101613, 0.0204958368, 0.1450979472, -0.0039615002, -0.0280449906, 0.6647371482, 0.1893373428 ] + band: + - # 1 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ 0.15068219333603, -0.00000000000000 ] + - [ -0.52517987427143, 0.01043690821141 ] + - [ 0.42358980768829, -0.14813350820315 ] + - # atom 2 + - [ 0.10654844030296, 0.10654844030296 ] + - [ -0.37873839974154, -0.36397837711523 ] + - [ 0.40426958384671, 0.19477708966125 ] + - # 2 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ 0.32943125686991, 0.00000000000000 ] + - [ -0.34898151122090, -0.01069388702636 ] + - [ -0.49652265909924, 0.15178160565651 ] + - # atom 2 + - [ 0.23294316222392, 0.23294316222392 ] + - [ -0.23920556194281, -0.25432900762951 ] + - [ -0.45842051221962, -0.24376882722172 ] + - # 3 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ -0.60726414172076, 0.00000000000000 ] + - [ -0.31963137600553, -0.00321152574142 ] + - [ -0.16424918828825, 0.04558234431578 ] + - # atom 2 + - [ -0.42940075213776, -0.42940075213776 ] + - [ -0.22374270496150, -0.22828448990855 ] + - [ -0.14837335474325, -0.08391016125405 ] + - # 4 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ 0.13418831601422, 0.00000000000000 ] + - [ 0.67763100246591, -0.03655675810160 ] + - [ -0.11709253111411, -0.08810702994318 ] + - # atom 2 + - [ -0.09488543295237, -0.09488543295237 ] + - [ -0.50500682088856, -0.45330777699509 ] + - [ 0.02049583681827, 0.14509794720499 ] + - # 5 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ 0.69425764787575, 0.00000000000000 ] + - [ -0.13097466535392, 0.00706580593473 ] + - [ 0.02263201509716, 0.01702960567055 ] + - # atom 2 + - [ -0.49091410829094, -0.49091410829094 ] + - [ 0.09760931705697, 0.08761676218798 ] + - [ -0.00396150022454, -0.02804499057681 ] + - # 6 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.05312335693841, 0.13947628505364 ] + - [ -0.60392208865987, 0.33615855109252 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.13618846230212, -0.06106071835681 ] + - [ 0.66473714822976, 0.18933734281488 ] + +- q-position: [ 0.5000000, 0.5000000, 0.6666667 ] + dynamical_matrix: + - [ -0.0500618577, 0.0000000000, -0.0822047985, 0.0000000000, -0.7005254935, 0.0000000000, 0.1739577475, 0.0000000000, 0.2222738612, 0.0000000000, -0.6483311247, 0.0000000000 ] + - [ -0.4919190052, 0.0415004797, -0.4395285386, 0.2337974234, 0.0867316532, -0.0304012650, -0.5672671883, -0.1168718220, -0.3081372821, 0.0543369888, -0.2578487741, -0.0127297091 ] + - [ 0.4163897286, -0.2835605620, -0.2692908806, 0.4157860108, 0.0018439861, -0.0285272084, -0.0897893001, 0.3552825811, -0.0383451246, -0.5926407880, -0.0372381679, -0.1078529104 ] + - [ -0.0250309396, -0.0433548591, -0.0411024169, -0.0711914744, -0.3502628970, -0.6066731336, -0.0869788364, -0.1506517638, -0.1111368829, -0.1924947278, 0.3241654233, 0.5614709832 ] + - [ -0.2819000933, -0.4052642891, -0.4222389585, -0.2637442816, 0.0696941243, 0.0599112082, 0.1824195490, 0.5497034710, 0.2011257674, 0.2396861169, 0.1179000850, 0.2296683447 ] + - [ 0.4537657092, 0.2188238957, -0.4947269005, -0.0253197491, 0.0256272912, -0.0126666709, 0.3525782396, -0.0998814328, -0.4940692035, 0.3295281047, -0.0747842442, 0.0861756177 ] + band: + - # 1 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ -0.05006185766762, 0.00000000000000 ] + - [ -0.49191900518162, 0.04150047972774 ] + - [ 0.41638972856084, -0.28356056204819 ] + - # atom 2 + - [ -0.02503093957358, -0.04335485910267 ] + - [ -0.28190009325626, -0.40526428911083 ] + - [ 0.45376570921839, 0.21882389567343 ] + - # 2 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ -0.08220479849482, 0.00000000000000 ] + - [ -0.43952853857355, 0.23379742339769 ] + - [ -0.26929088059901, 0.41578601081845 ] + - # atom 2 + - [ -0.04110241688280, -0.07119147435496 ] + - [ -0.42223895845445, -0.26374428155658 ] + - [ -0.49472690047425, -0.02531974906096 ] + - # 3 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ -0.70052549345544, 0.00000000000000 ] + - [ 0.08673165321631, -0.03040126503210 ] + - [ 0.00184398606864, -0.02852720839653 ] + - # atom 2 + - [ -0.35026289701138, -0.60667313363072 ] + - [ 0.06969412433610, 0.05991120818707 ] + - [ 0.02562729120044, -0.01266667085335 ] + - # 4 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ 0.17395774745750, 0.00000000000000 ] + - [ -0.56726718834963, -0.11687182202342 ] + - [ -0.08978930013439, 0.35528258112386 ] + - # atom 2 + - [ -0.08697883640947, -0.15065176384460 ] + - [ 0.18241954904661, 0.54970347099980 ] + - [ 0.35257823956514, -0.09988143280214 ] + - # 5 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ 0.22227386116722, 0.00000000000000 ] + - [ -0.30813728206718, 0.05433698877208 ] + - [ -0.03834512460710, -0.59264078803473 ] + - # atom 2 + - [ -0.11113688289904, -0.19249472777620 ] + - [ 0.20112576738007, 0.23968611689744 ] + - [ -0.49406920346784, 0.32952810465058 ] + - # 6 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ -0.64833112471301, 0.00000000000000 ] + - [ -0.25784877414376, -0.01272970907502 ] + - [ -0.03723816793650, -0.10785291042355 ] + - # atom 2 + - [ 0.32416542326956, 0.56147098316064 ] + - [ 0.11790008504371, 0.22966834473908 ] + - [ -0.07478424424370, 0.08617561766056 ] + +- q-position: [ 0.5000000, 0.5000000, 0.8333333 ] + dynamical_matrix: + - [ 0.4821288656, 0.0000000000, -0.4914849368, 0.0000000000, -0.1612263699, 0.0000000000, 0.0000000000, 0.0000000000, 0.7071070439, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.3604173123, -0.0433817725, -0.1622034013, -0.0376452333, -0.5833230725, -0.0149698815, 0.6348571521, 0.1847024262, -0.0000000000, -0.0000000000, 0.2029921427, -0.1470917121 ] + - [ -0.3441558753, 0.1316263718, -0.4419974529, 0.1880248122, 0.3182333541, -0.1795642340, 0.0905252393, 0.2337668985, 0.0000000000, -0.0000000000, -0.6333525137, -0.1897977428 ] + - [ 0.1247842253, 0.4657010689, -0.1272057566, -0.4747383465, -0.0417284861, -0.1557328303, -0.0000000000, 0.0000000000, -0.1830126339, -0.6830124481, 0.0000000000, -0.0000000000 ] + - [ -0.0513793284, -0.3593646862, -0.0056188306, -0.1664198815, -0.1365154269, -0.5673217328, 0.0140957112, -0.6610289335, -0.0000000000, -0.0000000000, -0.1946177714, -0.1580050993 ] + - [ -0.2162155676, -0.2983618581, -0.2960156008, -0.3782726337, 0.2558107741, 0.2609153659, 0.2023716782, -0.1479438821, -0.0000000000, -0.0000000000, -0.0194068343, 0.6608943296 ] + band: + - # 1 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ 0.48212886555218, 0.00000000000000 ] + - [ -0.36041731229470, -0.04338177245680 ] + - [ -0.34415587527539, 0.13162637180357 ] + - # atom 2 + - [ 0.12478422533278, 0.46570106892409 ] + - [ -0.05137932838328, -0.35936468617273 ] + - [ -0.21621556763272, -0.29836185806596 ] + - # 2 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ -0.49148493676991, 0.00000000000000 ] + - [ -0.16220340132389, -0.03764523325514 ] + - [ -0.44199745289243, 0.18802481219139 ] + - # atom 2 + - [ -0.12720575655084, -0.47473834646199 ] + - [ -0.00561883058096, -0.16641988145011 ] + - [ -0.29601560075971, -0.37827263367069 ] + - # 3 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ -0.16122636990346, 0.00000000000000 ] + - [ -0.58332307248985, -0.01496988151254 ] + - [ 0.31823335412425, -0.17956423402693 ] + - # atom 2 + - [ -0.04172848611455, -0.15573283030212 ] + - [ -0.13651542689100, -0.56732173283425 ] + - [ 0.25581077406571, 0.26091536585010 ] + - # 4 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.63485715210827, 0.18470242615793 ] + - [ 0.09052523932085, 0.23376689845153 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.01409571124338, -0.66102893354503 ] + - [ 0.20237167815351, -0.14794388207967 ] + - # 5 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ 0.70710704393140, 0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ -0.18301263388918, -0.68301244809999 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # 6 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.20299214272037, -0.14709171206950 ] + - [ -0.63335251373186, -0.18979774277157 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.19461777143211, -0.15800509930465 ] + - [ -0.01940683427444, 0.66089432955850 ] + +- q-position: [ 0.5000000, 0.6666667, 0.0000000 ] + dynamical_matrix: + - [ -0.1537190514, 0.0000000000, 0.6823916941, 0.0000000000, -0.1034971376, 0.0000000000, 0.2132336274, 0.0000000000, 0.1787059237, 0.0000000000, 0.6500738301, 0.0000000000 ] + - [ -0.6611237164, -0.0390615181, -0.1158690677, -0.0056889168, 0.2179695176, 0.0205071367, -0.4395817143, -0.0008445483, -0.4799915047, 0.0107537133, 0.2761392943, -0.0026791821 ] + - [ 0.1942335343, 0.0057485010, 0.1442769006, 0.0082082622, 0.6627812674, 0.0455818969, -0.5100794345, 0.0334359901, 0.4855945218, -0.0418931718, 0.0338230360, 0.0005489846 ] + - [ 0.1484813121, 0.0397854477, -0.6591402508, -0.1766160979, 0.0999706324, 0.0267870502, 0.2059677147, 0.0551888828, 0.1726165387, 0.0462524621, 0.6279226348, 0.1682513629 ] + - [ 0.6284870743, 0.2088420933, 0.1104486070, 0.0354842195, -0.2052349013, -0.0762230920, -0.4243844300, -0.1145878054, -0.4664191100, -0.1138435689, 0.2674233006, 0.0688821661 ] + - [ -0.1861275039, -0.0558240049, -0.1372364319, -0.0452702158, -0.6284005473, -0.2155693064, -0.5013523977, -0.0997215117, 0.4798906838, 0.0852153506, 0.0325284321, 0.0092843173 ] + band: + - # 1 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ -0.15371905141406, 0.00000000000000 ] + - [ -0.66112371637750, -0.03906151811182 ] + - [ 0.19423353427651, 0.00574850097208 ] + - # atom 2 + - [ 0.14848131209804, 0.03978544766787 ] + - [ 0.62848707426618, 0.20884209332799 ] + - [ -0.18612750387818, -0.05582400490567 ] + - # 2 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ 0.68239169409614, 0.00000000000000 ] + - [ -0.11586906770597, -0.00568891678302 ] + - [ 0.14427690063565, 0.00820826223720 ] + - # atom 2 + - [ -0.65914025081558, -0.17661609790525 ] + - [ 0.11044860703615, 0.03548421947522 ] + - [ -0.13723643185459, -0.04527021577957 ] + - # 3 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ -0.10349713756216, 0.00000000000000 ] + - [ 0.21796951756395, 0.02050713671702 ] + - [ 0.66278126736330, 0.04558189693228 ] + - # atom 2 + - [ 0.09997063241189, 0.02678705022165 ] + - [ -0.20523490133711, -0.07622309202121 ] + - [ -0.62840054728743, -0.21556930639058 ] + - # 4 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ 0.21323362740291, 0.00000000000000 ] + - [ -0.43958171426815, -0.00084454826841 ] + - [ -0.51007943450654, 0.03343599011215 ] + - # atom 2 + - [ 0.20596771467580, 0.05518888281438 ] + - [ -0.42438443001615, -0.11458780535913 ] + - [ -0.50135239769905, -0.09972151168026 ] + - # 5 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ 0.17870592366765, 0.00000000000000 ] + - [ -0.47999150469814, 0.01075371332351 ] + - [ 0.48559452184973, -0.04189317176333 ] + - # atom 2 + - [ 0.17261653870055, 0.04625246214516 ] + - [ -0.46641910997919, -0.11384356887242 ] + - [ 0.47989068383801, 0.08521535057283 ] + - # 6 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ 0.65007383009015, 0.00000000000000 ] + - [ 0.27613929428324, -0.00267918211890 ] + - [ 0.03382303595470, 0.00054898456359 ] + - # atom 2 + - [ 0.62792263483475, 0.16825136291355 ] + - [ 0.26742330062207, 0.06888216606970 ] + - [ 0.03252843211795, 0.00928431733680 ] + +- q-position: [ 0.5000000, 0.6666667, 0.1666667 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 1.0000000000, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.0000000003, -0.0000000000, 0.0000000003, 0.0000000000, -0.0000000001, 0.0000000001, -0.9906350800, 0.0107335314, 0.0000000000, 0.0000000000, 0.1347032623, -0.0195438167 ] + - [ -0.0000000001, 0.0000000000, -0.0000000002, -0.0000000000, 0.0000000002, -0.0000000001, -0.1353407092, -0.0144852360, 0.0000000000, 0.0000000000, -0.9903420774, 0.0263749914 ] + - [ 0.0971496181, 0.0161916000, 0.9815981532, 0.1635996618, -0.0000000000, 0.0000000000, 0.0000000003, 0.0000000000, 0.0000000000, 0.0000000000, -0.0000000002, -0.0000000000 ] + - [ -0.8156722254, -0.1359453456, 0.0807277855, 0.0134546284, 0.4903912542, -0.2627091531, -0.0000000003, -0.0000000001, 0.0000000000, 0.0000000000, 0.0000000002, 0.0000000000 ] + - [ -0.5460895120, -0.0910149020, 0.0540469513, 0.0090078236, -0.7324779490, 0.3923982326, -0.0000000001, -0.0000000000, 0.0000000000, 0.0000000000, -0.0000000001, -0.0000000000 ] + band: + - # 1 + frequency: 911.3869934275 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000034896, -0.00000000000527 ] + - [ -0.00000000007814, 0.00000000000926 ] + - # atom 2 + - [ 0.09714961811041, 0.01619160000961 ] + - [ -0.81567222539547, -0.13594534562611 ] + - [ -0.54608951201388, -0.09101490196434 ] + - # 2 + frequency: 911.3869934275 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000031546, 0.00000000002322 ] + - [ -0.00000000019758, -0.00000000000957 ] + - # atom 2 + - [ 0.98159815324146, 0.16359966180614 ] + - [ 0.08072778554172, 0.01345462842232 ] + - [ 0.05404695125719, 0.00900782355626 ] + - # 3 + frequency: 911.3869934275 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000010165, 0.00000000008967 ] + - [ 0.00000000015160, -0.00000000013213 ] + - # atom 2 + - [ -0.00000000000422, 0.00000000000226 ] + - [ 0.49039125424435, -0.26270915305182 ] + - [ -0.73247794898307, 0.39239823256102 ] + - # 4 + frequency: 911.3871627529 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.99063507997250, 0.01073353135899 ] + - [ -0.13534070921815, -0.01448523595832 ] + - # atom 2 + - [ 0.00000000031729, 0.00000000002459 ] + - [ -0.00000000030871, -0.00000000005461 ] + - [ -0.00000000008013, -0.00000000001199 ] + - # 5 + frequency: 911.3871627529 + eigenvector: + - # atom 1 + - [ 1.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 911.3871627529 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.13470326225437, -0.01954381668126 ] + - [ -0.99034207736334, 0.02637499139765 ] + - # atom 2 + - [ -0.00000000024912, -0.00000000001742 ] + - [ 0.00000000020100, 0.00000000003926 ] + - [ -0.00000000012260, -0.00000000002292 ] + +- q-position: [ 0.5000000, 0.6666667, 0.3333333 ] + dynamical_matrix: + - [ -0.1085288841, 0.0000000000, 0.6809280553, 0.0000000000, -0.1567102206, 0.0000000000, 0.0187948849, 0.0000000000, 0.4577275568, 0.0000000000, 0.5386395897, 0.0000000000 ] + - [ 0.4800396165, -0.0098513761, -0.0425449323, -0.0029026471, -0.5173127931, -0.0057898904, -0.0678230902, -0.4995786479, -0.2107997492, -0.3039808192, 0.1815009204, 0.2757501002 ] + - [ -0.5051746655, 0.0498456023, -0.1852091147, 0.0146866988, -0.4549035751, 0.0292954577, -0.4793529872, -0.1252559002, 0.3844948050, -0.0762150090, -0.3100115302, 0.0691369160 ] + - [ -0.0767415669, -0.0767415669, 0.4814892032, 0.4814892032, -0.1108109420, -0.1108109420, -0.0132899807, -0.0132899807, -0.3236620188, -0.3236620188, -0.3808754235, -0.3808754235 ] + - [ 0.3464055004, 0.3324735403, -0.0280313495, -0.0321363155, -0.3617015821, -0.3698897296, -0.3052970558, 0.4012133185, -0.0658889175, 0.3640045602, 0.0666441846, -0.3233250572 ] + - [ -0.3924588867, -0.3219665075, -0.1413477903, -0.1205776462, -0.3423806740, -0.3009506095, 0.2503842654, 0.4275227265, -0.3257707915, -0.2179865722, 0.2680982382, 0.1703239465 ] + band: + - # 1 + frequency: 789.2843623074 + eigenvector: + - # atom 1 + - [ -0.10852888405410, 0.00000000000000 ] + - [ 0.48003961653428, -0.00985137610035 ] + - [ -0.50517466546105, 0.04984560232800 ] + - # atom 2 + - [ -0.07674156690010, -0.07674156690010 ] + - [ 0.34640550036697, 0.33247354032422 ] + - [ -0.39245888670720, -0.32196650748356 ] + - # 2 + frequency: 789.2843623074 + eigenvector: + - # atom 1 + - [ 0.68092805531044, 0.00000000000000 ] + - [ -0.04254493233954, -0.00290264710688 ] + - [ -0.18520911469090, 0.01468669878342 ] + - # atom 2 + - [ 0.48148920323106, 0.48148920323106 ] + - [ -0.02803134954137, -0.03213631549732 ] + - [ -0.14134779028174, -0.12057764624031 ] + - # 3 + frequency: 789.2843623074 + eigenvector: + - # atom 1 + - [ -0.15671022059750, 0.00000000000000 ] + - [ -0.51731279310568, -0.00578989035758 ] + - [ -0.45490357505431, 0.02929545774589 ] + - # atom 2 + - [ -0.11081094201538, -0.11081094201538 ] + - [ -0.36170158206557, -0.36988972961897 ] + - [ -0.34238067397873, -0.30095060952963 ] + - # 4 + frequency: 1018.9617302119 + eigenvector: + - # atom 1 + - [ 0.01879488488013, 0.00000000000000 ] + - [ -0.06782309015895, -0.49957864789050 ] + - [ -0.47935298722484, -0.12525590018659 ] + - # atom 2 + - [ -0.01328998067384, -0.01328998067384 ] + - [ -0.30529705580390, 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-0.05006185766762, 0.00000000000000 ] + - [ -0.49191900518162, 0.04150047972774 ] + - [ 0.41638972856084, -0.28356056204819 ] + - # atom 2 + - [ -0.02503093957358, -0.04335485910267 ] + - [ -0.28190009325626, -0.40526428911083 ] + - [ 0.45376570921839, 0.21882389567343 ] + - # 2 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ -0.08220479849482, 0.00000000000000 ] + - [ -0.43952853857355, 0.23379742339769 ] + - [ -0.26929088059901, 0.41578601081845 ] + - # atom 2 + - [ -0.04110241688280, -0.07119147435496 ] + - [ -0.42223895845445, -0.26374428155658 ] + - [ -0.49472690047425, -0.02531974906096 ] + - # 3 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ -0.70052549345544, 0.00000000000000 ] + - [ 0.08673165321631, -0.03040126503210 ] + - [ 0.00184398606864, -0.02852720839653 ] + - # atom 2 + - [ -0.35026289701138, -0.60667313363072 ] + - [ 0.06969412433610, 0.05991120818707 ] + - [ 0.02562729120044, -0.01266667085335 ] + - # 4 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ 0.17395774745750, 0.00000000000000 ] + - [ -0.56726718834963, -0.11687182202342 ] + - [ -0.08978930013439, 0.35528258112386 ] + - # atom 2 + - [ -0.08697883640947, -0.15065176384460 ] + - [ 0.18241954904661, 0.54970347099980 ] + - [ 0.35257823956514, -0.09988143280214 ] + - # 5 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ 0.22227386116722, 0.00000000000000 ] + - [ -0.30813728206718, 0.05433698877208 ] + - [ -0.03834512460710, -0.59264078803473 ] + - # atom 2 + - [ -0.11113688289904, -0.19249472777620 ] + - [ 0.20112576738007, 0.23968611689744 ] + - [ -0.49406920346784, 0.32952810465058 ] + - # 6 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ -0.64833112471301, 0.00000000000000 ] + - [ -0.25784877414376, -0.01272970907502 ] + - [ -0.03723816793650, -0.10785291042355 ] + - # atom 2 + - [ 0.32416542326956, 0.56147098316064 ] + - [ 0.11790008504371, 0.22966834473908 ] + - [ -0.07478424424370, 0.08617561766056 ] + +- q-position: [ 0.5000000, 0.6666667, 0.6666667 ] + dynamical_matrix: + - [ -0.1049191863, 0.0000000000, 0.6991448725, -0.0000000000, 0.0137195391, 0.0000000000, -0.2531934455, 0.0000000000, 0.6461841977, 0.0000000000, -0.1354224783, 0.0000000000 ] + - [ 0.6980652561, 0.0299656924, 0.1048933064, 0.0050273570, -0.0069374503, -0.0270325995, -0.6283001253, -0.1726279359, -0.2463238659, -0.0856925782, -0.0006580600, -0.0861373102 ] + - [ 0.0206643580, -0.0192799983, -0.0093395277, -0.0090085848, 0.6339695849, 0.3116332208, 0.0999169795, -0.0367207089, -0.0891283505, -0.0805210578, -0.6120967289, -0.3155605543 ] + - [ -0.0271550937, -0.1013441894, 0.1809520755, 0.6753223396, 0.0035508793, 0.0132520621, 0.0655312614, 0.2445659972, -0.1672447149, -0.6241657731, 0.0350499035, 0.1308080206 ] + - [ 0.1517280032, 0.6820352046, 0.0222923397, 0.1026203675, 0.0243159507, -0.0136976191, -0.0041297417, 0.6515704731, -0.0190193596, 0.2601093583, -0.0830319032, 0.0229296050 ] + - [ 0.0239713866, 0.0149702119, 0.0062843795, -0.0113528886, -0.1369312246, 0.6930244652, -0.0613298755, -0.0870083399, -0.0547092344, 0.1069317191, -0.1463857438, 0.6729128699 ] + band: + - # 1 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ -0.10491918633867, 0.00000000000000 ] + - [ 0.69806525611974, 0.02996569240786 ] + - [ 0.02066435797900, -0.01927999833109 ] + - # atom 2 + - [ -0.02715509371122, -0.10134418941498 ] + - [ 0.15172800318674, 0.68203520464497 ] + - [ 0.02397138662580, 0.01497021186058 ] + - # 2 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ 0.69914487253751, -0.00000000000000 ] + - [ 0.10489330635899, 0.00502735700380 ] + - [ -0.00933952769380, -0.00900858484473 ] + - # atom 2 + - [ 0.18095207553546, 0.67532233963622 ] + - [ 0.02229233970476, 0.10262036748753 ] + - [ 0.00628437945556, -0.01135288855049 ] + - # 3 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ 0.01371953912653, 0.00000000000000 ] + - [ -0.00693745031365, -0.02703259946954 ] + - [ 0.63396958485252, 0.31163322077155 ] + - # atom 2 + - [ 0.00355087933539, 0.01325206209127 ] + - [ 0.02431595074900, -0.01369761909760 ] + - [ -0.13693122457858, 0.69302446522516 ] + - # 4 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ -0.25319344551441, 0.00000000000000 ] + - [ -0.62830012526481, -0.17262793594197 ] + - [ 0.09991697954090, -0.03672070888896 ] + - # atom 2 + - [ 0.06553126144406, 0.24456599719434 ] + - [ -0.00412974167265, 0.65157047308354 ] + - [ -0.06132987552090, -0.08700833988295 ] + - # 5 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ 0.64618419767015, 0.00000000000000 ] + - [ -0.24632386588425, -0.08569257822590 ] + - [ -0.08912835048429, -0.08052105776047 ] + - # atom 2 + - [ -0.16724471485631, -0.62416577314372 ] + - [ -0.01901935960867, 0.26010935830697 ] + - [ -0.05470923435844, 0.10693171913406 ] + - # 6 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ -0.13542247826200, 0.00000000000000 ] + - [ -0.00065805995901, -0.08613731016968 ] + - [ -0.61209672889266, -0.31556055425671 ] + - # atom 2 + - [ 0.03504990348530, 0.13080802060806 ] + - [ -0.08303190319700, 0.02292960495526 ] + - [ -0.14638574383933, 0.67291286990981 ] + +- q-position: [ 0.5000000, 0.6666667, 0.8333333 ] + dynamical_matrix: + - [ 0.2403692185, 0.0000000000, 0.6175875669, 0.0000000000, 0.2465928253, 0.0000000000, 0.0000000000, 0.0000000000, 0.7071069329, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ -0.5387635703, -0.0197958073, 0.0278427240, 0.0189147862, 0.4554344110, -0.0280755697, 0.6309428583, 0.1675776859, -0.0000000000, 0.0000000000, -0.1216275382, 0.2429728076 ] + - [ -0.3009354238, 0.2469863079, 0.2485139704, -0.2359940736, -0.3290587453, 0.3502904020, -0.1028427839, 0.2515003083, 0.0000000000, 0.0000000000, 0.5414787436, 0.3646531798 ] + - [ -0.0000000000, 0.2403693216, 0.0000000000, 0.6175878319, -0.0000000000, 0.2465929311, -0.0000000000, 0.0000000000, 0.0000000000, -0.7071066295, -0.0000000000, 0.0000000000 ] + - [ 0.0197958158, -0.5387638015, -0.0189147943, 0.0278427360, 0.0280755817, 0.4554346064, 0.1675776140, -0.6309425876, 0.0000000000, -0.0000000000, 0.2429727033, 0.1216274860 ] + - [ -0.2469864139, -0.3009355529, 0.2359941748, 0.2485140770, -0.3502905523, -0.3290588865, 0.2515002004, 0.1028427397, 0.0000000000, -0.0000000000, 0.3646530233, -0.5414785112 ] + band: + - # 1 + frequency: 686.2613363265 + eigenvector: + - # atom 1 + - [ 0.24036921846404, 0.00000000000000 ] + - [ -0.53876357032521, -0.01979580730465 ] + - [ -0.30093542380909, 0.24698630788996 ] + - # atom 2 + - [ -0.00000000000000, 0.24036932159703 ] + - [ 0.01979581579826, -0.53876380148749 ] + - [ -0.24698641386208, -0.30093555292865 ] + - # 2 + frequency: 686.2613363265 + eigenvector: + - # atom 1 + - [ 0.61758756691925, 0.00000000000000 ] + - [ 0.02784272404664, 0.01891478618899 ] + - [ 0.24851397039075, -0.23599407356575 ] + - # atom 2 + - [ 0.00000000000000, 0.61758783190181 ] + - [ -0.01891479430459, 0.02784273599285 ] + - [ 0.23599417482154, 0.24851407701833 ] + - # 3 + frequency: 686.2613363265 + eigenvector: + - # atom 1 + - [ 0.24659282526350, 0.00000000000000 ] + - [ 0.45543441101984, -0.02807556968933 ] + - [ -0.32905874533546, 0.35029040204113 ] + - # atom 2 + - [ -0.00000000000000, 0.24659293106679 ] + - [ 0.02807558173546, 0.45543460642885 ] + - [ -0.35029055233698, -0.32905888652164 ] + - # 4 + frequency: 1091.0078782863 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.63094285832508, 0.16757768585755 ] + - [ -0.10284278385026, 0.25150030829295 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.16757761395658, -0.63094258761240 ] + - [ 0.25150020038409, 0.10284273972448 ] + - # 5 + frequency: 1091.0078782863 + eigenvector: + - # atom 1 + - [ 0.70710693288237, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.00000000000000, -0.70710662949069 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 6 + frequency: 1091.0078782863 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.12162753816123, 0.24297280757805 ] + - [ 0.54147874355815, 0.36465317980718 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.24297270332801, 0.12162748597565 ] + - [ 0.36465302334889, -0.54147851123099 ] + +- q-position: [ 0.5000000, 0.8333333, 0.0000000 ] + dynamical_matrix: + - [ -0.6980386142, 0.0000000000, 0.0771078494, 0.0000000000, 0.0824394208, 0.0000000000, -0.2993961033, 0.0000000000, -0.2424763444, 0.0000000000, 0.5929312020, 0.0000000000 ] + - [ -0.1028767704, 0.0059411818, -0.6416757521, 0.0643628592, -0.2709106970, -0.0098946275, 0.6221661556, -0.1107539667, -0.2160863620, 0.0353256936, 0.2257905993, -0.0414781022 ] + - [ 0.0460002026, -0.0026329423, -0.2689194476, 0.0764601021, 0.6410248569, -0.0938091188, -0.1047183008, 0.0062529191, -0.6268268631, 0.0187696602, -0.3092145209, 0.0108331256 ] + - [ 0.6045194321, 0.3490194569, -0.0667773851, -0.0385539413, -0.0713946633, -0.0412197281, -0.2592845200, -0.1496979874, -0.2099905840, -0.1212381202, 0.5134932633, 0.2964654738 ] + - [ 0.0920645270, 0.0462931907, 0.5878891842, 0.2650981187, 0.2296683306, 0.1440244091, 0.5941884245, 0.2151672368, -0.2047990379, -0.0774501997, 0.2162793532, 0.0769741764 ] + - [ -0.0411538328, -0.0207199153, 0.2711212406, 0.0682433623, -0.6020486282, -0.2392714512, -0.0938151280, -0.0469439435, -0.5522325804, -0.2971583015, -0.2732040760, -0.1452254362 ] + band: + - # 1 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ -0.69803861420559, 0.00000000000000 ] + - [ -0.10287677038320, 0.00594118176787 ] + - [ 0.04600020257895, -0.00263294227840 ] + - # atom 2 + - [ 0.60451943210014, 0.34901945685295 ] + - [ 0.09206452699637, 0.04629319071465 ] + - [ -0.04115383280930, -0.02071991527976 ] + - # 2 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ 0.07710784942264, 0.00000000000000 ] + - [ -0.64167575213337, 0.06436285915166 ] + - [ -0.26891944760464, 0.07646010209921 ] + - # atom 2 + - [ -0.06677738508275, -0.03855394125326 ] + - [ 0.58788918415600, 0.26509811872397 ] + - [ 0.27112124057436, 0.06824336228884 ] + - # 3 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ 0.08243942081940, 0.00000000000000 ] + - [ -0.27091069704996, -0.00989462754321 ] + - [ 0.64102485690520, -0.09380911876785 ] + - # atom 2 + - [ -0.07139466333553, -0.04121972809542 ] + - [ 0.22966833057230, 0.14402440913346 ] + - [ -0.60204862823655, -0.23927145115463 ] + - # 4 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ -0.29939610328972, 0.00000000000000 ] + - [ 0.62216615563184, -0.11075396665510 ] + - [ -0.10471830081025, 0.00625291908760 ] + - # atom 2 + - [ -0.25928451999425, -0.14969798741520 ] + - [ 0.59418842453683, 0.21516723680259 ] + - [ -0.09381512803425, -0.04694394348560 ] + - # 5 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ -0.24247634444549, 0.00000000000000 ] + - [ -0.21608636202157, 0.03532569363454 ] + - [ -0.62682686308652, 0.01876966023395 ] + - # atom 2 + - [ -0.20999058400794, -0.12123812020412 ] + - [ -0.20479903786813, -0.07745019968602 ] + - [ -0.55223258038326, -0.29715830146101 ] + - # 6 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ 0.59293120195314, 0.00000000000000 ] + - [ 0.22579059932485, -0.04147810218437 ] + - [ -0.30921452094817, 0.01083312564403 ] + - # atom 2 + - [ 0.51349326326823, 0.29646547377461 ] + - [ 0.21627935324628, 0.07697417644329 ] + - [ -0.27320407596111, -0.14522543615329 ] + +- q-position: [ 0.5000000, 0.8333333, 0.1666667 ] + dynamical_matrix: + - [ 0.0614392691, 0.0000000000, 0.4724955207, 0.0000000000, -0.5224680158, 0.0000000000, -0.0117916520, 0.0000000000, 0.1527402451, 0.0000000000, 0.6903127886, 0.0000000000 ] + - [ 0.2150615255, -0.1062041544, 0.4800099279, 0.0289016566, 0.4593884344, 0.0136482951, -0.6961685784, 0.0174057336, 0.1001112741, 0.0607674657, -0.0340425363, -0.0131482357 ] + - [ 0.1119517200, -0.6528099837, -0.1180789251, 0.1776517439, -0.0936201449, 0.0838931450, 0.0470440741, -0.1126700249, 0.5551797658, -0.3933589514, -0.1220368035, 0.0851109495 ] + - [ -0.0434441561, -0.0434441561, -0.3341050351, -0.3341050351, 0.3694409515, 0.3694409515, -0.0083379509, -0.0083379509, 0.1080035828, 0.1080035828, 0.4881244912, 0.4881244912 ] + - [ -0.2271693097, -0.0769738425, -0.3189819548, -0.3598550999, -0.3151861094, -0.3344877277, -0.5045728599, -0.4799574537, 0.0278202530, 0.1137583633, -0.0147744907, -0.0333688901 ] + - [ -0.5407685886, 0.3824448302, 0.2091133168, -0.0421243755, 0.1255209443, 0.0068780327, 0.1129348385, -0.0464045204, 0.6707176607, 0.1144245102, -0.1464754720, -0.0261105023 ] + band: + - # 1 + frequency: 789.2843623074 + eigenvector: + - # atom 1 + - [ 0.06143926906416, 0.00000000000000 ] + - [ 0.21506152550116, -0.10620415444700 ] + - [ 0.11195171996780, -0.65280998373418 ] + - # atom 2 + - [ -0.04344415607213, -0.04344415607213 ] + - [ -0.22716930967575, -0.07697384245799 ] + - [ -0.54076858855407, 0.38244483018560 ] + - # 2 + frequency: 789.2843623074 + eigenvector: + - # atom 1 + - [ 0.47249552071773, 0.00000000000000 ] + - [ 0.48000992793961, 0.02890165655786 ] + - [ -0.11807892507139, 0.17765174388643 ] + - # atom 2 + - [ -0.33410503507144, -0.33410503507144 ] + - [ -0.31898195479626, -0.35985509985050 ] + - [ 0.20911331682841, -0.04212437546343 ] + - # 3 + frequency: 789.2843623074 + eigenvector: + - # atom 1 + - [ -0.52246801580685, 0.00000000000000 ] + - [ 0.45938843435510, 0.01364829506951 ] + - [ -0.09362014489358, 0.08389314497640 ] + - # atom 2 + - [ 0.36944095148181, 0.36944095148181 ] + - [ -0.31518610936786, -0.33448772770251 ] + - [ 0.12552094429925, 0.00687803271348 ] + - # 4 + frequency: 1018.9617302119 + eigenvector: + - # atom 1 + - [ -0.01179165204855, 0.00000000000000 ] + - [ -0.69616857839967, 0.01740573360742 ] + - [ 0.04704407405092, -0.11267002486300 ] + - # atom 2 + - [ -0.00833795092853, -0.00833795092853 ] + - [ -0.50457285992486, -0.47995745368726 ] + - [ 0.11293483846503, -0.04640452035528 ] + - # 5 + frequency: 1018.9617302119 + eigenvector: + - # atom 1 + - [ 0.15274024509024, 0.00000000000000 ] + - [ 0.10011127406195, 0.06076746570489 ] + - [ 0.55517976582089, -0.39335895140155 ] + - # atom 2 + - [ 0.10800358279999, 0.10800358279999 ] + - [ 0.02782025301222, 0.11375836329778 ] + - [ 0.67071766071875, 0.11442451017789 ] + - # 6 + frequency: 1018.9617302119 + eigenvector: + - # atom 1 + - [ 0.69031278855975, 0.00000000000000 ] + - [ -0.03404253632498, -0.01314823570032 ] + - [ -0.12203680352530, 0.08511094954304 ] + - # atom 2 + - [ 0.48812449117820, 0.48812449117820 ] + - [ -0.01477449068011, -0.03336889011026 ] + - [ -0.14647547204820, -0.02611050234781 ] + +- q-position: [ 0.5000000, 0.8333333, 0.3333333 ] + dynamical_matrix: + - [ -0.0000000004, 0.0000000000, 0.0000000001, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000001, 0.0000000000, 1.0000000000, 0.0000000000, -0.0000000001, 0.0000000000 ] + - [ -0.0000000007, 0.0000000002, -0.0000000004, 0.0000000000, -0.0000000002, 0.0000000001, -0.9969784271, -0.0269151784, 0.0000000001, 0.0000000000, -0.0599356445, -0.0414404102 ] + - [ 0.0000000003, 0.0000000000, 0.0000000001, -0.0000000001, 0.0000000003, -0.0000000002, -0.0631683288, 0.0363228760, 0.0000000001, 0.0000000000, 0.9957724594, 0.0559251288 ] + - [ -0.7339684432, -0.6422223707, 0.1663190275, 0.1455291451, 0.0000000000, -0.0000000000, 0.0000000003, 0.0000000005, -0.0000000003, -0.0000000003, 0.0000000002, 0.0000000002 ] + - [ -0.1382050391, -0.1209294060, -0.6099009772, -0.5336633411, -0.5548586732, 0.0403922656, 0.0000000004, 0.0000000004, -0.0000000000, -0.0000000000, 0.0000000002, 0.0000000003 ] + - [ -0.0925277584, -0.0809617863, -0.4083264303, -0.3572856165, 0.8287703713, -0.0603323242, 0.0000000001, 0.0000000001, -0.0000000000, -0.0000000000, -0.0000000002, -0.0000000001 ] + band: + - # 1 + frequency: 911.3869934275 + eigenvector: + - # atom 1 + - [ -0.00000000038720, 0.00000000000000 ] + - [ -0.00000000067038, 0.00000000018584 ] + - [ 0.00000000025422, 0.00000000004248 ] + - # atom 2 + - [ -0.73396844319458, -0.64222237069134 ] + - [ -0.13820503906893, -0.12092940602866 ] + - [ -0.09252775837124, -0.08096178630946 ] + - # 2 + frequency: 911.3869934275 + eigenvector: + - # atom 1 + - [ 0.00000000008774, 0.00000000000000 ] + - [ -0.00000000043411, 0.00000000000933 ] + - [ 0.00000000006547, -0.00000000007904 ] + - # atom 2 + - [ 0.16631902745027, 0.14552914514320 ] + - [ -0.60990097718009, -0.53366334110220 ] + - [ -0.40832643027918, -0.35728561649716 ] + - # 3 + frequency: 911.3869934275 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000018023, 0.00000000014492 ] + - [ 0.00000000026560, -0.00000000021822 ] + - # atom 2 + - [ 0.00000000000477, -0.00000000000035 ] + - [ -0.55485867319061, 0.04039226556011 ] + - [ 0.82877037128799, -0.06033232419896 ] + - # 4 + frequency: 911.3871627529 + eigenvector: + - # atom 1 + - [ 0.00000000008401, 0.00000000000000 ] + - [ -0.99697842709360, -0.02691517843703 ] + - [ -0.06316832879047, 0.03632287595300 ] + - # atom 2 + - [ 0.00000000026989, 0.00000000050970 ] + - [ 0.00000000040307, 0.00000000042097 ] + - [ 0.00000000007583, 0.00000000012077 ] + - # 5 + frequency: 911.3871627529 + eigenvector: + - # atom 1 + - [ 1.00000000000000, 0.00000000000000 ] + - [ 0.00000000008049, 0.00000000000000 ] + - [ 0.00000000005964, 0.00000000000000 ] + - # atom 2 + - [ -0.00000000029879, -0.00000000026144 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # 6 + frequency: 911.3871627529 + eigenvector: + - # atom 1 + - [ -0.00000000005457, 0.00000000000000 ] + - [ -0.05993564448213, -0.04144041023191 ] + - [ 0.99577245939339, 0.05592512882376 ] + - # atom 2 + - [ 0.00000000020474, 0.00000000016356 ] + - [ 0.00000000019000, 0.00000000027138 ] + - [ -0.00000000020304, -0.00000000009388 ] + +- q-position: [ 0.5000000, 0.8333333, 0.5000000 ] + dynamical_matrix: + - [ 0.4821288656, 0.0000000000, -0.4914849368, 0.0000000000, -0.1612263699, 0.0000000000, 0.0000000000, 0.0000000000, 0.7071070439, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.3604173123, -0.0433817725, -0.1622034013, -0.0376452333, -0.5833230725, -0.0149698815, 0.6348571521, 0.1847024262, -0.0000000000, -0.0000000000, 0.2029921427, -0.1470917121 ] + - [ -0.3441558753, 0.1316263718, -0.4419974529, 0.1880248122, 0.3182333541, -0.1795642340, 0.0905252393, 0.2337668985, 0.0000000000, -0.0000000000, -0.6333525137, -0.1897977428 ] + - [ 0.1247842253, 0.4657010689, -0.1272057566, -0.4747383465, -0.0417284861, -0.1557328303, -0.0000000000, 0.0000000000, -0.1830126339, -0.6830124481, 0.0000000000, -0.0000000000 ] + - [ -0.0513793284, -0.3593646862, -0.0056188306, -0.1664198815, -0.1365154269, -0.5673217328, 0.0140957112, -0.6610289335, -0.0000000000, -0.0000000000, -0.1946177714, -0.1580050993 ] + - [ -0.2162155676, -0.2983618581, -0.2960156008, -0.3782726337, 0.2558107741, 0.2609153659, 0.2023716782, -0.1479438821, -0.0000000000, -0.0000000000, -0.0194068343, 0.6608943296 ] + band: + - # 1 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ 0.48212886555218, 0.00000000000000 ] + - [ -0.36041731229470, -0.04338177245680 ] + - [ -0.34415587527539, 0.13162637180357 ] + - # atom 2 + - [ 0.12478422533278, 0.46570106892409 ] + - [ -0.05137932838328, -0.35936468617273 ] + - [ -0.21621556763272, -0.29836185806596 ] + - # 2 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ -0.49148493676991, 0.00000000000000 ] + - [ -0.16220340132389, -0.03764523325514 ] + - [ -0.44199745289243, 0.18802481219139 ] + - # atom 2 + - [ -0.12720575655084, -0.47473834646199 ] + - [ -0.00561883058096, -0.16641988145011 ] + - [ -0.29601560075971, -0.37827263367069 ] + - # 3 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ -0.16122636990346, 0.00000000000000 ] + - [ -0.58332307248985, -0.01496988151254 ] + - [ 0.31823335412425, -0.17956423402693 ] + - # atom 2 + - [ -0.04172848611455, -0.15573283030212 ] + - [ -0.13651542689100, -0.56732173283425 ] + - [ 0.25581077406571, 0.26091536585010 ] + - # 4 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.63485715210827, 0.18470242615793 ] + - [ 0.09052523932085, 0.23376689845153 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.01409571124338, -0.66102893354503 ] + - [ 0.20237167815351, -0.14794388207967 ] + - # 5 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ 0.70710704393140, 0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ -0.18301263388918, -0.68301244809999 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # 6 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.20299214272037, -0.14709171206950 ] + - [ -0.63335251373186, -0.18979774277157 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.19461777143211, -0.15800509930465 ] + - [ -0.01940683427444, 0.66089432955850 ] + +- q-position: [ 0.5000000, 0.8333333, 0.6666667 ] + dynamical_matrix: + - [ 0.2403692185, 0.0000000000, 0.6175875669, 0.0000000000, 0.2465928253, 0.0000000000, 0.0000000000, 0.0000000000, 0.7071069329, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ -0.5387635703, -0.0197958073, 0.0278427240, 0.0189147862, 0.4554344110, -0.0280755697, 0.6309428583, 0.1675776859, -0.0000000000, 0.0000000000, -0.1216275382, 0.2429728076 ] + - [ -0.3009354238, 0.2469863079, 0.2485139704, -0.2359940736, -0.3290587453, 0.3502904020, -0.1028427839, 0.2515003083, 0.0000000000, 0.0000000000, 0.5414787436, 0.3646531798 ] + - [ -0.0000000000, 0.2403693216, 0.0000000000, 0.6175878319, -0.0000000000, 0.2465929311, -0.0000000000, 0.0000000000, 0.0000000000, -0.7071066295, -0.0000000000, 0.0000000000 ] + - [ 0.0197958158, -0.5387638015, -0.0189147943, 0.0278427360, 0.0280755817, 0.4554346064, 0.1675776140, -0.6309425876, 0.0000000000, -0.0000000000, 0.2429727033, 0.1216274860 ] + - [ -0.2469864139, -0.3009355529, 0.2359941748, 0.2485140770, -0.3502905523, -0.3290588865, 0.2515002004, 0.1028427397, 0.0000000000, -0.0000000000, 0.3646530233, -0.5414785112 ] + band: + - # 1 + frequency: 686.2613363265 + eigenvector: + - # atom 1 + - [ 0.24036921846404, 0.00000000000000 ] + - [ -0.53876357032521, -0.01979580730465 ] + - [ -0.30093542380909, 0.24698630788996 ] + - # atom 2 + - [ -0.00000000000000, 0.24036932159703 ] + - [ 0.01979581579826, -0.53876380148749 ] + - [ -0.24698641386208, -0.30093555292865 ] + - # 2 + frequency: 686.2613363265 + eigenvector: + - # atom 1 + - [ 0.61758756691925, 0.00000000000000 ] + - [ 0.02784272404664, 0.01891478618899 ] + - [ 0.24851397039075, -0.23599407356575 ] + - # atom 2 + - [ 0.00000000000000, 0.61758783190181 ] + - [ -0.01891479430459, 0.02784273599285 ] + - [ 0.23599417482154, 0.24851407701833 ] + - # 3 + frequency: 686.2613363265 + eigenvector: + - # atom 1 + - [ 0.24659282526350, 0.00000000000000 ] + - [ 0.45543441101984, -0.02807556968933 ] + - [ -0.32905874533546, 0.35029040204113 ] + - # atom 2 + - [ -0.00000000000000, 0.24659293106679 ] + - [ 0.02807558173546, 0.45543460642885 ] + - [ -0.35029055233698, -0.32905888652164 ] + - # 4 + frequency: 1091.0078782863 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.63094285832508, 0.16757768585755 ] + - [ -0.10284278385026, 0.25150030829295 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.16757761395658, -0.63094258761240 ] + - [ 0.25150020038409, 0.10284273972448 ] + - # 5 + frequency: 1091.0078782863 + eigenvector: + - # atom 1 + - [ 0.70710693288237, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.00000000000000, -0.70710662949069 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 6 + frequency: 1091.0078782863 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.12162753816123, 0.24297280757805 ] + - [ 0.54147874355815, 0.36465317980718 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.24297270332801, 0.12162748597565 ] + - [ 0.36465302334889, -0.54147851123099 ] + +- q-position: [ 0.5000000, 0.8333333, 0.8333333 ] + dynamical_matrix: + - [ -0.1358944722, 0.0000000000, 0.2948877967, 0.0000000000, 0.6281510121, 0.0000000000, 0.0581244022, 0.0000000000, -0.1255326352, 0.0000000000, 0.6934430742, 0.0000000000 ] + - [ 0.6102756146, -0.0524840019, -0.2478154973, -0.0406383589, 0.2483651948, 0.0077234141, 0.3724856809, -0.2411269971, -0.5344936312, 0.0216312901, -0.1279800821, 0.0241271361 ] + - 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-0.10725533875918, 0.60306506062604 ] + - [ -0.32353408992223, -0.04083359055308 ] + - # 2 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ 0.29488779665477, 0.00000000000000 ] + - [ -0.24781549725260, -0.04063835886181 ] + - [ -0.03606412765160, 0.59048825847987 ] + - # atom 2 + - [ -0.07632260630203, 0.28483984448643 ] + - [ 0.10339304914143, -0.22885349275268 ] + - [ -0.56103398437262, -0.18766494923673 ] + - # 3 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ 0.62815101212230, 0.00000000000000 ] + - [ 0.24836519478700, 0.00772341407449 ] + - [ 0.02651313943320, -0.20731196905118 ] + - # atom 2 + - [ -0.16257750554715, 0.60674751087233 ] + - [ -0.07174191433057, 0.23790347774000 ] + - [ 0.19338595143252, 0.07926604143595 ] + - # 4 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ 0.05812440224269, 0.00000000000000 ] + - [ 0.37248568087024, -0.24112699710542 ] + - [ -0.13247335353343, -0.53121063531314 ] + - # atom 2 + - [ 0.01504369669565, -0.05614384040206 ] + - [ -0.13650435496096, -0.42220164133394 ] + - [ -0.54739649531125, -0.00952799236602 ] + - # 5 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ -0.12553263516346, 0.00000000000000 ] + - [ -0.53449363119721, 0.02163129006841 ] + - [ 0.12060992292220, -0.42841992867969 ] + - # atom 2 + - [ -0.03249022468945, 0.12125516929085 ] + - [ -0.11744286586714, 0.52187959828168 ] + - [ -0.38260558636065, -0.22738339181011 ] + - # 6 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ 0.69344307420404, 0.00000000000000 ] + - [ -0.12798008206900, 0.02412713608079 ] + - [ 0.03293769422201, -0.03302993830814 ] + - # atom 2 + - [ 0.17947620760843, -0.66981432554724 ] + - [ -0.00981865512989, 0.12986378058809 ] + - [ -0.02337955919888, -0.04036413160173 ] + +- q-position: [ 0.6666667, 0.0000000, 0.0000000 ] + dynamical_matrix: + - [ -0.0323412507, 0.0000000000, -0.2592334077, 0.0000000000, -0.6570783388, 0.0000000000, -0.0214486329, 0.0000000000, 0.4275252842, 0.0000000000, 0.5628163359, 0.0000000000 ] + - [ 0.2327122524, -0.0244621840, 0.6163005900, -0.0223332619, -0.2545996384, 0.0100150390, -0.3527483768, 0.2224931624, 0.4216190037, 0.1570364906, -0.3337123371, -0.1108086104 ] + - [ -0.5710076990, 0.3437305920, 0.2034874374, -0.1051930170, -0.0521758772, 0.0245828634, -0.1089981167, 0.5601114911, -0.2978191172, 0.1615642336, 0.2220748300, -0.1013815084 ] + - [ -0.0061119236, 0.0317584867, -0.0489905229, 0.2545622244, -0.1241761689, 0.6452383009, 0.0040534095, -0.0210621335, -0.0807946617, 0.4198213770, -0.1063622600, 0.5526745151 ] + - [ 0.0199570997, -0.2331418791, 0.0945390626, -0.6094159262, -0.0382802467, 0.2519046170, -0.1518207284, -0.3884391759, -0.2338852091, 0.3843444275, 0.1718775509, -0.3067580645 ] + - [ 0.2296264932, 0.6256775810, -0.0648419993, -0.2197003701, 0.0142795827, 0.0558814344, -0.5294197089, -0.2128850883, -0.1023703762, -0.3229852469, 0.0575864507, 0.2372323915 ] + band: + - # 1 + frequency: 530.3005566345 + eigenvector: + - # atom 1 + - [ -0.03234125071413, 0.00000000000000 ] + - [ 0.23271225237782, -0.02446218395665 ] + - [ -0.57100769900399, 0.34373059201455 ] + - # atom 2 + - [ -0.00611192360805, 0.03175848666346 ] + - [ 0.01995709974076, -0.23314187907703 ] + - [ 0.22962649317560, 0.62567758101114 ] + - # 2 + frequency: 530.3005566345 + eigenvector: + - # atom 1 + - [ -0.25923340774618, 0.00000000000000 ] + - [ 0.61630059002002, -0.02233326185343 ] + - [ 0.20348743743020, -0.10519301701776 ] + - # atom 2 + - [ -0.04899052293317, 0.25456222442978 ] + - [ 0.09453906263855, -0.60941592622416 ] + - [ -0.06484199927249, -0.21970037011637 ] + - # 3 + frequency: 530.3005566345 + eigenvector: + - # atom 1 + - [ -0.65707833883601, 0.00000000000000 ] + - [ -0.25459963836523, 0.01001503901706 ] + - [ -0.05217587715053, 0.02458286335655 ] + - # atom 2 + - [ -0.12417616891089, 0.64523830093108 ] + - [ -0.03828024674154, 0.25190461695373 ] + - [ 0.01427958265480, 0.05588143444162 ] + - # 4 + frequency: 1174.7485398385 + eigenvector: + - # atom 1 + - [ -0.02144863291038, 0.00000000000000 ] + - [ -0.35274837681887, 0.22249316242600 ] + - [ -0.10899811673527, 0.56011149110050 ] + - # atom 2 + - [ 0.00405340947881, -0.02106213348362 ] + - [ -0.15182072841573, -0.38843917591610 ] + - [ -0.52941970890005, -0.21288508831478 ] + - # 5 + frequency: 1174.7485398385 + eigenvector: + - # atom 1 + - [ 0.42752528415083, 0.00000000000000 ] + - [ 0.42161900374515, 0.15703649059474 ] + - [ -0.29781911723264, 0.16156423356737 ] + - # atom 2 + - [ -0.08079466166671, 0.41982137696276 ] + - [ -0.23388520908965, 0.38434442750071 ] + - [ -0.10237037623735, -0.32298524693160 ] + - # 6 + frequency: 1174.7485398385 + eigenvector: + - # atom 1 + - [ 0.56281633594014, 0.00000000000000 ] + - [ -0.33371233709825, -0.11080861040298 ] + - [ 0.22207483000271, -0.10138150842350 ] + - # atom 2 + - [ -0.10636226003124, 0.55267451514789 ] + - [ 0.17187755085532, -0.30675806448096 ] + - [ 0.05758645072667, 0.23723239151644 ] + +- q-position: [ 0.6666667, 0.0000000, 0.1666667 ] + dynamical_matrix: + - [ -0.1657061453, 0.0000000000, -0.6006226465, 0.0000000000, 0.3343556850, 0.0000000000, -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.7071069126, 0.0000000000 ] + - [ -0.6411822967, 0.0968293159, 0.0222781039, -0.0380876571, -0.2777494664, -0.0204306284, 0.4364674729, -0.0469395745, -0.5377150232, -0.1347425732, 0.0000000000, 0.0000000000 ] + - [ -0.0832711749, 0.2124065560, 0.2213258870, -0.2971870100, 0.3563115566, -0.4285860335, -0.4287896353, 0.3513295546, -0.4147585286, 0.1438142605, 0.0000000000, -0.0000000000 ] + - [ -0.0428879222, 0.1600599048, -0.1554526376, 0.5801571417, 0.0865376513, -0.3229629113, 0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, -0.1830126679, 0.6830125750 ] + - [ -0.0724202797, 0.6443960503, -0.0310238657, -0.0313768186, -0.0916213573, 0.2629976448, -0.0676259222, 0.4337438991, 0.2693221201, -0.4845187040, -0.0000000000, 0.0000000000 ] + - [ 0.1836168804, 0.1354086907, -0.2297773388, -0.2907021564, -0.3217622212, -0.4550969318, -0.2283792815, -0.5051095749, -0.0315664904, -0.4378476813, -0.0000000000, 0.0000000000 ] + band: + - # 1 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ -0.16570614529614, 0.00000000000000 ] + - [ -0.64118229670247, 0.09682931588531 ] + - [ -0.08327117490882, 0.21240655600106 ] + - # atom 2 + - [ -0.04288792222918, 0.16005990479103 ] + - [ -0.07242027972272, 0.64439605026266 ] + - [ 0.18361688036809, 0.13540869074218 ] + - # 2 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ -0.60062264652672, 0.00000000000000 ] + - [ 0.02227810390024, -0.03808765714691 ] + - [ 0.22132588700631, -0.29718700996356 ] + - # atom 2 + - [ -0.15545263760306, 0.58015714170765 ] + - [ -0.03102386565068, -0.03137681862983 ] + - [ -0.22977733881034, -0.29070215643947 ] + - # 3 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ 0.33435568501468, 0.00000000000000 ] + - [ -0.27774946638174, -0.02043062838385 ] + - [ 0.35631155661359, -0.42858603346558 ] + - # atom 2 + - [ 0.08653765127519, -0.32296291132804 ] + - [ -0.09162135731407, 0.26299764481104 ] + - [ -0.32176222122950, -0.45509693176753 ] + - # 4 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.43646747291936, -0.04693957448754 ] + - [ -0.42878963526190, 0.35132955456519 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.06762592215804, 0.43374389910493 ] + - [ -0.22837928148474, -0.50510957488582 ] + - # 5 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.53771502321759, -0.13474257317241 ] + - [ -0.41475852859549, 0.14381426051331 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.26932212009979, -0.48451870395040 ] + - [ -0.03156649037032, -0.43784768132785 ] + - # 6 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ 0.70710691255898, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ -0.18301266788981, 0.68301257499636 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + +- q-position: [ 0.6666667, 0.0000000, 0.3333333 ] + dynamical_matrix: + - [ -0.0000000000, 0.0000000000, -0.4617183405, 0.0000000000, 0.5355518672, 0.0000000000, -0.0744409452, 0.0000000000, 0.1652156016, 0.0000000000, 0.6834930301, 0.0000000000 ] + - [ 0.2662538316, 0.0171086385, 0.4959538660, -0.0035003865, 0.4275794932, -0.0030178079, -0.4633268870, -0.1771327520, 0.4571332593, -0.1374021337, -0.1609614627, 0.0139212052 ] + - [ -0.6404998793, -0.1362927905, 0.2001392750, 0.0278851786, 0.1725471977, 0.0240408057, -0.0243327721, -0.4978142398, -0.3094158222, -0.3861552310, 0.0721426035, 0.0391241828 ] + - [ -0.0000000000, 0.0000000000, -0.0000000000, 0.4617186836, 0.0000000000, -0.5355522652, -0.0000000000, -0.0744408899, -0.0000000000, 0.1652154788, -0.0000000000, 0.6834925222 ] + - [ 0.0171086512, -0.2662540295, -0.0035003891, -0.4959542346, -0.0030178101, -0.4275798109, 0.1771326203, -0.4633265427, 0.1374020316, 0.4571329196, -0.0139211948, -0.1609613431 ] + - [ -0.1362928918, 0.6405003552, 0.0278851994, -0.2001394237, 0.0240408236, -0.1725473259, 0.4978138699, -0.0243327540, 0.3861549440, -0.3094155923, -0.0391241537, 0.0721425499 ] + band: + - # 1 + frequency: 789.2843623064 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.26625383158295, 0.01710863853367 ] + - [ -0.64049987925521, -0.13629279053418 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.01710865124804, -0.26625402945083 ] + - [ -0.13629289182085, 0.64050035524594 ] + - # 2 + frequency: 789.2843623064 + eigenvector: + - # atom 1 + - [ -0.46171834046964, 0.00000000000000 ] + - [ 0.49595386601483, -0.00350038648249 ] + - [ 0.20013927497794, 0.02788517863109 ] + - # atom 2 + - [ -0.00000000000000, 0.46171868359797 ] + - [ -0.00350038908382, -0.49595423458546 ] + - [ 0.02788519935410, -0.20013942371245 ] + - # 3 + frequency: 789.2843623064 + eigenvector: + - # atom 1 + - [ 0.53555186723282, 0.00000000000000 ] + - [ 0.42757949318534, -0.00301780786620 ] + - [ 0.17254719768429, 0.02404080573516 ] + - # atom 2 + - [ 0.00000000000000, -0.53555226523091 ] + - [ -0.00301781010890, -0.42757981094320 ] + - [ 0.02404082360121, -0.17254732591361 ] + - # 4 + frequency: 1018.9617302127 + eigenvector: + - # atom 1 + - [ -0.07444094522796, 0.00000000000000 ] + - [ -0.46332688704337, -0.17713275195327 ] + - [ -0.02433277205437, -0.49781423983578 ] + - # atom 2 + - [ -0.00000000000000, -0.07444088990684 ] + - [ 0.17713262031626, -0.46332654271991 ] + - [ 0.49781386988288, -0.02433275397136 ] + - # 5 + frequency: 1018.9617302127 + eigenvector: + - # atom 1 + - [ 0.16521560158794, 0.00000000000000 ] + - [ 0.45713325927393, -0.13740213372440 ] + - [ -0.30941582221722, -0.38615523102057 ] + - # atom 2 + - [ -0.00000000000000, 0.16521547880722 ] + - [ 0.13740203161338, 0.45713291955329 ] + - [ 0.38615494404757, -0.30941559227345 ] + - # 6 + frequency: 1018.9617302127 + eigenvector: + - # atom 1 + - [ 0.68349303013484, 0.00000000000000 ] + - [ -0.16096146267378, 0.01392120515791 ] + - [ 0.07214260348342, 0.03912418277741 ] + - # atom 2 + - [ -0.00000000000000, 0.68349252219390 ] + - [ -0.01392119481231, -0.16096134305454 ] + - [ -0.03912415370209, 0.07214254987032 ] + +- q-position: [ 0.6666667, 0.0000000, 0.5000000 ] + dynamical_matrix: + - [ -0.5737832601, 0.0000000000, 0.4132377038, 0.0000000000, 0.0026455538, 0.0000000000, -0.0240837856, 0.0000000000, 0.7062405794, 0.0000000000, -0.0253887139, 0.0000000000 ] + - [ 0.4091338671, -0.0278565664, 0.5685844186, -0.0384785959, -0.0780008660, -0.0313071937, -0.6987668335, 0.0026704470, -0.0200044910, 0.0000716541, 0.1063845677, -0.0005399812 ] + - [ 0.0509821196, -0.0025909072, 0.0666156656, -0.0052667069, 0.6518794096, 0.2607327929, -0.1055371955, -0.0001557309, -0.0287128998, -0.0000106131, -0.6985970192, -0.0001474980 ] + - [ 0.5542324815, 0.1485061458, -0.3991572672, -0.1069538674, -0.0025554107, -0.0006847202, -0.0232631333, -0.0062333378, 0.6821755083, 0.1827883765, -0.0245235962, -0.0065710778 ] + - [ -0.4024030776, -0.0789843186, -0.5591697834, -0.1099930885, 0.0672402029, 0.0504285740, -0.6756475915, -0.1782745784, -0.0193413855, -0.0051083269, 0.1028992825, 0.0270127503 ] + - [ -0.0499155592, -0.0106925272, -0.0657089647, -0.0121541638, -0.5621849627, -0.4205676573, -0.1019007210, -0.0274654403, -0.0277317640, -0.0074416912, -0.6747542262, -0.1809525511 ] + band: + - # 1 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ -0.57378326013162, 0.00000000000000 ] + - [ 0.40913386709712, -0.02785656642821 ] + - [ 0.05098211957088, -0.00259090724903 ] + - # atom 2 + - [ 0.55423248153377, 0.14850614584638 ] + - [ -0.40240307760904, -0.07898431855419 ] + - [ -0.04991555920759, -0.01069252722550 ] + - # 2 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ 0.41323770382209, 0.00000000000000 ] + - [ 0.56858441863202, -0.03847859594485 ] + - [ 0.06661566560682, -0.00526670686640 ] + - # atom 2 + - [ -0.39915726715362, -0.10695386738705 ] + - [ -0.55916978339104, -0.10999308845020 ] + - [ -0.06570896471896, -0.01215416381193 ] + - # 3 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ 0.00264555384998, 0.00000000000000 ] + - [ -0.07800086596961, -0.03130719365554 ] + - [ 0.65187940962808, 0.26073279291984 ] + - # atom 2 + - [ -0.00255541068759, -0.00068472023007 ] + - [ 0.06724020291603, 0.05042857402421 ] + - [ -0.56218496268548, -0.42056765731074 ] + - # 4 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ -0.02408378564152, 0.00000000000000 ] + - [ -0.69876683354521, 0.00267044703868 ] + - [ -0.10553719554861, -0.00015573091930 ] + - # atom 2 + - [ -0.02326313325783, -0.00623333776987 ] + - [ -0.67564759151708, -0.17827457835978 ] + - [ -0.10190072095865, -0.02746544028056 ] + - # 5 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ 0.70624057944528, 0.00000000000000 ] + - [ -0.02000449095426, 0.00007165411672 ] + - [ -0.02871289983454, -0.00001061306306 ] + - # atom 2 + - [ 0.68217550829727, 0.18278837654493 ] + - [ -0.01934138553090, -0.00510832688837 ] + - [ -0.02773176402598, -0.00744169121869 ] + - # 6 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ -0.02538871385813, 0.00000000000000 ] + - [ 0.10638456774751, -0.00053998123767 ] + - [ -0.69859701917185, -0.00014749804764 ] + - # atom 2 + - [ -0.02452359618699, -0.00657107779383 ] + - [ 0.10289928246409, 0.02701275034027 ] + - [ -0.67475422623569, -0.18095255111161 ] + +- q-position: [ 0.6666667, 0.0000000, 0.6666667 ] + dynamical_matrix: + - [ 0.3186032262, 0.0000000000, 0.2524135861, 0.0000000000, -0.5786010543, 0.0000000000, 0.0000000000, 0.0000000000, 0.7071069126, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ -0.6175921842, 0.0000000000, -0.0095111266, 0.0000000000, -0.3442226703, 0.0000000000, 0.7064606086, 0.0000000000, -0.0000000000, 0.0000000000, 0.0302257230, 0.0000000000 ] + - [ 0.1306586871, 0.0000000000, -0.6604519167, 0.0000000000, -0.2161744376, 0.0000000000, -0.0302257230, 0.0000000000, 0.0000000000, 0.0000000000, 0.7064606086, 0.0000000000 ] + - [ -0.3186033446, 0.0000000000, -0.2524136799, 0.0000000000, 0.5786012693, 0.0000000000, 0.0000000000, 0.0000000000, 0.7071066498, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ 0.6175924137, 0.0000000000, 0.0095111301, 0.0000000000, 0.3442227982, 0.0000000000, 0.7064603461, 0.0000000000, 0.0000000000, 0.0000000000, 0.0302257118, 0.0000000000 ] + - [ -0.1306587356, 0.0000000000, 0.6604521621, 0.0000000000, 0.2161745179, 0.0000000000, -0.0302257118, 0.0000000000, 0.0000000000, 0.0000000000, 0.7064603461, 0.0000000000 ] + band: + - # 1 + frequency: 644.4479832027 + eigenvector: + - # atom 1 + - [ 0.31860322620826, 0.00000000000000 ] + - [ -0.61759218417590, 0.00000000000000 ] + - [ 0.13065868706606, 0.00000000000000 ] + - # atom 2 + - [ -0.31860334459404, 0.00000000000000 ] + - [ 0.61759241365924, 0.00000000000000 ] + - [ -0.13065873561589, 0.00000000000000 ] + - # 2 + frequency: 644.4479832027 + eigenvector: + - # atom 1 + - [ 0.25241358609809, 0.00000000000000 ] + - [ -0.00951112657104, 0.00000000000000 ] + - [ -0.66045191667202, 0.00000000000000 ] + - # atom 2 + - [ -0.25241367988929, 0.00000000000000 ] + - [ 0.00951113010516, 0.00000000000000 ] + - [ 0.66045216208107, 0.00000000000000 ] + - # 3 + frequency: 644.4479832027 + eigenvector: + - # atom 1 + - [ -0.57860105428014, 0.00000000000000 ] + - [ -0.34422267026953, 0.00000000000000 ] + - [ -0.21617443759548, 0.00000000000000 ] + - # atom 2 + - [ 0.57860126927525, 0.00000000000000 ] + - [ 0.34422279817492, 0.00000000000000 ] + - [ 0.21617451792103, 0.00000000000000 ] + - # 4 + frequency: 1116.2166497439 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.70646060856596, 0.00000000000000 ] + - [ -0.03022572304037, 0.00000000000000 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.70646034606121, 0.00000000000000 ] + - [ -0.03022571180917, 0.00000000000000 ] + - # 5 + frequency: 1116.2166497439 + eigenvector: + - # atom 1 + - [ 0.70710691255898, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.70710664981409, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 1116.2166497439 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.03022572304037, 0.00000000000000 ] + - [ 0.70646060856596, 0.00000000000000 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.03022571180917, 0.00000000000000 ] + - [ 0.70646034606121, 0.00000000000000 ] + +- q-position: [ 0.6666667, 0.0000000, 0.8333333 ] + dynamical_matrix: + - [ -0.1011523482, 0.0000000000, 0.6809763914, 0.0000000000, -0.1613667138, 0.0000000000, 0.0141592104, -0.0000000000, 0.1226279285, 0.0000000000, -0.6962485536, 0.0000000000 ] + - [ 0.6994258071, 0.0198619479, 0.0954118026, 0.0018625959, -0.0357903906, -0.0045901588, -0.3634263441, -0.0734207004, -0.5916567426, 0.0043167439, -0.1115973174, -0.0007328213 ] + - [ 0.0130992883, -0.0023482041, 0.1640555466, 0.0158085463, 0.6841121553, 0.0681848997, 0.6016939707, -0.0171672943, -0.3572976562, 0.0849975360, -0.0506933332, 0.0146212102 ] + - [ 0.1008926713, 0.0072437679, -0.6792281983, -0.0487663905, 0.1609524554, 0.0115558664, 0.0141228532, 0.0010139752, 0.1223130511, 0.0087816820, -0.6944607638, -0.0498600395 ] + - [ -0.6962078880, -0.0698985570, -0.0950334777, -0.0086904876, 0.0353697974, 0.0071414127, -0.3572353238, -0.0992580125, -0.5904466505, -0.0380643079, -0.1112582847, -0.0087226929 ] + - [ -0.0132338207, 0.0014041037, -0.1625022967, -0.0275163831, -0.6774730241, -0.1170008066, 0.6013783645, 0.0259655446, -0.3624670852, 0.0591923363, -0.0516102257, 0.0109533947 ] + band: + - # 1 + frequency: 530.3005566346 + eigenvector: + - # atom 1 + - [ -0.10115234818846, 0.00000000000000 ] + - [ 0.69942580708953, 0.01986194787142 ] + - [ 0.01309928830627, -0.00234820413998 ] + - # atom 2 + - [ 0.10089267128380, 0.00724376788699 ] + - [ -0.69620788803357, -0.06989855702807 ] + - [ -0.01323382065618, 0.00140410368093 ] + - # 2 + frequency: 530.3005566346 + eigenvector: + - # atom 1 + - [ 0.68097639144408, 0.00000000000000 ] + - [ 0.09541180263497, 0.00186259588565 ] + - [ 0.16405554660093, 0.01580854631902 ] + - # atom 2 + - [ -0.67922819830130, -0.04876639054341 ] + - [ -0.09503347771691, -0.00869048758764 ] + - [ -0.16250229668124, -0.02751638313136 ] + - # 3 + frequency: 530.3005566346 + eigenvector: + - # atom 1 + - [ -0.16136671375689, 0.00000000000000 ] + - [ -0.03579039057509, -0.00459015880423 ] + - [ 0.68411215534341, 0.06818489967928 ] + - # atom 2 + - [ 0.16095245536849, 0.01155586637459 ] + - [ 0.03536979744458, 0.00714141271284 ] + - [ -0.67747302411567, -0.11700080664254 ] + - # 4 + frequency: 1174.7485398384 + eigenvector: + - # atom 1 + - [ 0.01415921042003, -0.00000000000000 ] + - [ -0.36342634413749, -0.07342070044419 ] + - [ 0.60169397067151, -0.01716729431318 ] + - # atom 2 + - [ 0.01412285315769, 0.00101397523601 ] + - [ -0.35723532384775, -0.09925801245156 ] + - [ 0.60137836449666, 0.02596554456847 ] + - # 5 + frequency: 1174.7485398384 + eigenvector: + - # atom 1 + - [ 0.12262792851015, 0.00000000000000 ] + - [ -0.59165674256653, 0.00431674392954 ] + - [ -0.35729765624653, 0.08499753602611 ] + - # atom 2 + - [ 0.12231305108159, 0.00878168196273 ] + - [ -0.59044665051663, -0.03806430786424 ] + - [ -0.36246708518061, 0.05919233628728 ] + - # 6 + frequency: 1174.7485398384 + eigenvector: + - # atom 1 + - [ -0.69624855357311, 0.00000000000000 ] + - [ -0.11159731738052, -0.00073282131527 ] + - [ -0.05069333318785, 0.01462121017930 ] + - # atom 2 + - [ -0.69446076381875, -0.04986003954217 ] + - [ -0.11125828466128, -0.00872269288974 ] + - [ -0.05161022571528, 0.01095339466440 ] + +- q-position: [ 0.6666667, 0.1666667, 0.0000000 ] + dynamical_matrix: + - [ 0.1243145348, 0.0000000000, 0.3053424651, 0.0000000000, 0.6255491105, 0.0000000000, 0.0000000000, 0.0000000000, 0.7071069126, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ 0.6527909859, -0.0448209533, -0.2472488564, 0.0959332220, -0.0090413883, -0.0379196295, -0.6293528609, -0.1556496879, 0.0000000000, 0.0000000000, 0.2816509232, -0.0190024823 ] + - [ -0.0486563725, 0.2324505946, 0.1022247016, 0.5709472161, -0.0402284132, -0.3248848324, 0.2310631272, 0.1621670994, 0.0000000000, -0.0000000000, 0.6189481133, 0.1929121095 ] + - [ 0.0321749811, -0.1200786644, 0.0790284746, -0.2949382825, 0.1619040836, -0.6042342660, 0.0000000000, -0.0000000000, -0.1830126679, 0.6830125750, 0.0000000000, 0.0000000000 ] + - [ 0.1256610700, -0.6421484274, 0.0286716744, 0.2636534988, -0.0389676475, -0.0010810122, 0.3132344435, -0.5676228677, -0.0000000000, 0.0000000000, -0.0545416143, 0.2769720021 ] + - [ 0.2119369156, 0.1071611276, 0.5779505759, 0.0490305521, -0.3242266501, -0.0452287357, -0.2164448470, 0.1812178409, -0.0000000000, 0.0000000000, -0.3465342196, 0.5479284362 ] + band: + - # 1 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ 0.12431453481413, 0.00000000000000 ] + - [ 0.65279098589579, -0.04482095330148 ] + - [ -0.04865637248792, 0.23245059462155 ] + - # atom 2 + - [ 0.03217498114832, -0.12007866437862 ] + - [ 0.12566106996042, -0.64214842738745 ] + - [ 0.21193691556680, 0.10716112755151 ] + - # 2 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ 0.30534246506771, 0.00000000000000 ] + - [ -0.24724885643409, 0.09593322196108 ] + - [ 0.10222470163640, 0.57094721606224 ] + - # atom 2 + - [ 0.07902847460296, -0.29493828246413 ] + - [ 0.02867167442039, 0.26365349881933 ] + - [ 0.57795057585917, 0.04903055208791 ] + - # 3 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ 0.62554911051941, 0.00000000000000 ] + - [ -0.00904138833966, -0.03791962951748 ] + - [ -0.04022841317126, -0.32488483237534 ] + - # atom 2 + - [ 0.16190408360862, -0.60423426598277 ] + - [ -0.03896764745021, -0.00108101220121 ] + - [ -0.32422665011923, -0.04522873565656 ] + - # 4 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.62935286094594, -0.15564968791843 ] + - [ 0.23106312717406, 0.16216709937378 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.31323444352536, -0.56762286772350 ] + - [ -0.21644484696689, 0.18121784089733 ] + - # 5 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ 0.70710691255898, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ -0.18301266788981, 0.68301257499636 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.28165092317344, -0.01900248231969 ] + - [ 0.61894811328816, 0.19291210948763 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.05454161428507, 0.27697200210344 ] + - [ -0.34653421964237, 0.54792843619413 ] + +- q-position: [ 0.6666667, 0.1666667, 0.1666667 ] + dynamical_matrix: + - [ 0.2021772423, 0.0000000000, -0.6062103234, 0.0000000000, 0.3027097487, 0.0000000000, -0.1212140143, 0.0000000000, 0.2405997115, 0.0000000000, -0.6537730157, 0.0000000000 ] + - [ -0.6487009256, -0.1465421968, -0.1208959895, -0.0086722562, 0.1911539606, 0.0805071066, 0.5662361695, -0.0563668964, -0.3446952726, 0.0524476157, -0.2318378682, 0.0297524348 ] + - [ -0.1141906328, 0.0616209478, -0.3349779684, 0.0748835209, -0.5945641198, 0.1088065721, 0.3990749166, -0.0473915762, 0.5586318536, -0.0920698766, 0.1315948932, -0.0250965735 ] + - [ 0.1010886645, -0.1750907031, -0.3031052917, 0.5249937653, 0.1513549393, -0.2621544449, 0.0606069811, -0.1049743706, -0.1202998041, 0.2083653729, 0.3268863676, -0.5661837970 ] + - [ -0.4512599215, 0.4885205923, -0.0679584180, 0.1003629131, 0.1652982507, -0.1252906863, -0.2343028200, 0.5185581331, 0.1269266142, -0.3247385311, 0.0901525311, -0.2156536083 ] + - [ -0.0037300118, 0.1297025184, -0.1026379968, 0.3275413313, -0.2030528915, 0.5693111622, -0.1584950814, 0.3693046455, -0.1995809891, 0.5298240876, -0.0440631575, 0.1265127530 ] + band: + - # 1 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ 0.20217724234404, 0.00000000000000 ] + - [ -0.64870092561213, -0.14654219675366 ] + - [ -0.11419063278933, 0.06162094783108 ] + - # atom 2 + - [ 0.10108866454508, -0.17509070306158 ] + - [ -0.45125992153867, 0.48852059226690 ] + - [ -0.00373001176800, 0.12970251843555 ] + - # 2 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ -0.60621032336987, 0.00000000000000 ] + - [ -0.12089598947698, -0.00867225615555 ] + - [ -0.33497796839918, 0.07488352087210 ] + - # atom 2 + - [ -0.30310529173517, 0.52499376532894 ] + - [ -0.06795841803554, 0.10036291308674 ] + - [ -0.10263799683727, 0.32754133131296 ] + - # 3 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ 0.30270974874895, 0.00000000000000 ] + - [ 0.19115396055288, 0.08050710662278 ] + - [ -0.59456411975502, 0.10880657209079 ] + - # atom 2 + - [ 0.15135493931477, -0.26215444487000 ] + - [ 0.16529825071984, -0.12529068631878 ] + - [ -0.20305289146987, 0.56931116220103 ] + - # 4 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ -0.12121401425271, 0.00000000000000 ] + - [ 0.56623616953007, -0.05636689644775 ] + - [ 0.39907491663280, -0.04739157619604 ] + - # atom 2 + - [ 0.06060698112223, -0.10497437059719 ] + - [ -0.23430281997839, 0.51855813308571 ] + - [ -0.15849508140104, 0.36930464546115 ] + - # 5 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ 0.24059971148655, 0.00000000000000 ] + - [ -0.34469527256949, 0.05244761571846 ] + - [ 0.55863185359551, -0.09206987664289 ] + - # atom 2 + - [ -0.12029980412724, 0.20836537288922 ] + - [ 0.12692661424524, -0.32473853113633 ] + - [ -0.19958098906907, 0.52982408757175 ] + - # 6 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ -0.65377301574143, 0.00000000000000 ] + - [ -0.23183786819792, 0.02975243476110 ] + - [ 0.13159489317876, -0.02509657353445 ] + - # atom 2 + - [ 0.32688636761632, -0.56618379701379 ] + - [ 0.09015253109038, -0.21565360827073 ] + - [ -0.04406315745476, 0.12651275298670 ] + +- q-position: [ 0.6666667, 0.1666667, 0.3333333 ] + dynamical_matrix: + - [ 0.6122946573, 0.0000000000, 0.3536875473, 0.0000000000, 0.0000000000, 0.0000000000, 0.5986719075, 0.0000000000, 0.3762875480, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ -0.3469754054, 0.0005950416, 0.6006747724, -0.0010301205, 0.0630761112, -0.1217271671, 0.0915102283, -0.0019002279, -0.1455923887, 0.0030232545, -0.6830040031, 0.0626249704 ] + - [ -0.0685754697, 0.0000000000, 0.1187160646, -0.0000000000, -0.3202062208, 0.6153629056, -0.3649857340, 0.0000000000, 0.5806907689, -0.0000000000, -0.1715706893, 0.0121455764 ] + - [ 0.4329580260, -0.4329580260, 0.2500950490, -0.2500950490, 0.0000000000, 0.0000000000, -0.4233246509, 0.4233246509, -0.2660752791, 0.2660752791, -0.0000000000, 0.0000000000 ] + - [ -0.2449280862, 0.2457696027, 0.4240131148, -0.4254699262, -0.0414725902, -0.1306757484, -0.0633637919, 0.0660511179, 0.1008115266, -0.1050870510, 0.4386738949, -0.5272389116 ] + - [ -0.0484902157, 0.0484902157, 0.0839449967, -0.0839449967, 0.2087074484, 0.6615477652, 0.2580836957, -0.2580836957, -0.4106100753, 0.4106100753, 0.1127304947, -0.1299069207 ] + band: + - # 1 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ 0.61229465727328, 0.00000000000000 ] + - [ -0.34697540544370, 0.00059504159124 ] + - [ -0.06857546966581, 0.00000000000000 ] + - # atom 2 + - [ 0.43295802599626, -0.43295802599762 ] + - [ -0.24492808616896, 0.24576960268362 ] + - [ -0.04849021565939, 0.04849021565954 ] + - # 2 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ 0.35368754727471, 0.00000000000000 ] + - [ 0.60067477239563, -0.00103012048341 ] + - [ 0.11871606456013, -0.00000000000000 ] + - # atom 2 + - [ 0.25009504895806, -0.25009504895884 ] + - [ 0.42401311477597, -0.42546992621846 ] + - [ 0.08394499667022, -0.08394499667048 ] + - # 3 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.06307611119546, -0.12172716714435 ] + - [ -0.32020622082651, 0.61536290556230 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.04147259020596, -0.13067574841179 ] + - [ 0.20870744839214, 0.66154776517018 ] + - # 4 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ 0.59867190749275, 0.00000000000000 ] + - [ 0.09151022830603, -0.00190022785496 ] + - [ -0.36498573397581, 0.00000000000000 ] + - # atom 2 + - [ -0.42332465089749, 0.42332465089881 ] + - [ -0.06336379189186, 0.06605111789905 ] + - [ 0.25808369573403, -0.25808369573485 ] + - # 5 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ 0.37628754796882, 0.00000000000000 ] + - [ -0.14559238866871, 0.00302325453165 ] + - [ 0.58069076892507, -0.00000000000000 ] + - # atom 2 + - [ -0.26607527910920, 0.26607527911004 ] + - [ 0.10081152661744, -0.10508705100156 ] + - [ -0.41061007533174, 0.41061007533303 ] + - # 6 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.68300400306324, 0.06262497042107 ] + - [ -0.17157068931251, 0.01214557637892 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.43867389488367, -0.52723891158034 ] + - [ 0.11273049467033, -0.12990692074387 ] + +- q-position: [ 0.6666667, 0.1666667, 0.5000000 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 1.0000000000, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.0000000001, 0.0000000000, 0.0000000004, 0.0000000000, -0.0000000002, 0.0000000000, 0.9935015003, 0.0034830484, 0.0000000000, 0.0000000000, 0.1136058140, 0.0060296270 ] + - [ -0.0000000003, 0.0000000000, -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.1136685657, -0.0047004825, 0.0000000000, 0.0000000000, -0.9934742821, -0.0081371701 ] + - [ -0.1206585873, -0.0402195291, -0.9120590290, -0.3040196763, -0.2314947796, -0.0771649265, 0.0000000003, 0.0000000001, 0.0000000000, 0.0000000000, 0.0000000001, 0.0000000000 ] + - [ -0.1249082425, -0.0157565605, -0.2169249684, -0.0723083227, 0.9197599550, 0.2930978532, 0.0000000003, 0.0000000001, 0.0000000000, 0.0000000000, 0.0000000001, 0.0000000000 ] + - [ 0.9443161775, 0.2761168474, -0.1452304575, -0.0484101525, 0.0799970268, 0.0468133579, -0.0000000000, -0.0000000000, 0.0000000000, 0.0000000000, -0.0000000003, -0.0000000001 ] + band: + - # 1 + frequency: 911.3869934275 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000013689, 0.00000000000575 ] + - [ -0.00000000032831, 0.00000000000219 ] + - # atom 2 + - [ -0.12065858730103, -0.04021952910299 ] + - [ -0.12490824245405, -0.01575656045065 ] + - [ 0.94431617753365, 0.27611684738041 ] + - # 2 + frequency: 911.3869934275 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000038567, 0.00000000004957 ] + - [ -0.00000000003872, 0.00000000000202 ] + - # atom 2 + - [ -0.91205902896181, -0.30401967633895 ] + - [ -0.21692496835754, -0.07230832272954 ] + - [ -0.14523045750240, -0.04841015253825 ] + - # 3 + frequency: 911.3869934275 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000018197, 0.00000000000868 ] + - [ 0.00000000001104, 0.00000000000535 ] + - # atom 2 + - [ -0.23149477961480, -0.07716492654281 ] + - [ 0.91975995497121, 0.29309785323042 ] + - [ 0.07999702684138, 0.04681335794781 ] + - # 4 + frequency: 911.3871627529 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.99350150025405, 0.00348304839209 ] + - [ 0.11366856571324, -0.00470048247984 ] + - # atom 2 + - [ 0.00000000033145, 0.00000000005881 ] + - [ 0.00000000026027, 0.00000000007979 ] + - [ -0.00000000002304, -0.00000000000295 ] + - # 5 + frequency: 911.3871627529 + eigenvector: + - # atom 1 + - [ 1.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 911.3871627529 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.11360581395883, 0.00602962698682 ] + - [ -0.99347428205068, -0.00813717008729 ] + - # atom 2 + - [ 0.00000000010907, 0.00000000003684 ] + - [ 0.00000000009061, 0.00000000001815 ] + - [ -0.00000000030661, -0.00000000009401 ] + +- q-position: [ 0.6666667, 0.1666667, 0.6666667 ] + dynamical_matrix: + - [ 0.1286228745, -0.0000000000, -0.5800522412, 0.0000000000, 0.3833995072, 0.0000000000, -0.0119509504, 0.0000000000, 0.0578858464, 0.0000000000, 0.7046323688, 0.0000000000 ] + - [ -0.5842059576, -0.0326822492, 0.1191444795, 0.0186245686, 0.3762453243, 0.0391416976, -0.0853541632, 0.0798340349, 0.6903131627, 0.0799988722, -0.0581571709, -0.0052179122 ] + - [ -0.3717018201, -0.0541184922, -0.3788499712, -0.0739556873, -0.4484706295, -0.0937332611, 0.6896472268, 0.1028855799, 0.0623916500, 0.0991201304, 0.0065712938, -0.0063977648 ] + - [ -0.1242402487, 0.0332900743, 0.5602878567, -0.1501286787, -0.3703357610, 0.0992311681, -0.0115437230, 0.0030931313, 0.0559133925, -0.0149819484, 0.6806220972, -0.1823721413 ] + - [ 0.5727588365, -0.1196350884, -0.1199052120, 0.0128469182, -0.3735559702, 0.0595715232, -0.0617831760, 0.0992049655, 0.6874960329, -0.1013931415, -0.0575259656, 0.0100120598 ] + - [ 0.3730435614, -0.0439290935, 0.3850823980, -0.0266178992, 0.4574496565, -0.0255333814, 0.6927763001, -0.0791139391, 0.0859198197, 0.0795944874, 0.0046915155, -0.0078805364 ] + band: + - # 1 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ 0.12862287449002, -0.00000000000000 ] + - [ -0.58420595760870, -0.03268224923925 ] + - [ -0.37170182008904, -0.05411849223868 ] + - # atom 2 + - [ -0.12424024865113, 0.03329007429358 ] + - [ 0.57275883651434, -0.11963508839774 ] + - [ 0.37304356141524, -0.04392909345145 ] + - # 2 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ -0.58005224117248, 0.00000000000000 ] + - [ 0.11914447948693, 0.01862456855389 ] + - [ -0.37884997124055, -0.07395568726196 ] + - # atom 2 + - [ 0.56028785672573, -0.15012867873894 ] + - [ -0.11990521195285, 0.01284691818766 ] + - [ 0.38508239804287, -0.02661789924772 ] + - # 3 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ 0.38339950716102, 0.00000000000000 ] + - [ 0.37624532430858, 0.03914169760840 ] + - [ -0.44847062951747, -0.09373326109638 ] + - # atom 2 + - [ -0.37033576096997, 0.09923116808048 ] + - [ -0.37355597017864, 0.05957152322813 ] + - [ 0.45744965647011, -0.02553338138843 ] + - # 4 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ -0.01195095035399, 0.00000000000000 ] + - [ -0.08535416323233, 0.07983403494148 ] + - [ 0.68964722684607, 0.10288557989544 ] + - # atom 2 + - [ -0.01154372301684, 0.00309313126002 ] + - [ -0.06178317604264, 0.09920496546552 ] + - [ 0.69277630014236, -0.07911393914261 ] + - # 5 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ 0.05788584641923, 0.00000000000000 ] + - [ 0.69031316268663, 0.07999887217657 ] + - [ 0.06239164999440, 0.09912013037097 ] + - # atom 2 + - [ 0.05591339248061, -0.01498194836129 ] + - [ 0.68749603285611, -0.10139314152844 ] + - [ 0.08591981971572, 0.07959448740544 ] + - # 6 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ 0.70463236879054, 0.00000000000000 ] + - [ -0.05815717088627, -0.00521791220958 ] + - [ 0.00657129377740, -0.00639776482873 ] + - # atom 2 + - [ 0.68062209724616, -0.18237214130827 ] + - [ -0.05752596564775, 0.01001205983162 ] + - [ 0.00469151550143, -0.00788053640269 ] + +- q-position: [ 0.6666667, 0.1666667, 0.8333333 ] + dynamical_matrix: + - [ 0.2067061999, 0.0000000000, 0.6762191452, 0.0000000000, -0.0000000000, 0.0000000000, -0.2157025883, 0.0000000000, 0.6734037481, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.6740575625, 0.0000000000, 0.2060454488, -0.0000000000, 0.0564930174, 0.0000000000, -0.5603974899, 0.0000000000, -0.1795047761, 0.0000000000, -0.3920878769, 0.0000000000 ] + - [ -0.0540253172, 0.0000000000, 0.0165144215, -0.0000000000, -0.7048463127, -0.0000000000, 0.3733996000, 0.0000000000, 0.1196061952, 0.0000000000, -0.5884448244, 0.0000000000 ] + - [ -0.2067062886, 0.0000000000, -0.6762194354, 0.0000000000, 0.0000000000, 0.0000000000, -0.2157024957, 0.0000000000, 0.6734034592, -0.0000000000, 0.0000000000, -0.0000000000 ] + - [ 0.6740578517, -0.0000000000, -0.2060455372, 0.0000000000, -0.0564930416, -0.0000000000, -0.5603972494, 0.0000000000, -0.1795046991, 0.0000000000, -0.3920877087, 0.0000000000 ] + - [ 0.0540253403, -0.0000000000, -0.0165144286, 0.0000000000, 0.7048466151, 0.0000000000, 0.3733994398, -0.0000000000, 0.1196061439, -0.0000000000, -0.5884445719, 0.0000000000 ] + band: + - # 1 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ 0.20670619990080, 0.00000000000000 ] + - [ -0.67405756245128, 0.00000000000085 ] + - [ -0.05402531716249, 0.00000000000000 ] + - # atom 2 + - [ -0.20670628859031, 0.00000000000032 ] + - [ 0.67405785166289, -0.00000000000191 ] + - [ 0.05402534034263, -0.00000000000008 ] + - # 2 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ 0.67621914524233, 0.00000000000000 ] + - [ 0.20604544877056, -0.00000000000026 ] + - [ 0.01651442152690, -0.00000000000000 ] + - # atom 2 + - [ -0.67621943538139, 0.00000000000106 ] + - [ -0.20604553717656, 0.00000000000058 ] + - [ -0.01651442861259, 0.00000000000003 ] + - # 3 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.05649301738158, 0.00000000000167 ] + - [ -0.70484631265036, -0.00000000002168 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.05649304162052, -0.00000000000158 ] + - [ 0.70484661507222, 0.00000000002057 ] + - # 4 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ -0.21570258825350, 0.00000000000000 ] + - [ -0.56039748988813, 0.00000000000085 ] + - [ 0.37339959999728, 0.00000000000000 ] + - # atom 2 + - [ -0.21570249570403, 0.00000000000034 ] + - [ -0.56039724944369, 0.00000000000173 ] + - [ 0.37339943978625, -0.00000000000059 ] + - # 5 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ 0.67340374809697, 0.00000000000000 ] + - [ -0.17950477608899, 0.00000000000027 ] + - [ 0.11960619524297, 0.00000000000000 ] + - # atom 2 + - [ 0.67340345916601, -0.00000000000106 ] + - [ -0.17950469907058, 0.00000000000055 ] + - [ 0.11960614392467, -0.00000000000019 ] + - # 6 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.39208787690852, 0.00000000000251 ] + - [ -0.58844482435627, 0.00000000000289 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.39208770867909, 0.00000000000313 ] + - [ -0.58844457187782, 0.00000000000381 ] + +- q-position: [ 0.6666667, 0.3333333, 0.0000000 ] + dynamical_matrix: + - [ -0.1980738499, 0.0000000000, 0.4764937619, 0.0000000000, 0.4834460397, 0.0000000000, 0.1069572714, 0.0000000000, 0.6989710392, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.5501090582, 0.0110173581, -0.1821143468, 0.0110638671, 0.4048819376, -0.0063908127, 0.6603876148, 0.0158520548, -0.1010531959, -0.0024256978, 0.0040572193, 0.2310912994 ] + - [ -0.3877136116, -0.0877677370, -0.4815567767, -0.0881382417, 0.3157805832, 0.0509112223, -0.2240818245, 0.0445506466, 0.0342892326, -0.0068171860, 0.1574266356, 0.6494594493 ] + - [ -0.0000000000, 0.1980739971, -0.0000000000, -0.4764941160, 0.0000000000, -0.4834463989, 0.0000000000, 0.1069571919, -0.0000000000, 0.6989705198, 0.0000000000, -0.0000000000 ] + - [ 0.0110173663, -0.5501094670, 0.0110638753, 0.1821144821, -0.0063908175, -0.4048822385, -0.0158520431, 0.6603871241, 0.0024256960, -0.1010531208, -0.2310911277, 0.0040572163 ] + - [ -0.0877678022, 0.3877138998, -0.0881383072, 0.4815571346, 0.0509112602, -0.3157808179, -0.0445506135, -0.2240816580, 0.0068171810, 0.0342892071, -0.6494589667, 0.1574265186 ] + band: + - # 1 + frequency: 789.2843623064 + eigenvector: + - # atom 1 + - [ -0.19807384993201, 0.00000000000000 ] + - [ 0.55010905820833, 0.01101735814954 ] + - [ -0.38771361162812, -0.08776773695696 ] + - # atom 2 + - [ -0.00000000000000, 0.19807399713159 ] + - [ 0.01101736633714, -0.55010946702466 ] + - [ -0.08776780218200, 0.38771389975946 ] + - # 2 + frequency: 789.2843623064 + eigenvector: + - # atom 1 + - [ 0.47649376190802, 0.00000000000000 ] + - [ -0.18211434679713, 0.01106386708184 ] + - [ -0.48155677668022, -0.08813824172601 ] + - # atom 2 + - [ -0.00000000000000, -0.47649411601678 ] + - [ 0.01106387530401, 0.18211448213633 ] + - [ -0.08813830722639, 0.48155713455158 ] + - # 3 + frequency: 789.2843623064 + eigenvector: + - # atom 1 + - [ 0.48344603965537, 0.00000000000000 ] + - [ 0.40488193756664, -0.00639081272549 ] + - [ 0.31578058323792, 0.05091122232927 ] + - # atom 2 + - [ 0.00000000000000, -0.48344639893074 ] + - [ -0.00639081747486, -0.40488223845670 ] + - [ 0.05091126016421, -0.31578081791186 ] + - # 4 + frequency: 1018.9617302127 + eigenvector: + - # atom 1 + - [ 0.10695727138774, 0.00000000000000 ] + - [ 0.66038761484731, 0.01585205483532 ] + - [ -0.22408182451716, 0.04455064656683 ] + - # atom 2 + - [ 0.00000000000000, 0.10695719190196 ] + - [ -0.01585204305479, 0.66038712407727 ] + - [ -0.04455061345881, -0.22408165798974 ] + - # 5 + frequency: 1018.9617302127 + eigenvector: + - # atom 1 + - [ 0.69897103922458, 0.00000000000000 ] + - [ -0.10105319588160, -0.00242569782713 ] + - [ 0.03428923256181, -0.00681718601766 ] + - # atom 2 + - [ -0.00000000000000, 0.69897051978109 ] + - [ 0.00242569602446, -0.10105312078346 ] + - [ 0.00681718095143, 0.03428920707961 ] + - # 6 + frequency: 1018.9617302127 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00405721932121, 0.23109129939208 ] + - [ 0.15742663557111, 0.64945944931675 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.23109112765554, 0.00405721630607 ] + - [ -0.64945896666803, 0.15742651857880 ] + +- q-position: [ 0.6666667, 0.3333333, 0.1666667 ] + dynamical_matrix: + - [ 0.6122946573, 0.0000000000, 0.3536875473, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.5986719075, 0.0000000000, 0.3762875480, 0.0000000000 ] + - [ -0.3469754054, 0.0005950416, 0.6006747724, -0.0010301205, -0.0357543931, 0.1323545330, 0.6756964962, 0.1176885727, 0.0915102283, -0.0019002279, -0.1455923887, 0.0030232545 ] + - [ -0.0685754697, 0.0000000000, 0.1187160646, -0.0000000000, 0.1820571052, -0.6693718995, 0.1687997634, 0.0330250866, -0.3649857340, 0.0000000000, 0.5806907689, -0.0000000000 ] + - [ 0.4329580260, -0.4329580260, 0.2500950490, -0.2500950490, 0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, -0.4233246509, 0.4233246509, -0.2660752791, 0.2660752791 ] + - [ -0.2449280862, 0.2457696027, 0.4240131148, -0.4254699262, 0.0683066647, 0.1188710499, -0.5610075454, 0.3945708934, -0.0633637919, 0.0660511179, 0.1008115266, -0.1050870510 ] + - [ -0.0484902157, 0.0484902157, 0.0839449967, -0.0839449967, -0.3445838517, -0.6020516703, -0.1427116140, 0.0960071233, 0.2580836957, -0.2580836957, -0.4106100753, 0.4106100753 ] + band: + - # 1 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ 0.61229465727328, 0.00000000000000 ] + - [ -0.34697540544370, 0.00059504159124 ] + - [ -0.06857546966581, 0.00000000000000 ] + - # atom 2 + - [ 0.43295802599626, -0.43295802599762 ] + - [ -0.24492808616896, 0.24576960268362 ] + - [ -0.04849021565939, 0.04849021565954 ] + - # 2 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ 0.35368754727471, 0.00000000000000 ] + - [ 0.60067477239563, -0.00103012048341 ] + - [ 0.11871606456013, -0.00000000000000 ] + - # atom 2 + - [ 0.25009504895806, -0.25009504895884 ] + - [ 0.42401311477597, -0.42546992621846 ] + - [ 0.08394499667022, -0.08394499667048 ] + - # 3 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.03575439309988, 0.13235453297334 ] + - [ 0.18205710518607, -0.66937189950680 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.06830666473069, 0.11887104994381 ] + - [ -0.34458385171670, -0.60205167033412 ] + - # 4 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.67569649619399, 0.11768857273253 ] + - [ 0.16879976336901, 0.03302508657539 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.56100754541387, 0.39457089340894 ] + - [ -0.14271161395063, 0.09600712332622 ] + - # 5 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ 0.59867190749275, 0.00000000000000 ] + - [ 0.09151022830603, -0.00190022785496 ] + - [ -0.36498573397581, 0.00000000000000 ] + - # atom 2 + - [ -0.42332465089749, 0.42332465089881 ] + - [ -0.06336379189186, 0.06605111789905 ] + - [ 0.25808369573403, -0.25808369573485 ] + - # 6 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ 0.37628754796882, 0.00000000000000 ] + - [ -0.14559238866871, 0.00302325453165 ] + - [ 0.58069076892507, -0.00000000000000 ] + - # atom 2 + - [ -0.26607527910920, 0.26607527911004 ] + - [ 0.10081152661744, -0.10508705100156 ] + - [ -0.41061007533174, 0.41061007533303 ] + +- q-position: [ 0.6666667, 0.3333333, 0.3333333 ] + dynamical_matrix: + - [ -0.2565963892, 0.0000000000, 0.0000000000, 0.0000000000, 0.6589066106, 0.0000000000, 0.0000000000, 0.0000000000, -0.0688570867, 0.0000000000, 0.7037464552, 0.0000000000 ] + - [ 0.6537758331, -0.0000000000, 0.0880708942, 0.0000000000, 0.2545983230, -0.0000000000, 0.2370446689, 0.0000000000, -0.6630246802, 0.0000000000, -0.0648727216, 0.0000000000 ] + - [ 0.0820675427, 0.0000000000, -0.7016004176, -0.0000000000, 0.0319593624, 0.0000000000, 0.6661908109, 0.0000000001, 0.2359180932, 0.0000000000, 0.0230830755, 0.0000000000 ] + - [ -0.2565965799, 0.0000000000, -0.0000000000, 0.0000000000, 0.6589071003, -0.0000000000, 0.0000000000, 0.0000000000, 0.0688570355, -0.0000000000, -0.7037459322, 0.0000000000 ] + - [ 0.6537763189, -0.0000000000, 0.0880709597, -0.0000000000, 0.2545985122, -0.0000000000, -0.2370444927, -0.0000000000, 0.6630241874, -0.0000000000, 0.0648726734, -0.0000000000 ] + - [ 0.0820676037, -0.0000000000, -0.7016009390, 0.0000000000, 0.0319593861, -0.0000000000, -0.6661903158, -0.0000000001, -0.2359179178, 0.0000000000, -0.0230830584, 0.0000000000 ] + band: + - # 1 + frequency: 789.2843623072 + eigenvector: + - # atom 1 + - [ -0.25659638917556, 0.00000000000000 ] + - [ 0.65377583307725, -0.00000000000075 ] + - [ 0.08206754272438, 0.00000000000000 ] + - # atom 2 + - [ -0.25659657986647, 0.00000000000121 ] + - [ 0.65377631893407, -0.00000000000383 ] + - [ 0.08206760371329, -0.00000000000039 ] + - # 2 + frequency: 789.2843623072 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.08807089423578, 0.00000000000001 ] + - [ -0.70160041762467, -0.00000000000087 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.08807095968611, -0.00000000000041 ] + - [ -0.70160093902258, 0.00000000000243 ] + - # 3 + frequency: 789.2843623072 + eigenvector: + - # atom 1 + - [ 0.65890661059415, 0.00000000000000 ] + - [ 0.25459832304095, -0.00000000000029 ] + - [ 0.03195936236335, 0.00000000000000 ] + - # atom 2 + - [ 0.65890710026393, -0.00000000000310 ] + - [ 0.25459851224699, -0.00000000000149 ] + - [ 0.03195938611411, -0.00000000000015 ] + - # 4 + frequency: 1018.9617302121 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.23704466890792, 0.00000000003306 ] + - [ 0.66619081089409, 0.00000000009303 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.23704449274711, -0.00000000003195 ] + - [ -0.66619031581138, -0.00000000008989 ] + - # 5 + frequency: 1018.9617302121 + eigenvector: + - # atom 1 + - [ -0.06885708668953, 0.00000000000000 ] + - [ -0.66302468016595, 0.00000000000011 ] + - [ 0.23591809316131, 0.00000000000000 ] + - # atom 2 + - [ 0.06885703551808, -0.00000000000032 ] + - [ 0.66302418743616, -0.00000000000323 ] + - [ -0.23591791783771, 0.00000000000111 ] + - # 6 + frequency: 1018.9617302121 + eigenvector: + - # atom 1 + - [ 0.70374645518825, 0.00000000000000 ] + - [ -0.06487272162142, 0.00000000000001 ] + - [ 0.02308307554898, 0.00000000000000 ] + - # atom 2 + - [ -0.70374593219589, 0.00000000000332 ] + - [ 0.06487267341096, -0.00000000000032 ] + - [ -0.02308305839469, 0.00000000000011 ] + +- q-position: [ 0.6666667, 0.3333333, 0.5000000 ] + dynamical_matrix: + - [ -0.1085288841, 0.0000000000, 0.6809280553, 0.0000000000, -0.1567102206, 0.0000000000, 0.0187948849, 0.0000000000, 0.4577275568, 0.0000000000, 0.5386395897, 0.0000000000 ] + - [ 0.4800396165, -0.0098513761, -0.0425449323, -0.0029026471, -0.5173127931, -0.0057898904, -0.0678230902, -0.4995786479, -0.2107997492, -0.3039808192, 0.1815009204, 0.2757501002 ] + - [ -0.5051746655, 0.0498456023, -0.1852091147, 0.0146866988, -0.4549035751, 0.0292954577, -0.4793529872, -0.1252559002, 0.3844948050, -0.0762150090, -0.3100115302, 0.0691369160 ] + - [ -0.0767415669, -0.0767415669, 0.4814892032, 0.4814892032, -0.1108109420, -0.1108109420, -0.0132899807, -0.0132899807, -0.3236620188, -0.3236620188, -0.3808754235, -0.3808754235 ] + - [ 0.3464055004, 0.3324735403, -0.0280313495, -0.0321363155, -0.3617015821, -0.3698897296, -0.3052970558, 0.4012133185, -0.0658889175, 0.3640045602, 0.0666441846, -0.3233250572 ] + - [ -0.3924588867, -0.3219665075, -0.1413477903, -0.1205776462, -0.3423806740, -0.3009506095, 0.2503842654, 0.4275227265, -0.3257707915, -0.2179865722, 0.2680982382, 0.1703239465 ] + band: + - # 1 + frequency: 789.2843623074 + eigenvector: + - # atom 1 + - [ -0.10852888405410, 0.00000000000000 ] + - [ 0.48003961653428, -0.00985137610035 ] + - [ -0.50517466546105, 0.04984560232800 ] + - # atom 2 + - [ -0.07674156690010, -0.07674156690010 ] + - [ 0.34640550036697, 0.33247354032422 ] + - [ -0.39245888670720, -0.32196650748356 ] + - # 2 + frequency: 789.2843623074 + eigenvector: + - # atom 1 + - [ 0.68092805531044, 0.00000000000000 ] + - [ -0.04254493233954, -0.00290264710688 ] + - [ -0.18520911469090, 0.01468669878342 ] + - # atom 2 + - [ 0.48148920323106, 0.48148920323106 ] + - [ -0.02803134954137, -0.03213631549732 ] + - [ -0.14134779028174, -0.12057764624031 ] + - # 3 + frequency: 789.2843623074 + eigenvector: + - # atom 1 + - [ -0.15671022059750, 0.00000000000000 ] + - [ -0.51731279310568, -0.00578989035758 ] + - [ -0.45490357505431, 0.02929545774589 ] + - # atom 2 + - [ -0.11081094201538, -0.11081094201538 ] + - [ -0.36170158206557, -0.36988972961897 ] + - [ -0.34238067397873, -0.30095060952963 ] + - # 4 + frequency: 1018.9617302119 + eigenvector: + - # atom 1 + - [ 0.01879488488013, 0.00000000000000 ] + - [ -0.06782309015895, -0.49957864789050 ] + - [ -0.47935298722484, -0.12525590018659 ] + - # atom 2 + - [ -0.01328998067384, -0.01328998067384 ] + - [ -0.30529705580390, 0.40121331846809 ] + - [ 0.25038426536881, 0.42752272653860 ] + - # 5 + frequency: 1018.9617302119 + eigenvector: + - # atom 1 + - [ 0.45772755680253, 0.00000000000000 ] + - [ -0.21079974915299, -0.30398081919803 ] + - [ 0.38449480495833, -0.07621500900586 ] + - # atom 2 + - [ -0.32366201881995, -0.32366201881995 ] + - [ -0.06588891754138, 0.36400456019224 ] + - [ -0.32577079151506, -0.21798657222298 ] + - # 6 + frequency: 1018.9617302119 + eigenvector: + - # atom 1 + - [ 0.53863958972891, 0.00000000000000 ] + - [ 0.18150092044913, 0.27575010024193 ] + - [ -0.31001153024984, 0.06913691603552 ] + - # atom 2 + - [ -0.38087542346335, -0.38087542346335 ] + - [ 0.06664418462580, -0.32332505715447 ] + - [ 0.26809823820616, 0.17032394654953 ] + +- q-position: [ 0.6666667, 0.3333333, 0.6666667 ] + dynamical_matrix: + - [ -0.1348205363, 0.0000000000, 0.2147510412, 0.0000000000, -0.6600795722, 0.0000000000, -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.7071070439, 0.0000000000 ] + - [ 0.5646244533, -0.0392560331, -0.3527676255, -0.0470788195, -0.2300937537, -0.0072986747, -0.6400435385, 0.0994705411, 0.2190052504, 0.1802413720, -0.0000000000, -0.0000000000 ] + - [ -0.2523564076, 0.3127258952, -0.4319278893, 0.3750446697, -0.0889803900, 0.0581435361, 0.0479668135, 0.2795522075, -0.4036787039, 0.5065507119, 0.0000000000, 0.0000000000 ] + - [ 0.0000000000, -0.1348206365, -0.0000000000, 0.2147512008, 0.0000000000, -0.6600800628, -0.0000000000, -0.0000000000, -0.0000000000, 0.0000000000, 0.0000000000, -0.7071065184 ] + - [ 0.0392560623, 0.5646248729, 0.0470788545, -0.3527678877, 0.0072986801, -0.2300939247, 0.0994704672, 0.6400430628, 0.1802412381, -0.2190050877, 0.0000000000, -0.0000000000 ] + - [ -0.3127261276, -0.2523565951, -0.3750449484, -0.4319282103, -0.0581435793, -0.0889804561, 0.2795519997, -0.0479667778, 0.5065503354, 0.4036784039, 0.0000000000, -0.0000000000 ] + band: + - # 1 + frequency: 789.2843623072 + eigenvector: + - # atom 1 + - [ -0.13482053630521, 0.00000000000000 ] + - [ 0.56462445332139, -0.03925603313520 ] + - [ -0.25235640758256, 0.31272589521659 ] + - # atom 2 + - [ 0.00000000000064, -0.13482063649778 ] + - [ 0.03925606230586, 0.56462487292510 ] + - [ -0.31272612761923, -0.25235659512398 ] + - # 2 + frequency: 789.2843623072 + eigenvector: + - # atom 1 + - [ 0.21475104124404, 0.00000000000000 ] + - [ -0.35276762551914, -0.04707881952288 ] + - [ -0.43192788932859, 0.37504466969320 ] + - # atom 2 + - [ -0.00000000000101, 0.21475120083736 ] + - [ 0.04707885451141, -0.35276788767996 ] + - [ -0.37504494840751, -0.43192821031975 ] + - # 3 + frequency: 789.2843623072 + eigenvector: + - # atom 1 + - [ -0.66007957224685, 0.00000000000000 ] + - [ -0.23009375367921, -0.00729867469793 ] + - [ -0.08898038999357, 0.05814353607304 ] + - # atom 2 + - [ 0.00000000000311, -0.66008006278833 ] + - [ 0.00729868012306, -0.23009392467452 ] + - [ -0.05814357928229, -0.08898045612008 ] + - # 4 + frequency: 1018.9617302121 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.64004353845058, 0.09947054114818 ] + - [ 0.04796681347063, 0.27955220749302 ] + - # atom 2 + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.09947046722319, 0.64004306279980 ] + - [ 0.27955199974276, -0.04796677782256 ] + - # 5 + frequency: 1018.9617302121 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.21900525044309, 0.18024137201849 ] + - [ -0.40367870388085, 0.50655071187565 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.18024123807233, -0.21900508768750 ] + - [ 0.50655033542829, 0.40367840388759 ] + - # 6 + frequency: 1018.9617302121 + eigenvector: + - # atom 1 + - [ 0.70710704393140, 0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.00000000000333, -0.70710651844160 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + +- q-position: [ 0.6666667, 0.3333333, 0.8333333 ] + dynamical_matrix: + - [ 0.1368806699, -0.0000000000, -0.6727572973, 0.0000000000, 0.1692953914, 0.0000000000, 0.0016393146, 0.0000000000, -0.4677105487, 0.0000000000, 0.5303249257, 0.0000000000 ] + - [ -0.4441619770, 0.0031656841, 0.0475614477, 0.0013666275, 0.5481218314, 0.0028712397, -0.5372928511, 0.4077145976, -0.1589118803, 0.0197844761, -0.1384886269, 0.0161882561 ] + - [ 0.5325208778, -0.0198731485, 0.2123464457, -0.0065019497, 0.4132764977, -0.0097698125, -0.1845354274, 0.1050217086, 0.5055386247, 0.0057880790, 0.4464211425, 0.0047800544 ] + - [ -0.0967893218, 0.0967893218, 0.4757116006, -0.4757116006, -0.1197100082, 0.1197100082, 0.0011591696, -0.0011591696, -0.3307210549, 0.3307210549, 0.3749960725, -0.3749960725 ] + - [ 0.3118317009, -0.3163086576, -0.0345973995, 0.0326646949, -0.3896112265, 0.3855506774, -0.0916255936, 0.6682206787, -0.0983778579, 0.1263573115, -0.0864793573, 0.1093729915 ] + - [ -0.3624969551, 0.3906018522, -0.1455541471, 0.1547492994, -0.2853225254, 0.2991391370, -0.0562246480, 0.2047476623, 0.3615623109, -0.3533767372, 0.3190471888, -0.3122871762 ] + band: + - # 1 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ 0.13688066985342, -0.00000000000000 ] + - [ -0.44416197697668, 0.00316568408190 ] + - [ 0.53252087777200, -0.01987314852963 ] + 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0.10502170864094 ] + - # atom 2 + - [ 0.00115916958823, -0.00115916958823 ] + - [ -0.09162559361660, 0.66822067868024 ] + - [ -0.05622464796462, 0.20474766229219 ] + - # 5 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ -0.46771054874740, 0.00000000000000 ] + - [ -0.15891188033423, 0.01978447610121 ] + - [ 0.50553862473977, 0.00578807896224 ] + - # atom 2 + - [ -0.33072105487526, 0.33072105487422 ] + - [ -0.09837785787224, 0.12635731150559 ] + - [ 0.36156231089314, -0.35337673720669 ] + - # 6 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ 0.53032492569701, 0.00000000000000 ] + - [ -0.13848862686846, 0.01618825606199 ] + - [ 0.44642114246077, 0.00478005435449 ] + - # atom 2 + - [ 0.37499607251297, -0.37499607251179 ] + - [ -0.08647935727148, 0.10937299153169 ] + - [ 0.31904718884651, -0.31228717617226 ] + +- q-position: [ 0.6666667, 0.5000000, 0.0000000 ] + dynamical_matrix: + - [ 0.3465464169, 0.0000000000, 0.6163081009, 0.0000000000, 0.0083387081, 0.0000000000, -0.0119503432, 0.0000000000, 0.7054541865, 0.0000000000, -0.0468182837, 0.0000000000 ] + - [ -0.6105451549, 0.0419760367, 0.3443809711, -0.0235714448, -0.0794543328, -0.0023232268, -0.5906020534, 0.0624292411, 0.0154116131, 0.0023541282, 0.3829718400, 0.0195367844 ] + - [ -0.0733271697, 0.0009806789, 0.0317551911, -0.0013018161, 0.7003826365, 0.0554605122, -0.3757755603, 0.0770849761, -0.0456299550, 0.0030999774, -0.5916320221, 0.0270343126 ] + - [ -0.3347383829, -0.0896928794, -0.5953083541, -0.1595123927, -0.0080545795, -0.0021582181, -0.0115431366, -0.0030929741, 0.6814159116, 0.1825848432, -0.0452229557, -0.0121174545 ] + - [ 0.6006059773, 0.1174750634, -0.3387474646, -0.0663641361, 0.0761457533, 0.0228083763, -0.5866352170, -0.0925569745, 0.0142771713, 0.0062627275, 0.3648656280, 0.1179914029 ] + - [ 0.0710824782, 0.0180312184, -0.0310101171, -0.0069613957, -0.6621639322, -0.2348432808, -0.3829220939, -0.0227994855, -0.0448774518, -0.0088155466, -0.5784692149, -0.1270123999 ] + band: + - # 1 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ 0.34654641693512, 0.00000000000000 ] + - [ -0.61054515486521, 0.04197603666580 ] + - [ -0.07332716970790, 0.00098067890098 ] + - # atom 2 + - [ -0.33473838288786, -0.08969287937069 ] + - [ 0.60060597726998, 0.11747506337587 ] + - [ 0.07108247819150, 0.01803121836614 ] + - # 2 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ 0.61630810093561, 0.00000000000000 ] + - [ 0.34438097108229, -0.02357144482005 ] + - [ 0.03175519113792, -0.00130181605842 ] + - # atom 2 + - [ -0.59530835405089, -0.15951239271577 ] + - [ -0.33874746463258, -0.06636413609135 ] + - [ -0.03101011707331, -0.00696139566887 ] + - # 3 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ 0.00833870812391, 0.00000000000000 ] + - [ -0.07945433280649, -0.00232322681493 ] + - [ 0.70038263654527, 0.05546051217552 ] + - # atom 2 + - [ -0.00805457952057, -0.00215821807791 ] + - [ 0.07614575331061, 0.02280837627729 ] + - [ -0.66216393221133, -0.23484328077178 ] + - # 4 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ -0.01195034322583, 0.00000000000000 ] + - [ -0.59060205340612, 0.06242924106408 ] + - [ -0.37577556028465, 0.07708497609507 ] + - # atom 2 + - [ -0.01154313657651, -0.00309297412380 ] + - [ -0.58663521704202, -0.09255697445486 ] + - [ -0.38292209390136, -0.02279948551328 ] + - # 5 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ 0.70545418645597, 0.00000000000000 ] + - [ 0.01541161312231, 0.00235412816994 ] + - [ -0.04562995497208, 0.00309997740517 ] + - # atom 2 + - [ 0.68141591156378, 0.18258484321362 ] + - [ 0.01427717132447, 0.00626272753537 ] + - [ -0.04487745180087, -0.00881554658609 ] + - # 6 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ -0.04681828367127, 0.00000000000000 ] + - [ 0.38297184004334, 0.01953678441771 ] + - [ -0.59163202214025, 0.02703431260721 ] + - # atom 2 + - [ -0.04522295573293, -0.01211745446801 ] + - [ 0.36486562800014, 0.11799140288717 ] + - [ -0.57846921492650, -0.12701239988953 ] + +- q-position: [ 0.6666667, 0.5000000, 0.1666667 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 1.0000000000, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.0000000003, -0.0000000000, 0.0000000003, 0.0000000000, -0.0000000001, 0.0000000001, -0.9906350800, 0.0107335314, 0.0000000000, 0.0000000000, 0.1347032623, -0.0195438167 ] + - [ -0.0000000001, 0.0000000000, -0.0000000002, -0.0000000000, 0.0000000002, -0.0000000001, -0.1353407092, -0.0144852360, 0.0000000000, 0.0000000000, -0.9903420774, 0.0263749914 ] + - [ 0.0971496181, 0.0161916000, 0.9815981532, 0.1635996618, -0.0000000000, 0.0000000000, 0.0000000003, 0.0000000000, 0.0000000000, 0.0000000000, -0.0000000002, -0.0000000000 ] + - [ -0.8156722254, -0.1359453456, 0.0807277855, 0.0134546284, 0.4903912542, -0.2627091531, -0.0000000003, -0.0000000001, 0.0000000000, 0.0000000000, 0.0000000002, 0.0000000000 ] + - [ -0.5460895120, -0.0910149020, 0.0540469513, 0.0090078236, -0.7324779490, 0.3923982326, -0.0000000001, -0.0000000000, 0.0000000000, 0.0000000000, -0.0000000001, -0.0000000000 ] + band: + - # 1 + frequency: 911.3869934275 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000034896, -0.00000000000527 ] + - [ -0.00000000007814, 0.00000000000926 ] + - # atom 2 + - [ 0.09714961811041, 0.01619160000961 ] + - [ -0.81567222539547, -0.13594534562611 ] + - [ -0.54608951201388, -0.09101490196434 ] + - # 2 + frequency: 911.3869934275 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000031546, 0.00000000002322 ] + - [ -0.00000000019758, -0.00000000000957 ] + - # atom 2 + - [ 0.98159815324146, 0.16359966180614 ] + - [ 0.08072778554172, 0.01345462842232 ] + - [ 0.05404695125719, 0.00900782355626 ] + - # 3 + frequency: 911.3869934275 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000010165, 0.00000000008967 ] + - [ 0.00000000015160, -0.00000000013213 ] + - # atom 2 + - [ -0.00000000000422, 0.00000000000226 ] + - [ 0.49039125424435, -0.26270915305182 ] + - [ -0.73247794898307, 0.39239823256102 ] + - # 4 + frequency: 911.3871627529 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.99063507997250, 0.01073353135899 ] + - [ -0.13534070921815, -0.01448523595832 ] + - # atom 2 + - [ 0.00000000031729, 0.00000000002459 ] + - [ -0.00000000030871, -0.00000000005461 ] + - [ -0.00000000008013, -0.00000000001199 ] + - # 5 + frequency: 911.3871627529 + eigenvector: + - # atom 1 + - [ 1.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 911.3871627529 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.13470326225437, -0.01954381668126 ] + - [ -0.99034207736334, 0.02637499139765 ] + - # atom 2 + - [ -0.00000000024912, -0.00000000001742 ] + - [ 0.00000000020100, 0.00000000003926 ] + - [ -0.00000000012260, -0.00000000002292 ] + +- q-position: [ 0.6666667, 0.5000000, 0.3333333 ] + dynamical_matrix: + - [ -0.1085288841, 0.0000000000, 0.6809280553, 0.0000000000, -0.1567102206, 0.0000000000, 0.0187948849, 0.0000000000, 0.4577275568, 0.0000000000, 0.5386395897, 0.0000000000 ] + - [ 0.4800396165, -0.0098513761, -0.0425449323, -0.0029026471, -0.5173127931, -0.0057898904, -0.0678230902, -0.4995786479, -0.2107997492, -0.3039808192, 0.1815009204, 0.2757501002 ] + - [ -0.5051746655, 0.0498456023, -0.1852091147, 0.0146866988, -0.4549035751, 0.0292954577, -0.4793529872, -0.1252559002, 0.3844948050, -0.0762150090, -0.3100115302, 0.0691369160 ] + - [ -0.0767415669, -0.0767415669, 0.4814892032, 0.4814892032, -0.1108109420, -0.1108109420, -0.0132899807, -0.0132899807, -0.3236620188, -0.3236620188, -0.3808754235, -0.3808754235 ] + - [ 0.3464055004, 0.3324735403, -0.0280313495, -0.0321363155, -0.3617015821, -0.3698897296, -0.3052970558, 0.4012133185, -0.0658889175, 0.3640045602, 0.0666441846, -0.3233250572 ] + - [ -0.3924588867, -0.3219665075, -0.1413477903, -0.1205776462, -0.3423806740, -0.3009506095, 0.2503842654, 0.4275227265, -0.3257707915, -0.2179865722, 0.2680982382, 0.1703239465 ] + band: + - # 1 + frequency: 789.2843623074 + eigenvector: + - # atom 1 + - [ -0.10852888405410, 0.00000000000000 ] + - [ 0.48003961653428, -0.00985137610035 ] + - [ -0.50517466546105, 0.04984560232800 ] + - # atom 2 + - [ -0.07674156690010, -0.07674156690010 ] + - [ 0.34640550036697, 0.33247354032422 ] + - [ -0.39245888670720, -0.32196650748356 ] + - # 2 + frequency: 789.2843623074 + eigenvector: + - # atom 1 + - [ 0.68092805531044, 0.00000000000000 ] + - [ -0.04254493233954, -0.00290264710688 ] + - [ -0.18520911469090, 0.01468669878342 ] + - # atom 2 + - [ 0.48148920323106, 0.48148920323106 ] + - [ -0.02803134954137, -0.03213631549732 ] + - [ -0.14134779028174, -0.12057764624031 ] + - # 3 + frequency: 789.2843623074 + eigenvector: + - # atom 1 + - [ -0.15671022059750, 0.00000000000000 ] + - [ -0.51731279310568, -0.00578989035758 ] + - [ -0.45490357505431, 0.02929545774589 ] + - # atom 2 + - [ -0.11081094201538, -0.11081094201538 ] + - [ -0.36170158206557, -0.36988972961897 ] + - [ -0.34238067397873, -0.30095060952963 ] + - # 4 + frequency: 1018.9617302119 + eigenvector: + - # atom 1 + - [ 0.01879488488013, 0.00000000000000 ] + - [ -0.06782309015895, -0.49957864789050 ] + - [ -0.47935298722484, -0.12525590018659 ] + - # atom 2 + - [ -0.01328998067384, -0.01328998067384 ] + - [ -0.30529705580390, 0.40121331846809 ] + - [ 0.25038426536881, 0.42752272653860 ] + - # 5 + frequency: 1018.9617302119 + eigenvector: + - # atom 1 + - [ 0.45772755680253, 0.00000000000000 ] + - [ -0.21079974915299, -0.30398081919803 ] + - [ 0.38449480495833, -0.07621500900586 ] + - # atom 2 + - [ -0.32366201881995, -0.32366201881995 ] + - [ -0.06588891754138, 0.36400456019224 ] + - [ -0.32577079151506, -0.21798657222298 ] + - # 6 + frequency: 1018.9617302119 + eigenvector: + - # atom 1 + - [ 0.53863958972891, 0.00000000000000 ] + - [ 0.18150092044913, 0.27575010024193 ] + - [ -0.31001153024984, 0.06913691603552 ] + - # atom 2 + - [ -0.38087542346335, -0.38087542346335 ] + - [ 0.06664418462580, -0.32332505715447 ] + - [ 0.26809823820616, 0.17032394654953 ] + +- q-position: [ 0.6666667, 0.5000000, 0.5000000 ] + dynamical_matrix: + - [ -0.0500618577, 0.0000000000, -0.0822047985, 0.0000000000, -0.7005254935, 0.0000000000, 0.1739577475, 0.0000000000, 0.2222738612, 0.0000000000, -0.6483311247, 0.0000000000 ] + - [ -0.4919190052, 0.0415004797, -0.4395285386, 0.2337974234, 0.0867316532, -0.0304012650, -0.5672671883, -0.1168718220, -0.3081372821, 0.0543369888, -0.2578487741, -0.0127297091 ] + - [ 0.4163897286, -0.2835605620, -0.2692908806, 0.4157860108, 0.0018439861, -0.0285272084, -0.0897893001, 0.3552825811, -0.0383451246, -0.5926407880, -0.0372381679, -0.1078529104 ] + - [ -0.0250309396, -0.0433548591, -0.0411024169, -0.0711914744, -0.3502628970, -0.6066731336, -0.0869788364, -0.1506517638, -0.1111368829, -0.1924947278, 0.3241654233, 0.5614709832 ] + - [ -0.2819000933, -0.4052642891, -0.4222389585, -0.2637442816, 0.0696941243, 0.0599112082, 0.1824195490, 0.5497034710, 0.2011257674, 0.2396861169, 0.1179000850, 0.2296683447 ] + - [ 0.4537657092, 0.2188238957, -0.4947269005, -0.0253197491, 0.0256272912, -0.0126666709, 0.3525782396, -0.0998814328, -0.4940692035, 0.3295281047, -0.0747842442, 0.0861756177 ] + band: + - # 1 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ -0.05006185766762, 0.00000000000000 ] + - [ -0.49191900518162, 0.04150047972774 ] + - [ 0.41638972856084, -0.28356056204819 ] + - # atom 2 + - [ -0.02503093957358, -0.04335485910267 ] + - [ -0.28190009325626, -0.40526428911083 ] + - [ 0.45376570921839, 0.21882389567343 ] + - # 2 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ -0.08220479849482, 0.00000000000000 ] + - [ -0.43952853857355, 0.23379742339769 ] + - [ -0.26929088059901, 0.41578601081845 ] + - # atom 2 + - [ -0.04110241688280, -0.07119147435496 ] + - [ -0.42223895845445, -0.26374428155658 ] + - [ -0.49472690047425, -0.02531974906096 ] + - # 3 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ -0.70052549345544, 0.00000000000000 ] + - [ 0.08673165321631, -0.03040126503210 ] + - [ 0.00184398606864, -0.02852720839653 ] + - # atom 2 + - [ -0.35026289701138, -0.60667313363072 ] + - [ 0.06969412433610, 0.05991120818707 ] + - [ 0.02562729120044, -0.01266667085335 ] + - # 4 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ 0.17395774745750, 0.00000000000000 ] + - [ -0.56726718834963, -0.11687182202342 ] + - [ -0.08978930013439, 0.35528258112386 ] + - # atom 2 + - [ -0.08697883640947, -0.15065176384460 ] + - [ 0.18241954904661, 0.54970347099980 ] + - [ 0.35257823956514, -0.09988143280214 ] + - # 5 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ 0.22227386116722, 0.00000000000000 ] + - [ -0.30813728206718, 0.05433698877208 ] + - [ -0.03834512460710, -0.59264078803473 ] + - # atom 2 + - [ -0.11113688289904, -0.19249472777620 ] + - [ 0.20112576738007, 0.23968611689744 ] + - [ -0.49406920346784, 0.32952810465058 ] + - # 6 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ -0.64833112471301, 0.00000000000000 ] + - [ -0.25784877414376, -0.01272970907502 ] + - [ -0.03723816793650, -0.10785291042355 ] + - # atom 2 + - [ 0.32416542326956, 0.56147098316064 ] + - [ 0.11790008504371, 0.22966834473908 ] + - [ -0.07478424424370, 0.08617561766056 ] + +- q-position: [ 0.6666667, 0.5000000, 0.6666667 ] + dynamical_matrix: + - [ -0.1049191863, 0.0000000000, 0.6991448725, -0.0000000000, 0.0137195391, 0.0000000000, -0.2531934455, 0.0000000000, 0.6461841977, 0.0000000000, -0.1354224783, 0.0000000000 ] + - [ 0.6980652561, 0.0299656924, 0.1048933064, 0.0050273570, -0.0069374503, -0.0270325995, -0.6283001253, -0.1726279359, -0.2463238659, -0.0856925782, -0.0006580600, -0.0861373102 ] + - [ 0.0206643580, -0.0192799983, -0.0093395277, -0.0090085848, 0.6339695849, 0.3116332208, 0.0999169795, -0.0367207089, -0.0891283505, -0.0805210578, -0.6120967289, -0.3155605543 ] + - [ -0.0271550937, -0.1013441894, 0.1809520755, 0.6753223396, 0.0035508793, 0.0132520621, 0.0655312614, 0.2445659972, -0.1672447149, -0.6241657731, 0.0350499035, 0.1308080206 ] + - [ 0.1517280032, 0.6820352046, 0.0222923397, 0.1026203675, 0.0243159507, -0.0136976191, -0.0041297417, 0.6515704731, -0.0190193596, 0.2601093583, -0.0830319032, 0.0229296050 ] + - [ 0.0239713866, 0.0149702119, 0.0062843795, -0.0113528886, -0.1369312246, 0.6930244652, -0.0613298755, -0.0870083399, -0.0547092344, 0.1069317191, -0.1463857438, 0.6729128699 ] + band: + - # 1 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ -0.10491918633867, 0.00000000000000 ] + - [ 0.69806525611974, 0.02996569240786 ] + - [ 0.02066435797900, -0.01927999833109 ] + - # atom 2 + - [ -0.02715509371122, -0.10134418941498 ] + - [ 0.15172800318674, 0.68203520464497 ] + - [ 0.02397138662580, 0.01497021186058 ] + - # 2 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ 0.69914487253751, -0.00000000000000 ] + - [ 0.10489330635899, 0.00502735700380 ] + - [ -0.00933952769380, -0.00900858484473 ] + - # atom 2 + - [ 0.18095207553546, 0.67532233963622 ] + - [ 0.02229233970476, 0.10262036748753 ] + - [ 0.00628437945556, -0.01135288855049 ] + - # 3 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ 0.01371953912653, 0.00000000000000 ] + - [ -0.00693745031365, -0.02703259946954 ] + - [ 0.63396958485252, 0.31163322077155 ] + - # atom 2 + - [ 0.00355087933539, 0.01325206209127 ] + - [ 0.02431595074900, -0.01369761909760 ] + - [ -0.13693122457858, 0.69302446522516 ] + - # 4 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ -0.25319344551441, 0.00000000000000 ] + - [ -0.62830012526481, -0.17262793594197 ] + - [ 0.09991697954090, -0.03672070888896 ] + - # atom 2 + - [ 0.06553126144406, 0.24456599719434 ] + - [ -0.00412974167265, 0.65157047308354 ] + - [ -0.06132987552090, -0.08700833988295 ] + - # 5 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ 0.64618419767015, 0.00000000000000 ] + - [ -0.24632386588425, -0.08569257822590 ] + - [ -0.08912835048429, -0.08052105776047 ] + - # atom 2 + - [ -0.16724471485631, -0.62416577314372 ] + - [ -0.01901935960867, 0.26010935830697 ] + - [ -0.05470923435844, 0.10693171913406 ] + - # 6 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ -0.13542247826200, 0.00000000000000 ] + - [ -0.00065805995901, -0.08613731016968 ] + - [ -0.61209672889266, -0.31556055425671 ] + - # atom 2 + - [ 0.03504990348530, 0.13080802060806 ] + - [ -0.08303190319700, 0.02292960495526 ] + - [ -0.14638574383933, 0.67291286990981 ] + +- q-position: [ 0.6666667, 0.5000000, 0.8333333 ] + dynamical_matrix: + - [ 0.6347607957, 0.0000000000, -0.2801852778, 0.0000000000, -0.1362891329, 0.0000000000, -0.1086952071, 0.0000000000, -0.6986605526, 0.0000000000, -0.0076810634, 0.0000000000 ] + - [ -0.3034290933, 0.0028319956, -0.4877524232, 0.0220940512, -0.4104791283, -0.0322313889, -0.6270863528, 0.1572935313, 0.0964497304, -0.0272038377, 0.1009832962, 0.2485587259 ] + - [ -0.0612600564, -0.0353339542, -0.3272866393, -0.2756608022, 0.3875247767, 0.4021413035, 0.1203325568, 0.2360658665, -0.0128126851, -0.0408274738, -0.5374066493, 0.3730365167 ] + - [ 0.0000000000, 0.6347610681, 0.0000000000, -0.2801853980, -0.0000000000, -0.1362891914, -0.0000000000, 0.1086951605, 0.0000000000, 0.6986602528, -0.0000000000, 0.0076810601 ] + - [ -0.0028319969, -0.3034292234, -0.0220940606, -0.4877526324, 0.0322314028, -0.4104793045, 0.1572934638, 0.6270860838, -0.0272038260, -0.0964496890, 0.2485586193, -0.1009832529 ] + - [ 0.0353339694, -0.0612600827, 0.2756609205, -0.3272867797, -0.4021414760, 0.3875249429, 0.2360657652, -0.1203325052, -0.0408274562, 0.0128126796, 0.3730363566, 0.5374064187 ] + band: + - # 1 + frequency: 686.2613363265 + eigenvector: + - # atom 1 + - [ 0.63476079573388, 0.00000000000000 ] + - [ -0.30342909325745, 0.00283199564785 ] + - [ -0.06126005643052, -0.03533395421856 ] + - # atom 2 + - [ 0.00000000000000, 0.63476106808480 ] + - [ -0.00283199686294, -0.30342922344695 ] + - [ 0.03533396937897, -0.06126008271480 ] + - # 2 + frequency: 686.2613363265 + eigenvector: + - # atom 1 + - [ -0.28018527783349, 0.00000000000000 ] + - [ -0.48775242316430, 0.02209405115981 ] + - [ -0.32728663931241, -0.27566080222504 ] + - # atom 2 + - [ 0.00000000000000, -0.28018539804998 ] + - [ -0.02209406063950, -0.48775263243970 ] + - [ 0.27566092050026, -0.32728677973825 ] + - # 3 + frequency: 686.2613363265 + eigenvector: + - # atom 1 + - [ -0.13628913292831, 0.00000000000000 ] + - [ -0.41047912834027, -0.03223138894021 ] + - [ 0.38752477666856, 0.40214130345852 ] + - # atom 2 + - [ -0.00000000000000, -0.13628919140463 ] + - [ 0.03223140276943, -0.41047930446074 ] + - [ -0.40214147600156, 0.38752494294021 ] + - # 4 + frequency: 1091.0078782863 + eigenvector: + - # atom 1 + - [ -0.10869520712408, 0.00000000000000 ] + - [ -0.62708635283320, 0.15729353132689 ] + - [ 0.12033255684272, 0.23606586651893 ] + - # atom 2 + - [ -0.00000000000000, 0.10869516048725 ] + - [ 0.15729346383844, 0.62708608377520 ] + - [ 0.23606576523239, -0.12033250521277 ] + - # 5 + frequency: 1091.0078782863 + eigenvector: + - # atom 1 + - [ -0.69866055258913, 0.00000000000000 ] + - [ 0.09644973035817, -0.02720383771535 ] + - [ -0.01281268511702, -0.04082747376031 ] + - # atom 2 + - [ 0.00000000000000, 0.69866025282146 ] + - [ -0.02720382604326, -0.09644968897540 ] + - [ -0.04082745624285, 0.01281267961960 ] + - # 6 + frequency: 1091.0078782863 + eigenvector: + - # atom 1 + - [ -0.00768106336499, 0.00000000000000 ] + - [ 0.10098329618168, 0.24855872594432 ] + - [ -0.53740664926656, 0.37303651666988 ] + - # atom 2 + - [ -0.00000000000000, 0.00768106006935 ] + - [ 0.24855861929758, -0.10098325285373 ] + - [ 0.37303635661464, 0.53740641868658 ] + +- q-position: [ 0.6666667, 0.6666667, 0.0000000 ] + dynamical_matrix: + - [ 0.3186032262, 0.0000000000, 0.2524135861, 0.0000000000, -0.5786010543, 0.0000000000, 0.0000000000, 0.0000000000, 0.7071069126, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ -0.6175921842, 0.0000000000, -0.0095111266, 0.0000000000, -0.3442226703, 0.0000000000, 0.7064606086, 0.0000000000, -0.0000000000, 0.0000000000, 0.0302257230, 0.0000000000 ] + - [ 0.1306586871, 0.0000000000, -0.6604519167, 0.0000000000, -0.2161744376, 0.0000000000, -0.0302257230, 0.0000000000, 0.0000000000, 0.0000000000, 0.7064606086, 0.0000000000 ] + - [ -0.3186033446, 0.0000000000, -0.2524136799, 0.0000000000, 0.5786012693, 0.0000000000, 0.0000000000, 0.0000000000, 0.7071066498, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ 0.6175924137, 0.0000000000, 0.0095111301, 0.0000000000, 0.3442227982, 0.0000000000, 0.7064603461, 0.0000000000, 0.0000000000, 0.0000000000, 0.0302257118, 0.0000000000 ] + - [ -0.1306587356, 0.0000000000, 0.6604521621, 0.0000000000, 0.2161745179, 0.0000000000, -0.0302257118, 0.0000000000, 0.0000000000, 0.0000000000, 0.7064603461, 0.0000000000 ] + band: + - # 1 + frequency: 644.4479832027 + eigenvector: + - # atom 1 + - [ 0.31860322620826, 0.00000000000000 ] + - [ -0.61759218417590, 0.00000000000000 ] + - [ 0.13065868706606, 0.00000000000000 ] + - # atom 2 + - [ -0.31860334459404, 0.00000000000000 ] + - [ 0.61759241365924, 0.00000000000000 ] + - [ -0.13065873561589, 0.00000000000000 ] + - # 2 + frequency: 644.4479832027 + eigenvector: + - # atom 1 + - [ 0.25241358609809, 0.00000000000000 ] + - [ -0.00951112657104, 0.00000000000000 ] + - [ -0.66045191667202, 0.00000000000000 ] + - # atom 2 + - [ -0.25241367988929, 0.00000000000000 ] + - [ 0.00951113010516, 0.00000000000000 ] + - [ 0.66045216208107, 0.00000000000000 ] + - # 3 + frequency: 644.4479832027 + eigenvector: + - # atom 1 + - [ -0.57860105428014, 0.00000000000000 ] + - [ -0.34422267026953, 0.00000000000000 ] + - [ -0.21617443759548, 0.00000000000000 ] + - # atom 2 + - [ 0.57860126927525, 0.00000000000000 ] + - [ 0.34422279817492, 0.00000000000000 ] + - [ 0.21617451792103, 0.00000000000000 ] + - # 4 + frequency: 1116.2166497439 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.70646060856596, 0.00000000000000 ] + - [ -0.03022572304037, 0.00000000000000 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.70646034606121, 0.00000000000000 ] + - [ -0.03022571180917, 0.00000000000000 ] + - # 5 + frequency: 1116.2166497439 + eigenvector: + - # atom 1 + - [ 0.70710691255898, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.70710664981409, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 1116.2166497439 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.03022572304037, 0.00000000000000 ] + - [ 0.70646060856596, 0.00000000000000 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.03022571180917, 0.00000000000000 ] + - [ 0.70646034606121, 0.00000000000000 ] + +- q-position: [ 0.6666667, 0.6666667, 0.1666667 ] + dynamical_matrix: + - [ 0.2421034589, 0.0000000000, 0.6462639552, 0.0000000000, 0.1540403966, 0.0000000000, 0.0262734142, 0.0000000000, -0.0262734142, 0.0000000000, 0.7061301488, 0.0000000000 ] + - [ -0.5864408224, -0.0377544499, 0.1317327874, 0.0062858587, 0.3690278691, 0.0329664111, 0.3686780681, -0.1190901931, -0.5291821980, -0.2621377675, -0.0334072334, -0.0053224582 ] + - [ -0.3093217512, -0.0191666678, 0.2540733996, 0.0199046954, -0.5797869666, -0.0533845070, -0.5703223812, -0.1547141518, -0.1980378109, -0.3336781337, 0.0138518186, -0.0066588218 ] + - [ -0.2338541574, 0.0626610326, -0.6242435089, 0.1672655441, -0.1487917080, 0.0398686180, 0.0253781505, -0.0068000549, -0.0253781505, 0.0068000549, 0.6820688405, -0.1827597950 ] + - [ 0.5762303349, -0.1153141411, -0.1288710972, 0.0280233019, -0.3649861557, 0.0636683801, 0.3252926157, -0.2104530423, -0.5789965682, -0.1162431222, -0.0336464380, 0.0035053258 ] + - [ 0.3037427925, -0.0615448266, -0.2505679590, 0.0465326099, 0.5738485583, -0.0984945082, -0.5909316472, -0.0018320995, -0.2776518857, -0.2710521685, 0.0116563908, -0.0100170350 ] + band: + - # 1 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ 0.24210345889922, 0.00000000000000 ] + - [ -0.58644082240665, -0.03775444992725 ] + - [ -0.30932175123101, -0.01916666775225 ] + - # atom 2 + - [ -0.23385415737441, 0.06266103261526 ] + - [ 0.57623033485944, -0.11531414111888 ] + - [ 0.30374279252022, -0.06154482663472 ] + - # 2 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ 0.64626395522440, 0.00000000000000 ] + - [ 0.13173278740692, 0.00628585865452 ] + - [ 0.25407339963847, 0.01990469541213 ] + - # atom 2 + - [ -0.62424350886026, 0.16726554407983 ] + - [ -0.12887109723112, 0.02802330185626 ] + - [ -0.25056795895417, 0.04653260989844 ] + - # 3 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ 0.15404039661516, 0.00000000000000 ] + - [ 0.36902786912474, 0.03296641109580 ] + - [ -0.57978696656439, -0.05338450696627 ] + - # atom 2 + - [ -0.14879170795760, 0.03986861798777 ] + - [ -0.36498615568936, 0.06366838014122 ] + - [ 0.57384855832471, -0.09849450824359 ] + - # 4 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ 0.02627341421903, 0.00000000000000 ] + - [ 0.36867806805574, -0.11909019313001 ] + - [ -0.57032238123801, -0.15471415183048 ] + - # atom 2 + - [ 0.02537815047904, -0.00680005492627 ] + - [ 0.32529261571144, -0.21045304232738 ] + - [ -0.59093164723524, -0.00183209947100 ] + - # 5 + frequency: 1018.9617302125 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0.0000000000, 0.1425529835, 0.0000000000, -0.6805873211, 0.0000000000, -0.0085190513, 0.0000000000, -0.1701661629, 0.0000000000, -0.6862733337, 0.0000000000 ] + - [ -0.6584865018, -0.0451326900, 0.2374569024, -0.0458187763, -0.0744665817, -0.0181099098, -0.4485505979, -0.2459032108, -0.4724591959, 0.0074436775, 0.1227175673, 0.0012068078 ] + - [ -0.0424095994, 0.2146635689, 0.0628609139, 0.6459425871, 0.0051673127, 0.1757861509, 0.1059933087, -0.4764735062, 0.1449048889, 0.4762070304, -0.0372459049, -0.1121640855 ] + - [ 0.0332251198, 0.1239978352, 0.0368954408, 0.1376956595, -0.1761490260, -0.6573971148, 0.0022048919, 0.0082287686, 0.0440422274, 0.1643678304, 0.1776205429, 0.6628888906 ] + - [ -0.1268340639, -0.6477305588, 0.1057159474, 0.2175070636, -0.0017805406, -0.0766164125, -0.1214307796, 0.4969108564, 0.1294714301, 0.4544338049, -0.0305959454, -0.1188483683 ] + - [ -0.2183255783, 0.0145944980, -0.6076632513, 0.2279013085, -0.1684590467, 0.0504880633, -0.4876709709, 0.0209387359, 0.4224763674, -0.2632187256, -0.0987022007, 0.0650069589 ] + band: + - # 1 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ 0.12837195754997, 0.00000000000000 ] + - [ -0.65848650183965, -0.04513268995616 ] + - [ -0.04240959939100, 0.21466356886506 ] + - # atom 2 + - [ 0.03322511981660, 0.12399783524362 ] + - [ -0.12683406390847, -0.64773055878915 ] + - [ -0.21832557827255, 0.01459449800037 ] + - # 2 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ 0.14255298349490, 0.00000000000000 ] + - [ 0.23745690243692, -0.04581877628730 ] + - [ 0.06286091391437, 0.64594258710388 ] + - # atom 2 + - [ 0.03689544077403, 0.13769565953691 ] + - [ 0.10571594736801, 0.21750706358878 ] + - [ -0.60766325126415, 0.22790130848162 ] + - # 3 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ -0.68058732108583, 0.00000000000000 ] + - [ -0.07446658172634, -0.01810990983397 ] + - [ 0.00516731273419, 0.17578615087491 ] + - # atom 2 + - [ -0.17614902600461, -0.65739711475575 ] + - [ -0.00178054061559, -0.07661641252398 ] + - [ -0.16845904668202, 0.05048806329420 ] + - # 4 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ -0.00851905126863, 0.00000000000000 ] + - [ -0.44855059785071, -0.24590321082756 ] + - [ 0.10599330865323, -0.47647350623868 ] + - # atom 2 + - [ 0.00220489189523, 0.00822876857823 ] + - [ -0.12143077956944, 0.49691085643444 ] + - [ -0.48767097094381, 0.02093873587849 ] + - # 5 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ -0.17016616288300, 0.00000000000000 ] + - [ -0.47245919592414, 0.00744367745877 ] + - [ 0.14490488888507, 0.47620703042709 ] + - # atom 2 + - [ 0.04404222742087, 0.16436783041387 ] + - [ 0.12947143012984, 0.45443380486173 ] + - [ 0.42247636739561, -0.26321872560929 ] + - # 6 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ -0.68627333371176, 0.00000000000000 ] + - [ 0.12271756731879, 0.00120680782507 ] + - [ -0.03724590494703, -0.11216408549866 ] + - # atom 2 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] + - [ 0.16962274294085, 0.00378562740279 ] + - [ -0.00402669887196, -0.01064729159142 ] + - # atom 2 + - [ -0.04915161225443, -0.68459364457473 ] + - [ 0.00837119189264, 0.16945838785732 ] + - [ 0.01033159622423, -0.00477884026638 ] + - # 3 + frequency: 530.3005566342 + eigenvector: + - # atom 1 + - [ -0.02767216624641, 0.00000000000000 ] + - [ -0.07045604813450, -0.02492986684469 ] + - [ 0.54144563066687, 0.44775572226864 ] + - # atom 2 + - [ -0.00198167173388, -0.02760112664521 ] + - [ 0.01982033672662, -0.07206046328936 ] + - [ -0.40783199964289, 0.57212052504517 ] + - # 4 + frequency: 1174.7485398386 + eigenvector: + - # atom 1 + - [ 0.22989173329430, 0.00000000000000 ] + - [ -0.59769315229357, -0.15626510689754 ] + - [ 0.22966071336172, -0.11291589884448 ] + - # atom 2 + - [ -0.01646310193932, -0.22930142961138 ] + - [ -0.11306160836181, 0.60734894932267 ] + - [ -0.12907251748995, -0.22098482280409 ] + - # 5 + frequency: 1174.7485398386 + eigenvector: + - # atom 1 + - [ 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-0.14527197821386, -0.01043005876715 ] + - [ 0.62135533540063, 0.06364783617322 ] + - [ -0.29397666181911, -0.04724012159517 ] + - # 2 + frequency: 530.3005566346 + eigenvector: + - # atom 1 + - [ -0.20936573421338, 0.00000000000000 ] + - [ 0.25019127093471, 0.00451640526396 ] + - [ 0.62546116278130, 0.04845732945667 ] + - # atom 2 + - [ 0.20882825340570, 0.01499319402161 ] + - [ -0.24922555251121, -0.02242162170529 ] + - [ -0.62038533928395, -0.09312373925445 ] + - # 3 + frequency: 530.3005566346 + eigenvector: + - # atom 1 + - [ -0.65950976265019, 0.00000000000000 ] + - [ -0.21729897809949, -0.00562698775226 ] + - [ -0.13305469660922, -0.00962659659609 ] + - # atom 2 + - [ 0.65781667833897, 0.04722911257524 ] + - [ 0.21633816877632, 0.02117385531228 ] + - [ 0.13202373623194, 0.01913025667834 ] + - # 4 + frequency: 1174.7485398384 + eigenvector: + - # atom 1 + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.22134506286510, -0.07061191176790 ] + - [ 0.66697794386309, -0.03407174643225 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.21572001541851, -0.08628165252144 ] + - [ 0.66770527361820, 0.01377964170059 ] + - # 5 + frequency: 1174.7485398384 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.66764341306874, -0.01651467501072 ] + - [ -0.21941097426420, 0.07641009953341 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.66474641832145, -0.06428382589543 ] + - [ -0.22431949418117, 0.06050134828498 ] + - # 6 + frequency: 1174.7485398384 + eigenvector: + - # atom 1 + - [ 0.70710688049478, 0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ 0.70529120930997, 0.05063763054311 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + +- q-position: [ 0.6666667, 0.8333333, 0.1666667 ] + dynamical_matrix: + - [ 0.2067061999, 0.0000000000, 0.6762191452, 0.0000000000, -0.0000000000, 0.0000000000, -0.2157025883, 0.0000000000, 0.6734037481, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.6740575625, 0.0000000000, 0.2060454488, -0.0000000000, 0.0564930174, 0.0000000000, -0.5603974899, 0.0000000000, -0.1795047761, 0.0000000000, -0.3920878769, 0.0000000000 ] + - [ -0.0540253172, 0.0000000000, 0.0165144215, -0.0000000000, -0.7048463127, -0.0000000000, 0.3733996000, 0.0000000000, 0.1196061952, 0.0000000000, -0.5884448244, 0.0000000000 ] + - [ -0.2067062886, 0.0000000000, -0.6762194354, 0.0000000000, 0.0000000000, 0.0000000000, -0.2157024957, 0.0000000000, 0.6734034592, -0.0000000000, 0.0000000000, -0.0000000000 ] + - [ 0.6740578517, -0.0000000000, -0.2060455372, 0.0000000000, -0.0564930416, -0.0000000000, -0.5603972494, 0.0000000000, -0.1795046991, 0.0000000000, -0.3920877087, 0.0000000000 ] + - [ 0.0540253403, -0.0000000000, -0.0165144286, 0.0000000000, 0.7048466151, 0.0000000000, 0.3733994398, -0.0000000000, 0.1196061439, -0.0000000000, -0.5884445719, 0.0000000000 ] + band: + - # 1 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ 0.20670619990080, 0.00000000000000 ] + - [ -0.67405756245128, 0.00000000000085 ] + - [ -0.05402531716249, 0.00000000000000 ] + - # atom 2 + - [ -0.20670628859031, 0.00000000000032 ] + - [ 0.67405785166289, -0.00000000000191 ] + - [ 0.05402534034263, -0.00000000000008 ] + - # 2 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ 0.67621914524233, 0.00000000000000 ] + - [ 0.20604544877056, -0.00000000000026 ] + - [ 0.01651442152690, -0.00000000000000 ] + - # atom 2 + - [ -0.67621943538139, 0.00000000000106 ] + - [ -0.20604553717656, 0.00000000000058 ] + - [ -0.01651442861259, 0.00000000000003 ] + - # 3 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.05649301738158, 0.00000000000167 ] + - [ -0.70484631265036, -0.00000000002168 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.05649304162052, -0.00000000000158 ] + - [ 0.70484661507222, 0.00000000002057 ] + - # 4 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ -0.21570258825350, 0.00000000000000 ] + - [ -0.56039748988813, 0.00000000000085 ] + - [ 0.37339959999728, 0.00000000000000 ] + - # atom 2 + - [ -0.21570249570403, 0.00000000000034 ] + - [ -0.56039724944369, 0.00000000000173 ] + - [ 0.37339943978625, -0.00000000000059 ] + - # 5 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ 0.67340374809697, 0.00000000000000 ] + - [ -0.17950477608899, 0.00000000000027 ] + - [ 0.11960619524297, 0.00000000000000 ] + - # atom 2 + - [ 0.67340345916601, -0.00000000000106 ] + - [ -0.17950469907058, 0.00000000000055 ] + - [ 0.11960614392467, -0.00000000000019 ] + - # 6 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.39208787690852, 0.00000000000251 ] + - [ -0.58844482435627, 0.00000000000289 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.39208770867909, 0.00000000000313 ] + - [ -0.58844457187782, 0.00000000000381 ] + +- q-position: [ 0.6666667, 0.8333333, 0.3333333 ] + dynamical_matrix: + - [ -0.2291597291, 0.0000000000, 0.3699450915, 0.0000000000, 0.5573383857, -0.0000000000, -0.3643035263, 0.0000000000, -0.4848750316, 0.0000000000, 0.3635650094, 0.0000000000 ] + - [ -0.3417895421, 0.0605646887, 0.4372741434, 0.0514175827, -0.4307828566, -0.0092272393, 0.5979087848, 0.0032266957, -0.2188122209, -0.0095762062, 0.3073004645, -0.0095382299 ] + - [ 0.4365867554, 0.3693091921, 0.2588166414, 0.3198464623, 0.0077155218, -0.0604566906, -0.0959267612, -0.0240008790, 0.4614552277, 0.0631280953, 0.5193064675, 0.0601422904 ] + - [ 0.1620405189, -0.1620405189, -0.2615908773, 0.2615908773, -0.3940980448, 0.3940980448, -0.2576013025, 0.2576013024, -0.3428581681, 0.3428581681, 0.2570790925, -0.2570790925 ] + - [ 0.1988561486, -0.2845076165, -0.3455574903, 0.2728419934, 0.3111343538, -0.2980850572, 0.4250666588, -0.4205034254, -0.1614948855, 0.1479520949, 0.2105495388, -0.2240386228 ] + - [ -0.5698549129, 0.0475724565, -0.4091769088, -0.0431546323, 0.0372936658, 0.0482050695, -0.0848015846, 0.0508592413, 0.3709361494, -0.2816596071, 0.4097318416, -0.3246778620 ] + band: + - # 1 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ -0.22915972911593, 0.00000000000000 ] + - [ -0.34178954209118, 0.06056468874353 ] + - [ 0.43658675537745, 0.36930919213798 ] + - # atom 2 + - [ 0.16204051885415, -0.16204051885364 ] + - [ 0.19885614862161, -0.28450761649513 ] + - [ -0.56985491290924, 0.04757245654113 ] + - # 2 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ 0.36994509153979, 0.00000000000000 ] + - [ 0.43727414343969, 0.05141758268165 ] + - [ 0.25881664144494, 0.31984646230595 ] + - # atom 2 + - [ -0.26159087729732, 0.26159087729650 ] + - [ -0.34555749025320, 0.27284199344055 ] + - [ -0.40917690876631, -0.04315463225663 ] + - # 3 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ 0.55733838574041, -0.00000000000000 ] + - [ -0.43078285660174, -0.00922723931643 ] + - [ 0.00771552183835, -0.06045669059979 ] + - # atom 2 + - [ -0.39409804484897, 0.39409804484773 ] + - [ 0.31113435383565, -0.29808505715249 ] + - [ 0.03729366579380, 0.04820506952737 ] + - # 4 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ -0.36430352634339, 0.00000000000000 ] + - [ 0.59790878484292, 0.00322669569994 ] + - [ -0.09592676124431, -0.02400087896025 ] + - # atom 2 + - [ -0.25760130245028, 0.25760130244947 ] + - [ 0.42506665881391, -0.42050342538326 ] + - [ -0.08480158461970, 0.05085924130945 ] + - # 5 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ -0.48487503156919, 0.00000000000000 ] + - [ -0.21881222089607, -0.00957620615999 ] + - [ 0.46145522770793, 0.06312809534045 ] + - # atom 2 + - [ -0.34285816805437, 0.34285816805329 ] + - [ -0.16149488550035, 0.14795209493673 ] + - [ 0.37093614936224, -0.28165960711029 ] + - # 6 + frequency: 1018.9617302125 + eigenvector: + - # atom 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0.0000000000, 0.0000000000, -0.0000000000, -0.7071066295, 0.0000000000, 0.0000000000 ] + - [ 0.0141812812, 0.5773429897, -0.0129362511, -0.2161191474, 0.0365671593, -0.3438926990, -0.1930347474, -0.6144101770, -0.0000000000, -0.0000000000, -0.2198528018, 0.1920995877 ] + - [ -0.1769355622, 0.2124785061, 0.1614016968, -0.1689348573, -0.4562374002, 0.4010047964, -0.2897062234, 0.0361636588, -0.0000000000, -0.0000000000, -0.3299547142, -0.5530751902 ] + band: + - # 1 + frequency: 686.2613363265 + eigenvector: + - # atom 1 + - [ -0.30003465154528, 0.00000000000000 ] + - [ 0.57734274194932, -0.01418127515228 ] + - [ 0.21247841491083, 0.17693548624364 ] + - # atom 2 + - [ -0.00000000000000, -0.30003478027836 ] + - [ 0.01418128123691, 0.57734298966440 ] + - [ -0.17693556215971, 0.21247850607697 ] + - # 2 + frequency: 686.2613363265 + eigenvector: + - # atom 1 + - [ -0.63129671812578, 0.00000000000000 ] + - [ -0.21611905471141, 0.01293624551094 ] + - [ -0.16893478485928, -0.16140162750290 ] + 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eigenvector: + - # atom 1 + - [ -0.04360812872672, 0.00000000000000 ] + - [ -0.56807949418903, 0.01427439622452 ] + - [ 0.41825155534231, 0.01568506666194 ] + - # atom 2 + - [ 0.00000000000002, 0.04360811792419 ] + - [ 0.01427439268879, 0.56807935346537 ] + - [ 0.01568506277624, -0.41825145173378 ] + - # 5 + frequency: 1205.6517783724 + eigenvector: + - # atom 1 + - [ -0.70575099136093, 0.00000000000000 ] + - [ 0.03721018601536, -0.00158143983122 ] + - [ -0.02292473479399, -0.00173772598047 ] + - # atom 2 + - [ 0.00000000000037, 0.70575081653354 ] + - [ -0.00158143943949, -0.03721017679772 ] + - [ -0.00173772554999, 0.02292472911511 ] + - # 6 + frequency: 1205.6517783724 + eigenvector: + - # atom 1 + - [ 0.00374074339521, 0.00000000000000 ] + - [ 0.39784657813309, -0.13195853563164 ] + - [ 0.55069624947152, -0.14499936778390 ] + - # atom 2 + - [ -0.00000000000000, -0.00374074246856 ] + - [ -0.13195850294332, -0.39784647957917 ] + - [ -0.14499933186520, -0.55069611305394 ] + +- 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-0.0355443683, -0.6310854666, 0.0876139318, -0.1228479197, 0.0245000507, 0.1184113301, -0.1804557355, 0.4029181819, 0.5381320927, -0.0020645061, 0.0384825763 ] + band: + - # 1 + frequency: 286.1990244817 + eigenvector: + - # atom 1 + - [ 0.59095182075631, 0.00000000000000 ] + - [ -0.26909605558036, -0.00012501744513 ] + - [ 0.04087855020195, 0.27693335635652 ] + - # atom 2 + - [ 0.01136656321162, -0.59084261834769 ] + - [ -0.00530087707719, 0.26904392450126 ] + - [ 0.27766845322918, -0.03554436825030 ] + - # 2 + frequency: 286.1990244817 + eigenvector: + - # atom 1 + - [ 0.30643368320899, 0.00000000000000 ] + - [ 0.01018234121594, 0.00705087588067 ] + - [ -0.09973620748971, -0.62928339301955 ] + - # atom 2 + - [ 0.00589404704076, -0.30637705711002 ] + - [ 0.00724542347052, -0.01004484072989 ] + - [ -0.63108546656817, 0.08761393178593 ] + - # 3 + frequency: 286.1990244817 + eigenvector: + - # atom 1 + - [ -0.23848320754876, 0.00000000000000 ] + - [ -0.65372565759872, 0.00875007762847 ] 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0.0000000000, -0.0230042118 ] + - [ 0.0020467239, -0.6375865706, -0.0025536949, 0.1974976087, 0.0069452245, 0.2332793107, -0.1989954978, 0.6147942920, 0.0441032201, -0.1082473256, 0.2564751608, 0.0546494371 ] + - [ -0.0560508461, 0.1568019355, 0.0699345730, -0.2174785172, -0.1901994260, 0.6196031052, -0.2186612729, -0.1382298530, 0.0484617309, 0.0051457689, 0.2818213766, -0.5926899063 ] + band: + - # 1 + frequency: 455.6935390459 + eigenvector: + - # atom 1 + - [ -0.25641903755954, 0.00000000000000 ] + - [ 0.63758641268967, 0.00204672337510 ] + - [ -0.15680189666704, -0.05605083225499 ] + - # atom 2 + - [ -0.00000000000000, 0.25641910107923 ] + - [ 0.00204672388211, -0.63758657063148 ] + - [ -0.05605084613980, 0.15680193550974 ] + - # 2 + frequency: 455.6935390459 + eigenvector: + - # atom 1 + - [ -0.63937496400730, 0.00000000000000 ] + - [ -0.19749755972821, -0.00255369428014 ] + - [ 0.21747846334257, 0.06993455562600 ] + - # atom 2 + - [ -0.00000000000000, 0.63937512239218 ] + - [ 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0.69567397559958 ] + - [ 0.04410322013996, -0.10824732557022 ] + - [ 0.04846173085309, 0.00514576886886 ] + - # 6 + frequency: 1205.6517783719 + eigenvector: + - # atom 1 + - [ -0.02300421752801, 0.00000000000000 ] + - [ 0.05464945063309, -0.25647522430769 ] + - [ -0.59269005310032, -0.28182144640324 ] + - # atom 2 + - [ 0.00000000000000, -0.02300421182944 ] + - [ 0.25647516077410, 0.05464943709543 ] + - [ 0.28182137659093, -0.59268990628019 ] + +- q-position: [ 0.8333333, 0.0000000, 0.3333333 ] + dynamical_matrix: + - [ 0.2595025578, 0.0000000000, -0.6238017211, 0.0000000000, -0.2086376031, 0.0000000000, -0.1232051776, 0.0000000000, -0.6962553758, 0.0000000000, 0.0070086815, 0.0000000000 ] + - [ -0.6494088765, -0.0341079519, -0.2142057256, -0.0302962343, -0.1672822334, 0.0481588273, -0.6570672521, -0.1806316009, 0.1166409934, 0.0333714278, 0.0367874077, 0.1398676155 ] + - [ -0.0396076016, 0.0905220047, 0.0264924329, 0.2517288686, -0.1284730016, -0.6400486187, 0.1376682333, -0.0387682671, -0.0193267319, 0.0116765276, 0.5001080698, 0.4784628716 ] + - [ -0.0671642292, -0.2506603157, 0.1614518258, 0.6025464168, 0.0539994053, 0.2015285241, -0.0318878346, -0.1190070187, -0.1802040846, -0.6725307993, 0.0018139796, 0.0067698639 ] + - [ 0.1351336838, 0.6361088295, 0.0261766160, 0.2147481647, 0.0898137164, 0.1491178632, 0.0044152079, -0.6814288737, -0.0020454127, 0.1213036639, -0.1255804137, 0.0717342832 ] + - [ 0.0976887801, 0.0148291920, 0.2362947570, -0.0907419842, -0.5849884487, 0.2897522702, 0.0730784039, 0.1229432905, -0.0162807798, -0.0156460759, -0.3327220279, 0.6069023786 ] + band: + - # 1 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ 0.25950255780328, 0.00000000000000 ] + - [ -0.64940887650105, -0.03410795193893 ] + - [ -0.03960760156851, 0.09052200472271 ] + - # atom 2 + - [ -0.06716422916875, -0.25066031571002 ] + - [ 0.13513368384941, 0.63610882954873 ] + - [ 0.09768878012482, 0.01482919195959 ] + - # 2 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ -0.62380172111822, 0.00000000000000 ] + - [ -0.21420572557735, -0.03029623426107 ] + - [ 0.02649243285232, 0.25172886855164 ] + - # atom 2 + - [ 0.16145182578433, 0.60254641680442 ] + - [ 0.02617661596376, 0.21474816469138 ] + - [ 0.23629475698515, -0.09074198419398 ] + - # 3 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ -0.20863760311794, 0.00000000000000 ] + - [ -0.16728223341369, 0.04815882734329 ] + - [ -0.12847300162961, -0.64004861874847 ] + - # atom 2 + - [ 0.05399940527621, 0.20152852407016 ] + - [ 0.08981371638201, 0.14911786323626 ] + - [ -0.58498844869531, 0.28975227024335 ] + - # 4 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ -0.12320517758712, 0.00000000000000 ] + - [ -0.65706725210540, -0.18063160085275 ] + - [ 0.13766823329258, -0.03876826705638 ] + - # atom 2 + - [ -0.03188783456586, -0.11900701874364 ] + - [ 0.00441520790968, -0.68142887366183 ] + - [ 0.07307840391755, 0.12294329045420 ] + - # 5 + 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-0.2173137964, -0.2259040311, -0.6429732827, 0.0720764338, 0.0806012709, -0.0660920226, -0.2639140064, 0.0295844025 ] + - [ 0.2194566579, 0.1069259595, 0.1554680883, 0.1976846741, -0.1995721079, -0.5807984304, -0.0964271446, 0.0000000000, -0.5868486647, 0.3804525450, -0.0395793647, 0.0000000000 ] + - [ 0.2580050279, 0.1489592723, -0.5385109394, -0.3109094358, -0.1357922478, -0.0783996908, 0.2325279079, 0.1342500502, 0.0000000000, 0.0000000000, -0.5665073796, -0.3270731881 ] + - [ 0.4455191576, 0.3913604462, 0.1944773579, 0.1107720698, 0.0752472850, 0.3042956586, -0.5928691593, -0.2590665075, 0.1028487154, -0.0169367278, -0.2433483308, -0.1063361134 ] + - [ -0.1365921197, -0.2023290131, -0.0357969923, -0.2489341007, -0.1175647503, 0.6027725078, -0.0835083210, -0.0482135516, -0.6984518246, 0.0360572211, -0.0342767206, -0.0197896739 ] + band: + - # 1 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ -0.29791841682434, 0.00000000000000 ] + - [ -0.58151088191961, -0.11616845984106 ] + - [ 0.21945665794064, 0.10692595952026 ] + - # atom 2 + - [ 0.25800502792497, 0.14895927232458 ] + - [ 0.44551915755383, 0.39136044621776 ] + - [ -0.13659211965249, -0.20232901305022 ] + - # 2 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ 0.62181860488733, 0.00000000000000 ] + - [ -0.22380827128134, 0.00130725192412 ] + - [ 0.15546808833932, 0.19768467414611 ] + - # atom 2 + - [ -0.53851093943217, -0.31090943584235 ] + - [ 0.19447735791139, 0.11077206979306 ] + - [ -0.03579699226580, -0.24893410072682 ] + - # 3 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ 0.15679931441988, 0.00000000000000 ] + - [ -0.21731379644916, -0.22590403114652 ] + - [ -0.19957210792783, -0.58079843042917 ] + - # atom 2 + - [ -0.13579224784674, -0.07839969084808 ] + - [ 0.07524728503036, 0.30429565857599 ] + - [ -0.11756475030435, 0.60277250781966 ] + - # 4 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ 0.26850021559248, -0.00000000000000 ] + - [ -0.64297328267212, 0.07207643377625 ] + - [ -0.09642714462763, 0.00000000000000 ] + - # atom 2 + - [ 0.23252790785617, 0.13425005019470 ] + - [ -0.59286915926012, -0.25906650751607 ] + - [ -0.08350832103181, -0.04821355162723 ] + - # 5 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.08060127094922, -0.06609202262670 ] + - [ -0.58684866466058, 0.38045254498147 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.10284871540434, -0.01693672784078 ] + - [ -0.69845182458552, 0.03605722108774 ] + - # 6 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ -0.65414665691808, 0.00000000000000 ] + - [ -0.26391400642637, 0.02958440252410 ] + - [ -0.03957936473063, 0.00000000000000 ] + - # atom 2 + - [ -0.56650737962583, -0.32707318812449 ] + - [ -0.24334833083067, -0.10633611344675 ] + - [ -0.03427672061560, -0.01978967387433 ] + +- q-position: [ 0.8333333, 0.0000000, 0.6666667 ] + dynamical_matrix: + - [ -0.1553579914, 0.0000000000, 0.5817602482, 0.0000000000, -0.3707003745, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.7071068805, 0.0000000000 ] + - [ 0.6892802970, 0.0195181350, 0.1415880459, 0.0035589589, -0.0666708410, -0.0025946492, 0.2864756286, 0.0745133285, -0.6421660080, -0.0015610080, -0.0000000000, -0.0000000000 ] + - [ -0.0193364467, -0.0012532001, 0.3760662391, 0.0083196208, 0.5982849636, 0.0135816407, -0.6415259587, 0.0287064943, -0.2830695646, 0.0865571689, 0.0000000000, -0.0000000000 ] + - [ 0.1549591585, 0.0111255670, -0.5802667614, -0.0416612790, 0.3697487177, 0.0265467635, 0.0000000000, -0.0000000000, 0.0000000000, 0.0000000000, 0.7052912093, 0.0506376305 ] + - [ -0.6861130446, -0.0688290819, -0.1409696973, -0.0136892898, 0.0663138753, 0.0073624508, 0.2804039525, 0.0948372084, -0.6404053009, -0.0475440576, 0.0000000000, 0.0000000000 ] + - [ 0.0191970617, 0.0026347133, -0.3745050186, -0.0352292890, -0.5957764401, -0.0563914286, -0.6419344241, -0.0173084391, -0.2885412816, 0.0660636173, 0.0000000000, 0.0000000000 ] + band: + - # 1 + frequency: 530.3005566346 + eigenvector: + - # atom 1 + - [ -0.15535799141775, 0.00000000000000 ] + - [ 0.68928029696654, 0.01951813496255 ] + - [ -0.01933644668458, -0.00125320010715 ] + - # atom 2 + - [ 0.15495915853795, 0.01112556702216 ] + - [ -0.68611304460952, -0.06882908187341 ] + - [ 0.01919706169188, 0.00263471330897 ] + - # 2 + frequency: 530.3005566346 + eigenvector: + - # atom 1 + - [ 0.58176024818733, 0.00000000000000 ] + - [ 0.14158804591647, 0.00355895889202 ] + - [ 0.37606623906046, 0.00831962078726 ] + - # atom 2 + - [ -0.58026676135077, -0.04166127904313 ] + - [ -0.14096969726956, -0.01368928981477 ] + - [ -0.37450501856853, -0.03522928903779 ] + - # 3 + frequency: 530.3005566346 + eigenvector: + - # atom 1 + - [ -0.37070037454609, 0.00000000000000 ] + - [ -0.06667084099412, -0.00259464921467 ] + - [ 0.59828496359177, 0.01358164072986 ] + - # atom 2 + - [ 0.36974871768845, 0.02654676353958 ] + - [ 0.06631387533859, 0.00736245080457 ] + - [ -0.59577644011240, -0.05639142859601 ] + - # 4 + frequency: 1174.7485398384 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.28647562863491, 0.07451332845857 ] + - [ -0.64152595871728, 0.02870649430345 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.28040395254249, 0.09483720839168 ] + - [ -0.64193442406127, -0.01730843912938 ] + - # 5 + frequency: 1174.7485398384 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.64216600795858, -0.00156100795934 ] + - [ -0.28306956464065, 0.08655716893414 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.64040530092097, -0.04754405759171 ] + - [ -0.28854128157095, 0.06606361726681 ] + - # 6 + frequency: 1174.7485398384 + eigenvector: + - # atom 1 + - [ 0.70710688049478, 0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ 0.70529120930997, 0.05063763054311 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + +- q-position: [ 0.8333333, 0.0000000, 0.8333333 ] + dynamical_matrix: + - [ -0.1163123553, 0.0000000000, 0.1398304852, 0.0000000000, -0.6833145426, 0.0000000000, -0.0151197582, 0.0000000000, 0.0413892130, 0.0000000000, 0.7057325508, 0.0000000000 ] + - [ 0.6036413748, 0.0000000000, -0.3268635360, 0.0000000000, -0.1696384749, 0.0000000000, -0.6552142877, 0.0000000000, 0.2642386610, 0.0000000000, -0.0295342928, 0.0000000000 ] + - [ 0.3494115330, 0.0000000000, 0.6112344533, 0.0000000000, 0.0656042409, 0.0000000000, -0.2654538327, 0.0000000000, -0.6545723569, 0.0000000000, 0.0327016756, 0.0000000000 ] + - [ 0.1163123802, 0.0000000000, -0.1398305152, 0.0000000000, 0.6833146892, 0.0000000000, -0.0151197549, 0.0000000000, 0.0413892041, 0.0000000000, 0.7057323994, 0.0000000000 ] + - [ -0.6036415043, 0.0000000000, 0.3268636062, 0.0000000000, 0.1696385113, 0.0000000000, -0.6552141472, 0.0000000000, 0.2642386043, 0.0000000000, -0.0295342865, 0.0000000000 ] + - [ -0.3494116079, 0.0000000000, -0.6112345845, 0.0000000000, -0.0656042549, 0.0000000000, -0.2654537758, 0.0000000000, -0.6545722164, 0.0000000000, 0.0327016686, 0.0000000000 ] + band: + - # 1 + frequency: 333.5908232625 + eigenvector: + - # atom 1 + - [ -0.11631235526713, 0.00000000000000 ] + - [ 0.60364137480156, 0.00000000000000 ] + - [ 0.34941153297328, 0.00000000000000 ] + - # atom 2 + - [ 0.11631238021966, 0.00000000000000 ] + - [ -0.60364150430095, 0.00000000000000 ] + - [ -0.34941160793265, 0.00000000000000 ] + - # 2 + frequency: 333.5908232625 + eigenvector: + - # atom 1 + - [ 0.13983048522845, 0.00000000000000 ] + - [ -0.32686353604369, 0.00000000000000 ] + - [ 0.61123445333246, 0.00000000000000 ] + - # atom 2 + - [ -0.13983051522634, 0.00000000000000 ] + - [ 0.32686360616583, 0.00000000000000 ] + - [ -0.61123458446079, 0.00000000000000 ] + - # 3 + frequency: 333.5908232625 + eigenvector: + - # atom 1 + - [ -0.68331454261404, 0.00000000000000 ] + - [ -0.16963847490337, 0.00000000000000 ] + - [ 0.06560424086500, 0.00000000000000 ] + - # atom 2 + - [ 0.68331468920573, 0.00000000000000 ] + - [ 0.16963851129596, 0.00000000000000 ] + - [ -0.06560425493910, 0.00000000000000 ] + - # 4 + frequency: 1244.9779013519 + eigenvector: + - # atom 1 + - [ -0.01511975817513, 0.00000000000000 ] + - [ -0.65521428773971, 0.00000000000000 ] + - [ -0.26545383274616, 0.00000000000000 ] + - # atom 2 + - [ -0.01511975493148, 0.00000000000000 ] + - [ -0.65521414717640, 0.00000000000000 ] + - [ -0.26545377579827, 0.00000000000000 ] + - # 5 + frequency: 1244.9779013519 + eigenvector: + - # atom 1 + - [ 0.04138921298911, 0.00000000000000 ] + - [ 0.26423866097698, 0.00000000000000 ] + - [ -0.65457235685476, 0.00000000000000 ] + - # atom 2 + - [ 0.04138920410987, 0.00000000000000 ] + - [ 0.26423860428978, 0.00000000000000 ] + - [ -0.65457221642916, 0.00000000000000 ] + - # 6 + frequency: 1244.9779013519 + eigenvector: + - # atom 1 + - [ 0.70573255077687, 0.00000000000000 ] + - [ -0.02953429281348, 0.00000000000000 ] + - [ 0.03270167560141, 0.00000000000000 ] + - # atom 2 + - [ 0.70573239937586, 0.00000000000000 ] + - [ -0.02953428647748, 0.00000000000000 ] + - [ 0.03270166858591, 0.00000000000000 ] + +- q-position: [ 0.8333333, 0.1666667, 0.0000000 ] + dynamical_matrix: + - [ 0.6669829952, 0.0000000000, -0.2278663489, 0.0000000000, 0.0566611616, 0.0000000000, -0.0867582349, 0.0000000000, 0.6989561699, 0.0000000000, -0.0627168647, 0.0000000000 ] + - [ -0.2306468089, 0.0005346926, -0.6038852516, 0.0031855920, 0.2864814548, 0.0065169572, -0.6042548692, 0.2343352440, -0.0548560575, 0.0431814823, 0.2245345995, 0.1570781860 ] + - [ 0.0414838444, -0.0146428991, 0.2752790060, -0.0872394803, 0.6187272238, -0.1784710530, -0.0783153119, 0.2574934775, -0.0658420130, 0.0474489021, -0.6254487247, 0.1726014733 ] + - [ 0.0000000000, -0.6669831605, -0.0000000000, 0.2278664053, -0.0000000000, -0.0566611757, 0.0000000000, -0.0867582135, 0.0000000000, 0.6989559967, 0.0000000000, -0.0627168491 ] + - [ 0.0005346927, 0.2306468660, 0.0031855928, 0.6038854012, 0.0065169588, -0.2864815258, -0.2343351859, -0.6042547195, -0.0431814716, -0.0548560439, -0.1570781471, 0.2245345439 ] + - [ -0.0146429027, -0.0414838547, -0.0872395019, -0.2752790742, -0.1784710972, -0.6187273771, -0.2574934137, -0.0783152925, -0.0474488903, -0.0658419967, -0.1726014306, -0.6254485698 ] + band: + - # 1 + frequency: 455.6935390459 + eigenvector: + - # atom 1 + - [ 0.66698299524403, 0.00000000000000 ] + - [ -0.23064680890758, 0.00053469257448 ] + - [ 0.04148384441769, -0.01464289906730 ] + - # atom 2 + - [ 0.00000000000000, -0.66698316046793 ] + - [ 0.00053469270693, 0.23064686604301 ] + - [ -0.01464290269462, -0.04148385469400 ] + - # 2 + frequency: 455.6935390459 + eigenvector: + - # atom 1 + - [ -0.22786634889576, 0.00000000000000 ] + - [ -0.60388525159345, 0.00318559201355 ] + - [ 0.27527900604347, -0.08723948031101 ] + - # atom 2 + - [ -0.00000000000000, 0.22786640534242 ] + - [ 0.00318559280267, 0.60388540118688 ] + - [ -0.08723950192183, -0.27527907423512 ] + - # 3 + frequency: 455.6935390459 + eigenvector: + - # atom 1 + - [ 0.05666116162840, 0.00000000000000 ] + - [ 0.28648145483697, 0.00651695721943 ] + - [ 0.61872722378603, -0.17847105298314 ] + - # atom 2 + - [ -0.00000000000000, -0.05666117566441 ] + - [ 0.00651695883380, -0.28648152580366 ] + - [ -0.17847109719369, -0.61872737705609 ] + - # 4 + frequency: 1205.6517783719 + eigenvector: + - # atom 1 + - [ -0.08675823494429, 0.00000000000000 ] + - [ -0.60425486917334, 0.23433524398604 ] + - [ -0.07831531186219, 0.25749347751491 ] + - # atom 2 + - [ 0.00000000000000, -0.08675821345269 ] + - [ -0.23433518593693, -0.60425471948839 ] + - [ -0.25749341372908, -0.07831529246206 ] + - # 5 + frequency: 1205.6517783719 + eigenvector: + - # atom 1 + - [ 0.69895616987993, 0.00000000000000 ] + - [ -0.05485605745323, 0.04318148231955 ] + - [ -0.06584201304879, 0.04744890208393 ] + - # atom 2 + - [ 0.00000000000000, 0.69895599673574 ] + - [ -0.04318147162270, -0.05485604386438 ] + - [ -0.04744889032998, -0.06584199673852 ] + - # 6 + frequency: 1205.6517783719 + eigenvector: + - # atom 1 + - [ -0.06271686467980, 0.00000000000000 ] + - [ 0.22453459951553, 0.15707818604510 ] + - [ -0.62544872470521, 0.17260147333576 ] + - # atom 2 + - [ 0.00000000000000, -0.06271684914369 ] + - [ -0.15707814713397, 0.22453454389422 ] + - [ -0.17260143057923, -0.62544856977016 ] + +- q-position: [ 0.8333333, 0.1666667, 0.1666667 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071066819, 0.0000000000, -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071068805, 0.0000000000 ] + - [ -0.6710996487, 0.1675387482, -0.0217073767, 0.1452056428, 0.0000000000, 0.0000000000, 0.6996750861, 0.0592259533, 0.0717737704, -0.0423760160, 0.0000000000, 0.0000000000 ] + - [ -0.0922603949, 0.1142099314, -0.3305640520, -0.6075947483, 0.0000000000, 0.0000000000, 0.0743741584, 0.0376255952, -0.6943520808, 0.1045376843, -0.0000000000, 0.0000000000 ] + - [ 0.0000000000, -0.0000000000, -0.0000000000, 0.0000000000, -0.0506376448, 0.7052914074, -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0506376305, -0.7052912093 ] + - [ 0.1190495523, 0.6813746719, 0.1432783544, 0.0320501823, -0.0000000000, 0.0000000000, -0.1091792979, 0.6936371844, 0.0371273122, 0.0746241224, 0.0000000000, -0.0000000000 ] + - [ 0.1073097400, 0.1002023988, -0.6297074425, 0.2862040816, -0.0000000000, 0.0000000000, -0.0428550952, 0.0714887247, -0.0545450295, -0.7000553566, 0.0000000000, -0.0000000000 ] + band: + - # 1 + frequency: 530.3005566358 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.67109964869903, 0.16753874823962 ] + - [ -0.09226039494708, 0.11420993142231 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.11904955233178, 0.68137467190370 ] + - [ 0.10730973997699, 0.10020239880787 ] + - # 2 + frequency: 530.3005566358 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.02170737673551, 0.14520564281922 ] + - [ -0.33056405204733, -0.60759474828188 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.14327835438875, 0.03205018228394 ] + - [ -0.62970744246427, 0.28620408160503 ] + - # 3 + frequency: 530.3005566358 + eigenvector: + - # atom 1 + - [ -0.70710668187830, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.05063764476731, 0.70529140741645 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # 4 + frequency: 1174.7485398379 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.69967508605830, 0.05922595327716 ] + - [ 0.07437415839777, 0.03762559518999 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.10917929785092, 0.69363718436203 ] + - [ -0.04285509521038, 0.07148872472316 ] + - # 5 + frequency: 1174.7485398379 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.07177377041849, -0.04237601598418 ] + - [ -0.69435208082916, 0.10453768430808 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.03712731217048, 0.07462412236690 ] + - [ -0.05454502948790, -0.70005535664480 ] + - # 6 + frequency: 1174.7485398379 + eigenvector: + - # atom 1 + - [ -0.70710688049478, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.05063763054390, -0.70529120930992 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + +- q-position: [ 0.8333333, 0.1666667, 0.3333333 ] + dynamical_matrix: + - [ 0.4559292803, 0.0000000000, -0.3597363686, 0.0000000000, 0.4033832197, 0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, 0.7071069329, 0.0000000000 ] + - [ -0.5399640997, 0.0018558259, -0.2887597576, 0.0192058530, 0.3527862583, 0.0150301702, 0.6909737063, -0.0361556076, -0.1412129450, -0.0361556076, -0.0000000000, -0.0000000000 ] + - [ 0.0052411136, -0.0231545797, 0.4789760195, -0.2396256266, 0.4212260413, -0.1875268930, 0.1352920150, -0.0542622749, 0.6897880082, -0.0542622749, 0.0000000000, 0.0000000000 ] + - [ 0.0000000000, -0.4559294759, -0.0000000000, 0.3597365230, 0.0000000000, -0.4033833928, -0.0000000000, 0.0000000000, -0.0000000000, -0.0000000000, -0.0000000000, 0.7071066295 ] + - [ 0.0018558267, 0.5399643313, 0.0192058613, 0.2887598815, 0.0150301766, -0.3527864097, 0.0361555921, 0.6909734098, 0.0361555921, -0.1412128844, -0.0000000000, 0.0000000000 ] + - [ -0.0231545896, -0.0052411159, -0.2396257294, -0.4789762250, -0.1875269735, -0.4212262220, 0.0542622516, 0.1352919570, 0.0542622516, 0.6897877122, -0.0000000000, 0.0000000000 ] + band: + - # 1 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ 0.45592928028427, 0.00000000000000 ] + - [ -0.53996409966382, 0.00185582594442 ] + - [ 0.00524111361128, -0.02315457971059 ] + - # atom 2 + - [ 0.00000000000072, -0.45592947590561 ] + - [ 0.00185582673983, 0.53996433134120 ] + - [ -0.02315458964530, -0.00524111586007 ] + - # 2 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ -0.35973636863203, 0.00000000000000 ] + - [ -0.28875975756904, 0.01920585302929 ] + - [ 0.47897601948672, -0.23962562660925 ] + - # atom 2 + - [ -0.00000000000057, 0.35973652298077 ] + - [ 0.01920586126931, 0.28875988146454 ] + - [ -0.23962572942244, -0.47897622499689 ] + - # 3 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ 0.40338321969636, 0.00000000000000 ] + - [ 0.35278625831595, 0.01503017017572 ] + - [ 0.42122604128947, -0.18752689301700 ] + - # atom 2 + - [ 0.00000000000063, -0.40338339277225 ] + - [ 0.01503017662513, -0.35278640968265 ] + - [ -0.18752697347676, -0.42122622202131 ] + - # 4 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.69097370627449, -0.03615560759576 ] + - [ 0.13529201502646, -0.05426227489763 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.03615559208173, 0.69097340980500 ] + - [ 0.05426225161562, 0.13529195697808 ] + - # 5 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.14121294503840, -0.03615560759506 ] + - [ 0.68978800819256, -0.05426227489763 ] + - # atom 2 + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.03615559208234, -0.14121288444944 ] + - [ 0.05426225161475, 0.68978771223184 ] + - # 6 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ 0.70710693288237, 0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.00000000000111, 0.70710662949069 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + +- q-position: [ 0.8333333, 0.1666667, 0.5000000 ] + dynamical_matrix: + - [ 0.0614392691, 0.0000000000, 0.4724955207, 0.0000000000, -0.5224680158, 0.0000000000, -0.0117916520, 0.0000000000, 0.1527402451, 0.0000000000, 0.6903127886, 0.0000000000 ] + - [ 0.2150615255, -0.1062041544, 0.4800099279, 0.0289016566, 0.4593884344, 0.0136482951, -0.6961685784, 0.0174057336, 0.1001112741, 0.0607674657, -0.0340425363, -0.0131482357 ] + - [ 0.1119517200, -0.6528099837, -0.1180789251, 0.1776517439, -0.0936201449, 0.0838931450, 0.0470440741, -0.1126700249, 0.5551797658, -0.3933589514, -0.1220368035, 0.0851109495 ] + - [ -0.0434441561, -0.0434441561, -0.3341050351, -0.3341050351, 0.3694409515, 0.3694409515, -0.0083379509, -0.0083379509, 0.1080035828, 0.1080035828, 0.4881244912, 0.4881244912 ] + - [ -0.2271693097, -0.0769738425, -0.3189819548, -0.3598550999, -0.3151861094, -0.3344877277, -0.5045728599, -0.4799574537, 0.0278202530, 0.1137583633, -0.0147744907, -0.0333688901 ] + - [ -0.5407685886, 0.3824448302, 0.2091133168, -0.0421243755, 0.1255209443, 0.0068780327, 0.1129348385, -0.0464045204, 0.6707176607, 0.1144245102, -0.1464754720, -0.0261105023 ] + band: + - # 1 + frequency: 789.2843623074 + eigenvector: + - # atom 1 + - [ 0.06143926906416, 0.00000000000000 ] + - [ 0.21506152550116, -0.10620415444700 ] + - [ 0.11195171996780, -0.65280998373418 ] + - # atom 2 + - [ -0.04344415607213, -0.04344415607213 ] + - [ -0.22716930967575, -0.07697384245799 ] + - [ -0.54076858855407, 0.38244483018560 ] + - # 2 + frequency: 789.2843623074 + eigenvector: + - # atom 1 + - [ 0.47249552071773, 0.00000000000000 ] + - [ 0.48000992793961, 0.02890165655786 ] + - [ -0.11807892507139, 0.17765174388643 ] + - # atom 2 + - [ -0.33410503507144, -0.33410503507144 ] + - [ -0.31898195479626, -0.35985509985050 ] + - [ 0.20911331682841, -0.04212437546343 ] + - # 3 + frequency: 789.2843623074 + eigenvector: + - # atom 1 + - [ -0.52246801580685, 0.00000000000000 ] + - [ 0.45938843435510, 0.01364829506951 ] + - [ -0.09362014489358, 0.08389314497640 ] + - # atom 2 + - [ 0.36944095148181, 0.36944095148181 ] + - [ -0.31518610936786, -0.33448772770251 ] + - [ 0.12552094429925, 0.00687803271348 ] + - # 4 + frequency: 1018.9617302119 + eigenvector: + - # atom 1 + - [ -0.01179165204855, 0.00000000000000 ] + - [ -0.69616857839967, 0.01740573360742 ] + - [ 0.04704407405092, -0.11267002486300 ] + - # atom 2 + - [ -0.00833795092853, -0.00833795092853 ] + - [ -0.50457285992486, -0.47995745368726 ] + - [ 0.11293483846503, -0.04640452035528 ] + - # 5 + frequency: 1018.9617302119 + eigenvector: + - # atom 1 + - [ 0.15274024509024, 0.00000000000000 ] + - [ 0.10011127406195, 0.06076746570489 ] + - [ 0.55517976582089, -0.39335895140155 ] + - # atom 2 + - [ 0.10800358279999, 0.10800358279999 ] + - [ 0.02782025301222, 0.11375836329778 ] + - [ 0.67071766071875, 0.11442451017789 ] + - # 6 + frequency: 1018.9617302119 + eigenvector: + - # atom 1 + - [ 0.69031278855975, 0.00000000000000 ] + - [ -0.03404253632498, -0.01314823570032 ] + - [ -0.12203680352530, 0.08511094954304 ] + - # atom 2 + - [ 0.48812449117820, 0.48812449117820 ] + - [ -0.01477449068011, -0.03336889011026 ] + - [ -0.14647547204820, -0.02611050234781 ] + +- q-position: [ 0.8333333, 0.1666667, 0.6666667 ] + dynamical_matrix: + - [ -0.3508574911, 0.0000000000, 0.6139208470, 0.0000000000, 0.0000000000, 0.0000000000, 0.0630561934, 0.0000000000, 0.7034056250, 0.0000000000, -0.0352797065, 0.0000000000 ] + - [ 0.5927962337, -0.0000000000, 0.3387847151, -0.0000000000, -0.1838948819, 0.0000000000, 0.4626858411, -0.0000000000, -0.0146681456, 0.0000000000, 0.5345155493, -0.0000000000 ] + - [ -0.1596603638, -0.0000000000, -0.0912463470, -0.0000000000, -0.6827755545, -0.0000000000, -0.5309858223, -0.0000000000, 0.0707501712, 0.0000000000, 0.4615719709, 0.0000000000 ] + - [ 0.3508576416, -0.0000000000, -0.6139211104, 0.0000000000, -0.0000000000, 0.0000000000, 0.0630561663, -0.0000000000, 0.7034053232, -0.0000000000, -0.0352796914, 0.0000000000 ] + - [ -0.5927964880, 0.0000000000, -0.3387848605, 0.0000000000, 0.1838949608, -0.0000000000, 0.4626856426, -0.0000000000, -0.0146681393, 0.0000000000, 0.5345153200, -0.0000000000 ] + - [ 0.1596604323, 0.0000000000, 0.0912463862, 0.0000000000, 0.6827758475, 0.0000000000, -0.5309855945, 0.0000000000, 0.0707501408, -0.0000000000, 0.4615717729, -0.0000000000 ] + band: + - # 1 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ -0.35085749108399, 0.00000000000000 ] + - [ 0.59279623367913, -0.00000000000072 ] + - [ -0.15966036375938, -0.00000000000040 ] + - # atom 2 + - [ 0.35085764162316, -0.00000000000055 ] + - [ -0.59279648802470, 0.00000000000165 ] + - [ 0.15966043226337, 0.00000000000015 ] + - # 2 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ 0.61392084703155, 0.00000000000000 ] + - [ 0.33878471512796, -0.00000000000041 ] + - [ -0.09124634702508, -0.00000000000023 ] + - # atom 2 + - [ -0.61392111044087, 0.00000000000096 ] + - [ -0.33878486048717, 0.00000000000094 ] + - [ 0.09124638617530, 0.00000000000008 ] + - # 3 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.18389488193312, 0.00000000000034 ] + - [ -0.68277555453347, -0.00000000000129 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.18389496083519, -0.00000000000062 ] + - [ 0.68277584748564, 0.00000000000021 ] + - # 4 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ 0.06305619336466, 0.00000000000000 ] + - [ 0.46268584108958, -0.00000000000071 ] + - [ -0.53098582228144, -0.00000000000001 ] + - # atom 2 + - [ 0.06305616630974, -0.00000000000010 ] + - [ 0.46268564256935, -0.00000000000143 ] + - [ -0.53098559445638, 0.00000000000082 ] + - # 5 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ 0.70340562502393, 0.00000000000000 ] + - [ -0.01466814562654, 0.00000000000002 ] + - [ 0.07075017115795, 0.00000000000000 ] + - # atom 2 + - [ 0.70340532322034, -0.00000000000111 ] + - [ -0.01466813933302, 0.00000000000005 ] + - [ 0.07075014080185, -0.00000000000011 ] + - # 6 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ -0.03527970653732, 0.00000000000000 ] + - [ 0.53451554934297, -0.00000000000077 ] + - [ 0.46157197092927, 0.00000000000005 ] + - # atom 2 + - [ -0.03527969140019, 0.00000000000006 ] + - [ 0.53451532000345, -0.00000000000161 ] + - [ 0.46157177288696, -0.00000000000067 ] + +- q-position: [ 0.8333333, 0.1666667, 0.8333333 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, -0.7071066819, 0.0000000000, -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071068805, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.1431675757, -0.0770351040, 0.0000000000, 0.0000000000, 0.6613382715, 0.1902634704, -0.3925495740, 0.0423545398, 0.0000000000, 0.0000000000, -0.5830425536, 0.0645944741 ] + - [ 0.6701985081, 0.1562128589, 0.0000000000, 0.0000000000, 0.1625577637, 0.0025170308, 0.5866058794, 0.0021465453, -0.0000000000, 0.0000000000, -0.3948277790, -0.0003161944 ] + - [ -0.0000000000, -0.0000000000, 0.7052914074, -0.0506376448, 0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, -0.7052912093, 0.0506376305, -0.0000000000, 0.0000000000 ] + - [ 0.1483167107, 0.0665847591, 0.0000000000, -0.0000000000, -0.6732657271, -0.1424149721, -0.3885084954, 0.0703572066, -0.0000000000, 0.0000000000, -0.5769196819, 0.1061816965 ] + - [ -0.6796647700, -0.1078172715, 0.0000000000, -0.0000000000, -0.1623206984, 0.0091305913, 0.5852533435, -0.0398672294, -0.0000000000, 0.0000000000, -0.3938366049, 0.0279591878 ] + band: + - # 1 + frequency: 530.3005566358 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.14316757568237, -0.07703510398237 ] + - [ 0.67019850813871, 0.15621285886013 ] + - # atom 2 + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.14831671071317, 0.06658475909679 ] + - [ -0.67966477000611, -0.10781727150532 ] + - # 2 + frequency: 530.3005566358 + eigenvector: + - # atom 1 + - [ -0.70710668187830, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.70529140741645, -0.05063764476731 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 3 + frequency: 530.3005566358 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.66133827154162, 0.19026347042704 ] + - [ 0.16255776366682, 0.00251703078721 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.67326572714182, -0.14241497210092 ] + - [ -0.16232069838320, 0.00913059128102 ] + - # 4 + frequency: 1174.7485398379 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.39254957399729, 0.04235453978116 ] + - [ 0.58660587936083, 0.00214654532621 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.38850849539057, 0.07035720660143 ] + - [ 0.58525334348650, -0.03986722944242 ] + - # 5 + frequency: 1174.7485398379 + eigenvector: + - # atom 1 + - [ -0.70710688049478, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.70529120930992, 0.05063763054390 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 1174.7485398379 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.58304255357341, 0.06459447406807 ] + - [ -0.39482777904632, -0.00031619436786 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.57691968191633, 0.10618169645994 ] + - [ -0.39383660485872, 0.02795918784145 ] + +- q-position: [ 0.8333333, 0.3333333, 0.0000000 ] + dynamical_matrix: + - [ 0.2595025578, 0.0000000000, -0.6238017211, 0.0000000000, -0.2086376031, 0.0000000000, -0.1232051776, 0.0000000000, -0.6962553758, 0.0000000000, 0.0070086815, 0.0000000000 ] + - [ -0.6494088765, -0.0341079519, -0.2142057256, -0.0302962343, -0.1672822334, 0.0481588273, -0.6570672521, -0.1806316009, 0.1166409934, 0.0333714278, 0.0367874077, 0.1398676155 ] + - [ -0.0396076016, 0.0905220047, 0.0264924329, 0.2517288686, -0.1284730016, -0.6400486187, 0.1376682333, -0.0387682671, -0.0193267319, 0.0116765276, 0.5001080698, 0.4784628716 ] + - [ -0.0671642292, -0.2506603157, 0.1614518258, 0.6025464168, 0.0539994053, 0.2015285241, -0.0318878346, -0.1190070187, -0.1802040846, -0.6725307993, 0.0018139796, 0.0067698639 ] + - [ 0.1351336838, 0.6361088295, 0.0261766160, 0.2147481647, 0.0898137164, 0.1491178632, 0.0044152079, -0.6814288737, -0.0020454127, 0.1213036639, -0.1255804137, 0.0717342832 ] + - [ 0.0976887801, 0.0148291920, 0.2362947570, -0.0907419842, -0.5849884487, 0.2897522702, 0.0730784039, 0.1229432905, -0.0162807798, -0.0156460759, -0.3327220279, 0.6069023786 ] + band: + - # 1 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ 0.25950255780328, 0.00000000000000 ] + - [ -0.64940887650105, -0.03410795193893 ] + - [ -0.03960760156851, 0.09052200472271 ] + - # atom 2 + - [ -0.06716422916875, -0.25066031571002 ] + - [ 0.13513368384941, 0.63610882954873 ] + - [ 0.09768878012482, 0.01482919195959 ] + - # 2 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ -0.62380172111822, 0.00000000000000 ] + - [ -0.21420572557735, -0.03029623426107 ] + - [ 0.02649243285232, 0.25172886855164 ] + - # atom 2 + - [ 0.16145182578433, 0.60254641680442 ] + - [ 0.02617661596376, 0.21474816469138 ] + - [ 0.23629475698515, -0.09074198419398 ] + - # 3 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ -0.20863760311794, 0.00000000000000 ] + - [ -0.16728223341369, 0.04815882734329 ] + - [ -0.12847300162961, -0.64004861874847 ] + - # atom 2 + - [ 0.05399940527621, 0.20152852407016 ] + - [ 0.08981371638201, 0.14911786323626 ] + - [ -0.58498844869531, 0.28975227024335 ] + - # 4 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ -0.12320517758712, 0.00000000000000 ] + - [ -0.65706725210540, -0.18063160085275 ] + - [ 0.13766823329258, -0.03876826705638 ] + - # atom 2 + - [ -0.03188783456586, -0.11900701874364 ] + - [ 0.00441520790968, -0.68142887366183 ] + - [ 0.07307840391755, 0.12294329045420 ] + - # 5 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ -0.69625537584173, 0.00000000000000 ] + - [ 0.11664099340968, 0.03337142782925 ] + - [ -0.01932673188224, 0.01167652756518 ] + - # atom 2 + - [ -0.18020408456237, -0.67253079932103 ] + - [ -0.00204541270641, 0.12130366394919 ] + - [ -0.01628077977771, -0.01564607593457 ] + - # 6 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ 0.00700868146761, 0.00000000000000 ] + - [ 0.03678740771354, 0.13986761550654 ] + - [ 0.50010806977813, 0.47846287158128 ] + - # atom 2 + - [ 0.00181397957083, 0.00676986392227 ] + - [ -0.12558041368024, 0.07173428322393 ] + - [ -0.33272202788137, 0.60690237856236 ] + +- q-position: [ 0.8333333, 0.3333333, 0.1666667 ] + dynamical_matrix: + - [ 0.4224069257, 0.0000000000, -0.5587384007, 0.0000000000, 0.0968688507, 0.0000000000, 0.0000000000, 0.0000000000, 0.7071069329, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.5641627174, 0.0004351438, -0.4018504181, 0.0008254599, 0.1422230060, 0.0028637524, 0.6565855655, -0.0012746750, -0.0000000000, -0.0000000000, 0.2624067908, -0.0060548370 ] + - [ 0.0571221305, -0.0054291578, 0.1619279948, -0.0102990143, 0.6849116595, -0.0357301742, -0.2624696654, -0.0019130300, 0.0000000000, -0.0000000000, 0.6565239176, -0.0090870892 ] + - [ 0.0000000000, -0.4224071069, -0.0000000000, 0.5587386404, 0.0000000000, -0.0968688923, -0.0000000000, -0.0000000000, -0.0000000000, 0.7071066295, -0.0000000000, -0.0000000000 ] + - [ 0.0004351440, 0.5641629595, 0.0008254603, 0.4018505905, 0.0028637537, -0.1422230670, 0.0012746744, 0.6565852838, -0.0000000000, 0.0000000000, 0.0060548344, 0.2624066782 ] + - [ -0.0054291602, -0.0571221551, -0.0102990187, -0.1619280643, -0.0357301895, -0.6849119534, 0.0019130292, -0.2624695528, -0.0000000000, 0.0000000000, 0.0090870853, 0.6565236359 ] + band: + - # 1 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ 0.42240692567313, 0.00000000000000 ] + - [ -0.56416271740523, 0.00043514380599 ] + - [ 0.05712213054672, -0.00542915782444 ] + - # atom 2 + - [ 0.00000000000066, -0.42240710691134 ] + - [ 0.00043514399181, 0.56416295946529 ] + - [ -0.00542916015379, -0.05712215505559 ] + - # 2 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ -0.55873840066327, 0.00000000000000 ] + - [ -0.40185041807694, 0.00082545993762 ] + - [ 0.16192799481817, -0.01029901429230 ] + - # atom 2 + - [ -0.00000000000088, 0.55873864039597 ] + - [ 0.00082546029116, 0.40185059049516 ] + - [ -0.01029901871094, -0.16192806429513 ] + - # 3 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ 0.09686885070712, 0.00000000000000 ] + - [ 0.14222300601071, 0.00286375244486 ] + - [ 0.68491165953617, -0.03573017418090 ] + - # atom 2 + - [ 0.00000000000015, -0.09686889226974 ] + - [ 0.00286375367381, -0.14222306703301 ] + - [ -0.03573018951024, -0.68491195340491 ] + - # 4 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.65658556548869, -0.00127467496023 ] + - [ -0.26246966537499, -0.00191303002957 ] + - # atom 2 + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.00127467441229, 0.65658528377374 ] + - [ 0.00191302920918, -0.26246955275962 ] + - # 5 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ 0.70710693288237, 0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ -0.00000000000111, 0.70710662949069 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.26240679083134, -0.00605483703768 ] + - [ 0.65652391762523, -0.00908708921354 ] + - # atom 2 + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.00605483443938, 0.26240667824295 ] + - [ 0.00908708531360, 0.65652363593675 ] + +- q-position: [ 0.8333333, 0.3333333, 0.3333333 ] + dynamical_matrix: + - [ -0.0279875524, 0.0000000000, 0.7063498694, 0.0000000000, -0.0169170724, 0.0000000000, -0.0000000000, 0.0000000000, 0.7071070439, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.5797780442, 0.0570938452, -0.0133811492, 0.0024050164, 0.4004709121, 0.0059623807, -0.5886723597, 0.2140105757, -0.0000000000, 0.0000000000, 0.3053142334, 0.1201994876 ] + - [ -0.3808426972, -0.1215437272, -0.0278157779, -0.0105325054, -0.5313458464, -0.2386891936, -0.1840931379, 0.2716144593, 0.0000000000, 0.0000000000, -0.6066780528, 0.1558121109 ] + - [ -0.0072437170, 0.0270339197, 0.1828169346, -0.6822820883, -0.0043784638, 0.0163406492, 0.0000000000, 0.0000000000, -0.1830126339, 0.6830124481, 0.0000000000, 0.0000000000 ] + - [ -0.0949092507, 0.5747999881, -0.0011402297, 0.0135476717, 0.1094087979, -0.3852823053, -0.0543586837, -0.6240033846, -0.0000000000, 0.0000000000, -0.1951247827, 0.2638007906 ] + - [ -0.2159717288, 0.3364082156, -0.0173728849, 0.0241419832, -0.3680787547, 0.4514637021, -0.2147124513, -0.2481191270, -0.0000000000, 0.0000000000, 0.0065168874, -0.6263326757 ] + band: + - # 1 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ -0.02798755236059, 0.00000000000000 ] + - [ -0.57977804422640, 0.05709384523194 ] + - [ -0.38084269717432, -0.12154372716886 ] + - # atom 2 + - [ -0.00724371695994, 0.02703391973009 ] + - [ -0.09490925067894, 0.57479998810296 ] + - [ -0.21597172881330, 0.33640821555339 ] + - # 2 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ 0.70634986939796, 0.00000000000000 ] + - [ -0.01338114917951, 0.00240501638422 ] + - [ -0.02781577785568, -0.01053250536176 ] + - # atom 2 + - [ 0.18281693456746, -0.68228208828832 ] + - [ -0.00114022966222, 0.01354767168995 ] + - [ -0.01737288491859, 0.02414198317007 ] + - # 3 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ -0.01691707235156, 0.00000000000000 ] + - [ 0.40047091211628, 0.00596238071818 ] + - [ -0.53134584639991, -0.23868919364760 ] + - # atom 2 + - [ -0.00437846376585, 0.01634064923320 ] + - [ 0.10940879789497, -0.38528230533087 ] + - [ -0.36807875472437, 0.45146370206004 ] + - # 4 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.58867235974827, 0.21401057566965 ] + - [ -0.18409313793853, 0.27161445931925 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.05435868371275, -0.62400338460880 ] + - [ -0.21471245131405, -0.24811912698359 ] + - # 5 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ 0.70710704393140, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.18301263388918, 0.68301244809999 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.30531423342643, 0.12019948758033 ] + - [ -0.60667805276895, 0.15581211094949 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.19512478270436, 0.26380079055788 ] + - [ 0.00651688744486, -0.62633267572133 ] + +- q-position: [ 0.8333333, 0.3333333, 0.5000000 ] + dynamical_matrix: + - [ 0.0000000004, 0.0000000000, -0.0000000001, 0.0000000000, -0.0000000000, 0.0000000000, -0.0000000001, 0.0000000000, -0.0000000000, 0.0000000000, 1.0000000000, 0.0000000000 ] + - [ -0.0000000001, -0.0000000001, 0.0000000000, 0.0000000001, -0.0000000003, 0.0000000000, 0.9266275213, -0.0396456347, -0.3444234384, 0.1454721815, 0.0000000001, 0.0000000000 ] + - [ 0.0000000000, 0.0000000001, -0.0000000004, -0.0000000001, -0.0000000002, -0.0000000000, 0.3700366023, 0.0535030228, 0.9064596459, -0.1963192549, 0.0000000001, 0.0000000000 ] + - [ 0.7887484955, 0.5915613716, -0.1197967119, 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0.00000000007557 ] + - [ -0.00000000036007, -0.00000000010123 ] + - # atom 2 + - [ -0.11979671188912, -0.08984753391669 ] + - [ 0.00739645716596, 0.05140491852737 ] + - [ -0.75579240162468, -0.63533994120363 ] + - # 3 + frequency: 911.3869934275 + eigenvector: + - # atom 1 + - [ -0.00000000002772, 0.00000000000000 ] + - [ -0.00000000025418, 0.00000000003328 ] + - [ -0.00000000016558, -0.00000000004232 ] + - # atom 2 + - [ -0.05936799411048, -0.04452599558234 ] + - [ -0.78286723997373, -0.61611142165110 ] + - [ -0.04368460358321, 0.01049443135408 ] + - # 4 + frequency: 911.3871627529 + eigenvector: + - # atom 1 + - [ -0.00000000009665, 0.00000000000000 ] + - [ 0.92662752126000, -0.03964563465702 ] + - [ 0.37003660230571, 0.05350302281395 ] + - # atom 2 + - [ 0.00000000007828, -0.00000000001129 ] + - [ -0.00000000023585, -0.00000000019004 ] + - [ -0.00000000009362, -0.00000000012272 ] + - # 5 + frequency: 911.3871627529 + eigenvector: + - # atom 1 + - [ -0.00000000002634, 0.00000000000000 ] + - [ -0.34442343836735, 0.14547218153101 ] + - [ 0.90645964589922, -0.19631925493968 ] + - # atom 2 + - [ -0.00000000016284, 0.00000000008323 ] + - [ -0.00000000004757, 0.00000000001258 ] + - [ -0.00000000033301, -0.00000000005709 ] + - # 6 + frequency: 911.3871627529 + eigenvector: + - # atom 1 + - [ 1.00000000000000, 0.00000000000000 ] + - [ 0.00000000008049, 0.00000000000000 ] + - [ 0.00000000005964, 0.00000000000000 ] + - # atom 2 + - [ -0.00000000029879, -0.00000000022409 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + +- q-position: [ 0.8333333, 0.3333333, 0.6666667 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, 0.2531947540, 0.0000000000, -0.6602212091, 0.0000000000, 0.0025372170, 0.0000000000, 0.6944628537, 0.0000000000, 0.1330987561, 0.0000000000 ] + - [ -0.2397386016, -0.0231414491, -0.6207372713, 0.0022236113, -0.2380526687, 0.0008527547, 0.4920844361, -0.4865540998, 0.0248404262, 0.0081814676, 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0.00000000000000 ] + - [ 0.18588440465858, -0.15315742911734 ] + - [ -0.54433748344389, 0.38168948859808 ] + - # 2 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ 0.25319475404434, 0.00000000000000 ] + - [ -0.62073727128547, 0.00222361131120 ] + - [ -0.22426657962304, -0.01663856367076 ] + - # atom 2 + - [ -0.17903586059720, 0.17903586059664 ] + - [ 0.43735552824774, -0.44050019185708 ] + - [ 0.17034578703923, -0.14681528715034 ] + - # 3 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ -0.66022120910119, 0.00000000000000 ] + - [ -0.23805266865516, 0.00085275466960 ] + - [ -0.08600620623097, -0.00638088716054 ] + - # atom 2 + - [ 0.46684724097900, -0.46684724097753 ] + - [ 0.16772579232250, -0.16893177043733 ] + - [ 0.06532758877983, -0.05630364491105 ] + - # 4 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ 0.00253721698974, 0.00000000000000 ] + - [ 0.49208443613336, -0.48655409978138 ] + - [ 0.07482295314986, -0.12455310309471 ] + - # atom 2 + 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0.0000000000, -0.6572809805, 0.0000000000, 0.0823036418, 0.0000000000 ] + - [ -0.5263537334, 0.2746270038, -0.0956759386, 0.0529177606, 0.2776084606, -0.2418902843, -0.4855415841, -0.0220118965, -0.1203192711, -0.0051926673, 0.4986495414, 0.0246982828 ] + - [ 0.3547157124, -0.0916216343, 0.0422150604, -0.0064546008, 0.5334348969, -0.2817897488, 0.4499986936, -0.0076288357, 0.2312250127, -0.0036372954, 0.4938902256, -0.0061155425 ] + - [ -0.0999266951, 0.0576927043, 0.6038763873, -0.3486481948, 0.0186581169, -0.0107722688, 0.2142568293, -0.1237012381, -0.5692217823, 0.3286403493, 0.0712770141, -0.0411518033 ] + - [ 0.3185223393, -0.5010110435, 0.0563989373, -0.0936661345, -0.1194708883, 0.3482875109, -0.4314971095, 0.2237078345, -0.1067958331, 0.0556626299, 0.4441921212, -0.2279353325 ] + - [ -0.2613821131, 0.2567046292, -0.0333320286, 0.0266973900, -0.3210734353, 0.5107547486, 0.3858957169, -0.2316060129, 0.1984280021, -0.1187624456, 0.4246635286, -0.2522412197 ] + band: + - # 1 + 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-0.2433483308, -0.1063361134 ] + - [ -0.1365921197, -0.2023290131, -0.0357969923, -0.2489341007, -0.1175647503, 0.6027725078, -0.0835083210, -0.0482135516, -0.6984518246, 0.0360572211, -0.0342767206, -0.0197896739 ] + band: + - # 1 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ -0.29791841682434, 0.00000000000000 ] + - [ -0.58151088191961, -0.11616845984106 ] + - [ 0.21945665794064, 0.10692595952026 ] + - # atom 2 + - [ 0.25800502792497, 0.14895927232458 ] + - [ 0.44551915755383, 0.39136044621776 ] + - [ -0.13659211965249, -0.20232901305022 ] + - # 2 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ 0.62181860488733, 0.00000000000000 ] + - [ -0.22380827128134, 0.00130725192412 ] + - [ 0.15546808833932, 0.19768467414611 ] + - # atom 2 + - [ -0.53851093943217, -0.31090943584235 ] + - [ 0.19447735791139, 0.11077206979306 ] + - [ -0.03579699226580, -0.24893410072682 ] + - # 3 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ 0.15679931441988, 0.00000000000000 ] + - [ -0.21731379644916, -0.22590403114652 ] + - [ -0.19957210792783, -0.58079843042917 ] + - # atom 2 + - [ -0.13579224784674, -0.07839969084808 ] + - [ 0.07524728503036, 0.30429565857599 ] + - [ -0.11756475030435, 0.60277250781966 ] + - # 4 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ 0.26850021559248, -0.00000000000000 ] + - [ -0.64297328267212, 0.07207643377625 ] + - [ -0.09642714462763, 0.00000000000000 ] + - # atom 2 + - [ 0.23252790785617, 0.13425005019470 ] + - [ -0.59286915926012, -0.25906650751607 ] + - [ -0.08350832103181, -0.04821355162723 ] + - # 5 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.08060127094922, -0.06609202262670 ] + - [ -0.58684866466058, 0.38045254498147 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.10284871540434, -0.01693672784078 ] + - [ -0.69845182458552, 0.03605722108774 ] + - # 6 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ -0.65414665691808, 0.00000000000000 ] + - [ -0.26391400642637, 0.02958440252410 ] + - [ -0.03957936473063, 0.00000000000000 ] + - # atom 2 + - [ -0.56650737962583, -0.32707318812449 ] + - [ -0.24334833083067, -0.10633611344675 ] + - [ -0.03427672061560, -0.01978967387433 ] + +- q-position: [ 0.8333333, 0.5000000, 0.1666667 ] + dynamical_matrix: + - [ 0.0614392691, 0.0000000000, 0.4724955207, 0.0000000000, -0.5224680158, 0.0000000000, -0.0117916520, 0.0000000000, 0.1527402451, 0.0000000000, 0.6903127886, 0.0000000000 ] + - [ 0.2150615255, -0.1062041544, 0.4800099279, 0.0289016566, 0.4593884344, 0.0136482951, -0.6961685784, 0.0174057336, 0.1001112741, 0.0607674657, -0.0340425363, -0.0131482357 ] + - [ 0.1119517200, -0.6528099837, -0.1180789251, 0.1776517439, -0.0936201449, 0.0838931450, 0.0470440741, -0.1126700249, 0.5551797658, -0.3933589514, -0.1220368035, 0.0851109495 ] + - [ -0.0434441561, -0.0434441561, -0.3341050351, -0.3341050351, 0.3694409515, 0.3694409515, -0.0083379509, -0.0083379509, 0.1080035828, 0.1080035828, 0.4881244912, 0.4881244912 ] + - [ -0.2271693097, -0.0769738425, -0.3189819548, -0.3598550999, -0.3151861094, -0.3344877277, -0.5045728599, -0.4799574537, 0.0278202530, 0.1137583633, -0.0147744907, -0.0333688901 ] + - [ -0.5407685886, 0.3824448302, 0.2091133168, -0.0421243755, 0.1255209443, 0.0068780327, 0.1129348385, -0.0464045204, 0.6707176607, 0.1144245102, -0.1464754720, -0.0261105023 ] + band: + - # 1 + frequency: 789.2843623074 + eigenvector: + - # atom 1 + - [ 0.06143926906416, 0.00000000000000 ] + - [ 0.21506152550116, -0.10620415444700 ] + - [ 0.11195171996780, -0.65280998373418 ] + - # atom 2 + - [ -0.04344415607213, -0.04344415607213 ] + - [ -0.22716930967575, -0.07697384245799 ] + - [ -0.54076858855407, 0.38244483018560 ] + - # 2 + frequency: 789.2843623074 + eigenvector: + - # atom 1 + - [ 0.47249552071773, 0.00000000000000 ] + - [ 0.48000992793961, 0.02890165655786 ] + - [ -0.11807892507139, 0.17765174388643 ] + - # atom 2 + - [ -0.33410503507144, -0.33410503507144 ] + - [ -0.31898195479626, -0.35985509985050 ] + - [ 0.20911331682841, -0.04212437546343 ] + - # 3 + frequency: 789.2843623074 + eigenvector: + - # atom 1 + - [ -0.52246801580685, 0.00000000000000 ] + - [ 0.45938843435510, 0.01364829506951 ] + - [ -0.09362014489358, 0.08389314497640 ] + - # atom 2 + - [ 0.36944095148181, 0.36944095148181 ] + - [ -0.31518610936786, -0.33448772770251 ] + - [ 0.12552094429925, 0.00687803271348 ] + - # 4 + frequency: 1018.9617302119 + eigenvector: + - # atom 1 + - [ -0.01179165204855, 0.00000000000000 ] + - [ -0.69616857839967, 0.01740573360742 ] + - [ 0.04704407405092, -0.11267002486300 ] + - # atom 2 + - [ -0.00833795092853, -0.00833795092853 ] + - [ -0.50457285992486, -0.47995745368726 ] + - [ 0.11293483846503, -0.04640452035528 ] + - # 5 + frequency: 1018.9617302119 + eigenvector: + - # atom 1 + - [ 0.15274024509024, 0.00000000000000 ] + - [ 0.10011127406195, 0.06076746570489 ] + - [ 0.55517976582089, -0.39335895140155 ] + - # atom 2 + - [ 0.10800358279999, 0.10800358279999 ] + - [ 0.02782025301222, 0.11375836329778 ] + - [ 0.67071766071875, 0.11442451017789 ] + - # 6 + frequency: 1018.9617302119 + eigenvector: + - # atom 1 + - [ 0.69031278855975, 0.00000000000000 ] + - [ -0.03404253632498, -0.01314823570032 ] + - [ -0.12203680352530, 0.08511094954304 ] + - # atom 2 + - [ 0.48812449117820, 0.48812449117820 ] + - [ -0.01477449068011, -0.03336889011026 ] + - [ -0.14647547204820, -0.02611050234781 ] + +- q-position: [ 0.8333333, 0.5000000, 0.3333333 ] + dynamical_matrix: + - [ -0.0000000004, 0.0000000000, 0.0000000001, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000001, 0.0000000000, 1.0000000000, 0.0000000000, -0.0000000001, 0.0000000000 ] + - [ -0.0000000007, 0.0000000002, -0.0000000004, 0.0000000000, -0.0000000002, 0.0000000001, -0.9969784271, -0.0269151784, 0.0000000001, 0.0000000000, -0.0599356445, -0.0414404102 ] + - [ 0.0000000003, 0.0000000000, 0.0000000001, -0.0000000001, 0.0000000003, -0.0000000002, -0.0631683288, 0.0363228760, 0.0000000001, 0.0000000000, 0.9957724594, 0.0559251288 ] + - [ -0.7339684432, -0.6422223707, 0.1663190275, 0.1455291451, 0.0000000000, -0.0000000000, 0.0000000003, 0.0000000005, -0.0000000003, -0.0000000003, 0.0000000002, 0.0000000002 ] + - [ -0.1382050391, -0.1209294060, -0.6099009772, -0.5336633411, -0.5548586732, 0.0403922656, 0.0000000004, 0.0000000004, -0.0000000000, -0.0000000000, 0.0000000002, 0.0000000003 ] + - [ -0.0925277584, -0.0809617863, -0.4083264303, -0.3572856165, 0.8287703713, -0.0603323242, 0.0000000001, 0.0000000001, -0.0000000000, -0.0000000000, -0.0000000002, -0.0000000001 ] + band: + - # 1 + frequency: 911.3869934275 + eigenvector: + - # atom 1 + - [ -0.00000000038720, 0.00000000000000 ] + - [ -0.00000000067038, 0.00000000018584 ] + - [ 0.00000000025422, 0.00000000004248 ] + - # atom 2 + - [ -0.73396844319458, -0.64222237069134 ] + - [ -0.13820503906893, -0.12092940602866 ] + - [ -0.09252775837124, -0.08096178630946 ] + - # 2 + frequency: 911.3869934275 + eigenvector: + - # atom 1 + - [ 0.00000000008774, 0.00000000000000 ] + - [ -0.00000000043411, 0.00000000000933 ] + - [ 0.00000000006547, -0.00000000007904 ] + - # atom 2 + - [ 0.16631902745027, 0.14552914514320 ] + - [ -0.60990097718009, -0.53366334110220 ] + - [ -0.40832643027918, -0.35728561649716 ] + - # 3 + frequency: 911.3869934275 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000018023, 0.00000000014492 ] + - [ 0.00000000026560, -0.00000000021822 ] + - # atom 2 + - [ 0.00000000000477, -0.00000000000035 ] + - [ -0.55485867319061, 0.04039226556011 ] + - [ 0.82877037128799, -0.06033232419896 ] + - # 4 + frequency: 911.3871627529 + eigenvector: + - # atom 1 + - [ 0.00000000008401, 0.00000000000000 ] + - [ -0.99697842709360, -0.02691517843703 ] + - [ -0.06316832879047, 0.03632287595300 ] + - # atom 2 + - [ 0.00000000026989, 0.00000000050970 ] + - [ 0.00000000040307, 0.00000000042097 ] + - [ 0.00000000007583, 0.00000000012077 ] + - # 5 + frequency: 911.3871627529 + eigenvector: + - # atom 1 + - [ 1.00000000000000, 0.00000000000000 ] + - [ 0.00000000008049, 0.00000000000000 ] + - [ 0.00000000005964, 0.00000000000000 ] + - # atom 2 + - [ -0.00000000029879, -0.00000000026144 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # 6 + frequency: 911.3871627529 + eigenvector: + - # atom 1 + - [ -0.00000000005457, 0.00000000000000 ] + - [ -0.05993564448213, -0.04144041023191 ] + - [ 0.99577245939339, 0.05592512882376 ] + - # atom 2 + - [ 0.00000000020474, 0.00000000016356 ] + - [ 0.00000000019000, 0.00000000027138 ] + - [ -0.00000000020304, -0.00000000009388 ] + +- q-position: [ 0.8333333, 0.5000000, 0.5000000 ] + dynamical_matrix: + - [ 0.4821288656, 0.0000000000, -0.4914849368, 0.0000000000, -0.1612263699, 0.0000000000, 0.0000000000, 0.0000000000, 0.7071070439, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.3604173123, -0.0433817725, -0.1622034013, -0.0376452333, -0.5833230725, -0.0149698815, 0.6348571521, 0.1847024262, -0.0000000000, -0.0000000000, 0.2029921427, -0.1470917121 ] + - [ -0.3441558753, 0.1316263718, -0.4419974529, 0.1880248122, 0.3182333541, -0.1795642340, 0.0905252393, 0.2337668985, 0.0000000000, -0.0000000000, -0.6333525137, -0.1897977428 ] + - [ 0.1247842253, 0.4657010689, -0.1272057566, -0.4747383465, -0.0417284861, -0.1557328303, -0.0000000000, 0.0000000000, -0.1830126339, -0.6830124481, 0.0000000000, -0.0000000000 ] + - [ -0.0513793284, -0.3593646862, -0.0056188306, -0.1664198815, -0.1365154269, -0.5673217328, 0.0140957112, -0.6610289335, -0.0000000000, -0.0000000000, -0.1946177714, -0.1580050993 ] + - [ -0.2162155676, -0.2983618581, -0.2960156008, -0.3782726337, 0.2558107741, 0.2609153659, 0.2023716782, -0.1479438821, -0.0000000000, -0.0000000000, -0.0194068343, 0.6608943296 ] + band: + - # 1 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ 0.48212886555218, 0.00000000000000 ] + - [ -0.36041731229470, -0.04338177245680 ] + - [ -0.34415587527539, 0.13162637180357 ] + - # atom 2 + - [ 0.12478422533278, 0.46570106892409 ] + - [ -0.05137932838328, -0.35936468617273 ] + - [ -0.21621556763272, -0.29836185806596 ] + - # 2 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ -0.49148493676991, 0.00000000000000 ] + - [ -0.16220340132389, -0.03764523325514 ] + - [ -0.44199745289243, 0.18802481219139 ] + - # atom 2 + - [ -0.12720575655084, -0.47473834646199 ] + - [ -0.00561883058096, -0.16641988145011 ] + - [ -0.29601560075971, -0.37827263367069 ] + - # 3 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ -0.16122636990346, 0.00000000000000 ] + - [ -0.58332307248985, -0.01496988151254 ] + - [ 0.31823335412425, -0.17956423402693 ] + - # atom 2 + - [ -0.04172848611455, -0.15573283030212 ] + - [ -0.13651542689100, -0.56732173283425 ] + - [ 0.25581077406571, 0.26091536585010 ] + - # 4 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.63485715210827, 0.18470242615793 ] + - [ 0.09052523932085, 0.23376689845153 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.01409571124338, -0.66102893354503 ] + - [ 0.20237167815351, -0.14794388207967 ] + - # 5 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ 0.70710704393140, 0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ -0.18301263388918, -0.68301244809999 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # 6 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.20299214272037, -0.14709171206950 ] + - [ -0.63335251373186, -0.18979774277157 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.19461777143211, -0.15800509930465 ] + - [ -0.01940683427444, 0.66089432955850 ] + +- q-position: [ 0.8333333, 0.5000000, 0.6666667 ] + dynamical_matrix: + - [ 0.6347607957, 0.0000000000, -0.2801852778, 0.0000000000, -0.1362891329, 0.0000000000, -0.1086952071, 0.0000000000, -0.6986605526, 0.0000000000, -0.0076810634, 0.0000000000 ] + - [ -0.3034290933, 0.0028319956, -0.4877524232, 0.0220940512, -0.4104791283, -0.0322313889, -0.6270863528, 0.1572935313, 0.0964497304, -0.0272038377, 0.1009832962, 0.2485587259 ] + - [ -0.0612600564, -0.0353339542, -0.3272866393, -0.2756608022, 0.3875247767, 0.4021413035, 0.1203325568, 0.2360658665, -0.0128126851, -0.0408274738, -0.5374066493, 0.3730365167 ] + - [ 0.0000000000, 0.6347610681, 0.0000000000, -0.2801853980, -0.0000000000, -0.1362891914, -0.0000000000, 0.1086951605, 0.0000000000, 0.6986602528, -0.0000000000, 0.0076810601 ] + - [ -0.0028319969, -0.3034292234, -0.0220940606, -0.4877526324, 0.0322314028, -0.4104793045, 0.1572934638, 0.6270860838, -0.0272038260, -0.0964496890, 0.2485586193, -0.1009832529 ] + - [ 0.0353339694, -0.0612600827, 0.2756609205, -0.3272867797, -0.4021414760, 0.3875249429, 0.2360657652, -0.1203325052, -0.0408274562, 0.0128126796, 0.3730363566, 0.5374064187 ] + band: + - # 1 + frequency: 686.2613363265 + eigenvector: + - # atom 1 + - [ 0.63476079573388, 0.00000000000000 ] + - [ -0.30342909325745, 0.00283199564785 ] + - [ -0.06126005643052, -0.03533395421856 ] + - # atom 2 + - [ 0.00000000000000, 0.63476106808480 ] + - [ -0.00283199686294, -0.30342922344695 ] + - [ 0.03533396937897, -0.06126008271480 ] + - # 2 + frequency: 686.2613363265 + eigenvector: + - # atom 1 + - [ -0.28018527783349, 0.00000000000000 ] + - [ -0.48775242316430, 0.02209405115981 ] + - [ -0.32728663931241, -0.27566080222504 ] + - # atom 2 + - [ 0.00000000000000, -0.28018539804998 ] + - [ -0.02209406063950, -0.48775263243970 ] + - [ 0.27566092050026, -0.32728677973825 ] + - # 3 + frequency: 686.2613363265 + eigenvector: + - # atom 1 + - [ -0.13628913292831, 0.00000000000000 ] + - [ -0.41047912834027, -0.03223138894021 ] + - [ 0.38752477666856, 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+ - [ -0.53740664926656, 0.37303651666988 ] + - # atom 2 + - [ -0.00000000000000, 0.00768106006935 ] + - [ 0.24855861929758, -0.10098325285373 ] + - [ 0.37303635661464, 0.53740641868658 ] + +- q-position: [ 0.8333333, 0.5000000, 0.8333333 ] + dynamical_matrix: + - [ -0.2182332932, 0.0000000000, 0.6178272414, 0.0000000000, -0.2658261533, 0.0000000000, 0.0000000000, 0.0000000000, 0.7071069126, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ -0.2351707181, 0.0998817833, 0.1879162463, 0.0135424560, 0.6298170977, -0.0505241192, -0.4164473498, 0.0186348804, 0.0000000000, 0.0000000000, 0.5585645216, 0.1192904318 ] + - [ 0.0933474707, 0.6151249112, 0.0079580267, 0.2876283541, -0.0581389005, 0.1635049710, 0.5101218779, -0.2569050440, 0.0000000000, -0.0000000000, 0.4075827682, -0.0874753734 ] + - [ 0.0564829535, -0.2107972524, -0.1599055161, 0.5967755104, 0.0688008967, -0.2567684422, 0.0000000000, 0.0000000000, 0.1830126679, -0.6830125750, 0.0000000000, -0.0000000000 ] + - [ -0.0356117466, 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-0.27988744845504, -0.06675685726707 ] + - # 3 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ -0.26582615326503, 0.00000000000000 ] + - [ 0.62981709769461, -0.05052411920872 ] + - [ -0.05813890048667, 0.16350497096889 ] + - # atom 2 + - [ 0.06880089671592, -0.25676844215117 ] + - [ -0.11420615065612, 0.62143343570059 ] + - [ -0.14288627257162, -0.09847610253915 ] + - # 4 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.41644734977284, 0.01863488044248 ] + - [ 0.51012187785294, -0.25690504398039 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.08978455975213, 0.40708016113522 ] + - [ -0.11612191642509, -0.55923160674027 ] + - # 5 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ 0.70710691255898, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ 0.18301266788981, -0.68301257499636 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 6 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.55856452158888, 0.11929043175780 ] + - [ 0.40758276821589, -0.08747537342243 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.25979274843615, -0.50865707240884 ] + - [ 0.02099545271500, -0.41633486008867 ] + +- q-position: [ 0.8333333, 0.6666667, 0.0000000 ] + dynamical_matrix: + - [ 0.0932717635, 0.0000000000, 0.0663015143, -0.0000000000, 0.6977853158, 0.0000000000, -0.0372462576, 0.0000000000, -0.0274546626, 0.0000000000, 0.7055913111, 0.0000000000 ] + - [ -0.5890485830, -0.0185751697, -0.3735722866, -0.0077973237, 0.1142328545, 0.0032237898, -0.0740366857, -0.0893706978, -0.6968108631, 0.0014749989, -0.0310212105, -0.0046602451 ] + - [ 0.3776182707, 0.0371673137, -0.5943509569, -0.0522863003, 0.0059978998, 0.0000000000, 0.6928577085, -0.0713617551, -0.0657734024, 0.0968126381, 0.0340148323, 0.0000000000 ] + - [ -0.0930323175, -0.0066794199, -0.0661313060, -0.0047480141, -0.6959939710, -0.0499701189, -0.0371506186, -0.0026672944, -0.0273841660, -0.0019660947, 0.7037795315, 0.0505290970 ] + - [ 0.5862061722, 0.0607106984, 0.3720548715, 0.0345297347, -0.1137087340, -0.0113960088, -0.0674465268, -0.0944431623, -0.6951272577, -0.0484290964, -0.0306078245, -0.0068697825 ] + - [ -0.3739872118, -0.0641140693, 0.5890807971, 0.0947150023, -0.0059825021, -0.0004295243, 0.6961890131, -0.0215613033, -0.0725374996, 0.0918538557, 0.0339274908, 0.0024358842 ] + band: + - # 1 + frequency: 530.3005566346 + eigenvector: + - # atom 1 + - [ 0.09327176347163, 0.00000000000000 ] + - [ -0.58904858304214, -0.01857516968610 ] + - [ 0.37761827071467, 0.03716731367041 ] + - # atom 2 + - [ -0.09303231749470, -0.00667941987605 ] + - [ 0.58620617220781, 0.06071069835628 ] + - [ -0.37398721178749, -0.06411406931959 ] + - # 2 + frequency: 530.3005566346 + eigenvector: + - # atom 1 + - [ 0.06630151430213, -0.00000000000000 ] + - [ -0.37357228661909, -0.00779732371111 ] + - [ -0.59435095690045, -0.05228630033615 ] + - # atom 2 + - [ -0.06613130597462, -0.00474801414660 ] + - [ 0.37205487154262, 0.03452973474083 ] + - [ 0.58908079709078, 0.09471500226380 ] + - # 3 + frequency: 530.3005566346 + eigenvector: + - # atom 1 + - [ 0.69778531576487, 0.00000000000000 ] + - [ 0.11423285445265, 0.00322378982781 ] + - [ 0.00599789984999, 0.00000000000000 ] + - # atom 2 + - [ -0.69599397098481, -0.04997011886401 ] + - [ -0.11370873395289, -0.01139600880012 ] + - [ -0.00598250212472, -0.00042952432742 ] + - # 4 + frequency: 1174.7485398384 + eigenvector: + - # atom 1 + - [ -0.03724625757329, 0.00000000000000 ] + - [ -0.07403668567964, -0.08937069784580 ] + - [ 0.69285770846768, -0.07136175514160 ] + - # atom 2 + - [ -0.03715061862749, -0.00266729441070 ] + - [ -0.06744652684475, -0.09444316232632 ] + - [ 0.69618901308415, -0.02156130330863 ] + - # 5 + frequency: 1174.7485398384 + eigenvector: + - # atom 1 + - [ -0.02745466259131, 0.00000000000000 ] + - [ -0.69681086312940, 0.00147499887718 ] + - [ -0.06577340235576, 0.09681263807362 ] + - # atom 2 + - [ -0.02738416597880, -0.00196609465886 ] + - [ -0.69512725773665, -0.04842909643277 ] + - [ -0.07253749963614, 0.09185385565748 ] + - # 6 + frequency: 1174.7485398384 + eigenvector: + - # atom 1 + - [ 0.70559131105891, 0.00000000000000 ] + - [ -0.03102121052061, -0.00466024507875 ] + - [ 0.03401483227741, 0.00000000000000 ] + - # atom 2 + - [ 0.70377953147215, 0.05052909695749 ] + - [ -0.03060782451821, -0.00686978251607 ] + - [ 0.03392749081245, 0.00243588424517 ] + +- q-position: [ 0.8333333, 0.6666667, 0.1666667 ] + dynamical_matrix: + - [ -0.3508574911, 0.0000000000, 0.6139208470, 0.0000000000, 0.0000000000, 0.0000000000, 0.0630561934, 0.0000000000, 0.7034056250, 0.0000000000, -0.0352797065, 0.0000000000 ] + - [ 0.5927962337, -0.0000000000, 0.3387847151, -0.0000000000, -0.1838948819, 0.0000000000, 0.4626858411, -0.0000000000, -0.0146681456, 0.0000000000, 0.5345155493, -0.0000000000 ] + - [ -0.1596603638, -0.0000000000, -0.0912463470, -0.0000000000, -0.6827755545, -0.0000000000, -0.5309858223, -0.0000000000, 0.0707501712, 0.0000000000, 0.4615719709, 0.0000000000 ] + - [ 0.3508576416, -0.0000000000, -0.6139211104, 0.0000000000, -0.0000000000, 0.0000000000, 0.0630561663, -0.0000000000, 0.7034053232, -0.0000000000, -0.0352796914, 0.0000000000 ] + - [ -0.5927964880, 0.0000000000, -0.3387848605, 0.0000000000, 0.1838949608, -0.0000000000, 0.4626856426, -0.0000000000, -0.0146681393, 0.0000000000, 0.5345153200, -0.0000000000 ] + - [ 0.1596604323, 0.0000000000, 0.0912463862, 0.0000000000, 0.6827758475, 0.0000000000, -0.5309855945, 0.0000000000, 0.0707501408, -0.0000000000, 0.4615717729, -0.0000000000 ] + band: + - # 1 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ -0.35085749108399, 0.00000000000000 ] + - [ 0.59279623367913, -0.00000000000072 ] + - [ -0.15966036375938, -0.00000000000040 ] + - # atom 2 + - [ 0.35085764162316, -0.00000000000055 ] + - [ -0.59279648802470, 0.00000000000165 ] + - [ 0.15966043226337, 0.00000000000015 ] + - # 2 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ 0.61392084703155, 0.00000000000000 ] + - [ 0.33878471512796, -0.00000000000041 ] + - [ -0.09124634702508, -0.00000000000023 ] + - # atom 2 + - [ -0.61392111044087, 0.00000000000096 ] + - [ -0.33878486048717, 0.00000000000094 ] + - [ 0.09124638617530, 0.00000000000008 ] + - # 3 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.18389488193312, 0.00000000000034 ] + - [ -0.68277555453347, -0.00000000000129 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.18389496083519, -0.00000000000062 ] + - [ 0.68277584748564, 0.00000000000021 ] + - # 4 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ 0.06305619336466, 0.00000000000000 ] + - [ 0.46268584108958, -0.00000000000071 ] + - [ -0.53098582228144, -0.00000000000001 ] + - # atom 2 + - [ 0.06305616630974, -0.00000000000010 ] + - [ 0.46268564256935, -0.00000000000143 ] + - [ -0.53098559445638, 0.00000000000082 ] + - # 5 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ 0.70340562502393, 0.00000000000000 ] + - [ -0.01466814562654, 0.00000000000002 ] + - [ 0.07075017115795, 0.00000000000000 ] + - # atom 2 + - [ 0.70340532322034, -0.00000000000111 ] + - [ -0.01466813933302, 0.00000000000005 ] + - [ 0.07075014080185, -0.00000000000011 ] + - # 6 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ -0.03527970653732, 0.00000000000000 ] + - [ 0.53451554934297, -0.00000000000077 ] + - [ 0.46157197092927, 0.00000000000005 ] + - # atom 2 + - [ -0.03527969140019, 0.00000000000006 ] + - [ 0.53451532000345, -0.00000000000161 ] + - [ 0.46157177288696, -0.00000000000067 ] + +- q-position: [ 0.8333333, 0.6666667, 0.3333333 ] + dynamical_matrix: + - [ -0.2291597291, 0.0000000000, 0.3699450915, 0.0000000000, 0.5573383857, -0.0000000000, -0.3643035263, 0.0000000000, -0.4848750316, 0.0000000000, 0.3635650094, 0.0000000000 ] + - [ -0.3417895421, 0.0605646887, 0.4372741434, 0.0514175827, -0.4307828566, -0.0092272393, 0.5979087848, 0.0032266957, -0.2188122209, -0.0095762062, 0.3073004645, -0.0095382299 ] + - [ 0.4365867554, 0.3693091921, 0.2588166414, 0.3198464623, 0.0077155218, -0.0604566906, -0.0959267612, -0.0240008790, 0.4614552277, 0.0631280953, 0.5193064675, 0.0601422904 ] + - [ 0.1620405189, -0.1620405189, -0.2615908773, 0.2615908773, -0.3940980448, 0.3940980448, -0.2576013025, 0.2576013024, -0.3428581681, 0.3428581681, 0.2570790925, -0.2570790925 ] + - [ 0.1988561486, -0.2845076165, -0.3455574903, 0.2728419934, 0.3111343538, -0.2980850572, 0.4250666588, -0.4205034254, -0.1614948855, 0.1479520949, 0.2105495388, -0.2240386228 ] + - [ -0.5698549129, 0.0475724565, -0.4091769088, -0.0431546323, 0.0372936658, 0.0482050695, -0.0848015846, 0.0508592413, 0.3709361494, -0.2816596071, 0.4097318416, -0.3246778620 ] + band: + - # 1 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ -0.22915972911593, 0.00000000000000 ] + - [ -0.34178954209118, 0.06056468874353 ] + - [ 0.43658675537745, 0.36930919213798 ] + - # atom 2 + - [ 0.16204051885415, -0.16204051885364 ] + - [ 0.19885614862161, -0.28450761649513 ] + - [ -0.56985491290924, 0.04757245654113 ] + - # 2 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ 0.36994509153979, 0.00000000000000 ] + - [ 0.43727414343969, 0.05141758268165 ] + - [ 0.25881664144494, 0.31984646230595 ] + - # atom 2 + - [ -0.26159087729732, 0.26159087729650 ] + - [ -0.34555749025320, 0.27284199344055 ] + - [ -0.40917690876631, -0.04315463225663 ] + - # 3 + frequency: 789.2843623067 + eigenvector: + - # atom 1 + - [ 0.55733838574041, -0.00000000000000 ] + - [ -0.43078285660174, -0.00922723931643 ] + - [ 0.00771552183835, -0.06045669059979 ] + - # atom 2 + - [ -0.39409804484897, 0.39409804484773 ] + - [ 0.31113435383565, -0.29808505715249 ] + - [ 0.03729366579380, 0.04820506952737 ] + - # 4 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ -0.36430352634339, 0.00000000000000 ] + - [ 0.59790878484292, 0.00322669569994 ] + - [ -0.09592676124431, -0.02400087896025 ] + - # atom 2 + - [ -0.25760130245028, 0.25760130244947 ] + - [ 0.42506665881391, -0.42050342538326 ] + - [ -0.08480158461970, 0.05085924130945 ] + - # 5 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ -0.48487503156919, 0.00000000000000 ] + - [ -0.21881222089607, -0.00957620615999 ] + - [ 0.46145522770793, 0.06312809534045 ] + - # atom 2 + - [ -0.34285816805437, 0.34285816805329 ] + - [ -0.16149488550035, 0.14795209493673 ] + - [ 0.37093614936224, -0.28165960711029 ] + - # 6 + frequency: 1018.9617302125 + eigenvector: + - # atom 1 + - [ 0.36356500936138, 0.00000000000000 ] + - [ 0.30730046445204, -0.00953822989814 ] + - [ 0.51930646747959, 0.06014229042270 ] + - # atom 2 + - [ 0.25707909247236, 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-0.1930347474, -0.6144101770, -0.0000000000, -0.0000000000, -0.2198528018, 0.1920995877 ] + - [ -0.1769355622, 0.2124785061, 0.1614016968, -0.1689348573, -0.4562374002, 0.4010047964, -0.2897062234, 0.0361636588, -0.0000000000, -0.0000000000, -0.3299547142, -0.5530751902 ] + band: + - # 1 + frequency: 686.2613363265 + eigenvector: + - # atom 1 + - [ -0.30003465154528, 0.00000000000000 ] + - [ 0.57734274194932, -0.01418127515228 ] + - [ 0.21247841491083, 0.17693548624364 ] + - # atom 2 + - [ -0.00000000000000, -0.30003478027836 ] + - [ 0.01418128123691, 0.57734298966440 ] + - [ -0.17693556215971, 0.21247850607697 ] + - # 2 + frequency: 686.2613363265 + eigenvector: + - # atom 1 + - [ -0.63129671812578, 0.00000000000000 ] + - [ -0.21611905471141, 0.01293624551094 ] + - [ -0.16893478485928, -0.16140162750290 ] + - # atom 2 + - [ -0.00000000000000, -0.63129698899040 ] + - [ -0.01293625106137, -0.21611914743960 ] + - [ 0.16140169675399, -0.16893485734256 ] + - # 3 + frequency: 686.2613363265 + eigenvector: + - # atom 1 + - [ -0.10697404837347, 0.00000000000000 ] + - [ -0.34389255149782, -0.03656714358874 ] + - [ 0.40100462432276, 0.45623720447825 ] + - # atom 2 + - [ -0.00000000000000, -0.10697409427183 ] + - [ 0.03656715927826, -0.34389269904860 ] + - [ -0.45623740023171, 0.40100479637809 ] + - # 4 + frequency: 1091.0078782863 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.61441044066865, -0.19303483026587 ] + - [ -0.03616367436300, -0.28970634768409 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.19303474744224, -0.61441017704938 ] + - [ -0.28970622338254, 0.03616365884660 ] + - # 5 + frequency: 1091.0078782863 + eigenvector: + - # atom 1 + - [ 0.70710693288237, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ -0.00000000000000, -0.70710662949069 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # 6 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-0.0934842821, -0.0474302668, -0.6606183955, -0.0000000000, 0.0000000000, -0.0506376305, -0.7052912093, -0.0000000000, -0.0000000000 ] + - [ -0.0224549383, -0.6347780697, 0.0440063534, 0.1843992220, -0.0139992822, -0.2457989144, 0.4868931313, -0.1768843985, -0.0000000000, -0.0000000000, 0.1981037556, 0.4386362386 ] + - [ -0.2065822103, 0.0364283295, -0.6353354929, 0.2272112663, 0.0184058368, -0.0195444309, 0.4539451733, 0.1599394492, -0.0000000000, -0.0000000000, 0.1346784049, -0.5002146929 ] + band: + - # 1 + frequency: 530.3005566342 + eigenvector: + - # atom 1 + - [ 0.22923668139623, 0.00000000000000 ] + - [ -0.63475617288810, -0.02306071005365 ] + - [ 0.02154094005766, 0.20866048018994 ] + - # atom 2 + - [ 0.01641620131388, 0.22864818816866 ] + - [ -0.02245493834739, -0.63477806968816 ] + - [ -0.20658221032044, 0.03642832950565 ] + - # 2 + frequency: 530.3005566342 + eigenvector: + - # atom 1 + - [ -0.09372489137399, 0.00000000000000 ] + - [ 0.18707713275888, -0.03068808285706 ] + - [ 0.18112993709410, 0.64997525964566 ] + - # atom 2 + - [ -0.00671186947720, -0.09348428213340 ] + - [ 0.04400635341075, 0.18439922201597 ] + - [ -0.63533549288034, 0.22721126625031 ] + - # 3 + frequency: 530.3005566342 + eigenvector: + - # atom 1 + - [ -0.66231869081004, 0.00000000000000 ] + - [ -0.24617028747236, -0.00363891800809 ] + - [ -0.01817615935167, -0.01975819914244 ] + - # atom 2 + - [ -0.04743026681447, -0.66061839545739 ] + - [ -0.01399928217270, -0.24579891437491 ] + - [ 0.01840583679133, -0.01954443089586 ] + - # 4 + frequency: 1174.7485398386 + eigenvector: + - # atom 1 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.14156269135245, 0.49831031187840 ] + - [ -0.19203698277427, 0.44132615510834 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.48689313130706, -0.17688439852060 ] + - [ 0.45394517331849, 0.15993944924190 ] + - # 5 + frequency: 1174.7485398386 + eigenvector: + - # atom 1 + - [ 0.70710688049478, 0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.05063763054359, -0.70529120930994 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # 6 + frequency: 1174.7485398386 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.45169687384008, 0.16618336889970 ] + - [ 0.48928589762466, 0.17015426204750 ] + - # atom 2 + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.19810375559584, 0.43863623860983 ] + - [ 0.13467840486572, -0.50021469292376 ] + +- q-position: [ 0.8333333, 0.6666667, 0.8333333 ] + dynamical_matrix: + - [ -0.4440002892, 0.0000000000, 0.5281767491, -0.0000000000, -0.1545734165, 0.0000000000, 0.0000000000, -0.0000000000, 0.7071068688, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ 0.5195512701, 0.0065404280, 0.3371811072, 0.0116621244, -0.3402246924, 0.0210625547, 0.5475069995, 0.2513021772, -0.0000000000, 0.0000000000, 0.1371165889, -0.3439221805 ] + - [ -0.0283824132, -0.1791138145, -0.0721239127, -0.3193747562, -0.1649208163, -0.5768115697, -0.2466408068, 0.2761371717, 0.0000000000, 0.0000000000, -0.4691486466, -0.3779103678 ] + - [ -0.0000000000, -0.4440003992, 0.0000000000, 0.5281768799, -0.0000000000, -0.1545734548, 0.0000000000, 0.0000000000, -0.0000000000, -0.7071066936, 0.0000000000, -0.0000000000 ] + - [ -0.0065404296, 0.5195513988, -0.0116621273, 0.3371811908, -0.0210625600, -0.3402247766, 0.2513021149, -0.5475068638, -0.0000000000, -0.0000000000, -0.3439220953, -0.1371165549 ] + - [ 0.1791138589, -0.0283824203, 0.3193748353, -0.0721239305, 0.5768117126, -0.1649208571, 0.2761371033, 0.2466407457, -0.0000000000, -0.0000000000, -0.3779102742, 0.4691485304 ] + band: + - # 1 + frequency: 455.6935390447 + eigenvector: + - # atom 1 + - [ -0.44400028918824, 0.00000000000000 ] + - [ 0.51955127005161, 0.00654042796901 ] + - [ -0.02838241324331, -0.17911381451426 ] + - # atom 2 + - [ -0.00000000000023, -0.44400039917524 ] + - [ -0.00654042958892, 0.51955139875397 ] + - [ 0.17911385888402, -0.02838242027425 ] + - # 2 + frequency: 455.6935390447 + eigenvector: + - # atom 1 + - [ 0.52817674905595, -0.00000000000000 ] + - [ 0.33718110723730, 0.01166212440794 ] + - [ -0.07212391265420, -0.31937475619957 ] + - # atom 2 + - [ 0.00000000000028, 0.52817687989499 ] + - [ -0.01166212729668, 0.33718119076323 ] + - [ 0.31937483531450, -0.07212393052078 ] + - # 3 + frequency: 455.6935390447 + eigenvector: + - # atom 1 + - [ -0.15457341653181, 0.00000000000000 ] + - [ -0.34022469236508, 0.02106255474108 ] + - [ -0.16492081626308, -0.57681156966425 ] + - # atom 2 + - [ -0.00000000000008, -0.15457345482247 ] + - [ -0.02106255995884, -0.34022477664495 ] + - [ 0.57681171255095, -0.16492085711728 ] + - # 4 + frequency: 1205.6517783724 + eigenvector: + - # atom 1 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.54750699945077, 0.25130217716551 ] + - [ -0.24664080677268, 0.27613717170627 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.25130211491309, -0.54750686382344 ] + - [ 0.27613710330219, 0.24664074567511 ] + - # 5 + frequency: 1205.6517783724 + eigenvector: + - # atom 1 + - [ 0.70710686876817, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.00000000000037, -0.70710669360491 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # 6 + frequency: 1205.6517783724 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.13711658888362, -0.34392218046578 ] + - [ -0.46914864660068, -0.37791036779700 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.34392209527006, -0.13711655491716 ] + - [ -0.37791027418147, 0.46914853038420 ] + +- q-position: [ 0.8333333, 0.8333333, 0.0000000 ] + dynamical_matrix: + - [ -0.1163123553, 0.0000000000, 0.1398304852, 0.0000000000, -0.6833145426, 0.0000000000, -0.0151197582, 0.0000000000, 0.0413892130, 0.0000000000, 0.7057325508, 0.0000000000 ] + - [ 0.6036413748, 0.0000000000, -0.3268635360, 0.0000000000, -0.1696384749, 0.0000000000, -0.6552142877, 0.0000000000, 0.2642386610, 0.0000000000, -0.0295342928, 0.0000000000 ] + - [ 0.3494115330, 0.0000000000, 0.6112344533, 0.0000000000, 0.0656042409, 0.0000000000, -0.2654538327, 0.0000000000, -0.6545723569, 0.0000000000, 0.0327016756, 0.0000000000 ] + - [ 0.1163123802, 0.0000000000, -0.1398305152, 0.0000000000, 0.6833146892, 0.0000000000, -0.0151197549, 0.0000000000, 0.0413892041, 0.0000000000, 0.7057323994, 0.0000000000 ] + - [ -0.6036415043, 0.0000000000, 0.3268636062, 0.0000000000, 0.1696385113, 0.0000000000, -0.6552141472, 0.0000000000, 0.2642386043, 0.0000000000, -0.0295342865, 0.0000000000 ] + - [ -0.3494116079, 0.0000000000, -0.6112345845, 0.0000000000, -0.0656042549, 0.0000000000, -0.2654537758, 0.0000000000, -0.6545722164, 0.0000000000, 0.0327016686, 0.0000000000 ] + band: + - # 1 + frequency: 333.5908232625 + eigenvector: + - # atom 1 + - [ -0.11631235526713, 0.00000000000000 ] + - [ 0.60364137480156, 0.00000000000000 ] + - [ 0.34941153297328, 0.00000000000000 ] + - # atom 2 + - [ 0.11631238021966, 0.00000000000000 ] + - [ -0.60364150430095, 0.00000000000000 ] + - [ -0.34941160793265, 0.00000000000000 ] + - # 2 + frequency: 333.5908232625 + eigenvector: + - # atom 1 + - [ 0.13983048522845, 0.00000000000000 ] + - [ -0.32686353604369, 0.00000000000000 ] + - [ 0.61123445333246, 0.00000000000000 ] + - # atom 2 + - [ -0.13983051522634, 0.00000000000000 ] + - [ 0.32686360616583, 0.00000000000000 ] + - [ -0.61123458446079, 0.00000000000000 ] + - # 3 + frequency: 333.5908232625 + eigenvector: + - # atom 1 + - [ -0.68331454261404, 0.00000000000000 ] + - [ -0.16963847490337, 0.00000000000000 ] + - [ 0.06560424086500, 0.00000000000000 ] + - # atom 2 + - [ 0.68331468920573, 0.00000000000000 ] + - [ 0.16963851129596, 0.00000000000000 ] + - [ -0.06560425493910, 0.00000000000000 ] + - # 4 + frequency: 1244.9779013519 + eigenvector: + - # atom 1 + - [ -0.01511975817513, 0.00000000000000 ] + - [ -0.65521428773971, 0.00000000000000 ] + - [ -0.26545383274616, 0.00000000000000 ] + - # atom 2 + - [ -0.01511975493148, 0.00000000000000 ] + - [ -0.65521414717640, 0.00000000000000 ] + - [ -0.26545377579827, 0.00000000000000 ] + - # 5 + frequency: 1244.9779013519 + eigenvector: + - # atom 1 + - [ 0.04138921298911, 0.00000000000000 ] + - [ 0.26423866097698, 0.00000000000000 ] + - [ -0.65457235685476, 0.00000000000000 ] + - # atom 2 + - [ 0.04138920410987, 0.00000000000000 ] + - [ 0.26423860428978, 0.00000000000000 ] + - [ -0.65457221642916, 0.00000000000000 ] + - # 6 + frequency: 1244.9779013519 + eigenvector: + - # atom 1 + - [ 0.70573255077687, 0.00000000000000 ] + - [ -0.02953429281348, 0.00000000000000 ] + - [ 0.03270167560141, 0.00000000000000 ] + - # atom 2 + - [ 0.70573239937586, 0.00000000000000 ] + - [ -0.02953428647748, 0.00000000000000 ] + - [ 0.03270166858591, 0.00000000000000 ] + +- q-position: [ 0.8333333, 0.8333333, 0.1666667 ] + dynamical_matrix: + - [ -0.7071066819, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071068805, 0.0000000000 ] + - [ 0.0000000000, 0.0000000000, -0.6512793894, -0.1703920456, -0.1354276859, -0.1687036136, 0.6167463290, -0.0874853880, -0.2489514430, -0.2235924685, 0.0000000000, 0.0000000000 ] + - [ 0.0000000000, 0.0000000000, -0.2022753066, -0.0767220155, 0.3631549917, 0.5668480786, 0.3322034396, 0.0401408480, 0.3402555517, 0.5217814552, -0.0000000000, 0.0000000000 ] + - [ 0.7052914074, -0.0506376448, -0.0000000000, -0.0000000000, -0.0000000000, -0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, 0.0000000000, -0.7052912093, 0.0506376305 ] + - [ 0.0000000000, -0.0000000000, 0.6618096265, 0.1233149022, 0.1471612976, 0.1585722111, 0.6088976410, -0.1314274411, -0.2643241952, -0.2051903260, -0.0000000000, 0.0000000000 ] + - [ 0.0000000000, -0.0000000000, 0.2072502801, 0.0620396247, -0.4028160872, -0.5393864539, 0.3342250084, 0.0162478863, 0.3767478912, 0.4960751314, -0.0000000000, 0.0000000000 ] + band: + - # 1 + frequency: 530.3005566358 + eigenvector: + - # atom 1 + - [ -0.70710668187830, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.70529140741645, -0.05063764476731 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 2 + frequency: 530.3005566358 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.65127938935985, -0.17039204563607 ] + - [ -0.20227530663337, -0.07672201549970 ] + - # atom 2 + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.66180962648797, 0.12331490219401 ] + - [ 0.20725028008287, 0.06203962470356 ] + - # 3 + frequency: 530.3005566358 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.13542768585361, -0.16870361359585 ] + - [ 0.36315499168213, 0.56684807862190 ] + - # atom 2 + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.14716129755507, 0.15857221108913 ] + - [ -0.40281608721258, -0.53938645394375 ] + - # 4 + frequency: 1174.7485398379 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.61674632904439, -0.08748538804207 ] + - [ 0.33220343956006, 0.04014084798449 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.60889764103305, -0.13142744108723 ] + - [ 0.33422500837331, 0.01624788627684 ] + - # 5 + frequency: 1174.7485398379 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.24895144296181, -0.22359246852183 ] + - [ 0.34025555171444, 0.52178145524549 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.26432419516072, -0.20519032599818 ] + - [ 0.37674789122695, 0.49607513138878 ] + - # 6 + frequency: 1174.7485398379 + eigenvector: + - # atom 1 + - [ -0.70710688049478, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.70529120930992, 0.05063763054390 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + +- q-position: [ 0.8333333, 0.8333333, 0.3333333 ] + dynamical_matrix: + - [ 0.1153853592, 0.0000000000, -0.6972960904, 0.0000000000, -0.0215445284, 0.0000000000, 0.2474025823, 0.0000000000, -0.6572809805, 0.0000000000, 0.0823036418, 0.0000000000 ] + - [ -0.5263537334, 0.2746270038, -0.0956759386, 0.0529177606, 0.2776084606, -0.2418902843, -0.4855415841, -0.0220118965, -0.1203192711, -0.0051926673, 0.4986495414, 0.0246982828 ] + - [ 0.3547157124, -0.0916216343, 0.0422150604, -0.0064546008, 0.5334348969, -0.2817897488, 0.4499986936, -0.0076288357, 0.2312250127, -0.0036372954, 0.4938902256, -0.0061155425 ] + - [ -0.0999266951, 0.0576927043, 0.6038763873, -0.3486481948, 0.0186581169, -0.0107722688, 0.2142568293, -0.1237012381, -0.5692217823, 0.3286403493, 0.0712770141, -0.0411518033 ] + - [ 0.3185223393, -0.5010110435, 0.0563989373, -0.0936661345, -0.1194708883, 0.3482875109, -0.4314971095, 0.2237078345, -0.1067958331, 0.0556626299, 0.4441921212, -0.2279353325 ] + - [ -0.2613821131, 0.2567046292, -0.0333320286, 0.0266973900, -0.3210734353, 0.5107547486, 0.3858957169, -0.2316060129, 0.1984280021, -0.1187624456, 0.4246635286, -0.2522412197 ] + band: + - # 1 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ 0.11538535915606, 0.00000000000000 ] + - [ -0.52635373337553, 0.27462700376249 ] + - [ 0.35471571244656, -0.09162163429958 ] + - # atom 2 + - [ -0.09992669512857, 0.05769270433164 ] + - [ 0.31852233926437, -0.50101104347518 ] + - [ -0.26138211309930, 0.25670462920465 ] + - # 2 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ -0.69729609037928, 0.00000000000000 ] + - [ -0.09567593860296, 0.05291776057749 ] + - [ 0.04221506043213, -0.00645460084616 ] + - # atom 2 + - [ 0.60387638732773, -0.34864819478050 ] + - [ 0.05639893727094, -0.09366613446138 ] + - [ -0.03333202863491, 0.02669738997491 ] + - # 3 + frequency: 686.2613363270 + eigenvector: + - # atom 1 + - [ -0.02154452839803, 0.00000000000000 ] + - [ 0.27760846058210, -0.24189028429623 ] + - [ 0.53343489688766, -0.28178974879256 ] + - # atom 2 + - [ 0.01865811691072, -0.01077226882096 ] + - [ -0.11947088828190, 0.34828751085658 ] + - [ -0.32107343533377, 0.51075474856876 ] + - # 4 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ 0.24740258229343, 0.00000000000000 ] + - [ -0.48554158409159, -0.02201189653289 ] + - [ 0.44999869355349, -0.00762883568197 ] + - # atom 2 + - [ 0.21425682929886, -0.12370123807126 ] + - [ -0.43149710954516, 0.22370783447837 ] + - [ 0.38589571687357, -0.23160601290539 ] + - # 5 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ -0.65728098051493, 0.00000000000000 ] + - [ -0.12031927107194, -0.00519266725023 ] + - [ 0.23122501266426, -0.00363729536822 ] + - # atom 2 + - [ -0.56922178231975, 0.32864034925051 ] + - [ -0.10679583311637, 0.05566262990117 ] + - [ 0.19842800213592, -0.11876244556567 ] + - # 6 + frequency: 1091.0078782860 + eigenvector: + - # atom 1 + - [ 0.08230364182817, 0.00000000000000 ] + - [ 0.49864954136270, 0.02469828280429 ] + - [ 0.49389022559422, -0.00611554248696 ] + - # atom 2 + - [ 0.07127701406502, -0.04115180325742 ] + - [ 0.44419212122244, -0.22793533254465 ] + - [ 0.42466352859564, -0.25224121972172 ] + +- q-position: [ 0.8333333, 0.8333333, 0.5000000 ] + dynamical_matrix: + - [ -0.2182332932, 0.0000000000, 0.6178272414, 0.0000000000, -0.2658261533, 0.0000000000, 0.0000000000, 0.0000000000, 0.7071069126, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ -0.2351707181, 0.0998817833, 0.1879162463, 0.0135424560, 0.6298170977, -0.0505241192, -0.4164473498, 0.0186348804, 0.0000000000, 0.0000000000, 0.5585645216, 0.1192904318 ] + - [ 0.0933474707, 0.6151249112, 0.0079580267, 0.2876283541, -0.0581389005, 0.1635049710, 0.5101218779, -0.2569050440, 0.0000000000, -0.0000000000, 0.4075827682, -0.0874753734 ] + - [ 0.0564829535, -0.2107972524, -0.1599055161, 0.5967755104, 0.0688008967, -0.2567684422, 0.0000000000, 0.0000000000, 0.1830126679, -0.6830125750, 0.0000000000, -0.0000000000 ] + - [ -0.0356117466, -0.2530088720, -0.0617173344, 0.1780081761, -0.1142061507, 0.6214334357, -0.0897845598, 0.4070801611, 0.0000000000, -0.0000000000, 0.2597927484, -0.5086570724 ] + - [ -0.6183253711, -0.0690393350, -0.2798874485, -0.0667568573, -0.1428862726, -0.0984761025, -0.1161219164, -0.5592316067, 0.0000000000, -0.0000000000, 0.0209954527, -0.4163348601 ] + band: + - # 1 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ -0.21823329316996, 0.00000000000000 ] + - [ -0.23517071812130, 0.09988178331586 ] + - [ 0.09334747068650, 0.61512491120088 ] + - # atom 2 + - [ 0.05648295353539, -0.21079725235651 ] + - [ -0.03561174661315, -0.25300887201358 ] + - [ -0.61832537110427, -0.06903933503374 ] + - # 2 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ 0.61782724139019, 0.00000000000000 ] + - [ 0.18791624630651, 0.01354245601978 ] + - [ 0.00795802667184, 0.28762835409257 ] + - # atom 2 + - [ -0.15990551607157, 0.59677551039213 ] + - [ -0.06171733438177, 0.17800817609524 ] + - [ -0.27988744845504, -0.06675685726707 ] + - # 3 + frequency: 644.4479832033 + eigenvector: + - # atom 1 + - [ -0.26582615326503, 0.00000000000000 ] + - [ 0.62981709769461, -0.05052411920872 ] + - [ -0.05813890048667, 0.16350497096889 ] + - # atom 2 + - [ 0.06880089671592, -0.25676844215117 ] + - [ -0.11420615065612, 0.62143343570059 ] + - [ -0.14288627257162, -0.09847610253915 ] + - # 4 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.41644734977284, 0.01863488044248 ] + - [ 0.51012187785294, -0.25690504398039 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.08978455975213, 0.40708016113522 ] + - [ -0.11612191642509, -0.55923160674027 ] + - # 5 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ 0.70710691255898, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ 0.18301266788981, -0.68301257499636 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 6 + frequency: 1116.2166497435 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.55856452158888, 0.11929043175780 ] + - [ 0.40758276821589, -0.08747537342243 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.25979274843615, -0.50865707240884 ] + - [ 0.02099545271500, -0.41633486008867 ] + +- q-position: [ 0.8333333, 0.8333333, 0.6666667 ] + dynamical_matrix: + - [ -0.0145989038, 0.0000000000, -0.6856152392, 0.0000000000, -0.1723905218, 0.0000000000, 0.0219292556, 0.0000000000, -0.5398160746, 0.0000000000, 0.4561993393, 0.0000000000 ] + - [ -0.6568884395, 0.0094305512, 0.0765795946, 0.0056568326, -0.2489364586, -0.0232964452, 0.4995713704, -0.3139490401, -0.1460050723, -0.2029340582, -0.1967804544, -0.2250384626 ] + - [ -0.0386818892, -0.2582616935, -0.0060184976, -0.1549159888, 0.0272119766, 0.6379880937, -0.1799328787, -0.3449751250, 0.3104430614, -0.2229890624, 0.3759934180, -0.2472779396 ] + - [ -0.0000000000, -0.0145989074, -0.0000000000, -0.6856154090, -0.0000000000, -0.1723905645, -0.0000000000, -0.0219292502, 0.0000000000, 0.5398159409, -0.0000000000, -0.4561992263 ] + - [ -0.0094305536, -0.6568886022, -0.0056568340, 0.0765796136, 0.0232964510, -0.2489365203, -0.3139489623, -0.4995712466, -0.2029340079, 0.1460050361, -0.2250384068, 0.1967804056 ] + - [ 0.2582617575, -0.0386818988, 0.1549160272, -0.0060184991, -0.6379882517, 0.0272119834, -0.3449750396, 0.1799328342, -0.2229890072, -0.3104429845, -0.2472778783, -0.3759933249 ] + band: + - # 1 + frequency: 455.6935390447 + eigenvector: + - # atom 1 + - [ -0.01459890375826, 0.00000000000000 ] + - [ -0.65688843951912, 0.00943055122833 ] + - [ -0.03868188920214, -0.25826169349584 ] + - # atom 2 + - [ -0.00000000000001, -0.01459890737468 ] + - [ -0.00943055356479, -0.65688860224240 ] + - [ 0.25826175747197, -0.03868189878448 ] + - # 2 + frequency: 455.6935390447 + eigenvector: + - # atom 1 + - [ -0.68561523915223, 0.00000000000000 ] + - [ 0.07657959464608, 0.00565683260673 ] + - [ -0.00601849759799, -0.15491598884059 ] + - # atom 2 + - [ -0.00000000000036, -0.68561540899167 ] + - [ -0.00565683400799, 0.07657961361625 ] + - [ 0.15491602721611, -0.00601849908897 ] + - # 3 + frequency: 455.6935390447 + eigenvector: + - # atom 1 + - [ -0.17239052175845, 0.00000000000000 ] + - [ -0.24893645863623, -0.02329644524138 ] + - [ 0.02721197662021, 0.63798809368037 ] + - # atom 2 + - [ -0.00000000000009, -0.17239056446273 ] + - [ 0.02329645101221, -0.24893652030236 ] + - [ -0.63798825172167, 0.02721198336145 ] + - # 4 + frequency: 1205.6517783724 + eigenvector: + - # atom 1 + - [ 0.02192925562426, 0.00000000000000 ] + - [ 0.49957137039937, -0.31394904006643 ] + - [ -0.17993287872923, -0.34497512501304 ] + - # atom 2 + - [ -0.00000000000001, -0.02192925019199 ] + - [ -0.31394896229579, -0.49957124664627 ] + - [ -0.34497503955632, 0.17993283415676 ] + - # 5 + frequency: 1205.6517783724 + eigenvector: + - # atom 1 + - [ -0.53981607461972, 0.00000000000000 ] + - [ -0.14600507228611, -0.20293405819567 ] + - [ 0.31044306139515, -0.22298906243103 ] + - # atom 2 + - [ 0.00000000000028, 0.53981594089743 ] + - [ -0.20293400792513, 0.14600503611810 ] + - [ -0.22298900719273, -0.31044298449262 ] + - # 6 + frequency: 1205.6517783724 + eigenvector: + - # atom 1 + - [ 0.45619933931239, 0.00000000000000 ] + - [ -0.19678045438517, -0.22503846258077 ] + - [ 0.37599341802348, -0.24727793958285 ] + - # atom 2 + - [ -0.00000000000024, -0.45619922630349 ] + - [ -0.22503840683454, 0.19678040563919 ] + - [ -0.24727787832779, -0.37599332488293 ] + +- q-position: [ 0.8333333, 0.8333333, 0.8333333 ] + dynamical_matrix: + - [ 0.5909518208, 0.0000000000, 0.3064336832, 0.0000000000, -0.2384832075, 0.0000000000, 0.0854499035, 0.0000000000, -0.0215174945, 0.0000000000, 0.7015949077, 0.0000000000 ] + - [ -0.2690960556, 0.0001250174, 0.0101823412, -0.0070508759, -0.6537256576, -0.0087500776, 0.6653102346, 0.0589506062, 0.0583849916, 0.2102353358, -0.0792400230, -0.0007320263 ] + - [ 0.0408785502, -0.2769333564, -0.0997362075, 0.6292833930, -0.0268584099, 0.1223539260, -0.1826999517, 0.1149185033, 0.5302827891, 0.4131943374, 0.0385151744, -0.0013239380 ] + - [ 0.0113665632, 0.5908426183, 0.0058940470, 0.3063770571, -0.0045870651, -0.2384391381, -0.0016435711, -0.0854340780, 0.0004138745, 0.0215135094, -0.0134947035, -0.7014649703 ] + - [ -0.0053008771, -0.2690439245, 0.0072454235, 0.0100448407, -0.0038255153, -0.6537731571, 0.0461428960, -0.6663208923, 0.2090734038, -0.0624179130, 0.0007922375, 0.0792394276 ] + - [ 0.2776684532, 0.0355443683, -0.6310854666, -0.0876139318, -0.1228479197, -0.0245000507, 0.1184113301, 0.1804557355, 0.4029181819, -0.5381320927, -0.0020645061, -0.0384825763 ] + band: + - # 1 + frequency: 286.1990244817 + eigenvector: + - # atom 1 + - [ 0.59095182075631, 0.00000000000000 ] + - [ -0.26909605558036, 0.00012501744513 ] + - [ 0.04087855020195, -0.27693335635652 ] + - # atom 2 + - [ 0.01136656321162, 0.59084261834769 ] + - [ -0.00530087707719, -0.26904392450126 ] + - [ 0.27766845322918, 0.03554436825030 ] + - # 2 + frequency: 286.1990244817 + eigenvector: + - # atom 1 + - [ 0.30643368320899, 0.00000000000000 ] + - [ 0.01018234121594, -0.00705087588067 ] + - [ -0.09973620748971, 0.62928339301955 ] + - # atom 2 + - [ 0.00589404704076, 0.30637705711002 ] + - [ 0.00724542347052, 0.01004484072989 ] + - [ -0.63108546656817, -0.08761393178593 ] + - # 3 + frequency: 286.1990244817 + eigenvector: + - # atom 1 + - [ -0.23848320754876, 0.00000000000000 ] + - [ -0.65372565759872, -0.00875007762847 ] + - [ -0.02685840988337, 0.12235392603992 ] + - # atom 2 + - [ -0.00458706506741, -0.23843913806667 ] + - [ -0.00382551530260, -0.65377315706162 ] + - [ -0.12284791972946, -0.02450005072680 ] + - # 4 + frequency: 1256.7191136468 + eigenvector: + - # atom 1 + - [ 0.08544990352285, 0.00000000000000 ] + - [ 0.66531023463942, 0.05895060617044 ] + - [ -0.18269995171972, 0.11491850330889 ] + - # atom 2 + - [ -0.00164357109212, -0.08543407795587 ] + - [ 0.04614289603158, -0.66632089231046 ] + - [ 0.11841133005770, 0.18045573549003 ] + - # 5 + frequency: 1256.7191136468 + eigenvector: + - # atom 1 + - [ -0.02151749451727, 0.00000000000000 ] + - [ 0.05838499162815, 0.21023533579585 ] + - [ 0.53028278906542, 0.41319433738026 ] + - # atom 2 + - [ 0.00041387445164, 0.02151350941563 ] + - [ 0.20907340378951, -0.06241791303185 ] + - [ 0.40291818186435, -0.53813209274980 ] + - # 6 + frequency: 1256.7191136468 + eigenvector: + - # atom 1 + - [ 0.70159490767441, 0.00000000000000 ] + - [ -0.07924002300662, -0.00073202630027 ] + - [ 0.03851517443872, -0.00132393796111 ] + - # atom 2 + - [ -0.01349470345894, -0.70146497028717 ] + - [ 0.00079223751413, 0.07923942755802 ] + - [ -0.00206450609094, -0.03848257626694 ] + diff --git a/3_epc/displacements/sc_size.conf b/3_epc/displacements/sc_size.conf new file mode 100644 index 0000000000000000000000000000000000000000..162a51774b8c5be3e2a754c7e8473b82a78c33f3 --- /dev/null +++ b/3_epc/displacements/sc_size.conf @@ -0,0 +1,2 @@ +QPOINTS = 0.0 0.0 0.0 0.0 0.0 0.166666666667 0.0 0.0 0.333333333333 0.0 0.0 0.5 0.0 0.0 0.666666666667 0.0 0.0 0.833333333333 0.0 0.166666666667 0.0 0.0 0.166666666667 0.166666666667 0.0 0.166666666667 0.333333333333 0.0 0.166666666667 0.5 0.0 0.166666666667 0.666666666667 0.0 0.166666666667 0.833333333333 0.0 0.333333333333 0.0 0.0 0.333333333333 0.166666666667 0.0 0.333333333333 0.333333333333 0.0 0.333333333333 0.5 0.0 0.333333333333 0.666666666667 0.0 0.333333333333 0.833333333333 0.0 0.5 0.0 0.0 0.5 0.166666666667 0.0 0.5 0.333333333333 0.0 0.5 0.5 0.0 0.5 0.666666666667 0.0 0.5 0.833333333333 0.0 0.666666666667 0.0 0.0 0.666666666667 0.166666666667 0.0 0.666666666667 0.333333333333 0.0 0.666666666667 0.5 0.0 0.666666666667 0.666666666667 0.0 0.666666666667 0.833333333333 0.0 0.833333333333 0.0 0.0 0.833333333333 0.166666666667 0.0 0.833333333333 0.333333333333 0.0 0.833333333333 0.5 0.0 0.833333333333 0.666666666667 0.0 0.833333333333 0.833333333333 0.166666666667 0.0 0.0 0.166666666667 0.0 0.166666666667 0.166666666667 0.0 0.333333333333 0.166666666667 0.0 0.5 0.166666666667 0.0 0.666666666667 0.166666666667 0.0 0.833333333333 0.166666666667 0.166666666667 0.0 0.166666666667 0.166666666667 0.166666666667 0.166666666667 0.166666666667 0.333333333333 0.166666666667 0.166666666667 0.5 0.166666666667 0.166666666667 0.666666666667 0.166666666667 0.166666666667 0.833333333333 0.166666666667 0.333333333333 0.0 0.166666666667 0.333333333333 0.166666666667 0.166666666667 0.333333333333 0.333333333333 0.166666666667 0.333333333333 0.5 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0.333333333333 0.833333333333 0.5 0.333333333333 0.833333333333 0.666666666667 0.333333333333 0.833333333333 0.833333333333 0.5 0.0 0.0 0.5 0.0 0.166666666667 0.5 0.0 0.333333333333 0.5 0.0 0.5 0.5 0.0 0.666666666667 0.5 0.0 0.833333333333 0.5 0.166666666667 0.0 0.5 0.166666666667 0.166666666667 0.5 0.166666666667 0.333333333333 0.5 0.166666666667 0.5 0.5 0.166666666667 0.666666666667 0.5 0.166666666667 0.833333333333 0.5 0.333333333333 0.0 0.5 0.333333333333 0.166666666667 0.5 0.333333333333 0.333333333333 0.5 0.333333333333 0.5 0.5 0.333333333333 0.666666666667 0.5 0.333333333333 0.833333333333 0.5 0.5 0.0 0.5 0.5 0.166666666667 0.5 0.5 0.333333333333 0.5 0.5 0.5 0.5 0.5 0.666666666667 0.5 0.5 0.833333333333 0.5 0.666666666667 0.0 0.5 0.666666666667 0.166666666667 0.5 0.666666666667 0.333333333333 0.5 0.666666666667 0.5 0.5 0.666666666667 0.666666666667 0.5 0.666666666667 0.833333333333 0.5 0.833333333333 0.0 0.5 0.833333333333 0.166666666667 0.5 0.833333333333 0.333333333333 0.5 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0.833333333333 0.333333333333 0.5 0.833333333333 0.333333333333 0.666666666667 0.833333333333 0.333333333333 0.833333333333 0.833333333333 0.5 0.0 0.833333333333 0.5 0.166666666667 0.833333333333 0.5 0.333333333333 0.833333333333 0.5 0.5 0.833333333333 0.5 0.666666666667 0.833333333333 0.5 0.833333333333 0.833333333333 0.666666666667 0.0 0.833333333333 0.666666666667 0.166666666667 0.833333333333 0.666666666667 0.333333333333 0.833333333333 0.666666666667 0.5 0.833333333333 0.666666666667 0.666666666667 0.833333333333 0.666666666667 0.833333333333 0.833333333333 0.833333333333 0.0 0.833333333333 0.833333333333 0.166666666667 0.833333333333 0.833333333333 0.333333333333 0.833333333333 0.833333333333 0.5 0.833333333333 0.833333333333 0.666666666667 0.833333333333 0.833333333333 0.833333333333 +WRITEDM = .TRUE. \ No newline at end of file diff --git a/3_epc/epc_comparison_ml.png b/3_epc/epc_comparison_ml.png new file mode 100644 index 0000000000000000000000000000000000000000..b90056071b839a12a45fd8e0c19479225587d510 --- /dev/null +++ b/3_epc/epc_comparison_ml.png @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:72801303607e0893746ca7a90e2a81e4ad51ae6260ac1b71bf9cbfcc1db3c9e7 +size 164755 diff --git a/3_epc/epc_comparison_slides.py b/3_epc/epc_comparison_slides.py new file mode 100644 index 0000000000000000000000000000000000000000..2191955e4c3abfe4fe0a2d96247c945e59c97a75 --- /dev/null +++ b/3_epc/epc_comparison_slides.py @@ -0,0 +1,143 @@ +#!/usr/bin/env python +"""EPC comparison plot for slides - APS style. + +2 subplots: + 1. AO (HPRO) vs ML (E3_AO) + 2. DFT vs ML (E3_AO) + +Each subplot colors points by transition type: + occ-occ, occ-cond (mixed), cond-cond + +xlim/ylim start from 0 (plotting |g| magnitudes). +Output: pictures_ml/deep_h_epc.png +""" +import os +import numpy as np +import matplotlib +matplotlib.use('Agg') +import matplotlib.pyplot as plt + +SCRIPT_DIR = os.path.dirname(os.path.abspath(__file__)) +DISP_DIR = os.path.join(SCRIPT_DIR, 'displacements') +OUT_PATH = '/home/apolyukhin/git/aps_slides/random_slides/pictures_ml/deep_h_epc.png' + +N_OCC = 4 +NK = 216 + +# ============================================================================= +# APS slides style +# ============================================================================= +marp_text_color = "#575279" +color_vv = "mediumseagreen" # occ-occ (pbe) +color_vc = "#b4637a" # occ-cond (hse) +color_cc = "#ea9d34" # cond-cond (kcw) +alpha = 0.4 +legend_alpha = 0.5 +fontsize = 22 + +plt.rcParams.update({ + 'font.size': fontsize, + 'mathtext.fontset': 'cm', + 'text.color': marp_text_color, + 'axes.labelcolor': marp_text_color, + 'xtick.color': marp_text_color, + 'ytick.color': marp_text_color, + 'axes.edgecolor': marp_text_color, + 'axes.labelpad': 10, +}) + + +# ============================================================================= +# Data loading +# ============================================================================= + +def parse_epc_dir(dir_path, nk=NK): + g = {} + for ik in range(1, nk + 1): + fn = os.path.join(dir_path, f'comparison_{ik}_1.txt') + if not os.path.isfile(fn): + continue + with open(fn) as f: + for line in f: + cols = line.split() + if len(cols) < 8: + continue + i, j, nu = int(cols[0]), int(cols[1]), int(cols[2]) + g[(ik, i, j, nu)] = float(cols[7]) + return g + + +out_dft_dir = os.path.join(DISP_DIR, 'out_dft') +out_hpro_dir = os.path.join(DISP_DIR, 'out_hpro_ao') +out_e3_dir = os.path.join(DISP_DIR, 'out_e3_ao') + +print('Loading EPC data...') +g_dft = parse_epc_dir(out_dft_dir) +g_hpro = parse_epc_dir(out_hpro_dir) +g_e3 = parse_epc_dir(out_e3_dir) +print(f' DFT: {len(g_dft)} HPRO: {len(g_hpro)} E3: {len(g_e3)}') + +# Use optical modes (nu >= 4) with non-negligible DFT value +optical_keys = [k for k in g_dft if k[3] >= 4 and abs(g_dft[k]) > 1e-4] + +g_dft_arr = np.array([g_dft[k] for k in optical_keys]) * 1000 # meV +g_hpro_arr = np.array([g_hpro.get(k, 0.0) for k in optical_keys]) * 1000 +g_e3_arr = np.array([g_e3.get(k, 0.0) for k in optical_keys]) * 1000 + +# Transition type masks — standard (for AO vs ML panel) +is_vv = np.array([k[1] <= N_OCC and k[2] <= N_OCC for k in optical_keys]) +is_cc = np.array([k[1] > N_OCC and k[2] > N_OCC for k in optical_keys]) +is_vc = ~is_vv & ~is_cc + +cats_ao_ml = [ + ('occ-occ', is_vv, color_vv), + ('occ-cond', is_vc, color_vc), + ('cond-cond',is_cc, color_cc), +] + +# Transition type masks — DFT vs ML: cond-cond restricted to 1st cond band only +N_OCC1 = N_OCC + 1 +is_cc1 = np.array([k[1] == N_OCC1 and k[2] == N_OCC1 for k in optical_keys]) + +cats_dft_ml = [ + ('occ-occ', is_vv, color_vv), + ('occ-cond', is_vc, color_vc), + ('1st cond-cond', is_cc1, color_cc), +] + + +# ============================================================================= +# Plot +# ============================================================================= + +def plot_panel(ax, g_x, g_y, label_x, label_y, cats): + x_abs = np.abs(g_x) + y_abs = np.abs(g_y) + lim = max(x_abs.max(), y_abs.max()) * 1.05 + + for cat_label, mask, color in cats: + if not mask.any(): + continue + mae = np.mean(np.abs(g_y[mask] - g_x[mask])) + ax.scatter(x_abs[mask], y_abs[mask], s=4, alpha=alpha, color=color, + label=f'{cat_label} (MAE={mae:.1f} meV)', rasterized=True) + + ax.plot([0, lim], [0, lim], '--', color=marp_text_color, lw=1.0, alpha=0.6) + ax.set_xlim(0, lim) + ax.set_ylim(0, lim) + ax.set_aspect('equal') + ax.set_xlabel(f'|g| {label_x} (meV)') + ax.set_ylabel(f'|g| {label_y} (meV)') + ax.legend(loc='upper left', framealpha=legend_alpha, fontsize=0.65*fontsize) + + +fig, axes = plt.subplots(1, 2, figsize=(14, 6), facecolor='none') +for ax in axes: + ax.set_facecolor('none') + +plot_panel(axes[0], g_hpro_arr, g_e3_arr, 'AO', 'ML', cats_ao_ml) +plot_panel(axes[1], g_dft_arr, g_e3_arr, 'DFT', 'ML', cats_dft_ml) + +plt.tight_layout() +plt.savefig(OUT_PATH, dpi=300, transparent=True, bbox_inches='tight') +print(f'Saved: {OUT_PATH}') diff --git a/3_epc/epc_distribution_slides.py b/3_epc/epc_distribution_slides.py new file mode 100644 index 0000000000000000000000000000000000000000..b77243ec7d471aef710a986d773ca19d3da9e606 --- /dev/null +++ b/3_epc/epc_distribution_slides.py @@ -0,0 +1,142 @@ +#!/usr/bin/env python +"""EPC relative error distribution for slides - APS style. + +Two separate figures: + 1. AO vs ML: deep_h_epc_distribution.png + 2. DFT vs ML: deep_h_epc_distribution_dft_ml.png + +x-axis: reduced index (sorted by |g_ref| descending) +y-axis: relative error |g_ml - g_ref| / |g_ref| + +Points colored by transition type: occ-occ, occ-cond, cond-cond +""" +import os +import numpy as np +import matplotlib +matplotlib.use('Agg') +import matplotlib.pyplot as plt + +SCRIPT_DIR = os.path.dirname(os.path.abspath(__file__)) +DISP_DIR = os.path.join(SCRIPT_DIR, 'displacements') +OUT_AO_ML = '/home/apolyukhin/git/aps_slides/random_slides/pictures_ml/deep_h_epc_distribution.png' +OUT_DFT_ML = '/home/apolyukhin/git/aps_slides/random_slides/pictures_ml/deep_h_epc_distribution_dft_ml.png' + +N_OCC = 4 +NK = 216 + +# ============================================================================= +# APS slides style +# ============================================================================= +marp_text_color = "#575279" +color_vv = "mediumseagreen" +color_vc = "#b4637a" +color_cc = "#ea9d34" +alpha = 0.3 +legend_alpha = 0.5 +fontsize = 22 + +plt.rcParams.update({ + 'font.size': fontsize, + 'mathtext.fontset': 'cm', + 'text.color': marp_text_color, + 'axes.labelcolor': marp_text_color, + 'xtick.color': marp_text_color, + 'ytick.color': marp_text_color, + 'axes.edgecolor': marp_text_color, + 'axes.labelpad': 10, +}) + + +# ============================================================================= +# Data loading +# ============================================================================= + +def parse_epc_dir(dir_path, nk=NK): + g = {} + for ik in range(1, nk + 1): + fn = os.path.join(dir_path, f'comparison_{ik}_1.txt') + if not os.path.isfile(fn): + continue + with open(fn) as f: + for line in f: + cols = line.split() + if len(cols) < 8: + continue + i, j, nu = int(cols[0]), int(cols[1]), int(cols[2]) + g[(ik, i, j, nu)] = float(cols[7]) + return g + + +print('Loading EPC data...') +g_dft = parse_epc_dir(os.path.join(DISP_DIR, 'out_dft')) +g_hpro = parse_epc_dir(os.path.join(DISP_DIR, 'out_hpro_ao')) +g_e3 = parse_epc_dir(os.path.join(DISP_DIR, 'out_e3_ao')) + +# Optical modes with non-negligible DFT value, up to first conduction band +N_OCC1 = N_OCC + 1 +optical_keys = [k for k in g_dft if k[3] >= 4 and abs(g_dft[k]) > 1e-4 + and k[1] <= N_OCC1 and k[2] <= N_OCC1] + +g_dft_arr = np.array([g_dft[k] for k in optical_keys]) * 1000 +g_hpro_arr = np.array([g_hpro.get(k, 0.0) for k in optical_keys]) * 1000 +g_e3_arr = np.array([g_e3.get(k, 0.0) for k in optical_keys]) * 1000 + +is_vv = np.array([k[1] <= N_OCC and k[2] <= N_OCC for k in optical_keys]) +is_cc = np.array([k[1] > N_OCC and k[2] > N_OCC for k in optical_keys]) +is_vc = ~is_vv & ~is_cc + +cats = [ + ('occ-occ', is_vv, color_vv), + ('occ-cond', is_vc, color_vc), + ('cond-cond', is_cc, color_cc), +] + + +# ============================================================================= +# Plot +# ============================================================================= + +def make_plot(g_ref, g_ml, label_ref, label_ml, out_path, + clip_pct=99, rect_x_min=50.0, rect_face_alpha=0.15, rect_edge_lw=1.5): + abs_err = np.abs(g_ml - g_ref) / np.abs(g_ref) * 100 + + clip_val = np.percentile(abs_err, clip_pct) + x = np.abs(g_ref) + y = np.minimum(abs_err, clip_val) + + fig, ax = plt.subplots(figsize=(10, 5.5), facecolor='none') + ax.set_facecolor('none') + + ax.scatter(x, y, s=2, alpha=alpha, color=marp_text_color, rasterized=True) + + # Colored rectangle: x >= rect_x_min, height = max error for those points + x_max = x.max() * 1.02 + mask_sig = x >= rect_x_min + P = abs_err[mask_sig].max() + from matplotlib.patches import Rectangle + import matplotlib.colors as mcolors + rgb = mcolors.to_rgb(color_vv) + rect = Rectangle((rect_x_min, 0), x_max - rect_x_min, P, + linewidth=rect_edge_lw, + edgecolor=(*rgb, 1.0), + facecolor=(*rgb, rect_face_alpha), + zorder=0, + label=f'$\\forall\\,|g|>{rect_x_min:.0f}$ meV, $|\\delta g|<{P:.1f}\\%$') + ax.add_patch(rect) + + ax.set_xlabel(f'$|g_{{\\rm {label_ref}}}|$ (meV)') + ax.set_ylabel(f'$|g_{{\\rm {label_ml}}}-g_{{\\rm {label_ref}}}|/|g_{{\\rm {label_ref}}}|$ (%)') + ax.set_xlim(0, x_max) + ax.set_ylim(0, clip_val * 1.05) + ax.legend(loc='upper right', framealpha=legend_alpha, fontsize=0.7*fontsize) + + + plt.tight_layout() + plt.savefig(out_path, dpi=300, transparent=True, bbox_inches='tight') + plt.close(fig) + print(f'Saved: {out_path}') + + +make_plot(g_hpro_arr, g_e3_arr, 'AO', 'ML', OUT_AO_ML) +make_plot(g_dft_arr, g_e3_arr, 'DFT', 'ML', OUT_DFT_ML, + rect_face_alpha=0.18, rect_edge_lw=2.5) diff --git a/3_epc/epc_error_dist_ml.png b/3_epc/epc_error_dist_ml.png new file mode 100644 index 0000000000000000000000000000000000000000..c5673476333df83ab6039a230e1e7bf41ccef1b0 --- /dev/null +++ b/3_epc/epc_error_dist_ml.png @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:52fe4ef1c853d1325858447a0a9d1b7376c30e43ced84e5c8c894413e00a1cd2 +size 139415 diff --git a/3_epc/epc_per_kpoint_ml.png b/3_epc/epc_per_kpoint_ml.png new file mode 100644 index 0000000000000000000000000000000000000000..9da3560fdf0174f1038a175391a2c062230e3f75 --- /dev/null +++ b/3_epc/epc_per_kpoint_ml.png @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:35d5befb7dc10d8399a8f1f9122ce0194ff2f02eaa2c03f4ed38c4696795701b +size 80153 diff --git a/3_epc/ml_epc.py b/3_epc/ml_epc.py new file mode 100644 index 0000000000000000000000000000000000000000..bb4e4fc92d8284e594110d5be3846f39ad2cb6b9 --- /dev/null +++ b/3_epc/ml_epc.py @@ -0,0 +1,569 @@ +#!/usr/bin/env python +""" +Compute AO brackets (U/V matrices + eigenvalues) for EPC from HPRO and DeepH-E3. + +Pipeline: + 1. HPRO reconstruction for each EPC structure (scf_0 + group_1..12) + 2. DeepH-E3 inference on each structure + 3. AO bracket computation: U[n,m](k) = c_n^{d,dag} · S^{d,0}(k) · c_m^0(k) + 4. Save ao_brackets_hpro.npz and ao_brackets_e3.npz in displacements/scf_0/ + +Run after diamond.jl (create + run steps), before diamond_ml.jl. + +Usage: + python ml_epc.py [--hpro] [--e3] [--brackets] (default: all steps) + python ml_epc.py --hpro # only HPRO reconstruction + python ml_epc.py --e3 # only DeepH-E3 inference + python ml_epc.py --brackets # only AO bracket computation +""" +import argparse +import glob +import json +import os +import subprocess +import sys + +import h5py +import numpy as np +from ase.io import read as ase_read +from scipy import linalg as la + +SCRIPT_DIR = os.path.dirname(os.path.abspath(__file__)) +DISP_DIR = os.path.join(SCRIPT_DIR, 'displacements') +DIAMOND_DIR = os.path.dirname(SCRIPT_DIR) +AOBASIS_DIR = os.path.join(DIAMOND_DIR, 'aobasis') +PSEUDOS_DIR = os.path.join(DIAMOND_DIR, 'pseudos') +PARAMS_PATH = os.path.join(DIAMOND_DIR, '1_data_prepare', 'params.json') +RESULTS_DIR = os.path.join(DIAMOND_DIR, '2_training', 'hamiltonian', 'results') + +NATOMS = 2 +NBANDS = 8 +K_MESH = (6, 6, 6) + +# FCC lattice vectors (Angstrom), rows = a1, a2, a3 +_b = 3.567 / 2.0 +LAT_MAT = np.array([[0, _b, _b], [_b, 0, _b], [_b, _b, 0]]) +LAT_INV = np.linalg.inv(LAT_MAT) + + +# ============================================================ +# Helpers: H(R) construction and diagonalization +# ============================================================ + +def generate_kgrid(n1, n2, n3): + kpts = [] + for i in range(n1): + for j in range(n2): + for k in range(n3): + kpts.append([i / n1, j / n2, k / n3]) + return np.array(kpts) + + +KGRID = generate_kgrid(*K_MESH) +NK = len(KGRID) + + +def read_h5_dict(fn): + """Read DeePH/HPRO HDF5 file → dict {(R0,R1,R2,ia,ja): ndarray}.""" + d = {} + with h5py.File(fn, 'r') as f: + for key in f.keys(): + nk = tuple(map(int, key[1:-1].split(','))) + d[nk] = np.array(f[key]) + return d + + +def get_orbital_info(aodir): + """Return (site_norbits, norbits, csum) from orbital_types.dat.""" + with open(os.path.join(aodir, 'orbital_types.dat')) as f: + site_norbits = np.array( + [sum(2 * l + 1 for l in map(int, line.split())) for line in f] + ) + norbits = int(sum(site_norbits)) + csum = np.cumsum(site_norbits) + return site_norbits, norbits, csum + + +def build_HR(h5d, s5d, site_norbits, norbits, csum): + """Assemble full H(R) and S(R) matrices from HDF5 dicts.""" + H_R, S_R = {}, {} + for key in h5d: + R, ai, aj = key[:3], key[3] - 1, key[4] - 1 + if R not in H_R: + H_R[R] = np.zeros((norbits, norbits), dtype=np.complex128) + S_R[R] = np.zeros((norbits, norbits), dtype=np.complex128) + i0 = csum[ai] - site_norbits[ai] + j0 = csum[aj] - site_norbits[aj] + ni, nj = site_norbits[ai], site_norbits[aj] + H_R[R][i0:i0 + ni, j0:j0 + nj] = h5d[key] + if key in s5d: + S_R[R][i0:i0 + ni, j0:j0 + nj] = s5d[key] + return H_R, S_R + + +def build_Hk_Sk(H_R, S_R, kf, norbits): + """Fourier-transform H(R), S(R) to k-space with Hermitianization.""" + Hk = np.zeros((norbits, norbits), dtype=np.complex128) + Sk = np.zeros((norbits, norbits), dtype=np.complex128) + for R in H_R: + ph = np.exp(2j * np.pi * np.dot(kf, R)) + Hk += H_R[R] * ph + if R in S_R: + Sk += S_R[R] * ph + return 0.5 * (Hk + Hk.conj().T), 0.5 * (Sk + Sk.conj().T) + + +def compute_eigenvectors(H_R, S_R, kpts, norbits, nbands=NBANDS): + """Solve generalized eigenproblem at each k-point, return (eigs, evecs) lists.""" + all_eigs, all_evecs = [], [] + for kf in kpts: + Hk, Sk = build_Hk_Sk(H_R, S_R, kf, norbits) + eigs, evecs = la.eigh(Hk, Sk) + idx = np.argsort(np.real(eigs)) + all_eigs.append(np.real(eigs[idx[:nbands]])) + all_evecs.append(evecs[:, idx[:nbands]]) + return all_eigs, all_evecs + + +def build_cross_overlap_R(S0_raw, Sd_raw, displaced_atom_1based, site_norbits, norbits, csum): + """Build S^{d,0}(R): use displaced-atom rows from Sd, others from S0.""" + S_cross = {} + all_keys = set(S0_raw.keys()) | set(Sd_raw.keys()) + for key in all_keys: + R = key[:3] + ai, aj = key[3] - 1, key[4] - 1 + if R not in S_cross: + S_cross[R] = np.zeros((norbits, norbits), dtype=np.complex128) + i0 = csum[ai] - site_norbits[ai] + j0 = csum[aj] - site_norbits[aj] + ni, nj = site_norbits[ai], site_norbits[aj] + if key[3] == displaced_atom_1based: + if key in Sd_raw: + S_cross[R][i0:i0 + ni, j0:j0 + nj] = Sd_raw[key] + else: + if key in S0_raw: + S_cross[R][i0:i0 + ni, j0:j0 + nj] = S0_raw[key] + return S_cross + + +_ORBPAIR_CACHE = None + + +def _get_orbpairs(): + """Initialize (and cache) HPRO OrbPair objects for Carbon DZP basis.""" + global _ORBPAIR_CACHE + if _ORBPAIR_CACHE is None: + from HPRO.orbutils import parse_siesta_ion, OrbPair, LinearRGD, grid_R2G + from HPRO.constants import AOFT_QGRID_DEN + ion_file = os.path.join(AOBASIS_DIR, 'C.ion') + norb_rad, phirgrids = parse_siesta_ion(ion_file) + Ecut = 50 # Hartree + grid_nq = int(np.sqrt(Ecut) * AOFT_QGRID_DEN) + gridQ = LinearRGD(0, np.sqrt(2 * Ecut), grid_nq) + phiQlist = [grid_R2G(gridQ, g) for g in phirgrids] + orbpairs = [] + for jorb in range(norb_rad): + for iorb in range(norb_rad): + r1, r2 = phirgrids[iorb].rcut, phirgrids[jorb].rcut + orbpairs.append(OrbPair(phiQlist[iorb], phiQlist[jorb], r1 + r2, index=1)) + orbslices = [0] + for g in phirgrids: + orbslices.append(orbslices[-1] + 2 * g.l + 1) + # Permutation: HPRO wiki → h5 (OpenMX) convention for Carbon ss*p^2d (13 orbs) + perm_full = np.array( + [0, 1] + + [2 + i for i in [2, 0, 1]] # p1: py,pz,px → px,py,pz + + [5 + i for i in [2, 0, 1]] # p2 + + [8 + i for i in [2, 4, 0, 3, 1]] # d: wiki → openmx + ) + _ORBPAIR_CACHE = (orbpairs, orbslices, perm_full, norb_rad) + return _ORBPAIR_CACHE + + +def _compute_overlap_block(Rvec_cart_bohr, orbpairs, orbslices, norb_rad): + """Compute nao×nao overlap at given inter-atomic vector (Bohr) via OrbPair.""" + nao = orbslices[-1] + S = np.zeros((nao, nao)) + Rv = np.array(Rvec_cart_bohr).reshape(1, 3) + idx = 0 + for jorb in range(norb_rad): + for iorb in range(norb_rad): + s1 = slice(orbslices[iorb], orbslices[iorb + 1]) + s2 = slice(orbslices[jorb], orbslices[jorb + 1]) + S[s1, s2] = orbpairs[idx].calc(Rv)[0] + idx += 1 + return S + + +def _get_delta_cart_ang(scf0_dir, struct_dir_d, atom_1based): + """Cartesian displacement (Ang) of atom_1based between two QE scf.in files.""" + s0 = ase_read(os.path.join(scf0_dir, 'scf.in'), format='espresso-in') + sd = ase_read(os.path.join(struct_dir_d, 'scf.in'), format='espresso-in') + return sd.get_positions()[atom_1based - 1] - s0.get_positions()[atom_1based - 1] + + +def build_cross_overlap_R_exact(S0_raw, Sd_raw, displaced_atom_1based, + site_norbits, norbits, csum, delta_cart_ang): + """ + Exact cross-overlap S^{d,0}(R): same as build_cross_overlap_R but replaces + the (kappa,kappa) blocks with OrbPair evaluated at R_cart - delta_cart. + + For the self-overlap block of the displaced atom: + S^{d,0}_{kk}(R) = + = OrbPair(R_cart - delta) + instead of OrbPair(R_cart) used in the approximate version. + """ + from HPRO.constants import bohr2ang + orbpairs, orbslices, perm_full, norb_rad = _get_orbpairs() + nao_per_atom = orbslices[-1] + P = np.eye(nao_per_atom)[perm_full] + + kappa = displaced_atom_1based + ai_kappa = kappa - 1 + i0 = csum[ai_kappa] - site_norbits[ai_kappa] + ni = site_norbits[ai_kappa] + delta_bohr = np.array(delta_cart_ang) / bohr2ang + + S_cross = build_cross_overlap_R(S0_raw, Sd_raw, kappa, site_norbits, norbits, csum) + + for R in list(S_cross.keys()): + key_kk = R + (kappa, kappa) + if key_kk not in S0_raw and key_kk not in Sd_raw: + continue + R_cart_bohr = np.array(R) @ LAT_MAT / bohr2ang + R_cross_bohr = R_cart_bohr - delta_bohr + S_wiki = _compute_overlap_block(R_cross_bohr, orbpairs, orbslices, norb_rad) + S_cross[R][i0:i0 + ni, i0:i0 + ni] = P @ S_wiki @ P.T + + return S_cross + + +def build_Sk_cross(S_cross_R, kf, norbits): + """Fourier-transform cross-overlap (no Hermitianization).""" + Sk = np.zeros((norbits, norbits), dtype=np.complex128) + for R in S_cross_R: + ph = np.exp(2j * np.pi * np.dot(kf, R)) + Sk += S_cross_R[R] * ph + return Sk + + +def compute_brackets(c_disp, c_undisp, S_cross_k, nbands=NBANDS): + """U[n,m] = c_n^{d,dag} · S^{d,0}(k) · c_m^0.""" + return c_disp[:, :nbands].conj().T @ S_cross_k @ c_undisp[:, :nbands] + + +# ============================================================ +# Step 1: HPRO reconstruction +# ============================================================ + +def run_hpro_for_structure(struct_dir, label): + """Run HPRO PW2AOkernel reconstruction for one EPC structure.""" + recon_dir = os.path.join(struct_dir, 'reconstruction') + aodir = os.path.join(recon_dir, 'aohamiltonian') + out_h5 = os.path.join(aodir, 'hamiltonians.h5') + + if os.path.exists(out_h5): + print(f' [{label}] HPRO already done') + return True + + # VSC is in outdir from ElectronPhonon.jl (outdir = "./tmp/") + vscdir = os.path.join(struct_dir, 'tmp') + if not os.path.exists(os.path.join(vscdir, 'VSC')): + print(f' [{label}] WARNING: VSC not found at {vscdir}/VSC — run diamond.jl first') + return False + + params = json.load(open(PARAMS_PATH)) + ecutwfn = params['hpro']['ecutwfn'] + + os.makedirs(recon_dir, exist_ok=True) + orig_dir = os.getcwd() + os.chdir(recon_dir) + try: + from HPRO import PW2AOkernel + print(f' [{label}] Running HPRO reconstruction...') + kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root=AOBASIS_DIR, + hrdata_interface='qe-bgw', + vscdir=vscdir, + upfdir=PSEUDOS_DIR, + ecutwfn=ecutwfn, + ) + kernel.run_pw2ao_rs('./aohamiltonian') + print(f' [{label}] HPRO done → {aodir}') + finally: + os.chdir(orig_dir) + return True + + +def run_all_hpro(): + struct_labels = [('scf_0', os.path.join(DISP_DIR, 'scf_0'))] + for i in range(1, NATOMS * 6 + 1): + struct_labels.append((f'group_{i}', os.path.join(DISP_DIR, f'group_{i}'))) + + print('=' * 60) + print('Step 1: HPRO reconstruction') + print('=' * 60) + for label, struct_dir in struct_labels: + if not os.path.isdir(struct_dir): + print(f' [{label}] not found — run diamond.jl (create + run) first') + continue + run_hpro_for_structure(struct_dir, label) + + +# ============================================================ +# Step 2: DeepH-E3 inference +# ============================================================ + +def find_latest_model(): + dirs = sorted(glob.glob(os.path.join(RESULTS_DIR, '*'))) + dirs = [d for d in dirs if os.path.isdir(d) + and os.path.exists(os.path.join(d, 'best_model.pkl'))] + return dirs[-1] if dirs else None + + +def run_e3_inference(struct_dir, label, model_dir, params): + """Run DeepH-E3 inference for one structure, output hamiltonians_pred_e3.h5.""" + aodir = os.path.join(struct_dir, 'reconstruction', 'aohamiltonian') + pred_h5 = os.path.join(aodir, 'hamiltonians_pred_e3.h5') + + if os.path.exists(pred_h5): + print(f' [{label}] DeepH-E3 prediction already exists') + return True + if not os.path.exists(os.path.join(aodir, 'hamiltonians.h5')): + print(f' [{label}] SKIP — no hamiltonians.h5 (run HPRO first)') + return False + + infer_dir = os.path.join(struct_dir, 'infer_e3') + dataset_dir = os.path.join(infer_dir, 'dataset') + graph_dir = os.path.join(infer_dir, 'graph') + output_dir = os.path.join(infer_dir, 'output') + ini_path = os.path.join(infer_dir, 'eval.ini') + + # Build dataset directory with symlinks to aodir + dest = os.path.join(dataset_dir, '00') + os.makedirs(dest, exist_ok=True) + for fname in os.listdir(aodir): + link = os.path.join(dest, fname) + if not os.path.exists(link): + os.symlink(os.path.join(aodir, fname), link) + os.makedirs(graph_dir, exist_ok=True) + os.makedirs(output_dir, exist_ok=True) + + # Write eval.ini + t = params.get('hamiltonian', {}) + conda_env = t.get('conda_env', 'deeph') + deeph_e3_dir = t.get('deeph_e3_dir', '/home/apolyukhin/Development/DeepH-E3') + device = t.get('device', 'cuda') + + ini = f"""; DeepH-E3 eval config — generated by ml_epc.py + +[basic] +device = {device} +dtype = float +trained_model_dir = {model_dir} +output_dir = {output_dir} +target = hamiltonian +inference = False +test_only = False + +[data] +graph_dir = +DFT_data_dir = +processed_data_dir = {dataset_dir} +save_graph_dir = {graph_dir} +target_data = hamiltonian +dataset_name = diamond_qe_e3_epc_{label} +get_overlap = False +""" + with open(ini_path, 'w') as f: + f.write(ini) + + # Write launcher + launcher = os.path.join(infer_dir, '_eval_launcher.py') + with open(launcher, 'w') as f: + f.write(f"""import sys, torch +torch.serialization.add_safe_globals([slice]) +try: + from torch_geometric.data.data import DataEdgeAttr, DataTensorAttr + from torch_geometric.data.storage import GlobalStorage + torch.serialization.add_safe_globals([DataEdgeAttr, DataTensorAttr, GlobalStorage]) +except ImportError: + pass +sys.path.insert(0, '{deeph_e3_dir}') +from deephe3 import DeepHE3Kernel +kernel = DeepHE3Kernel() +kernel.eval('{ini_path}') +""") + + conda_base = params['paths']['conda_base'] + activate = (f'source {conda_base}/etc/profile.d/conda.sh' + f' && conda activate {conda_env}') + print(f' [{label}] Running DeepH-E3 inference...') + subprocess.run(['bash', '-c', f'{activate} && python {launcher}'], check=True) + + # Copy prediction to aodir + pred_out = os.path.join(output_dir, '00', 'hamiltonians_pred.h5') + if os.path.exists(pred_out): + import shutil + shutil.copy(pred_out, pred_h5) + print(f' [{label}] Inference done → {pred_h5}') + return True + else: + print(f' [{label}] WARNING: {pred_out} not found after inference') + return False + + +def run_all_e3(): + params = json.load(open(PARAMS_PATH)) + model_dir = find_latest_model() + if model_dir is None: + print('ERROR: No trained model found in 2_training/hamiltonian/results/') + sys.exit(1) + print(f'Using model: {os.path.basename(model_dir)}') + + struct_labels = [('scf_0', os.path.join(DISP_DIR, 'scf_0'))] + for i in range(1, NATOMS * 6 + 1): + struct_labels.append((f'group_{i}', os.path.join(DISP_DIR, f'group_{i}'))) + + print('=' * 60) + print('Step 2: DeepH-E3 inference') + print('=' * 60) + for label, struct_dir in struct_labels: + if not os.path.isdir(struct_dir): + continue + run_e3_inference(struct_dir, label, model_dir, params) + + +# ============================================================ +# Step 3: AO bracket computation +# ============================================================ + +def load_structure(struct_dir, ham_file): + """Load H_raw, S_raw, orbital info for one structure.""" + aodir = os.path.join(struct_dir, 'reconstruction', 'aohamiltonian') + H_raw = read_h5_dict(os.path.join(aodir, ham_file)) + S_raw = read_h5_dict(os.path.join(aodir, 'overlaps.h5')) + site_norbits, norbits, csum = get_orbital_info(aodir) + return H_raw, S_raw, site_norbits, norbits, csum + + +def compute_ao_brackets(source): + """ + Compute U/V brackets and eigenvalues for all 6 displacement directions. + + source: 'hpro' or 'e3' + Saves to displacements/scf_0/ao_brackets_{source}.npz + """ + ham_file = 'hamiltonians.h5' if source == 'hpro' else 'hamiltonians_pred_e3.h5' + label = source.upper() + out_file = os.path.join(DISP_DIR, 'scf_0', f'ao_brackets_{source}.npz') + + if os.path.exists(out_file): + print(f' [{label}] ao_brackets_{source}.npz already exists') + return + + print(f'\n{"=" * 60}') + print(f'Computing AO brackets ({label})') + print(f'{"=" * 60}') + + # Load undisplaced structure + scf0_dir = os.path.join(DISP_DIR, 'scf_0') + H0_raw, S0_raw, site_norbits, norbits, csum = load_structure(scf0_dir, ham_file) + H0_R, S0_R = build_HR(H0_raw, S0_raw, site_norbits, norbits, csum) + + print(f' Undisplaced: norbits={norbits}') + print(f' Computing eigenvectors at {NK} k-points...') + eigs_0, evecs_0 = compute_eigenvectors(H0_R, S0_R, KGRID, norbits) + + n_disp_dirs = NATOMS * 3 # 6 + U_arr = np.zeros((n_disp_dirs, NK, NK, NBANDS, NBANDS), dtype=np.complex128) + V_arr = np.zeros((n_disp_dirs, NK, NK, NBANDS, NBANDS), dtype=np.complex128) + ek_arr = np.array(eigs_0) # (NK, NBANDS) + ep_arr = np.zeros((n_disp_dirs, NK, NBANDS)) + epm_arr = np.zeros((n_disp_dirs, NK, NBANDS)) + + for d in range(n_disp_dirs): + gp = 2 * d + 1 # positive displacement group index + gm = 2 * d + 2 # negative displacement group index + atom = d // 3 + 1 # displaced atom (1-based) + print(f'\n d={d} (atom {atom}, groups {gp}/{gm})...') + + # Positive displacement + gp_dir = os.path.join(DISP_DIR, f'group_{gp}') + Hp_raw, Sp_raw, _, _, _ = load_structure(gp_dir, ham_file) + Hp_R, Sp_R = build_HR(Hp_raw, Sp_raw, site_norbits, norbits, csum) + eigs_p, evecs_p = compute_eigenvectors(Hp_R, Sp_R, KGRID, norbits) + ep_arr[d] = np.array(eigs_p) + + delta_p = _get_delta_cart_ang(scf0_dir, gp_dir, atom) + S_cross_p = build_cross_overlap_R_exact(S0_raw, Sp_raw, atom, + site_norbits, norbits, csum, delta_p) + for ik in range(NK): + Sk_cross = build_Sk_cross(S_cross_p, KGRID[ik], norbits) + U_arr[d, ik, ik] = compute_brackets(evecs_p[ik], evecs_0[ik], Sk_cross) + + # Negative displacement + gm_dir = os.path.join(DISP_DIR, f'group_{gm}') + Hm_raw, Sm_raw, _, _, _ = load_structure(gm_dir, ham_file) + Hm_R, Sm_R = build_HR(Hm_raw, Sm_raw, site_norbits, norbits, csum) + eigs_m, evecs_m = compute_eigenvectors(Hm_R, Sm_R, KGRID, norbits) + epm_arr[d] = np.array(eigs_m) + + delta_m = _get_delta_cart_ang(scf0_dir, gm_dir, atom) + S_cross_m = build_cross_overlap_R_exact(S0_raw, Sm_raw, atom, + site_norbits, norbits, csum, delta_m) + for ik in range(NK): + Sk_cross = build_Sk_cross(S_cross_m, KGRID[ik], norbits) + V_arr[d, ik, ik] = compute_brackets(evecs_m[ik], evecs_0[ik], Sk_cross) + + print(f' d={d} done') + + np.savez(out_file, + U_list=U_arr, V_list=V_arr, + ek_list=ek_arr, ep_list=ep_arr, epm_list=epm_arr) + print(f'\n Saved: {out_file}') + print(f' U_list shape: {U_arr.shape} (n_dirs, nk, nk, nbands, nbands)') + + +def run_all_brackets(): + print('=' * 60) + print('Step 3: AO bracket computation') + print('=' * 60) + for source in ('hpro', 'e3'): + aodir_0 = os.path.join(DISP_DIR, 'scf_0', 'reconstruction', 'aohamiltonian') + ham_file = 'hamiltonians.h5' if source == 'hpro' else 'hamiltonians_pred_e3.h5' + if not os.path.exists(os.path.join(aodir_0, ham_file)): + print(f' [{source.upper()}] {ham_file} not found in scf_0 — skipping') + continue + compute_ao_brackets(source) + + +# ============================================================ +# Main +# ============================================================ + +def main(): + parser = argparse.ArgumentParser(description='ml_epc.py: EPC AO bracket pipeline') + parser.add_argument('--hpro', action='store_true', help='Run only HPRO reconstruction') + parser.add_argument('--e3', action='store_true', help='Run only DeepH-E3 inference') + parser.add_argument('--brackets', action='store_true', help='Run only AO bracket computation') + args = parser.parse_args() + + run_all = not (args.hpro or args.e3 or args.brackets) + + if run_all or args.hpro: + run_all_hpro() + + if run_all or args.e3: + run_all_e3() + + if run_all or args.brackets: + run_all_brackets() + + print('\nml_epc.py done.') + print('Run diamond_ml.jl to compute EPC with AO brackets and compare with DFT.') + + +if __name__ == '__main__': + main() diff --git a/pseudos/C.upf b/pseudos/C.upf new file mode 100644 index 0000000000000000000000000000000000000000..61bfb50fbf899cb9df8e657952aeadd5c66f1a96 --- /dev/null +++ b/pseudos/C.upf @@ -0,0 +1,3287 @@ + + + +This pseudopotential file has been produced using the code +ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +scalar-relativistic version 3.3.0 08/16/2017 by D. R. Hamann +The code is available through a link at URL www.mat-simresearch.com. +Documentation with the package provides a full discription of the +input data below. + + +While it is not required under the terms of the GNU GPL, it is +suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +in any publication using these pseudopotentials. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +C 6.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.50533 4 7 9.00000 +1 1.25000 -0.19424 4 8 9.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.00000 +1 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.55000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf +0 +# nvcnf +# n l f + + + + + + + + +0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 +0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 +0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 +0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 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+3.0173504870E-06 2.9795405852E-06 2.9422047596E-06 2.9053370689E-06 +2.8689316407E-06 2.8329826756E-06 2.7974844473E-06 2.7624313013E-06 +2.7278176541E-06 2.6936379921E-06 2.6598868709E-06 2.6265589147E-06 +2.5936488147E-06 2.5611513291E-06 2.5290612817E-06 2.4973735611E-06 + + diff --git a/pseudos/README.md b/pseudos/README.md new file mode 100644 index 0000000000000000000000000000000000000000..59ebd93fe90e6c81e855a43d5d5158b13c017c9d --- /dev/null +++ b/pseudos/README.md @@ -0,0 +1 @@ +# QE pseudopotentials (provide C.upf)