property_id string | property_hash string | last_modified timestamp[us] | dataset_id string | multiplicity int32 | software string | method string | energy float64 | atomic_forces list | cauchy_stress list | cauchy_stress_volume_normalized bool | electronic_band_gap float64 | electronic_band_gap_type string | formation_energy float64 | adsorption_energy float64 | atomization_energy float64 | max_force_norm float64 | mean_force_norm float64 | energy_above_hull float64 | configuration_id string | configuration_hash string | structure_hash string | cell list | positions list | pbc list | chemical_formula_hill string | chemical_formula_reduced string | chemical_formula_anonymous string | elements list | elements_ratios list | atomic_numbers list | nsites int32 | nelements int32 | nperiodic_dimensions int32 | dimension_types list | names list | labels list | property_metadata_path string | configuration_metadata_path string | hash string | configuration_metadata string | property_metadata string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1000036943254580911353559 | 10000369432545809113535593045280861562208039417292609975732629184004157209323771074269677495501758773503154278568315581785279830106539138373087702464322375 | 2025-04-16T20:48:21 | DS_t0ec1irmeo59_0 | 1 | VASP | DFT-PBE-D3 | -51.234398 | [
[
-0.8779668478336904,
-1.399756873202804,
1.0326290204037611
],
[
-1.2665767882097936,
1.6511008579522146,
-0.2676691654138537
],
[
-0.8871469635897747,
2.3146787323472897,
0.40996858741127007
],
[
0.38718888124218415,
0.6816074289085794,
0.47867048860240... | [
[
-4.096190359756282,
-1.3817858226418385,
2.2916325786662237
],
[
-1.3817858226418385,
4.692625886142967,
-3.1185304947330383
],
[
2.2916325786662237,
-3.1185304947330383,
-0.07553278149406228
]
] | true | null | null | null | null | null | 3.030188 | 1.583204 | null | CO_5278484272475709732710568 | 5278484272475709732710568231729680538159579923183714487171352820994243982925048879934218310677311037963783831215031030857806725587626416716275023704315811 | 1462899390191713171024145390357609293854050657470981837325074896840479314772127865531761625575563323441342519318420123034084218566286987606276477016817226 | [
[
5.959132671356201,
0,
0
],
[
0.009312639012932777,
4.369941234588623,
0
],
[
-0.07170110940933228,
0.3575233221054077,
16.2927303314209
]
] | [
[
0.031539998948574066,
2.8449699878692627,
10.793399810791016
],
[
4.418700218200684,
4.529409885406494,
9.751009941101074
],
[
5.515079975128174,
1.1686700582504272,
1.217170000076294
],
[
1.2346800565719604,
1.7847800254821777,
7.010159969329834
],
... | [
true,
true,
true
] | Au16 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"data.033_set.000_74"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1000055502197763563918771 | 1000055502197763563918771991732401847293822303371943180806570956373755834445801929608022564033541356447663678114718707428920948422807527260909473792256670 | 2025-04-16T21:43:25 | DS_t0ec1irmeo59_0 | 1 | VASP | DFT-PBE-D3 | -43.759047 | [
[
0.09808386357039771,
0.18401916741470511,
0.00229261131008287
],
[
0.053720166457111924,
-0.001761689815194721,
-0.2157230117358621
],
[
0.3229841804890853,
-0.026061280852830458,
-0.3947769531276434
],
[
-0.13230458897013742,
-0.0008109235990036903,
0.0... | [
[
133.93983334931042,
1.1632705959849556,
-4.761286657253062
],
[
1.1632705959849556,
141.22236388814443,
4.041652971397836
],
[
-4.761286657253062,
4.041652971397836,
157.0575959673918
]
] | true | null | null | null | null | null | 0.58648 | 0.376643 | null | CO_3152484954137433638082004 | 3152484954137433638082004553285489923838235907078788874114900983594322498671920728691661852537714120684804271714860984974541519630393152045957020578180135 | 3012348490239832117989714887430604147094056847711451078073033194577490082987283872773937008840067107329952709573823665147713073876196977882217159310167689 | [
[
5.326990604400635,
0,
0
],
[
2.642484188079834,
4.5241522789001465,
0
],
[
0.22201406955718994,
-0.18813464045524597,
8.4744291305542
]
] | [
[
8.188739776611328,
4.335700035095215,
8.46912956237793
],
[
6.645860195159912,
2.268389940261841,
0.006370000075548887
],
[
4.146739959716797,
0.608020007610321,
6.365469932556152
],
[
2.822999954223633,
2.8735599517822266,
6.351900100708008
],
[
... | [
true,
true,
true
] | Au16 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"deepmd_set.000_404"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1000004399775102148210134 | 10000043997751021482101342859221212171299110038781925169269994286185001268795878604108825326976644210207748846356770793880955078545596273695521357106149944 | 2025-04-16T21:38:17 | DS_t0ec1irmeo59_0 | 1 | VASP | DFT-PBE-D3 | -31.686586 | [
[
0.1945573156213113,
-0.17320644885672204,
-2.5673858297868413
],
[
1.0871114903013859,
-0.08398323362699171,
2.7113198887581715
],
[
0.4832855430683638,
0.8562754604591795,
4.6493304421538015
],
[
-0.7489589347089006,
-0.017122234026332932,
-3.0467392805... | [
[
107.74547211837687,
1.0941678285401946,
6.692836257467599
],
[
1.0941678285401946,
108.99890668916179,
2.6697415221975094
],
[
6.692836257467599,
2.6697415221975094,
111.50711802169228
]
] | true | null | null | null | null | null | 5.109732 | 2.887645 | null | CO_8966227234565811372441708 | 896622723456581137244170849267084283449088060514400923773063708358741298869758642061218570178655628793223604559422587505832267384650222547925316266998101 | 9089197321681689830772283344827219388569705756417569054136973377800762637190067475443074839095906332658962783751433723037434492460118200936345514963063957 | [
[
3.862476348876953,
0,
0
],
[
-0.07325781136751175,
3.827939510345459,
0
],
[
-0.2333804816007614,
-0.0843767300248146,
10.45333194732666
]
] | [
[
1.691390037536621,
-0.06992000341415405,
9.126580238342285
],
[
3.6884799003601074,
1.8539600372314453,
5.516739845275879
],
[
3.5717899799346924,
3.732409954071045,
7.147299766540527
],
[
0.004389999900013208,
1.915910005569458,
2.2833900451660156
],
... | [
true,
true,
true
] | Au12 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 12 | 1 | 0 | [
0,
0,
0
] | [
"data.026_set.000_50"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1000043973450496646114356 | 10000439734504966461143561839830820312573254319356285803442431979303004337303823316493478348618563534657463263394659983455367706669226513637619290155737227 | 2025-04-16T21:37:17 | DS_t0ec1irmeo59_0 | 1 | VASP | DFT-PBE-D3 | -78.569394 | [
[
-1.1431994210816907,
0.4326131577182974,
0.054326555975723154
],
[
0.36771553700723425,
-0.3431939218443712,
-0.0716254801104804
],
[
0.20771592940577885,
0.0034668834181871833,
0.34022882540613203
],
[
0.1849540495128614,
0.013048674568970568,
-0.274318... | [
[
-16.940463892445308,
1.334806332039237,
-2.008045905400714
],
[
1.334806332039237,
-13.27068515227692,
2.0211859493174407
],
[
-2.008045905400714,
2.0211859493174407,
-10.162930392427223
]
] | true | null | null | null | null | null | 3.386252 | 1.138122 | null | CO_1244958418728154387802522 | 12449584187281543878025228524582033741952343133431682164603691604155069508873479126971769861966918654603994079844783825592680923291798440310219778981933164 | 5263737869904049535251385622052379739059465226117869680238862448493271980731774657830097136197268869314237648838516674826850241303451875565767801026667191 | [
[
6.231255531311035,
0,
0
],
[
0.21478070318698883,
10.302371978759766,
0
],
[
-0.09837853908538818,
0.0070243407972157,
19.093780517578125
]
] | [
[
4.942780017852783,
4.269619941711426,
8.490699768066406
],
[
1.704699993133545,
10.13029956817627,
8.07936954498291
],
[
2.010119915008545,
2.2874300479888916,
13.214300155639648
],
[
3.9839999675750732,
4.220089912414551,
14.246299743652344
],
[
... | [
true,
true,
true
] | Ag31Au | Ag31Au | A31B | [
"Ag",
"Au"
] | [
0.96875,
0.03125
] | [
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
79
] | 32 | 2 | 0 | [
0,
0,
0
] | [
"data.578_set.000_6"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1000023843873264795382140 | 10000238438732647953821408872085792041215508401383495376864648863429404750107543533559917242117021686901578595949500397688590916698376543911148430609496185 | 2025-04-16T20:32:46 | DS_t0ec1irmeo59_0 | 1 | VASP | DFT-PBE-D3 | -49.317526 | [
[
0.01803068580372686,
-0.013854705763202992,
-0.017887078863525512
],
[
0.008045988633395245,
0.02649544008333942,
0.020971849553937983
],
[
0.014498069719851663,
0.02640406006417464,
-0.02191964482206752
],
[
-0.020060077884929854,
0.019731636556420303,
... | [
[
-24.05326675478588,
-0.0035582184339345985,
0.0018073234235633107
],
[
-0.0035582184339345985,
-24.052686630937565,
-0.0033476902542023818
],
[
0.0018073234235633107,
-0.0033476902542023818,
-24.052433938953868
]
] | true | null | null | null | null | null | 0.048248 | 0.035297 | null | CO_1158064297708117458460238 | 11580642977081174584602385030735258548429361783570795988625905230590125691961344443074070539406728685394798245003311828102437950629447270000099600784406445 | 8443849235355830550713388697925853189677059564773505300859598709700092605222021947987313537399546939512186599557366006205262455465148419826758834022153042 | [
[
6.988800048828125,
0,
0
],
[
0,
6.988800048828125,
0
],
[
0,
0,
6.988800048828125
]
] | [
[
1.7475600242614746,
5.237669944763184,
5.237380027770996
],
[
1.758579969406128,
1.7489399909973145,
1.7474100589752197
],
[
1.7521400451660156,
1.7422599792480469,
5.239590167999268
],
[
5.241049766540527,
1.745669960975647,
5.237760066986084
],
[
... | [
true,
true,
true
] | Ag14Au2 | Ag7Au | A7B | [
"Ag",
"Au"
] | [
0.875,
0.125
] | [
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
79,
79
] | 16 | 2 | 0 | [
0,
0,
0
] | [
"deepmd_set.000_3"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1000026142288805732200171 | 10000261422888057322001712323812192432410197940833470567730892000091301211868170498679800012412411369613605272709301100844489483316291071302259653674120760 | 2025-04-16T18:26:42 | DS_t0ec1irmeo59_0 | 1 | VASP | DFT-PBE-D3 | -94.214383 | [
[
-1.4194820435014055,
-0.9611960080383231,
-0.46769844634901386
],
[
0.024306239884927597,
-0.47566369760463234,
-0.008287320028846062
],
[
0.5703002584858937,
1.574991802080586,
-0.19155852658644604
],
[
-0.26334732947045875,
-0.28057491682095187,
0.7907... | [
[
-5.390597008930216,
4.734527862478828,
1.0974527010387165
],
[
4.734527862478828,
-8.321496879115237,
5.423544288197995
],
[
1.0974527010387165,
5.423544288197995,
-3.4753415961369196
]
] | true | null | null | null | null | null | 4.514597 | 1.188491 | null | CO_5780953362356412786097006 | 5780953362356412786097006637136001790965407217888522972830969572887453252759583141663834858485838757428607129413502974426111242732235981326996567052453801 | 3686347483047141704103597771520247519466574851142908407953459161277931736696471256598045560499313663111709563068220030179472103397129896102404041251942080 | [
[
5.89912223815918,
0,
0
],
[
-0.28682297468185425,
9.721991539001465,
0
],
[
-0.011109787039458752,
-0.17520219087600708,
18.879329681396484
]
] | [
[
4.865540027618408,
4.327360153198242,
12.791000366210938
],
[
1.2816400527954102,
0.777239978313446,
9.319299697875977
],
[
4.165649890899658,
6.658659934997559,
11.645099639892578
],
[
1.6632699966430664,
6.613440036773682,
6.624380111694336
],
[
... | [
true,
true,
true
] | Ag17Au15 | Ag17Au15 | A17B15 | [
"Ag",
"Au"
] | [
0.53125,
0.46875
] | [
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32 | 2 | 0 | [
0,
0,
0
] | [
"data.551_set.000_3"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1000263605439209949283718 | 10002636054392099492837189613547926816924880491418624920151273060499938874255165152022787983787580117440796500236687071850578287615490246376689623842231488 | 2025-04-16T17:32:32 | DS_t0ec1irmeo59_0 | 1 | VASP | DFT-PBE-D3 | -51.066576 | [
[
-0.019083125485675846,
-0.028179941322885326,
-0.016783925106767433
],
[
0.01927723474295301,
0.02764865835618728,
-0.06005366515294655
],
[
-0.010517500500401487,
-0.026082261222707265,
-0.006197617589773216
],
[
-0.039602592700829616,
0.008995469724108173,... | [
[
-24.390130061708973,
0.5964372229025912,
0.0907733544818459
],
[
0.5964372229025912,
-24.077215914034095,
0.0009380196475545291
],
[
0.0907733544818459,
0.0009380196475545291,
-24.085293991762352
]
] | true | null | null | null | null | null | 0.134742 | 0.064163 | null | CO_4057191818886058670019788 | 4057191818886058670019788000483026082133905777329866168616721702425926196734135939046235106008904047607632957248768813125245906252826834681702731827517862 | 3855023580080991330866067360588129656039614935012975333937167990794190384008828622117006988614902097577232328041934666234295778256469872775539802610417720 | [
[
6.867157459259033,
0,
0
],
[
-0.1095498725771904,
6.989228248596191,
0
],
[
-0.01582573913037777,
0.00000289300010081206,
7.020535945892334
]
] | [
[
5.118579864501953,
1.7665899991989136,
1.7628899812698364
],
[
6.7233500480651855,
6.977849960327148,
3.5466198921203613
],
[
1.7015800476074219,
1.777209997177124,
1.7457900047302246
],
[
5.071410179138184,
5.2271199226379395,
1.7330600023269653
],
... | [
true,
true,
true
] | Ag12Au4 | Ag3Au | A3B | [
"Ag",
"Au"
] | [
0.75,
0.25
] | [
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
79,
79,
79,
79
] | 16 | 2 | 0 | [
0,
0,
0
] | [
"deepmd_set.000_54"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1000202095976210685676670 | 10002020959762106856766709829259765086712015221615013284461269603543375385645115074001001888620545119113599473574453212582219560040580287516797072608404764 | 2025-04-16T21:29:37 | DS_t0ec1irmeo59_0 | 1 | VASP | DFT-PBE-D3 | -157.274606 | [
[
-3.6824344079888776,
1.6439285229788345,
-0.1970818264559916
],
[
2.964178555151906,
0.6310647522406235,
-0.42913086429172853
],
[
0.5580903601688244,
-0.46042656004649196,
0.4175374030616033
],
[
1.448349752120936,
0.49361706566359165,
-3.45758802148592... | [
[
85.38879178285083,
-9.149903993351966,
-1.399539075219602
],
[
-9.149903993351966,
84.49397174581414,
-2.776248365859928
],
[
-1.399539075219602,
-2.776248365859928,
72.01390713803539
]
] | true | null | null | null | null | null | 4.206923 | 1.944326 | null | CO_4343941461903125225665598 | 434394146190312522566559890784103120920724528075354599503958027951995673157868018168620704335122199035636118690149302559624643973979564016427666477448802 | 1410105207187111672174704072463750608755857965363316996337003692499359149294911004621864056204619041558402578562317990032480226250130225260395403334966857 | [
[
11.009429931640625,
0,
0
],
[
2.6205947399139404,
4.836245059967041,
0
],
[
0.4317566156387329,
0.4498036205768585,
14.759561538696289
]
] | [
[
11.382499694824219,
2.795030117034912,
2.001840114593506
],
[
2.667870044708252,
2.9079999923706055,
2.5219500064849854
],
[
9.500570297241211,
4.284180164337158,
12.19379997253418
],
[
9.760780334472656,
0.7106900215148926,
2.4543800354003906
],
[
... | [
true,
true,
true
] | Ag27Au21 | Ag9Au7 | A9B7 | [
"Ag",
"Au"
] | [
0.5625,
0.4375
] | [
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 48 | 2 | 0 | [
0,
0,
0
] | [
"data.802_set.000_8"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1000124712015963411051843 | 10001247120159634110518430092880539224790749760828294867748440290865321713306914654553313154311449657655883142834570263199881128445776747549444825595601153 | 2025-04-16T16:45:12 | DS_t0ec1irmeo59_0 | 1 | VASP | DFT-PBE-D3 | -54.309194 | [
[
-0.4478701773531725,
0.23734889994710565,
-0.37489017717689616
],
[
-1.0539386695394244,
-0.8166983921940992,
0.8020818769174252
],
[
-0.004464539681911656,
-0.17107406928795843,
0.8283444032287129
],
[
-0.38810890083619715,
-0.4640121188958911,
-1.23807... | [
[
-4.0312545652824205,
-2.6863111023470547,
2.814566088815933
],
[
-2.6863111023470547,
-3.006443654026622,
-5.395189976805796
],
[
2.814566088815933,
-5.395189976805796,
-2.9642222011983286
]
] | true | null | null | null | null | null | 5.932493 | 1.639078 | null | CO_6552223074486342716472988 | 6552223074486342716472988166048320410429233023698775666240771581877325660294537839841627121464003439303690038684956625876397225103069116409508969201653925 | 6730099190670197118496746901046798474494879734653811974339635769644037439055802073056660804255463249351417801680399409521800208530943660944179256642702457 | [
[
7.054391860961914,
0,
0
],
[
-0.19200877845287323,
7.182053565979004,
0
],
[
-0.05728871002793312,
-0.07526449114084244,
6.944955348968506
]
] | [
[
5.481070041656494,
4.383399963378906,
4.455820083618164
],
[
1.78548002243042,
1.0675100088119507,
5.857140064239502
],
[
4.168970108032227,
4.394529819488525,
0.5864700078964233
],
[
2.3708701133728027,
3.932159900665283,
5.770120143890381
],
[
... | [
true,
true,
true
] | Au16 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"data.019_set.000_2"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1000104250951059270826080 | 1000104250951059270826080364313998214128979257161222980203270140274568318598196987638974790696793525793954780928904541044695604455155768443221589230452577 | 2025-04-16T21:44:51 | DS_t0ec1irmeo59_0 | 1 | VASP | DFT-PBE-D3 | -53.243703 | [
[
-0.04984750132961866,
-0.019269495704516124,
0.10279705793669847
],
[
0.003064234199515965,
-0.0009437779637098565,
-0.15324592289650543
],
[
-0.01565924865157306,
-0.016715800349962343,
0.07923468869646018
],
[
0.05256171116318027,
-0.04021098676356818,
... | [
[
9.86041116101966,
-2.2304061988171626,
-1.9409004956490992
],
[
-2.2304061988171626,
10.321390475664312,
-1.1118953418129247
],
[
-1.9409004956490992,
-1.1118953418129247,
14.74436676532559
]
] | true | null | null | null | null | null | 0.222919 | 0.112932 | null | CO_1200092875028885508635207 | 12000928750288855086352078309758298369563264768195393726130041175791922871061773684965503476000658810900740318749182469152766756078503596924838882360711552 | 3034581414363359546089354658627235052438881623787677238855004020607163377926664229233252391558172116726195564521803942645077735846476621545206799285502361 | [
[
5.681039810180664,
0,
0
],
[
2.9790501594543457,
4.928912162780762,
0
],
[
0.27409252524375916,
0.1737593114376068,
9.185827255249023
]
] | [
[
4.487750053405762,
0.9518200159072876,
6.889540195465088
],
[
4.336190223693848,
2.4710500240325928,
0.00215000007301569
],
[
1.6456300020217896,
0.95100998878479,
6.891930103302002
],
[
2.8445799350738525,
0.0015699999639764428,
0.01131999958306551
],... | [
true,
true,
true
] | Ag13Au3 | Ag13Au3 | A13B3 | [
"Ag",
"Au"
] | [
0.8125,
0.1875
] | [
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
79,
79,
79
] | 16 | 2 | 0 | [
0,
0,
0
] | [
"deepmd_set.000_6"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1000148799863599534464105 | 10001487998635995344641050900749247594318073805927032824985587731377754978361023355481688835576665394072673135604574522521092315662927427548709838695871334 | 2025-04-16T17:36:02 | DS_t0ec1irmeo59_0 | 1 | VASP | DFT-PBE-D3 | -13.107278 | [
[
0.5334648260483149,
0.16022366012012285,
-0.33490382512214045
],
[
0.6301877362119025,
0.33014031629050694,
0.4692624003152675
],
[
-0.49897723726627613,
-1.0139251016740518,
0.14569147697325802
],
[
0.7991995759740819,
0.17400646489415433,
-0.6500855662... | [
[
239.11031215649612,
0.2789555633515289,
-0.5890443268324096
],
[
0.2789555633515289,
239.21936200181185,
-0.5209467779789428
],
[
-0.5890443268324096,
-0.5209467779789428,
248.04725928361796
]
] | true | null | null | null | null | null | 1.244393 | 0.830522 | null | CO_1026328041837476599727214 | 10263280418374765997272142566635900176515877546464823479316348781808926829251543302765376685505636148945624389373769310056872511402462597115635137062188175 | 6842550418639592581137883411412251501668818318381273501025501135382904022360879775812571010338400976008164082708585900771704938546329143970248320918877268 | [
[
4.941827297210693,
0,
0
],
[
2.4709136486053467,
4.279748916625977,
0
],
[
0,
0,
8.069971084594727
]
] | [
[
4.935070037841797,
4.27338981628418,
0.008609999902546406
],
[
4.927219867706299,
2.8461599349975586,
1.9922499656677246
],
[
4.9478302001953125,
0.010809999890625477,
8.060879707336426
],
[
2.4521899223327637,
2.8495700359344482,
6.069690227508545
],
... | [
true,
true,
true
] | Ag9Au7 | Ag9Au7 | A9B7 | [
"Ag",
"Au"
] | [
0.5625,
0.4375
] | [
47,
47,
47,
47,
47,
47,
47,
47,
47,
79,
79,
79,
79,
79,
79,
79
] | 16 | 2 | 0 | [
0,
0,
0
] | [
"deepmd_set.000_8"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1000198076050313870096629 | 10001980760503138700966294144201011731486500053866162278160456660838721656461611871967216497261475405211120055215990645003525987465820125494375917760825303 | 2025-04-16T17:47:41 | DS_t0ec1irmeo59_0 | 1 | VASP | DFT-PBE-D3 | -49.112095 | [
[
0.013909000426878062,
0.021671096963987432,
0.012078989109129797
],
[
-0.019978059203774177,
0.027255971563671322,
0.033549217261715135
],
[
-0.017702903954862997,
0.030785594807993436,
0.022436886013064435
],
[
0.01735564551429822,
0.02191688462864954,
... | [
[
-24.600129060249557,
-0.8671273359872684,
0.2631654790101076
],
[
-0.8671273359872684,
-24.329038459189373,
-0.7020051491202242
],
[
0.2631654790101076,
-0.7020051491202242,
-24.57573586814825
]
] | true | null | null | null | null | null | 0.048564 | 0.037171 | null | CO_9058919866343579314269380 | 9058919866343579314269380961566862908641113724816371409351984975782025295659192153027036849689589594376748029470094912837179261099491414229194223887574327 | 1850905124257470901168829695228478041230421364907186367881538796058832760340855224875364798830280264602977111611064729899572083693297702077458213364894471 | [
[
6.980395317077637,
0,
0
],
[
0.18297545611858368,
7.10914421081543,
0
],
[
-0.014838751405477524,
0.13993771374225616,
6.932335376739502
]
] | [
[
5.271820068359375,
1.8847999572753906,
5.202939987182617
],
[
7.061860084533691,
3.6215600967407227,
3.4631099700927734
],
[
1.7766900062561035,
1.8788700103759766,
5.198520183563232
],
[
3.5751700401306152,
3.6213600635528564,
3.462430000305176
],
[... | [
true,
true,
true
] | Ag14Au2 | Ag7Au | A7B | [
"Ag",
"Au"
] | [
0.875,
0.125
] | [
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
79,
79
] | 16 | 2 | 0 | [
0,
0,
0
] | [
"deepmd_set.000_41"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1000101374411048418452616 | 10001013744110484184526160303823966354103021782723991682457242082939377866437197052567022081820193024794292541961173129072422203759494345586402115998397468 | 2025-04-16T16:55:27 | DS_t0ec1irmeo59_0 | 1 | VASP | DFT-PBE-D3 | -121.542448 | [
[
0.02008204934914908,
-0.019527571685682005,
0.025423015706534106
],
[
-0.04657090979495219,
-0.029335704944957096,
-0.006927351442631111
],
[
-0.006373846105124811,
0.05806759893521563,
-0.01766616902078106
],
[
0.030944347886514696,
-0.002729774389221576,
... | [
[
-14.671491788879134,
0.3698656053322918,
-0.17550184297808302
],
[
0.3698656053322918,
-10.689507606136115,
-3.856045750984363
],
[
-0.17550184297808302,
-3.856045750984363,
-10.460881876895371
]
] | true | null | null | null | null | null | 0.144165 | 0.089717 | null | CO_3764465177267411054172006 | 3764465177267411054172006373837232583042001479084679374284078376249050251797195685328975325885234499530550272172134963438448612865708676289147945089068058 | 5747953939158784621041665804601344002769250520641520151415178590943736610938461093289519605832115895047583864253881118671983872805075767257636070914789079 | [
[
8.5437593460083,
0,
0
],
[
-0.07882280647754669,
8.109989166259766,
0
],
[
0.06575783342123032,
0.20793119072914124,
8.146246910095215
]
] | [
[
-0.0025100000202655792,
2.0823299884796143,
2.0307400226593018
],
[
2.1195600032806396,
4.107880115509033,
2.039170026779175
],
[
2.1102800369262695,
2.0225300788879395,
0.010520000010728836
],
[
-0.038279999047517776,
4.052130222320557,
0.00929000042378... | [
true,
true,
true
] | Ag4Au28 | AgAu7 | A7B | [
"Ag",
"Au"
] | [
0.125,
0.875
] | [
47,
47,
47,
47,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32 | 2 | 0 | [
0,
0,
0
] | [
"deepmd_set.000_72"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1000191037983618649425325 | 10001910379836186494253256424706785409042200139180207823230865655708008200047784824740440553727114247026797885934802147454729620125318535019451937934611816 | 2025-04-16T17:38:31 | DS_t0ec1irmeo59_0 | 1 | VASP | DFT-PBE-D3 | -68.598809 | [
[
-0.3126785773022019,
-0.2585016493577516,
0.14339401948092917
],
[
0.5580673218158198,
-0.3238015761286469,
-0.732215686284628
],
[
-0.3968101689873562,
-0.644089891613602,
-0.04012370669291172
],
[
-0.08288471114164098,
0.019853095862835367,
0.142465777... | [
[
-20.001743356166408,
-0.048236270319188534,
-2.2133963369179153
],
[
-0.048236270319188534,
-21.535169567572375,
0.6377499591069904
],
[
-2.2133963369179153,
0.6377499591069904,
-19.00256789832527
]
] | true | null | null | null | null | null | 4.506347 | 1.040873 | null | CO_1086839535754426261750550 | 10868395357544262617505503042826032165877795191532733465668325975676452641569018723485373259198814061107541577978037460207359512315615778708193541497897885 | 5515995253015513590304955155923596944144090526339234438781806481264189970320083120776320378565792330315620947794526167859430786741785753756489123473001510 | [
[
8.766074180603027,
0,
0
],
[
0.11518796533346176,
4.304990768432617,
0
],
[
-0.24961049854755402,
0.24462251365184784,
15.6007661819458
]
] | [
[
2.6453099250793457,
2.808769941329956,
8.900819778442383
],
[
3.920530080795288,
0.15571999549865723,
4.836850166320801
],
[
4.42903995513916,
2.242189884185791,
10.993200302124023
],
[
8.251190185546875,
0.40794000029563904,
15.233699798583984
],
[
... | [
true,
true,
true
] | Ag18Au6 | Ag3Au | A3B | [
"Ag",
"Au"
] | [
0.75,
0.25
] | [
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
79,
79,
79,
79,
79,
79
] | 24 | 2 | 0 | [
0,
0,
0
] | [
"data.677_set.000_0"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1000137864120064821178831 | 10001378641200648211788315486798862610003271108514616745351564878306922277629380095040939940835776842257064452178830939298104779495175829310774671570828941 | 2025-04-16T18:08:08 | DS_t0ec1irmeo59_0 | 1 | VASP | DFT-PBE-D3 | -54.188284 | [
[
-0.012676461479417126,
-0.08412626803078682,
0.0835219423438955
],
[
0.010263488804576969,
0.1025655770453621,
-0.009358447794108438
],
[
-0.03511488381453337,
0.035858528450686766,
0.006327410674742476
],
[
-0.005645391448876412,
-0.04035988742686871,
0... | [
[
-24.424820931501372,
0.17302336974080829,
-1.0241170120572347
],
[
0.17302336974080829,
-24.837163794083015,
-0.5510716211728578
],
[
-1.0241170120572347,
-0.5510716211728578,
-24.8305678175626
]
] | true | null | null | null | null | null | 0.211563 | 0.086861 | null | CO_5147395888228740302805578 | 5147395888228740302805578536866556989998177966253966517156022495689787373535859092097548063131726924495025409605875412660987898954492399697513276398953264 | 349847048220471360605409113036772928765331003577599311496967237881984268710853213106097414550528341770515533194032281963908188076776001497958619935797914 | [
[
6.839574337005615,
0,
0
],
[
-0.010137100704014301,
6.784573554992676,
0
],
[
0.2008289396762848,
0.10662480443716049,
7.128562927246094
]
] | [
[
5.257009983062744,
1.800220012664795,
5.344200134277344
],
[
1.8665800094604492,
5.1410298347473145,
5.368229866027832
],
[
6.817070007324219,
6.773910045623779,
0.006020000204443932
],
[
1.7628599405288696,
5.147739887237549,
1.7754299640655518
],
[... | [
true,
true,
true
] | Ag8Au8 | AgAu | AB | [
"Ag",
"Au"
] | [
0.5,
0.5
] | [
47,
47,
47,
47,
47,
47,
47,
47,
79,
79,
79,
79,
79,
79,
79,
79
] | 16 | 2 | 0 | [
0,
0,
0
] | [
"deepmd_set.000_32"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1000104212651468667716523 | 10001042126514686677165231027166694914150060872922959519091571606463425374242751859683000287023487919460664824158346034344654921649647458925040197641505093 | 2025-04-16T17:23:25 | DS_t0ec1irmeo59_0 | 1 | VASP | DFT-PBE-D3 | -60.027625 | [
[
-0.022636434884644733,
0.03170420799511897,
0.024106814084546513
],
[
-0.03153542758948341,
0.039115516073080274,
-0.01230787212612036
],
[
-0.04890380791728667,
0.10547667665572943,
0.004083648049238093
],
[
-0.0768764448889036,
-0.020235998565375262,
-... | [
[
12.480261152459994,
0.8869152749251114,
-0.5594044235107677
],
[
0.8869152749251114,
12.2996781480485,
0.6881535190969125
],
[
-0.5594044235107677,
0.6881535190969125,
11.468834371969873
]
] | true | null | null | null | null | null | 0.183593 | 0.101459 | null | CO_8850347524683740792319361 | 8850347524683740792319361974199153939280345369991052855673230723634490773892317547159193216679700313834601672052969764312741400882461905621068441343918757 | 3545205775488197170984815625138667545433168786887961021569457991961904723984816983833600116128092199051627894050579491594908560888248219851812059385962119 | [
[
5.652273654937744,
0,
0
],
[
2.7423863410949707,
4.909786701202393,
0
],
[
0.1380947381258011,
-0.16375789046287537,
9.456924438476562
]
] | [
[
4.270669937133789,
2.3733599185943604,
4.727630138397217
],
[
1.4408899545669556,
2.370620012283325,
4.729549884796143
],
[
2.7446000576019287,
4.899439811706543,
0.0010600000387057662
],
[
1.506250023841858,
0.6976799964904785,
7.089570045471191
],
... | [
true,
true,
true
] | Ag3Au13 | Ag3Au13 | A13B3 | [
"Ag",
"Au"
] | [
0.1875,
0.8125
] | [
47,
47,
47,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16 | 2 | 0 | [
0,
0,
0
] | [
"deepmd_set.000_16"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1000100534610328118452241 | 10001005346103281184522414978667710149844547225241470953686042541847994411117723910739270236949930364399906045257474125784053563536393872129453691740936196 | 2025-04-16T17:43:28 | DS_t0ec1irmeo59_0 | 1 | VASP | DFT-PBE-D3 | -23.489261 | [
[
-0.024147246298956843,
-0.07353575106051835,
-0.32822650206501863
],
[
-0.16279653217898282,
-0.5343189014585309,
0.49192676599462204
],
[
-0.026964939747149207,
0.2258924062844898,
-0.27188444829341346
],
[
0.06976096064100504,
0.07209578530746845,
-0.1... | [
[
233.98223793514939,
-0.21131351291612713,
0.0009847321122970385
],
[
-0.21131351291612713,
233.96368377280461,
0.005435433017228771
],
[
0.0009847321122970385,
0.005435433017228771,
246.66294472461297
]
] | true | null | null | null | null | null | 0.744306 | 0.378495 | null | CO_1083870728578182336396233 | 10838707285781823363962334650307020906241280249718919717557385313771518999372144080578733456051165517244895349794359556321040330545375449630437347640598884 | 13220099695564711555695478242583048511452311665559955842297248506657231471255961264995591882926302564836870740677199608914305826605409199929646554457751126 | [
[
5.058924674987793,
0,
0
],
[
2.5294623374938965,
4.381157398223877,
0
],
[
0,
0,
8.261189460754395
]
] | [
[
2.5304200649261475,
2.9260199069976807,
6.197559833526611
],
[
3.7994000911712646,
0.7373600006103516,
2.055079936981201
],
[
5.0600199699401855,
2.9179298877716064,
6.199210166931152
],
[
2.5299699306488037,
4.378399848937988,
0.0077599999494850636
],... | [
true,
true,
true
] | Au16 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"deepmd_set.000_184"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1000157559269584262761578 | 10001575592695842627615785965220854222908722772075647118916134400365326256957190411618979273602401811114710272738658377381560278945556994724789500112323010 | 2025-04-16T16:29:01 | DS_t0ec1irmeo59_0 | 1 | VASP | DFT-PBE-D3 | -21.546487 | [
[
0.03342873232592826,
-0.18799319307585588,
-0.4170027069807955
],
[
-0.00795977126469865,
-0.17694359670847035,
0.9255554837691402
],
[
0.07249885372624305,
0.06444069134487614,
0.8248940117182771
],
[
-0.11939321884876315,
-0.04287060628356631,
-0.64069... | [
[
3.3330514358127195,
-0.7501045307334416,
0.805833117561068
],
[
-0.7501045307334416,
4.65550424558723,
-0.9684074537890084
],
[
0.805833117561068,
-0.9684074537890084,
13.043442458496592
]
] | true | null | null | null | null | null | 1.122824 | 0.745552 | null | CO_9328354790217257901940032 | 93283547902172579019400324653879430078849952916604654855903480871627135315687483300857201237500849550812226381394430082648891448415414724577589627210855 | 6950154742156876198637375783440347845861880581485128567918631769099077191647567534880335043120469543570736103884413994758961909779620103749189342444105925 | [
[
2.834939956665039,
0,
0
],
[
1.4591302871704102,
2.4117093086242676,
0
],
[
-0.17675431072711945,
0.28779250383377075,
19.756563186645508
]
] | [
[
2.994960069656372,
1.624959945678711,
11.799599647521973
],
[
0.7458299994468689,
1.111840009689331,
1.6257799863815308
],
[
1.0094300508499146,
0.5515499711036682,
14.091099739074707
],
[
0.9943000078201294,
0.26982998847961426,
16.69580078125
],
[
... | [
true,
true,
true
] | Au6 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79
] | 6 | 1 | 0 | [
0,
0,
0
] | [
"data.039_set.000_76"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1000185764965289545258906 | 10001857649652895452589066297292898022504950769809910633964127412796657813976244480188010505453849108557231388282206437423549830900285657697216913956782195 | 2025-04-16T15:09:29 | DS_t0ec1irmeo59_0 | 1 | VASP | DFT-PBE-D3 | -20.813435 | [
[
2.12182037149211,
-1.6293116084160537,
1.9282578599058178
],
[
-2.0111361005290656,
1.9311660905709418,
-1.346129091603805
],
[
-0.05742152875199516,
0.5850122256790451,
2.0504279579515825
],
[
0.09093931622294181,
0.7257731658203943,
-0.6359489842390755... | [
[
13.871098311197562,
-0.5132168326291939,
3.4352677700979233
],
[
-0.5132168326291939,
13.187907316241933,
1.75809729862049
],
[
3.4352677700979233,
1.75809729862049,
32.616707198018375
]
] | true | null | null | null | null | null | 3.29772 | 2.112054 | null | CO_1311316176294720223740175 | 13113161762947202237401753988865156904582100603173857764368882563642639017386678633681425805907132985260880102022402617693465371964331395812356220780909392 | 7678249684227408153157595650319835979615898968426173203366243603955006532861151160727158311310859833362679223667038284752106037052631846437265509034984816 | [
[
2.951643943786621,
0,
0
],
[
1.5366376638412476,
2.5386948585510254,
0
],
[
0.0042287749238312244,
-0.13574041426181793,
12.458270072937012
]
] | [
[
0.8257399797439575,
1.123039960861206,
2.7799201011657715
],
[
2.6355700492858887,
1.4541000127792358,
0.745389997959137
],
[
2.391119956970215,
0.0784899964928627,
4.811460018157959
],
[
0.9350299835205078,
0.5278099775314331,
7.074190139770508
],
[... | [
true,
true,
true
] | Au6 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79
] | 6 | 1 | 0 | [
0,
0,
0
] | [
"data.037_set.000_62"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1000143653598977177872529 | 10001436535989771778725297740754366250518667482824494302753312787464863602825008525437326738210484727558469972682775828814513129758051654494118098803257907 | 2025-04-16T18:36:02 | DS_t0ec1irmeo59_0 | 1 | VASP | DFT-PBE-D3 | -21.594096 | [
[
0.8382970709372816,
-0.3050528592731747,
-2.36355631556418
],
[
-0.8697684176754604,
0.30797651771224716,
2.593633989282623
],
[
-0.005222092511105624,
0.009151803090750156,
-0.579925534793717
],
[
0.11302710391416385,
-0.11608854642114488,
0.57444330674... | [
[
-7.275236007300022,
-0.6304816774171353,
-0.6144024391434385
],
[
-0.6304816774171353,
-8.688993763238575,
-0.224613810160118
],
[
-0.6144024391434385,
-0.224613810160118,
5.970448228845708
]
] | true | null | null | null | null | null | 2.869451 | 1.991632 | null | CO_6043353430050109353590526 | 6043353430050109353590526456718793454141980352687289321847907253252155765852247545663298144227444369295626965238404427670045280457919769023682160118476697 | 11951602058377350742988955084814177761477292360874532235345300284334540991522608374796534253321482035086715789172997185709308561670278729020094589312450199 | [
[
2.9605395793914795,
0,
0
],
[
1.4550849199295044,
2.7162303924560547,
0
],
[
-0.3990882337093353,
-0.07433949410915375,
14.748781204223633
]
] | [
[
1.2616699934005737,
1.7895900011062622,
5.15093994140625
],
[
3.0714099407196045,
2.15378999710083,
7.328239917755127
],
[
2.5924599170684814,
1.0938800573349,
10.208900451660156
],
[
2.1849400997161865,
1.0729899406433105,
2.5657100677490234
],
[
... | [
true,
true,
true
] | Au6 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79
] | 6 | 1 | 0 | [
0,
0,
0
] | [
"data.039_set.000_6"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1000154135580255675860596 | 10001541355802556758605966748337139256321049181367855754085432295852619543897131250710016485899528209365506913098626334946665729654307569826145967743685410 | 2025-04-16T16:21:06 | DS_t0ec1irmeo59_0 | 1 | VASP | DFT-PBE-D3 | -41.687661 | [
[
0.0032731216070049094,
0.0038441364834359195,
0.0006725010292184478
],
[
-0.006609252229353959,
-0.0014032700205418537,
-0.002098111460677916
],
[
0.0011814220164626712,
-0.0005484696464648883,
-0.0047927295120481625
],
[
-0.001894591532749477,
0.00185008375... | [
[
-31.46728990754061,
-0.043833499685033,
0.02566204975240101
],
[
-0.043833499685033,
-31.48745941743031,
-0.014428707341093642
],
[
0.02566204975240101,
-0.014428707341093642,
-31.751365186720935
]
] | true | null | null | null | null | null | 0.007075 | 0.004773 | null | CO_6368483170646354657549265 | 6368483170646354657549265196291556323745298799891464878028439219835188531080413840481587869727766102323832032949951801751034673097433330987593231171719712 | 6693443879745631514671270884980528697926251427946974662846516674279262461759248590862142765331863433998039709531348968303865936715942751286917194377781128 | [
[
7.402884483337402,
0,
0
],
[
0.0825919359922409,
7.455472469329834,
0
],
[
-0.09050700068473816,
-0.02362895756959915,
7.694109916687012
]
] | [
[
3.7060298919677734,
3.7019600868225098,
3.8467600345611572
],
[
5.496729850769043,
1.8524800539016724,
5.773409843444824
],
[
1.836859941482544,
1.8485499620437622,
1.9003700017929077
],
[
0.006839999929070473,
3.7227699756622314,
3.8456599712371826
],... | [
true,
true,
true
] | Ag16 | Ag | A | [
"Ag"
] | [
1
] | [
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"deepmd_set.000_406"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1000333288690455813576148 | 10003332886904558135761480031566565861616704046179482880342160128359108663313527582059119470867768989930705834404299056339229563940604626995794254267137641 | 2025-04-16T21:56:50 | DS_t0ec1irmeo59_0 | 1 | VASP | DFT-PBE-D3 | -76.883996 | [
[
-0.15072389990115087,
-0.9181162385998054,
0.2736915040248625
],
[
2.3881302609459243,
-2.686964944373315,
-2.0002856802351445
],
[
-0.39080893903086755,
-0.4985613837272853,
0.2402679949091479
],
[
-3.0660083247991476,
2.06186253757333,
0.26356109321347... | [
[
11.762712993603815,
-0.2840222678630865,
0.3883313162901285
],
[
-0.2840222678630865,
9.710178243672088,
6.506277144724106
],
[
0.3883313162901285,
6.506277144724106,
8.679472292926558
]
] | true | null | null | null | null | null | 4.43103 | 2.141721 | null | CO_7945226927090083499165644 | 794522692709008349916564462648169237262044524392861932173083916580330357196030895068122144027012891620928646856385793704706013665124548544822636943081726 | 7265628412341926797190783872489955365091068587864033363747056324121771850057598807707806657161460933776195900041766657273430917359887375870488244561453687 | [
[
8.453527450561523,
0,
0
],
[
0.11794446408748627,
4.269779205322266,
0
],
[
-0.328351229429245,
0.17448551952838898,
13.901344299316406
]
] | [
[
1.0081499814987183,
2.2576498985290527,
5.382080078125
],
[
7.668129920959473,
2.883539915084839,
1.8386499881744385
],
[
6.467979907989502,
2.8843600749969482,
6.314780235290527
],
[
6.289219856262207,
0.1647700071334839,
3.024739980697632
],
[
... | [
true,
true,
true
] | Ag7Au17 | Ag7Au17 | A17B7 | [
"Ag",
"Au"
] | [
0.2916666666666667,
0.7083333333333334
] | [
47,
47,
47,
47,
47,
47,
47,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 24 | 2 | 0 | [
0,
0,
0
] | [
"data.655_set.000_11"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1000356742662881725934801 | 10003567426628817259348016240996470510935592808161319282603322251552343400210147995592440713675435682300053074853073167992656573459737918293633553347517634 | 2025-04-16T16:49:28 | DS_t0ec1irmeo59_0 | 1 | VASP | DFT-PBE-D3 | -24.732815 | [
[
0.07851677277599488,
0.332019406287341,
-0.09939341312273836
],
[
-0.1184741982642165,
-0.6279276146218148,
-0.027111642292738082
],
[
-0.4103151295559923,
0.05063974855517509,
0.07221910960044801
],
[
-0.2787107173013102,
-0.48476693710374613,
0.4667951... | [
[
177.62559051861672,
5.107410709812029,
-1.3255000786556468
],
[
5.107410709812029,
178.2254712485173,
1.1785247720962497
],
[
-1.3255000786556468,
1.1785247720962497,
172.79746990907523
]
] | true | null | null | null | null | null | 1.429716 | 0.768061 | null | CO_3508899491762183369479967 | 3508899491762183369479967974184553100384951776388003976654715261158308615124956308101137796167617504709914095554623234940308090689209679204243460098942 | 13323188061578305031124397416774812427028136144457901754739079704299256395415507218128072482778889215443399892721192675057262177401500273567208973186697392 | [
[
4.998733043670654,
0,
0
],
[
2.399484872817993,
4.3315911293029785,
0
],
[
0.05823986604809761,
-0.04765754193067551,
8.276656150817871
]
] | [
[
1.2495800256729126,
0.7025099992752075,
2.074090003967285
],
[
3.711019992828369,
2.151639938354492,
4.14192008972168
],
[
1.2740000486373901,
2.106909990310669,
8.270520210266113
],
[
3.6967499256134033,
2.1687300205230713,
0.006810000166296959
],
[... | [
true,
true,
true
] | Ag13Au3 | Ag13Au3 | A13B3 | [
"Ag",
"Au"
] | [
0.8125,
0.1875
] | [
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
79,
79,
79
] | 16 | 2 | 0 | [
0,
0,
0
] | [
"deepmd_set.000_88"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1000415194681358575310214 | 10004151946813585753102147886786040693812719582418053593525970987176841442786136838143726388747930129683607335503704183903102281509368553102674196203189248 | 2025-04-16T16:52:33 | DS_t0ec1irmeo59_0 | 1 | VASP | DFT-PBE-D3 | -49.880272 | [
[
1.0893784494452778,
0.9344884118713126,
0.5959614203249173
],
[
-0.05321313652029474,
2.811861560809518,
-1.4354205769645834
],
[
2.122786754200379,
-0.0024164344529827853,
-2.938079326170147
],
[
-1.8708780951065493,
-0.037658348246352544,
0.89072363186... | [
[
18.60943538783009,
-2.6043766164617574,
3.111632779415909
],
[
-2.6043766164617574,
19.956379445760685,
0.6829612750042265
],
[
3.111632779415909,
0.6829612750042265,
21.570616319115402
]
] | true | null | null | null | null | null | 4.293673 | 2.61854 | null | CO_7508595832498451394771034 | 7508595832498451394771034261901883488067603669925194689467336702105573372321270410595232086729718464346043135110471653842460029832214197539591700234978029 | 767122024217272635741944472850579174510754082419736062488178156187336749790340249943118740269997902392928151883210111388455493626222925300988512527626203 | [
[
6.623376846313477,
0,
0
],
[
0.03002251125872135,
6.400494575500488,
0
],
[
-0.1407494693994522,
-0.01949099823832512,
6.599152565002441
]
] | [
[
6.502379894256592,
6.086440086364746,
3.232530117034912
],
[
3.3957600593566895,
6.160940170288086,
3.3712000846862793
],
[
1.2095199823379517,
1.8151099681854248,
5.1727800369262695
],
[
5.180300235748291,
1.4040499925613403,
4.7670698165893555
],
[... | [
true,
true,
true
] | Ag11Au5 | Ag11Au5 | A11B5 | [
"Ag",
"Au"
] | [
0.6875,
0.3125
] | [
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
79,
79,
79,
79,
79
] | 16 | 2 | 0 | [
0,
0,
0
] | [
"data.450_set.000_7"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1000495979367542582350834 | 10004959793675425823508341191444871786883707729587390791500168121159312820185938489396682679505037541903975874519953444836474460878667342589284103938996369 | 2025-04-16T17:27:47 | DS_t0ec1irmeo59_0 | 1 | VASP | DFT-PBE-D3 | -59.51043 | [
[
0.3788774686800264,
-0.31230936336294424,
0.37427802629110746
],
[
-0.018792217357797975,
-0.6261407579231479,
1.7856685517557684
],
[
-0.6854502385200671,
-0.229258905717901,
-1.0065360065858067
],
[
-0.49366832233231067,
0.5183269600388738,
-1.24089894... | [
[
5.609706901572437,
-0.6728127451072315,
0.15244339318176642
],
[
-0.6728127451072315,
6.748925985616086,
0.8571847361505647
],
[
0.15244339318176642,
0.8571847361505647,
17.362330535971665
]
] | true | null | null | null | null | null | 4.005342 | 1.412513 | null | CO_1147986963055472391406992 | 11479869630554723914069927887082158153604000804968272562666355840305788209129943195105144579550355318692781096045833787936619801585695463282546944015172637 | 1512566845189120574553851361377222220306831705159431853331682940773995156320512640780450773794780606229374397839346033533532987890856808050936601085075419 | [
[
5.754089832305908,
0,
0
],
[
2.9440488815307617,
5.166031360626221,
0
],
[
-0.04659659042954445,
-0.2837505638599396,
9.516032218933105
]
] | [
[
4.28026008605957,
3.3580400943756104,
9.28866958618164
],
[
7.7316999435424805,
3.67615008354187,
4.795499801635742
],
[
6.923600196838379,
4.688370227813721,
7.454820156097412
],
[
4.920730113983154,
3.394670009613037,
4.6875
],
[
6.146160125732... | [
true,
true,
true
] | Au16 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"data.011_set.000_3"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1000441631769800681633881 | 10004416317698006816338814871391587474099447761948713074631900401864617904137126594670546112832215382626574276175956364964769098493305799797227248213462336 | 2025-04-16T21:37:22 | DS_t0ec1irmeo59_0 | 1 | VASP | DFT-PBE-D3 | -57.523748 | [
[
0.0008477716820619544,
-0.0010423223708363634,
0.04043573207048418
],
[
-0.0010460957487387337,
0.01160507204063467,
0.027824245048165868
],
[
-0.023399621288497943,
-0.01328438351423933,
-0.00392156168453056
],
[
0.029153327030088293,
-0.02382742136861145,
... | [
[
-11.191204622727618,
0.06575845917636643,
0.008191159592300205
],
[
0.06575845917636643,
-11.38452418213178,
0.005644270065172789
],
[
0.008191159592300205,
0.005644270065172789,
-8.812835439482509
]
] | true | null | null | null | null | null | 0.115156 | 0.065024 | null | CO_4341594223425098682356130 | 4341594223425098682356130682016309731548777814645962779167282383820871746926330807648112084780893794527554145679878546307080908918896715929887027278072109 | 1643262153293924871493595109140890287094757907806661746795876949388047681063326339118057631908037604385989330159725390038464564967573864213432152935406288 | [
[
5.8831281661987305,
0,
0
],
[
2.9415640830993652,
5.094939231872559,
0
],
[
0,
0,
9.607108116149902
]
] | [
[
7.353549957275391,
2.5507800579071045,
0.0007800000021234155
],
[
4.412230014801025,
2.5471301078796387,
9.605939865112305
],
[
5.883339881896973,
3.3969099521636963,
2.400559902191162
],
[
2.938420057296753,
3.399480104446411,
2.4035799503326416
],
... | [
true,
true,
true
] | Ag7Au9 | Ag7Au9 | A9B7 | [
"Ag",
"Au"
] | [
0.4375,
0.5625
] | [
47,
47,
47,
47,
47,
47,
47,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16 | 2 | 0 | [
0,
0,
0
] | [
"deepmd_set.000_51"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1000476867621099464394953 | 10004768676210994643949534452781590582529049569890008896780279024322592255778585153841552646427995537722016774245801513045789463495620532019487293325019859 | 2025-04-16T16:05:18 | DS_t0ec1irmeo59_0 | 1 | VASP | DFT-PBE-D3 | -92.934874 | [
[
0.28622125179009955,
0.024934746362527068,
0.15112058533586667
],
[
0.45156174373151736,
0.35226344284894784,
-0.18503637878368895
],
[
1.6785661483627414,
0.8995218966946331,
1.4729506438916116
],
[
-0.3280041807715,
-0.968240219981384,
-0.3764619670247... | [
[
-16.909848891690473,
4.714825379918994,
4.4921470179788585
],
[
4.714825379918994,
-12.091708273338538,
6.810215961484882
],
[
4.4921470179788585,
6.810215961484882,
-1.7711583035645617
]
] | true | null | null | null | null | null | 9.334879 | 1.828067 | null | CO_9153012253895865307653871 | 9153012253895865307653871611624509303285169036584084455463424306575154472130572326010000195531522533754061550663690606409819561058327148294643451603284302 | 1462864243221728509427840538852462797211132343070676215546944402828245981635659902023339491670967779930511537735318955100806145139940020446635019056946993 | [
[
6.275117874145508,
0,
0
],
[
0.15444405376911163,
9.997751235961914,
0
],
[
0.27237510681152344,
0.30661189556121826,
16.87103843688965
]
] | [
[
2.1565799713134766,
0.5287100076675415,
13.290399551391602
],
[
4.809869766235352,
8.291150093078613,
12.304100036621094
],
[
5.1958699226379395,
0.6902099847793579,
8.576510429382324
],
[
3.70740008354187,
7.640679836273193,
3.380850076675415
],
[
... | [
true,
true,
true
] | Ag6Au26 | Ag3Au13 | A13B3 | [
"Ag",
"Au"
] | [
0.1875,
0.8125
] | [
47,
47,
47,
47,
47,
47,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32 | 2 | 0 | [
0,
0,
0
] | [
"data.528_set.000_4"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1000413987197627789044809 | 10004139871976277890448096584855873787506900422932317325628239613750476629540054969626875904761396701138632934257213214922418785473567668652473396555796705 | 2025-04-16T16:23:19 | DS_t0ec1irmeo59_0 | 1 | VASP | DFT-PBE-D3 | -27.099417 | [
[
-0.3607848098065921,
0.17400382485394064,
-0.7992419172719919
],
[
-0.2581291138514925,
0.0062607894391424265,
0.015017517272850795
],
[
-0.3385268277357657,
-0.08219306503551024,
0.037619927428340846
],
[
-0.04822060475202036,
-0.35106868305183475,
0.24... | [
[
149.80035641556168,
-4.389205324677568,
-0.711609456923101
],
[
-4.389205324677568,
141.83525162940205,
0.7621709654391957
],
[
-0.711609456923101,
0.7621709654391957,
161.78447796609143
]
] | true | null | null | null | null | null | 0.893997 | 0.534002 | null | CO_5103241025705595873464143 | 5103241025705595873464143774496510892843151763153529867223143805960034143440434070594631347859982069366521568582725144230754712416913581669563356773545897 | 10479058668079675737405336470844911882860062848722253321035420356340495282007536087736272227110773118394494709466845324180003681509116128525342352156269916 | [
[
5.034152984619141,
0,
0
],
[
2.617417573928833,
4.4434051513671875,
0
],
[
0.035905517637729645,
-0.03922015428543091,
8.129589080810547
]
] | [
[
3.8401401042938232,
2.2126998901367188,
0.028629999607801437
],
[
5.122660160064697,
2.950010061264038,
2.0308101177215576
],
[
2.642469882965088,
4.4169697761535645,
4.068620204925537
],
[
2.6103200912475586,
2.956279993057251,
6.09935998916626
],
[... | [
true,
true,
true
] | Ag16 | Ag | A | [
"Ag"
] | [
1
] | [
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"deepmd_set.000_147"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1000481339442775057740711 | 10004813394427750577407117556541637977239577014728542208133452183802544271434515907530705249503693661112658875655863649414315499633588595349658010090129225 | 2025-04-16T18:45:21 | DS_t0ec1irmeo59_0 | 1 | VASP | DFT-PBE-D3 | -45.406823 | [
[
-0.00042517505294919697,
0.03099904485871205,
0.008566185311782833
],
[
-0.026209815439622586,
0.0016249665020806091,
-0.04875669422782659
],
[
0.030850046919552232,
-0.08743035923709515,
0.027667129893062945
],
[
0.017480211860814276,
-0.04324350594023764,
... | [
[
-45.364084723527235,
0.9205616449748191,
0.5249741262271164
],
[
0.9205616449748191,
-45.52759642085756,
-0.9976736616975782
],
[
0.5249741262271164,
-0.9976736616975782,
-45.56551540536344
]
] | true | null | null | null | null | null | 0.099748 | 0.061263 | null | CO_4973698997464351104857437 | 4973698997464351104857437987784353699476219121174774237058340657598647733807273976846499184856873949248934201814324271567107052460078063879958546761518031 | 6584720581506617993427906017109344459968306220688638645507015504699956864664683148241294087574782046852821845439286378181494446614492880366260722163785850 | [
[
7.432484149932861,
0,
0
],
[
0.21434225142002106,
7.879008769989014,
0
],
[
0.1160694882273674,
-0.19646866619586945,
7.825831413269043
]
] | [
[
2.01747989654541,
1.8509999513626099,
5.86506986618042
],
[
7.478909969329834,
-0.06358999758958817,
3.9074699878692627
],
[
3.922060012817383,
7.8411102294921875,
0.009720000438392162
],
[
3.774790048599243,
-0.091559998691082,
3.878309965133667
],
... | [
true,
true,
true
] | AgAu15 | AgAu15 | A15B | [
"Ag",
"Au"
] | [
0.0625,
0.9375
] | [
47,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16 | 2 | 0 | [
0,
0,
0
] | [
"deepmd_set.000_215"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1000589844431005631417255 | 10005898444310056314172557245374630295604902105911147981104712472907184419244445572099397529954806303646314950847627855307671054154586545424561331953040842 | 2025-04-16T16:56:16 | DS_t0ec1irmeo59_0 | 1 | VASP | DFT-PBE-D3 | -99.588124 | [
[
0.3727516118557215,
0.5705050197117838,
0.14981129046677882
],
[
-0.14201629439109614,
0.2032692434540391,
1.711110713842711
],
[
-1.4271958229071509,
0.31873559275060004,
-1.2038219081723511
],
[
0.08808041078496834,
-0.839646788997153,
-1.2149496068960... | [
[
-18.338275493584753,
0.11122427906067912,
-3.3867848992869947
],
[
0.11122427906067912,
-30.835709696334792,
-1.826399379292848
],
[
-3.3867848992869947,
-1.826399379292848,
-14.532189685703058
]
] | true | null | null | null | null | null | 5.751118 | 1.285472 | null | CO_6371549181216931398334668 | 6371549181216931398334668353056204724388320250759494934543325517947246681263463009483895785947369261338884685309421660008912019098324028649708465576431086 | 6145417893776541624342171885980856746026339747040854227591214875312621850026818012441841961084384706758237103596731930969190035390851660720126992138399114 | [
[
9.106962203979492,
0,
0
],
[
-0.20622386038303375,
9.15772819519043,
0
],
[
0.011798097752034664,
0.2751331627368927,
9.11323070526123
]
] | [
[
4.024640083312988,
4.758649826049805,
8.826020240783691
],
[
4.214980125427246,
8.65841007232666,
0.5127400159835815
],
[
6.600679874420166,
3.154860019683838,
4.189430236816406
],
[
1.5397299528121948,
9.063859939575195,
3.2899301052093506
],
[
... | [
true,
true,
true
] | Ag10Au22 | Ag5Au11 | A11B5 | [
"Ag",
"Au"
] | [
0.3125,
0.6875
] | [
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32 | 2 | 0 | [
0,
0,
0
] | [
"data.074_set.000_0"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1000536500902942196395936 | 10005365009029421963959367798197337522819030737485614661289899418077057583394059355069959650117245968909090861594323534659149995485776932999647019744636818 | 2025-04-16T16:57:01 | DS_t0ec1irmeo59_0 | 1 | VASP | DFT-PBE-D3 | -42.304778 | [
[
-1.4510807231404017,
-0.1434463477315369,
-0.4901978279756411
],
[
0.5402793626536607,
-0.0021391427762845086,
0.00048792869725997057
],
[
0.3732933717456077,
-0.6680686214238338,
0.03811576310133098
],
[
-0.05452627117808516,
0.4777787121249172,
-0.1945... | [
[
-6.195526945530806,
-0.4321964019684078,
0.8930624209423739
],
[
-0.4321964019684078,
-6.849639290500081,
0.2587732258370992
],
[
0.8930624209423739,
0.2587732258370992,
-0.3416791445394338
]
] | true | null | null | null | null | null | 1.538345 | 0.795023 | null | CO_9448326453051124440048688 | 9448326453051124440048688626280773414096813371416849865103181525571258324577915571147540789724768897434578852110366173024237077125953991968351194734404248 | 5109222611116748310273174280935396701001671689801510325167219631496780895170056656184051594167579626085271910138360558857745840009441355948857807089014207 | [
[
4.0992817878723145,
0,
0
],
[
0.055581483989953995,
4.266997814178467,
0
],
[
0.3032592833042145,
-0.00427599111571908,
18.008188247680664
]
] | [
[
0.3156200051307678,
0.07914000004529953,
8.11223030090332
],
[
2.1372499465942383,
4.248680114746094,
2.007420063018799
],
[
2.181299924850464,
2.171190023422241,
4.0244598388671875
],
[
0.16665999591350555,
4.148139953613281,
4.079500198364258
],
[
... | [
true,
true,
true
] | Au12 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 12 | 1 | 0 | [
0,
0,
0
] | [
"data.027_set.000_43"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1000554855158107248496385 | 10005548551581072484963850547345009299828861510853171439247761467904019290102801431162700961209423205528105803238276501317789207291807460776016753900579711 | 2025-04-16T17:18:55 | DS_t0ec1irmeo59_0 | 1 | VASP | DFT-PBE-D3 | -148.62822 | [
[
0.5056956470131592,
0.8088860397504931,
-0.5443225104624734
],
[
0.3563663194835081,
-0.19289629780505485,
0.30293381767315014
],
[
-0.9522862886158513,
0.000531439767817235,
-0.7405432177276082
],
[
-3.8081981799866194,
-0.0864950898443439,
-0.168561477... | [
[
24.609805131493328,
-6.088067745802883,
8.019964002106178
],
[
-6.088067745802883,
4.3169607414148174,
4.73979814444811
],
[
8.019964002106178,
4.73979814444811,
5.042532652096909
]
] | true | null | null | null | null | null | 5.577933 | 1.413587 | null | CO_2596002638725995828317564 | 2596002638725995828317564085978104291078229211458257414611947691143183505623980396906319842150477441046729209511496258362683656281841387950992922504691057 | 11564898034325355711300888656997518897576023660123343280119921261942959260888074875835316000184608164687960237904685530000348524900975353904616929779320258 | [
[
11.002910614013672,
0,
0
],
[
2.8061535358428955,
4.951935768127441,
0
],
[
-0.2558528482913971,
-0.0863567665219307,
16.80035400390625
]
] | [
[
10.218600273132324,
0.6699000000953674,
6.714590072631836
],
[
4.781670093536377,
3.2746798992156982,
9.731510162353516
],
[
4.7893900871276855,
0.6101400256156921,
7.405059814453125
],
[
7.858099937438965,
3.140429973602295,
9.620610237121582
],
[
... | [
true,
true,
true
] | Ag36Au12 | Ag3Au | A3B | [
"Ag",
"Au"
] | [
0.75,
0.25
] | [
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 48 | 2 | 0 | [
0,
0,
0
] | [
"data.821_set.000_14"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1000599734205079693564339 | 10005997342050796935643394372830227247492262714270952991876971425939613453606574992891570305398458589665652109395825646751050922496187217752619602677289908 | 2025-04-16T17:18:32 | DS_t0ec1irmeo59_0 | 1 | VASP | DFT-PBE-D3 | -17.984383 | [
[
-0.39259726470509504,
-0.13087238645008004,
0.09668417707305943
],
[
0.4468956117780006,
0.5557711997171584,
0.6584979319522871
],
[
-0.16562617796109935,
0.5807876313532814,
-0.23881407022808696
],
[
0.1294824793578998,
-0.6997539835863016,
0.6042794791... | [
[
215.021357219781,
-4.560908143544632,
2.7236618018557563
],
[
-4.560908143544632,
184.74207486804488,
3.2832120530987208
],
[
2.7236618018557563,
3.2832120530987208,
193.6678221853296
]
] | true | null | null | null | null | null | 1.437153 | 0.871418 | null | CO_8445086635314902280985874 | 8445086635314902280985874328429586158093184025055208791914086745688577758611296491257863662709928573495891937640180907442249343760682539058304356879690743 | 3828107073556684360169762622823075363962321558721867597645217924122066175555723633764255957748970330759944750999831610338026419282586243723797620714133152 | [
[
4.813311576843262,
0,
0
],
[
2.4910411834716797,
4.39915132522583,
0
],
[
-0.14669953286647797,
-0.13122200965881348,
8.172181129455566
]
] | [
[
3.6700499057769775,
2.1846699714660645,
0.0101500004529953
],
[
3.558690071105957,
2.084130048751831,
4.0578999519348145
],
[
1.1747699975967407,
0.7173399925231934,
2.0405499935150146
],
[
4.824379920959473,
4.3292999267578125,
4.064630031585693
],
... | [
true,
true,
true
] | Ag14Au2 | Ag7Au | A7B | [
"Ag",
"Au"
] | [
0.875,
0.125
] | [
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
79,
79
] | 16 | 2 | 0 | [
0,
0,
0
] | [
"deepmd_set.000_34"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1000592549326607393999409 | 10005925493266073939994094845573600390050764408039780702316032019589237772709399675249367352740073877680066896495389992650417929832103341820915297850402400 | 2025-04-16T16:32:54 | DS_t0ec1irmeo59_0 | 1 | VASP | DFT-PBE-D3 | -56.489622 | [
[
0.03672059148277515,
0.03001123145219626,
0.047881947975163805
],
[
-0.020430451836840433,
-0.01794742818277784,
-0.08593042449186859
],
[
0.049809348632155824,
0.013292735440275538,
0.03783031115258964
],
[
0.026851861853365005,
-0.026842498118156127,
0... | [
[
-6.753633737116848,
0.9606693414283825,
-0.0838717303417115
],
[
0.9606693414283825,
-6.8233717440476145,
-0.21628828249688803
],
[
-0.0838717303417115,
-0.21628828249688803,
-6.542769386088356
]
] | true | null | null | null | null | null | 0.117563 | 0.066261 | null | CO_6729963810521182075887786 | 672996381052118207588778675383193766074486790032701645967605993416872419263748977987588340651566381648306382755399846991044202623914174575187497546577687 | 5431267350311836134590311603849985542839459061264764956516772622073021769788389351802824287267873491455726719744908072687937364547876207046831258440500198 | [
[
5.816268444061279,
0,
0
],
[
2.829063653945923,
5.034236907958984,
0
],
[
0.01825597696006298,
0.06427391618490219,
9.626328468322754
]
] | [
[
8.64109992980957,
5.027760028839111,
0.003329999977722764
],
[
2.9120099544525146,
0.039570000022649765,
4.816259860992432
],
[
2.8535799980163574,
3.3703300952911377,
2.41267991065979
],
[
1.4493900537490845,
0.8864099979400635,
7.217780113220215
],
... | [
true,
true,
true
] | Ag9Au7 | Ag9Au7 | A9B7 | [
"Ag",
"Au"
] | [
0.5625,
0.4375
] | [
47,
47,
47,
47,
47,
47,
47,
47,
47,
79,
79,
79,
79,
79,
79,
79
] | 16 | 2 | 0 | [
0,
0,
0
] | [
"deepmd_set.000_36"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1000557346715518966396583 | 10005573467155189663965837906751066033347324712611598036347900165013013997124891404428313837995359848777750421463486070974818523648815263506875368915813051 | 2025-04-16T21:29:37 | DS_t0ec1irmeo59_0 | 1 | VASP | DFT-PBE-D3 | -59.929075 | [
[
0.05950035752507855,
0.006865009803166868,
-0.09570014942384265
],
[
-0.17483314729097438,
0.007709036311757171,
0.16322996560902295
],
[
-0.05831172990109606,
0.04173003972651675,
-0.08391583375670014
],
[
0.15770413707881667,
0.068247161602509,
0.17020... | [
[
29.70783745676735,
0.2079615660413941,
0.26477083930007517
],
[
0.2079615660413941,
27.88646487984122,
-1.789198786331913
],
[
0.26477083930007517,
-1.789198786331913,
34.35599420898043
]
] | true | null | null | null | null | null | 0.241865 | 0.135079 | null | CO_6521884125661485952443620 | 652188412566148595244362072654493046309666874664041515270361068971484226531764509533375187250424253914109854816386275631952251381204710756175368189713841 | 11886636957002216859762038720639424910607866406121397792726406728273476723754990335021555092159601631483282059749089850633021578006042739813123005826724278 | [
[
5.578215599060059,
0,
0
],
[
2.77597713470459,
4.8931660652160645,
0
],
[
-0.034992516040802,
0.23518528044223785,
9.145734786987305
]
] | [
[
2.7684500217437744,
3.322690010070801,
2.293790102005005
],
[
4.182159900665283,
2.4475300312042236,
0.0009699999936856329
],
[
4.159379959106445,
2.5590999126434326,
4.566880226135254
],
[
6.92503023147583,
2.6818199157714844,
9.143899917602539
],
[... | [
true,
true,
true
] | AgAu15 | AgAu15 | A15B | [
"Ag",
"Au"
] | [
0.0625,
0.9375
] | [
47,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16 | 2 | 0 | [
0,
0,
0
] | [
"deepmd_set.000_6"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1000531175919178169908004 | 10005311759191781699080040440966266996269171109706969299847530842553534983070604775033812258430030748053197135066577383507047295859307293320636944605207245 | 2025-04-16T20:58:52 | DS_t0ec1irmeo59_0 | 1 | VASP | DFT-PBE-D3 | -105.934925 | [
[
0.005577227464241375,
0.04793088205211646,
-0.042314654756571174
],
[
-0.051989883855515305,
-0.051381110084136566,
0.0050452273714515355
],
[
-0.04653588376992247,
0.0053692275102415685,
-0.06223356643833314
],
[
-0.0063007724095906995,
0.05421011043794974,... | [
[
25.981969536348284,
-0.005110803060235918,
0.010136098289361753
],
[
-0.005110803060235918,
25.96246414570277,
-0.04412630134160475
],
[
0.010136098289361753,
-0.04412630134160475,
25.930969617890984
]
] | true | null | null | null | null | null | 0.17917 | 0.081022 | null | CO_5801145246813125982417950 | 5801145246813125982417950705474091860184645353735434629893695165729255763437480662493157935676964205455955393702404648937740830962478192540621122381893103 | 4687783500020121288533705085577897530977656270937208941553209601478382255061718634950107818633106405586056312372557149053338426419117965993559488078909515 | [
[
7.987199783325195,
0,
0
],
[
0,
7.987199783325195,
0
],
[
0,
0,
7.987199783325195
]
] | [
[
3.9935998916625977,
1.9967999458312988,
5.9903998374938965
],
[
3.9935998916625977,
3.9935998916625977,
3.9935998916625977
],
[
3.9935998916625977,
5.9903998374938965,
1.9967999458312988
],
[
3.9935998916625977,
0,
3.9935998916625977
],
[
5.99039... | [
true,
true,
true
] | Ag27Au5 | Ag27Au5 | A27B5 | [
"Ag",
"Au"
] | [
0.84375,
0.15625
] | [
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
79,
79,
79,
79,
79
] | 32 | 2 | 0 | [
0,
0,
0
] | [
"deepmd_set.000_0"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1000512791609018365795713 | 10005127916090183657957136805525057490803765179640271677079272694006413892391818195665996739171671950489215381658983315552375019501012155225641831929137766 | 2025-04-16T18:10:42 | DS_t0ec1irmeo59_0 | 1 | VASP | DFT-PBE-D3 | -86.420473 | [
[
-0.04033688799869219,
0.15890596846534238,
0.4850858131601194
],
[
0.041960650410711176,
-0.6746232065647191,
-0.7224756106761181
],
[
0.165020814141921,
0.4708814149583757,
-0.2520208318779054
],
[
-0.23852003459385224,
-0.009728895239589084,
-0.1667313... | [
[
151.9869039752317,
-9.70790620919899,
-3.4516242232349166
],
[
-9.70790620919899,
143.1482377120398,
5.462156609595879
],
[
-3.4516242232349166,
5.462156609595879,
146.33913904030726
]
] | true | null | null | null | null | null | 1.263389 | 0.64533 | null | CO_6774186301930603881886077 | 6774186301930603881886077055528089174376427052890673512516568607609604042936705341073500204640131967224713169311606032677490294659638365286569441835438777 | 4563164753033063550884960025709392851616364275993287952721769171193443453911142690105117750753700985163317549912179420411570075248116233605451908464346903 | [
[
7.3492112159729,
0,
0
],
[
0.1768718659877777,
7.613072395324707,
0
],
[
0.06711908429861069,
-0.12854480743408203,
7.5287275314331055
]
] | [
[
3.7217700481414795,
-0.058150000870227814,
3.723439931869507
],
[
5.580160140991211,
1.9323699474334717,
0.043049998581409454
],
[
7.552919864654541,
7.535620212554932,
3.7660999298095703
],
[
3.7075700759887695,
0.013890000060200691,
0.00471000000834465... | [
true,
true,
true
] | Ag32 | Ag | A | [
"Ag"
] | [
1
] | [
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"deepmd_set.000_379"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1000600791521040945189501 | 1000600791521040945189501258009517581037237597191879460921711849953990069040543527938440336488017126946282802532463723629617525193591959882840817232334890 | 2025-04-16T18:16:44 | DS_t0ec1irmeo59_0 | 1 | VASP | DFT-PBE-D3 | -38.97186 | [
[
-1.0044760785420401,
-0.03627526260489563,
-0.1404160158241761
],
[
0.11329794286098069,
0.13213357529736464,
0.251554180073303
],
[
-2.2980790308373282,
2.503933522961245,
0.21897853717495985
],
[
0.21167066237297727,
-0.2999436760333361,
-1.17930561722... | [
[
-12.623404492144356,
-3.9205475528934484,
-1.0595143834050136
],
[
-3.9205475528934484,
-11.70865360710658,
1.3335222608368158
],
[
-1.0595143834050136,
1.3335222608368158,
-9.99716274047303
]
] | true | null | null | null | null | null | 3.762755 | 1.180413 | null | CO_6779539556890989483026799 | 6779539556890989483026799613501849055904059102767898762363826451319391603826306727987864630801177672834731713878975288640081668233184737679467829858411473 | 833773814820729920785040315867734555677735916502453993925863032488133489736345167184772323740987427320136389126592423616135293656825000806815630832066798 | [
[
4.332900524139404,
0,
0
],
[
0.03699229285120964,
4.296942710876465,
0
],
[
-0.4948148727416992,
0.3450206220149994,
17.098365783691406
]
] | [
[
3.6886301040649414,
2.0027599334716797,
6.573110103607178
],
[
3.3856899738311768,
0.11107999831438065,
4.109560012817383
],
[
2.630009889602661,
1.3014400005340576,
17.002399444580078
],
[
1.3662500381469727,
2.097709894180298,
4.7472100257873535
],
... | [
true,
true,
true
] | Au12 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 12 | 1 | 0 | [
0,
0,
0
] | [
"data.025_set.000_65"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1000640610872574579555610 | 10006406108725745795556108858569964132018103345362367365673517397400855580142936980397580294157906585875090019755661919753359615807733109034489927064541084 | 2025-04-16T18:59:11 | DS_t0ec1irmeo59_0 | 1 | VASP | DFT-PBE-D3 | -51.893048 | [
[
-0.5760120858601929,
0.7291935494741378,
-0.23622928569932788
],
[
0.12118271961113893,
0.3974420920359957,
0.0029608423258140008
],
[
0.6824308214025488,
-0.7157977865953727,
0.34095737832537465
],
[
-0.2901602096333397,
-0.09099818132576494,
-0.0663625... | [
[
45.19726107592838,
0.4593336217297551,
2.635446690801799
],
[
0.4593336217297551,
49.134522050630736,
1.0536266605997016
],
[
2.635446690801799,
1.0536266605997016,
54.523309329669964
]
] | true | null | null | null | null | null | 1.046102 | 0.572469 | null | CO_1433395980537902372740571 | 1433395980537902372740571249962649697870250647404820905662892818676718465070857136530814215665429181388713114584653517762774082363530608140881585921243691 | 2908034695596289634606533706303021054944826624515396616782385637262165617723309546060695474896190536409537118533651487258492540181979100533186526049552171 | [
[
5.527222633361816,
0,
0
],
[
2.7279694080352783,
4.701965808868408,
0
],
[
-0.21294380724430084,
-0.08993540704250336,
8.8489408493042
]
] | [
[
1.3044400215148926,
2.2781200408935547,
4.412660121917725
],
[
4.0241899490356445,
2.284759998321533,
4.395359992980957
],
[
2.6061699390411377,
-0.012529999949038029,
4.393199920654297
],
[
4.085549831390381,
0.7754999995231628,
2.2353100776672363
],
... | [
true,
true,
true
] | Ag10Au6 | Ag5Au3 | A5B3 | [
"Ag",
"Au"
] | [
0.625,
0.375
] | [
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
79,
79,
79,
79,
79,
79
] | 16 | 2 | 0 | [
0,
0,
0
] | [
"deepmd_set.000_218"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1000615095305040141590562 | 10006150953050401415905623325484276015295608084875972384242056654051578259480384959652542895527225777493209905418424819791110237438295596524636265664020425 | 2025-04-17T17:45:49 | DS_t0ec1irmeo59_0 | 1 | VASP | DFT-PBE-D3 | -40.577319 | [
[
-0.006080165805425473,
0.007266455526596772,
0.007621689936319816
],
[
0.01196023173938203,
-0.0002456179010083281,
0.0017700428149310442
],
[
-0.00008798318549072892,
-0.004485856067218323,
0.006215650895785801
],
[
-0.0019297199882472782,
-0.00684797959312... | [
[
-32.02968274776603,
-0.0815393675845657,
0.11823650186266235
],
[
-0.0815393675845657,
-32.12514726936884,
-0.07947099625119308
],
[
0.11823650186266235,
-0.07947099625119308,
-32.0254076985886
]
] | true | null | null | null | null | null | 0.02035 | 0.010755 | null | CO_3663303408569952560151633 | 3663303408569952560151633938596334630583455336334107981404746646017748867330314964832491681759506110845212169584511753082041106383006349754980270209968595 | 1678999464771601461024998064663057299938913193614723606068825504983997875339239104734830226973889404891848718904614891843575533665877658968430925222191031 | [
[
7.529067516326904,
0,
0
],
[
0.20769250392913818,
7.706985950469971,
0
],
[
-0.17561505734920502,
0.1996355801820755,
7.578439235687256
]
] | [
[
1.9189000129699707,
5.9516801834106445,
5.687550067901611
],
[
-0.05297999829053879,
4.067800045013428,
7.5677900314331055
],
[
0.14390000700950623,
7.779640197753906,
3.8035800457000732
],
[
1.796929955482483,
2.066740036010742,
5.698080062866211
],
... | [
true,
true,
true
] | Ag16 | Ag | A | [
"Ag"
] | [
1
] | [
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"deepmd_set.000_449"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1000704093697104593101588 | 10007040936971045931015885912715932506435359212522011127614614572581720599201156268148987352171595903898526046025214452053532578443328538495714635340219265 | 2025-04-16T17:19:38 | DS_t0ec1irmeo59_0 | 1 | VASP | DFT-PBE-D3 | -108.075057 | [
[
-0.7755052393758111,
0.24354647469663682,
0.5235451108386081
],
[
0.06861306590560862,
0.008642208189026807,
-0.2093145677876534
],
[
0.1698773011724281,
0.5320234246919987,
0.0674746630893623
],
[
0.4727188200499376,
0.2907142496776744,
0.28786074756021... | [
[
-4.729297976216731,
-5.28757364799939,
1.1740531979468032
],
[
-5.28757364799939,
-1.2029447915688394,
1.9983068735951541
],
[
1.1740531979468032,
1.9983068735951541,
-5.951026939656273
]
] | true | null | null | null | null | null | 4.631826 | 1.243004 | null | CO_9227784836105460361206976 | 9227784836105460361206976865713098593780418696684572672970713030966502206843345845083402862133846230896179958140470175329864892979260908184886103607889325 | 11792288680938182176062342477787422072310662279836126131632136450415754195602001967733429136713938793809624601669471804777511275426000596305039391402892662 | [
[
8.41464900970459,
0,
0
],
[
0.11140540987253189,
8.601606369018555,
0
],
[
-0.028848452493548393,
-0.02251461334526539,
8.311233520507812
]
] | [
[
4.380430221557617,
6.485270023345947,
6.151589870452881
],
[
6.462830066680908,
6.657680034637451,
4.450769901275635
],
[
4.102590084075928,
2.0197598934173584,
6.19773006439209
],
[
6.5306901931762695,
2.1946799755096436,
4.171360015869141
],
[
... | [
true,
true,
true
] | Ag16Au16 | AgAu | AB | [
"Ag",
"Au"
] | [
0.5,
0.5
] | [
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32 | 2 | 0 | [
0,
0,
0
] | [
"data.120_set.000_14"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1000854604064649336414888 | 10008546040646493364148888903432853467803936859969839931540702255411889809135475589966084497351426185229890477547852759047827465095926957335725274135341004 | 2025-04-16T21:51:00 | DS_t0ec1irmeo59_0 | 1 | VASP | DFT-PBE-D3 | -41.479759 | [
[
-0.18334496646522333,
0.046192109528959246,
-0.06908164980386491
],
[
-0.1644670209856162,
-0.29130201228533686,
7.482447063201951
],
[
0.19538336816336546,
-0.17817922177868314,
-0.40598968034339683
],
[
0.176320096648859,
0.002899980783804479,
0.075149... | [
[
30.296039227411164,
0.1735978672058897,
1.56581247120228
],
[
0.1735978672058897,
26.06830586816124,
-0.2845171774804376
],
[
1.56581247120228,
-0.2845171774804376,
15.978139800178862
]
] | true | null | null | null | null | null | 7.868939 | 2.82708 | null | CO_1305190498541218870777053 | 13051904985412188707770531578415647816979530608039539023875782899646104010298431390196180830862277019539034784963497410383984341010062973113951905353676150 | 1179349810901584634021414173037021001735632720875292755731393707006564702697690502877971877334522869287189044847561241223893756931355556042850048501547063 | [
[
4.186548233032227,
0,
0
],
[
0.08659567683935165,
4.26339054107666,
0
],
[
-0.3158312439918518,
-0.017850156873464584,
11.294157981872559
]
] | [
[
2.0509800910949707,
2.1139299869537354,
4.139989852905273
],
[
0.11858999729156494,
4.261149883270264,
0.10075999796390533
],
[
3.940079927444458,
0.008940000087022781,
8.195449829101562
],
[
4.134500026702881,
4.25501012802124,
4.108029842376709
],
... | [
true,
true,
true
] | Au12 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 12 | 1 | 0 | [
0,
0,
0
] | [
"data.026_set.000_28"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
End of preview. Expand in Data Studio
Cite this dataset
Wang, Y., Wang, X., Zhang, L., Xu, B., and Wang, H. AgAu-nanoalloy MSMSE 2021. ColabFit, 2023. https://doi.org/10.60732/a222a0f6
Cite this dataset
Wang, Y., Wang, X., Zhang, L., Xu, B., and Wang, H. AgAu-nanoalloy MSMSE 2021. ColabFit, 2023. https://doi.org/10.60732/a222a0f6This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_t0ec1irmeo59_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
AgAu-nanoalloy MSMSE 2021
Description
Approximately 50,000 configurations of Au, Ag and AuAg used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential.
Dataset authors
Yinan Wang, Xiaoyang Wang, Linfeng Zhang, Ben Xu, Han Wang
Publication
https://doi.org/10.1088/1361-651X/ac4002
Original data link
https://www.aissquare.com/datasets/detail?pageType=datasets&name=AgAu-nanoalloy
License
LGPL-3.0-only
Number of unique molecular configurations
51702
Number of atoms
1186478
Elements included
Ag, Au
Properties included
energy, atomic forces, cauchy stress
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
- Downloads last month
- 6