sha1 large_stringlengths 40 40 | name large_stringlengths 2 12 | symbols large listlengths 2 17 | atomic_numbers large listlengths 2 17 | geometry large listlengths 2 17 | molecular_charge float64 0 0 | molecular_multiplicity int64 1 1 | atom-count:all int64 2 17 | atom-count:non-h int64 0 5 | fragments int64 1 1 | graph:all large listlengths 1 18 | graph:non-h large listlengths 0 9 | singlet-triplet-gap-s0-t1@b3lyp/def2-tzvp float64 0 0.37 ⌀ | tae:frac[(T)]@ccsd(t)/6-31g* float64 0 0.29 ⌀ | tae:frac[(T)]@w1-f12 float64 0 0.06 ⌀ | tae@b3lyp-d3/def2-qzvp float64 0.03 2.54 ⌀ | tae@b3lyp-d3/def2-svp float64 0.03 2.56 ⌀ | tae@b3lyp-d3/def2-tzvp float64 0.03 2.54 ⌀ | tae@b3lyp-d3/ma-def2-qzvp float64 0.03 2.54 ⌀ | tae@b3lyp-d3/ma-def2-svp float64 0.03 2.55 ⌀ | tae@b3lyp-d3/ma-def2-tzvp float64 0.03 2.54 ⌀ | tae@b3lyp/def2-qzvp float64 0.03 2.52 ⌀ | tae@b3lyp/def2-svp float64 0.03 2.54 ⌀ | tae@b3lyp/def2-tzvp float64 0.03 2.52 ⌀ | tae@b3lyp/ma-def2-qzvp float64 0.03 2.52 ⌀ | tae@b3lyp/ma-def2-svp float64 0.03 2.53 ⌀ | tae@b3lyp/ma-def2-tzvp float64 0.03 2.52 ⌀ | tae@b97-3c float64 0 2.45 | tae@b97m-v/def2-qzvp float64 0.03 2.55 ⌀ | tae@b97m-v/def2-svp float64 0.03 2.58 ⌀ | tae@b97m-v/def2-tzvp float64 0.03 2.54 ⌀ | tae@b97m-v/ma-def2-qzvp float64 0.03 2.55 ⌀ | tae@b97m-v/ma-def2-svp float64 0.06 2.58 ⌀ | tae@b97m-v/ma-def2-tzvp float64 0.07 2.54 ⌀ | tae@gfn1-xtb float64 0.15 260 ⌀ | tae@gfn2-xtb float64 0.1 3.14 ⌀ | tae@m062x-d3/def2-qzvp float64 0.03 2.54 ⌀ | tae@m062x-d3/def2-svp float64 0.04 2.55 ⌀ | tae@m062x-d3/def2-tzvp float64 0.03 2.54 ⌀ | tae@m062x-d3/ma-def2-qzvp float64 0.03 2.54 ⌀ | tae@m062x-d3/ma-def2-svp float64 0.04 2.55 ⌀ | tae@m062x-d3/ma-def2-tzvp float64 0.03 2.54 ⌀ | tae@m062x/def2-qzvp float64 0.03 2.54 ⌀ | tae@m062x/def2-svp float64 0.04 2.55 ⌀ | tae@m062x/def2-tzvp float64 0.03 2.54 ⌀ | tae@m062x/ma-def2-qzvp float64 0.03 2.54 ⌀ | tae@m062x/ma-def2-svp float64 0.04 2.55 ⌀ | tae@m062x/ma-def2-tzvp float64 0.03 2.54 ⌀ | tae@pbeh-3c float64 0.03 2.62 | tae@r2scan-3c float64 0.02 2.57 ⌀ | tae@r2scan-d3/def2-qzvp float64 0.03 2.55 ⌀ | tae@r2scan-d3/def2-svp float64 0.03 2.56 ⌀ | tae@r2scan-d3/def2-tzvp float64 0.03 2.55 ⌀ | tae@r2scan-d3/ma-def2-qzvp float64 0.03 2.55 ⌀ | tae@r2scan-d3/ma-def2-svp float64 0.03 2.56 ⌀ | tae@r2scan-d3/ma-def2-tzvp float64 0.03 2.54 ⌀ | tae@r2scan/def2-qzvp float64 0.02 2.55 ⌀ | tae@r2scan/def2-svp float64 0.03 2.56 ⌀ | tae@r2scan/def2-tzvp float64 0.02 2.54 ⌀ | tae@r2scan/ma-def2-qzvp float64 0.03 2.55 ⌀ | tae@r2scan/ma-def2-svp float64 0.03 2.56 ⌀ | tae@r2scan/ma-def2-tzvp float64 0.02 2.54 ⌀ | tae@revdsd-pbep86-d3/def2-qzvp float64 0.03 2.56 ⌀ | tae@revdsd-pbep86-d3/def2-svp float64 0.03 2.52 ⌀ | tae@revdsd-pbep86-d3/def2-tzvp float64 0.03 2.52 ⌀ | tae@revdsd-pbep86-d3/ma-def2-qzvp float64 0.03 2.56 ⌀ | tae@revdsd-pbep86-d3/ma-def2-svp float64 0.03 2.52 ⌀ | tae@revdsd-pbep86-d3/ma-def2-tzvp float64 0.03 2.52 ⌀ | tae@revdsd-pbep86/def2-qzvp float64 0.03 2.55 ⌀ | tae@revdsd-pbep86/def2-svp float64 0.03 2.52 ⌀ | tae@revdsd-pbep86/def2-tzvp float64 0.03 2.51 ⌀ | tae@revdsd-pbep86/ma-def2-qzvp float64 0.03 2.55 ⌀ | tae@revdsd-pbep86/ma-def2-svp float64 0.03 2.51 ⌀ | tae@revdsd-pbep86/ma-def2-tzvp float64 0.03 2.51 ⌀ | tae@w1-f12 float64 0.03 2.55 | tae@wb97m-v/def2-qzvp float64 0.03 2.55 ⌀ | tae@wb97m-v/def2-svp float64 0.03 2.59 ⌀ | tae@wb97m-v/def2-tzvp float64 0.03 2.54 ⌀ | tae@wb97m-v/ma-def2-qzvp float64 0.03 2.55 ⌀ | tae@wb97m-v/ma-def2-svp float64 0.03 2.58 ⌀ | tae@wb97m-v/ma-def2-tzvp float64 0.03 2.54 ⌀ | tae@wb97x-2/def2-qzvp float64 0.03 2.53 ⌀ | tae@wb97x-2/def2-svp float64 0.03 2.5 ⌀ | tae@wb97x-2/def2-tzvp float64 0.03 2.49 ⌀ | tae@wb97x-2/ma-def2-qzvp float64 0.03 2.53 ⌀ | tae@wb97x-2/ma-def2-svp float64 0.03 2.49 ⌀ | tae@wb97x-2/ma-def2-tzvp float64 0.03 2.49 ⌀ | tae@wb97x-d3/def2-qzvp float64 0.04 2.56 ⌀ | tae@wb97x-d3/def2-svp float64 0.04 2.58 ⌀ | tae@wb97x-d3/def2-tzvp float64 0.04 2.56 ⌀ | tae@wb97x-d3/ma-def2-qzvp float64 0.04 2.56 ⌀ | tae@wb97x-d3/ma-def2-svp float64 0.04 2.58 ⌀ | tae@wb97x-d3/ma-def2-tzvp float64 0.04 2.56 ⌀ | tae@wb97x-v/def2-qzvp float64 0.03 2.55 ⌀ | tae@wb97x-v/def2-svp float64 0.03 2.56 ⌀ | tae@wb97x-v/def2-tzvp float64 0.03 2.54 ⌀ | tae@wb97x-v/ma-def2-qzvp float64 0.03 2.55 ⌀ | tae@wb97x-v/ma-def2-svp float64 0.03 2.56 ⌀ | tae@wb97x-v/ma-def2-tzvp float64 0.03 2.54 ⌀ | tae@wb97x/def2-qzvp float64 0.03 2.54 ⌀ | tae@wb97x/def2-svp float64 0.03 2.56 ⌀ | tae@wb97x/def2-tzvp float64 0.03 2.54 ⌀ | tae@wb97x/ma-def2-qzvp float64 0.03 2.54 ⌀ | tae@wb97x/ma-def2-svp float64 0.03 2.55 ⌀ | tae@wb97x/ma-def2-tzvp float64 0.03 2.54 ⌀ | tae[HF]@w1-f12 float64 0 1.97 | tae[∆(T)]@w1-f12 float64 0 0.06 | tae[∆CCSD]@w1-f12 float64 0.03 0.57 | tae[∆CV]@w1-f12 float64 -0.01 0.01 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
03afc990f7d4449a344a330791cbc4bf17811970 | C2H5PSi | [
"C",
"C",
"P",
"Si",
"H",
"H",
"H",
"H",
"H"
] | [
6,
6,
15,
14,
1,
1,
1,
1,
1
] | [
[
5.57950368,
0.66383917,
0.00108045
],
[
2.89753832,
0.093476,
-0.00092717
],
[
0.14093015,
-0.84185008,
-0.00050183
],
[
-4.13516981,
0.60936397,
0.00247865
],
[
5.90135042,
2.65219462,
0.46505709
],
[
6.41089489,
0.30239287,
... | 0 | 1 | 9 | 4 | 1 | [
[
0,
1
],
[
0,
4
],
[
0,
5
],
[
0,
6
],
[
1,
2
],
[
2,
3
],
[
3,
7
],
[
3,
8
]
] | [
[
0,
1
],
[
1,
2
],
[
2,
3
]
] | 0.062484 | 0.018595 | 0.024255 | 1.150435 | 1.14742 | 1.149269 | 1.150278 | 1.141942 | 1.148494 | 1.136713 | 1.133699 | 1.135547 | 1.136557 | 1.12822 | 1.134772 | 1.099242 | 1.163603 | 1.167683 | 1.160559 | 1.163346 | 1.162048 | 1.159273 | 1.740481 | 1.451322 | 1.14515 | 1.141183 | 1.144555 | 1.144959 | 1.136984 | 1.144172 | 1.145065 | 1.141098 | 1.14447 | 1.144873 | 1.136899 | 1.144087 | 1.153374 | 1.151123 | 1.152685 | 1.148843 | 1.150747 | 1.152604 | 1.145884 | 1.150425 | 1.150588 | 1.146746 | 1.148649 | 1.150506 | 1.143786 | 1.148327 | 1.152198 | 1.114203 | 1.131124 | 1.151916 | 1.112535 | 1.130838 | 1.145279 | 1.107284 | 1.124206 | 1.144997 | 1.105617 | 1.12392 | 1.14422 | 1.147359 | 1.157705 | 1.147803 | 1.147078 | 1.149553 | 1.14649 | 1.136315 | 1.103161 | 1.119257 | 1.135991 | 1.101308 | 1.118801 | 1.15987 | 1.157746 | 1.159655 | 1.159581 | 1.155061 | 1.159032 | 1.144189 | 1.14143 | 1.143195 | 1.144063 | 1.136955 | 1.142549 | 1.138084 | 1.13596 | 1.137868 | 1.137795 | 1.133275 | 1.137245 | 0.803733 | 0.027645 | 0.308379 | 0.004463 |
03b076ae8a51c210b7f9b486ce477a756abace5e | C2H5PS | [
"C",
"C",
"P",
"S",
"H",
"H",
"H",
"H",
"H"
] | [
6,
6,
15,
16,
1,
1,
1,
1,
1
] | [
[
4.15548744,
1.73505446,
0.00004205
],
[
2.90654705,
-0.79391219,
-0.0000999
],
[
-0.15910057,
-1.32187823,
0.00003475
],
[
-3.0324674,
0.90385915,
-0.00001885
],
[
5.36229768,
1.95940358,
-1.66144566
],
[
2.77245248,
3.2589168... | 0 | 1 | 9 | 4 | 1 | [
[
0,
1
],
[
0,
4
],
[
0,
5
],
[
0,
6
],
[
1,
2
],
[
1,
7
],
[
2,
3
],
[
2,
8
]
] | [
[
0,
1
],
[
1,
2
],
[
2,
3
]
] | 0.094905 | 0.016089 | 0.021474 | 1.211124 | 1.19947 | 1.20898 | 1.211013 | 1.195007 | 1.208462 | 1.196768 | 1.185115 | 1.194624 | 1.196657 | 1.180651 | 1.194107 | 1.149695 | 1.226028 | 1.224641 | 1.222571 | 1.225852 | 1.219962 | 1.221787 | 1.795851 | 1.484303 | 1.208817 | 1.195903 | 1.207425 | 1.20867 | 1.192577 | 1.207139 | 1.208738 | 1.195823 | 1.207346 | 1.208591 | 1.192497 | 1.20706 | 1.216051 | 1.214121 | 1.220618 | 1.20913 | 1.217681 | 1.220549 | 1.206973 | 1.217497 | 1.21838 | 1.206893 | 1.215443 | 1.218311 | 1.204735 | 1.215259 | 1.215399 | 1.165349 | 1.19233 | 1.21519 | 1.165601 | 1.19231 | 1.208561 | 1.158511 | 1.185492 | 1.208352 | 1.158763 | 1.185472 | 1.207833 | 1.213383 | 1.213643 | 1.21209 | 1.21316 | 1.207097 | 1.211122 | 1.200233 | 1.153252 | 1.180875 | 1.199987 | 1.15327 | 1.180698 | 1.22806 | 1.216391 | 1.226532 | 1.227882 | 1.214736 | 1.226121 | 1.214316 | 1.202141 | 1.212457 | 1.214222 | 1.198865 | 1.212034 | 1.207437 | 1.195768 | 1.205909 | 1.207258 | 1.194113 | 1.205498 | 0.866954 | 0.025837 | 0.310383 | 0.00466 |
03b07ba3e85bcbb382e6ac34a234bb54eace9753 | BCH6LiN2 | [
"B",
"Li",
"C",
"N",
"N",
"H",
"H",
"H",
"H",
"H",
"H"
] | [
5,
3,
6,
7,
7,
1,
1,
1,
1,
1,
1
] | [
[
3.03648602,
1.10996169,
0.00250191
],
[
-0.26951078,
3.48774634,
0.55401524
],
[
1.56316117,
-1.47424641,
-0.27679787
],
[
-1.14819735,
-1.61310656,
0.55664361
],
[
-2.54404962,
0.60811024,
-0.45635219
],
[
5.24447476,
0.83809... | 0 | 1 | 11 | 5 | 1 | [
[
0,
1
],
[
0,
2
],
[
0,
5
],
[
1,
4
],
[
2,
3
],
[
2,
6
],
[
2,
7
],
[
3,
4
],
[
3,
8
],
[
4,
9
],
[
4,
10
]
] | [
[
0,
1
],
[
0,
2
],
[
1,
4
],
[
2,
3
],
[
3,
4
]
] | 0.040524 | 0.011963 | 0.019489 | 1.354236 | 1.36073 | 1.348487 | 1.354231 | 1.358521 | 1.348739 | 1.339929 | 1.346424 | 1.33418 | 1.339925 | 1.344215 | 1.334433 | 1.282372 | 1.345566 | 1.365753 | 1.341533 | 1.345482 | null | null | 2.020744 | 1.927283 | 1.345328 | 1.35287 | 1.343458 | 1.345183 | 1.351928 | 1.343668 | 1.345255 | 1.352797 | 1.343386 | 1.34511 | 1.351856 | 1.343595 | 1.362038 | 1.348483 | 1.342552 | 1.34844 | 1.336138 | 1.342519 | 1.348659 | 1.336356 | 1.340339 | 1.346227 | 1.333924 | 1.340306 | 1.346446 | 1.334143 | 1.352486 | 1.314289 | 1.322363 | 1.355493 | 1.319833 | 1.326322 | 1.346366 | 1.308168 | 1.316243 | 1.349373 | 1.313713 | 1.320201 | 1.341961 | 1.354448 | 1.378673 | 1.351874 | 1.354227 | 1.374727 | 1.3512 | 1.332298 | 1.298873 | 1.306623 | 1.331889 | 1.303799 | 1.310406 | 1.362156 | 1.36958 | 1.356951 | 1.362145 | 1.369709 | 1.357019 | 1.351493 | 1.360416 | 1.346951 | 1.351484 | 1.358414 | 1.346829 | 1.344421 | 1.351844 | 1.339216 | 1.34441 | 1.351974 | 1.339284 | 0.912471 | 0.026028 | 0.397039 | 0.006423 |
03b0956b39720e1b36714c3163b6124b7b05b28f | AlHLiPS | [
"Li",
"Al",
"S",
"P",
"H"
] | [
3,
13,
16,
15,
1
] | [
[
3.80390112,
1.89657597,
1.58445435
],
[
-3.42355816,
-0.67095579,
0.30625621
],
[
1.94106995,
-1.74488351,
-0.10896931
],
[
0.02807242,
2.02768096,
-0.43221073
],
[
2.73375636,
-2.20309227,
-2.48915657
]
] | 0 | 1 | 5 | 4 | 1 | [
[
0,
2
],
[
0,
3
],
[
1,
3
],
[
2,
3
],
[
2,
4
]
] | [
[
0,
2
],
[
0,
3
],
[
1,
3
],
[
2,
3
]
] | 0.083931 | 0.02952 | 0.038698 | 0.438606 | 0.434428 | 0.437243 | 0.438715 | 0.42957 | 0.436725 | 0.423614 | 0.419436 | 0.422251 | 0.423723 | 0.414577 | 0.421732 | 0.402429 | 0.453924 | 0.45554 | 0.454704 | 0.453916 | null | null | 0.817806 | 0.568924 | 0.449928 | 0.443766 | 0.447953 | 0.449886 | 0.440183 | 0.447441 | 0.449922 | 0.44376 | 0.447947 | 0.44988 | 0.440177 | 0.447435 | 0.433334 | 0.435956 | 0.442372 | 0.436295 | 0.440101 | 0.442405 | 0.434143 | 0.440044 | 0.440496 | 0.43442 | 0.438225 | 0.44053 | 0.432268 | 0.438168 | 0.442977 | 0.407793 | 0.429224 | 0.442812 | 0.408445 | 0.429525 | 0.433369 | 0.398185 | 0.419617 | 0.433204 | 0.398838 | 0.419917 | 0.440558 | 0.44923 | 0.451584 | 0.449684 | 0.449126 | 0.444792 | 0.447971 | 0.436146 | 0.403497 | 0.42462 | 0.435981 | 0.403873 | 0.424745 | 0.472576 | 0.467288 | 0.471504 | 0.472515 | 0.465431 | 0.471307 | 0.444309 | 0.437421 | 0.44239 | 0.44433 | 0.434284 | 0.442051 | 0.438001 | 0.432713 | 0.43693 | 0.43794 | 0.430856 | 0.436732 | 0.268587 | 0.01697 | 0.152961 | 0.002041 |
03b0b595138aac88514bce605da720ab1f4eb5f5 | AlClH2LiN | [
"Cl",
"Al",
"N",
"Li",
"H",
"H"
] | [
17,
13,
7,
3,
1,
1
] | [
[
2.56662462,
0.12812304,
0.00058025
],
[
-1.29414602,
-1.52248736,
-0.00071641
],
[
-3.1608331,
1.15131433,
0.0017902
],
[
-0.58554144,
3.39895399,
-0.00358778
],
[
-1.34798386,
-4.48692907,
-0.00452022
],
[
-5.06615238,
1.1428... | 0 | 1 | 6 | 4 | 1 | [
[
0,
1
],
[
0,
3
],
[
1,
2
],
[
1,
3
],
[
1,
4
],
[
2,
3
],
[
2,
5
]
] | [
[
0,
1
],
[
0,
3
],
[
1,
2
],
[
1,
3
],
[
2,
3
]
] | 0.151746 | 0.013889 | 0.021711 | 0.681826 | 0.680468 | 0.67812 | 0.682039 | 0.679055 | 0.67828 | 0.672323 | 0.670965 | 0.668617 | 0.672536 | 0.669552 | 0.668777 | 0.64203 | 0.692018 | 0.694928 | 0.69015 | 0.692135 | null | null | 1.035382 | 0.968523 | 0.686897 | 0.685375 | 0.684932 | 0.686936 | 0.685659 | 0.684962 | 0.686871 | 0.685349 | 0.684906 | 0.68691 | 0.685633 | 0.684936 | 0.677949 | 0.681419 | 0.685858 | 0.683801 | 0.681592 | 0.685957 | 0.684792 | 0.681974 | 0.684584 | 0.682526 | 0.680317 | 0.684682 | 0.683518 | 0.680699 | 0.689636 | 0.659191 | 0.672493 | 0.691397 | 0.664723 | 0.675192 | 0.683638 | 0.653193 | 0.666495 | 0.685399 | 0.658725 | 0.669194 | 0.688175 | 0.689183 | 0.697171 | 0.688287 | 0.689165 | 0.694818 | 0.687329 | 0.684276 | 0.655895 | 0.669311 | 0.684358 | 0.661096 | 0.671934 | 0.704376 | 0.700088 | 0.700148 | 0.704474 | 0.702293 | 0.700647 | 0.687453 | 0.684503 | 0.683557 | 0.687575 | 0.685026 | 0.683736 | 0.683589 | 0.679301 | 0.679361 | 0.683686 | 0.681506 | 0.679859 | 0.484613 | 0.014904 | 0.186957 | 0.001701 |
03b15cb5e1911c89937953405d5f704483446e81 | AlCHOSi | [
"O",
"Si",
"C",
"Al",
"H"
] | [
8,
14,
6,
13,
1
] | [
[
4.52537548,
0.67697358,
0.07449897
],
[
1.5926338,
-0.25531206,
0.02521916
],
[
-1.17533906,
-1.69327867,
-0.01617107
],
[
-4.0195883,
0.59581436,
-0.01062579
],
[
5.57512647,
0.55373506,
-1.40540873
]
] | 0 | 1 | 5 | 4 | 1 | [
[
0,
1
],
[
0,
4
],
[
1,
2
],
[
2,
3
]
] | [
[
0,
1
],
[
1,
2
],
[
2,
3
]
] | 0.057664 | 0.035376 | 0.043895 | 0.621321 | 0.612104 | 0.618355 | 0.621231 | 0.609068 | 0.617949 | 0.611573 | 0.602357 | 0.608607 | 0.611484 | 0.599321 | 0.608202 | 0.607824 | 0.638861 | 0.632487 | 0.637408 | 0.638666 | 0.628358 | 0.636329 | 1.196775 | 0.917114 | 0.631303 | 0.620201 | 0.630131 | 0.631208 | 0.618293 | 0.629947 | 0.63127 | 0.620168 | 0.630098 | 0.631175 | 0.61826 | 0.629914 | 0.598582 | 0.626807 | 0.636399 | 0.626552 | 0.633412 | 0.636314 | 0.625167 | 0.633317 | 0.635113 | 0.625267 | 0.632127 | 0.635028 | 0.623882 | 0.632031 | 0.635126 | 0.600721 | 0.622294 | 0.635174 | 0.603177 | 0.622685 | 0.629169 | 0.594764 | 0.616337 | 0.629217 | 0.59722 | 0.616728 | 0.635672 | 0.626727 | 0.623756 | 0.625424 | 0.626563 | 0.618975 | 0.624324 | 0.628171 | 0.595482 | 0.616973 | 0.62819 | 0.597953 | 0.617351 | 0.636309 | 0.624798 | 0.633508 | 0.636127 | 0.62488 | 0.633374 | 0.618752 | 0.607155 | 0.615711 | 0.618657 | 0.605474 | 0.615363 | 0.615829 | 0.604319 | 0.613029 | 0.615647 | 0.6044 | 0.612895 | 0.393249 | 0.027835 | 0.213037 | 0.001552 |
03b1b1c5dc4b2289b6d7c2d7a10ffef7bff89c6c | AlHN2 | [
"N",
"Al",
"N",
"H"
] | [
7,
13,
7,
1
] | [
[
1.70216737,
1.27714207,
0
],
[
-1.90296497,
-0.03758208,
0
],
[
1.71515584,
-1.06446033,
0
],
[
3.46478084,
-1.9489253,
0
]
] | 0 | 1 | 4 | 3 | 1 | [
[
0,
1
],
[
0,
2
],
[
1,
2
],
[
2,
3
]
] | [
[
0,
1
],
[
0,
2
],
[
1,
2
]
] | 0.051691 | 0.033397 | 0.042973 | 0.452764 | 0.453677 | 0.450934 | 0.452696 | 0.449554 | 0.450724 | 0.448464 | 0.449377 | 0.446634 | 0.448396 | 0.445254 | 0.446424 | 0.43067 | 0.449427 | 0.451178 | 0.449406 | 0.449309 | 0.44663 | 0.448433 | 0.898134 | 0.771408 | 0.451144 | 0.449484 | 0.451234 | 0.451012 | 0.44683 | 0.451172 | 0.451144 | 0.449484 | 0.451234 | 0.451011 | 0.44683 | 0.451172 | 0.432709 | 0.437959 | 0.441758 | 0.440894 | 0.439711 | 0.441703 | 0.438582 | 0.43968 | 0.4412 | 0.440336 | 0.439153 | 0.441144 | 0.438023 | 0.439122 | 0.452253 | 0.427775 | 0.440875 | 0.455672 | 0.430751 | 0.444544 | 0.449825 | 0.425348 | 0.438448 | 0.453245 | 0.428323 | 0.442116 | 0.446793 | 0.457252 | 0.461618 | 0.456747 | 0.457079 | 0.456361 | 0.455871 | 0.442649 | 0.42292 | 0.433429 | 0.442607 | 0.425064 | 0.436934 | 0.45598 | 0.454918 | 0.454317 | 0.455879 | 0.453182 | 0.454119 | 0.455331 | 0.45506 | 0.453807 | 0.45529 | 0.451531 | 0.453507 | 0.448397 | 0.447336 | 0.446734 | 0.448296 | 0.4456 | 0.446536 | 0.224334 | 0.019137 | 0.201848 | 0.001474 |
03b3141f0022fa585bf3b6b2a2297a75795e4268 | AlHLiMgP | [
"Li",
"Al",
"P",
"Mg",
"H"
] | [
3,
13,
15,
12,
1
] | [
[
7.39123601,
2.72600111,
0.03654093
],
[
3.27286044,
-0.01207624,
-0.01810692
],
[
-0.57041829,
-1.63282328,
0.09417575
],
[
-5.08984162,
1.39087624,
-0.0023229
],
[
-0.41245615,
-1.57303358,
-2.60866804
]
] | 0 | 1 | 5 | 4 | 1 | [
[
0,
1
],
[
1,
2
],
[
2,
3
],
[
2,
4
]
] | [
[
0,
1
],
[
1,
2
],
[
2,
3
]
] | 0.032292 | null | 0.047742 | 0.294619 | 0.294395 | 0.293785 | 0.29462 | 0.292288 | 0.293663 | 0.282199 | 0.281975 | 0.281365 | 0.2822 | 0.279868 | 0.281243 | 0.274334 | 0.307578 | 0.312084 | 0.308963 | 0.307469 | null | null | 0.59376 | 0.46356 | 0.294422 | 0.293897 | 0.293251 | 0.294409 | 0.292371 | 0.29316 | 0.29435 | 0.293825 | 0.293179 | 0.294337 | 0.292299 | 0.293088 | 0.292551 | 0.294154 | 0.299684 | 0.299314 | 0.298501 | 0.2997 | 0.298416 | 0.298621 | 0.297935 | 0.297566 | 0.296752 | 0.297951 | 0.296668 | 0.296873 | 0.295252 | 0.27405 | 0.284767 | 0.295199 | 0.274676 | 0.285266 | 0.287783 | 0.266581 | 0.277298 | 0.28773 | 0.267207 | 0.277797 | 0.293039 | 0.290271 | 0.297279 | 0.291591 | 0.290202 | 0.293577 | 0.290644 | 0.288807 | 0.271016 | 0.280338 | 0.288731 | 0.271669 | 0.280779 | 0.319179 | 0.318994 | 0.318966 | 0.319068 | 0.318821 | 0.319088 | 0.292728 | 0.29089 | 0.291511 | 0.292724 | 0.289827 | 0.291583 | 0.291418 | 0.291232 | 0.291204 | 0.291306 | 0.29106 | 0.291326 | 0.162101 | 0.013998 | 0.117093 | -0.000153 |
03b49f591f294fe5befab6b0edf79cb22b1e9453 | AlH2MgNSi | [
"N",
"Mg",
"Al",
"Si",
"H",
"H"
] | [
7,
12,
13,
14,
1,
1
] | [
[
2.73655507,
0.00029129,
0.0026573
],
[
-0.86620163,
-0.00155675,
0.00557185
],
[
-5.99654343,
0.00074387,
-0.0025148
],
[
5.70680534,
0.00049079,
-0.0031599
],
[
-7.64490184,
2.52174445,
-0.0071838
],
[
-7.64267935,
-2.5222819... | 0 | 1 | 6 | 4 | 1 | [
[
0,
1
],
[
0,
3
],
[
1,
2
],
[
2,
4
],
[
2,
5
]
] | [
[
0,
1
],
[
0,
3
],
[
1,
2
]
] | 0.084822 | 0.026232 | 0.030779 | 0.57858 | 0.575281 | 0.576294 | 0.578451 | 0.57105 | 0.57585 | 0.56946 | 0.566161 | 0.567174 | 0.569331 | 0.561931 | 0.56673 | 0.543655 | 0.59168 | 0.585988 | 0.589669 | 0.591471 | 0.581315 | 0.588338 | 0.919941 | 0.900268 | 0.572984 | 0.568449 | 0.572495 | 0.572822 | 0.565447 | 0.572248 | 0.572921 | 0.568386 | 0.572431 | 0.572759 | 0.565384 | 0.572184 | 0.568963 | 0.572503 | 0.581782 | 0.577838 | 0.579245 | 0.5817 | 0.575616 | 0.579252 | 0.580481 | 0.576537 | 0.577944 | 0.580399 | 0.574315 | 0.577951 | 0.588265 | 0.558563 | 0.573188 | 0.590092 | 0.55986 | 0.575156 | 0.583076 | 0.553374 | 0.567999 | 0.584902 | 0.554671 | 0.569966 | 0.582761 | 0.577355 | 0.58129 | 0.577212 | 0.577131 | 0.575356 | 0.576132 | 0.58546 | 0.561625 | 0.573198 | 0.58553 | 0.562321 | 0.575027 | 0.602451 | 0.595535 | 0.600409 | 0.602245 | 0.5944 | 0.600335 | 0.588156 | 0.582931 | 0.585605 | 0.588071 | 0.580325 | 0.585415 | 0.584282 | 0.577366 | 0.58224 | 0.584076 | 0.576231 | 0.582166 | 0.387767 | 0.017984 | 0.178553 | -0.001544 |
03b5ad679c7ddde0220dce5d4ed5abfb55a74d8d | HMgNSSi | [
"N",
"Mg",
"S",
"Si",
"H"
] | [
7,
12,
16,
14,
1
] | [
[
3.00938819,
0.23942702,
0.00031258
],
[
0.44494547,
2.82377962,
-0.00016745
],
[
-2.63199937,
-0.23801099,
0.00012169
],
[
0.94404576,
-2.26568253,
-0.00017796
],
[
4.88800251,
-0.08399102,
0.00072171
]
] | 0 | 1 | 5 | 4 | 1 | [
[
0,
1
],
[
0,
3
],
[
0,
4
],
[
1,
2
],
[
1,
3
],
[
2,
3
]
] | [
[
0,
1
],
[
0,
3
],
[
1,
2
],
[
1,
3
],
[
2,
3
]
] | 0.068371 | 0.031031 | 0.039382 | 0.58301 | 0.571306 | 0.57958 | 0.582912 | 0.566554 | 0.579464 | 0.570523 | 0.558819 | 0.567093 | 0.570425 | 0.554067 | 0.566977 | 0.538688 | 0.5975 | 0.585753 | 0.595095 | 0.597364 | 0.581566 | 0.594781 | 0.823021 | 0.794288 | 0.586337 | 0.572879 | 0.584149 | 0.586204 | 0.569757 | 0.584175 | 0.586329 | 0.572871 | 0.584141 | 0.586195 | 0.569748 | 0.584167 | 0.567293 | 0.580483 | 0.59711 | 0.584598 | 0.59386 | 0.597029 | 0.582556 | 0.593945 | 0.595564 | 0.583052 | 0.592315 | 0.595483 | 0.581011 | 0.592399 | 0.592768 | 0.548915 | 0.577225 | 0.594482 | 0.552141 | 0.579527 | 0.584382 | 0.540529 | 0.56884 | 0.586096 | 0.543755 | 0.571141 | 0.588255 | 0.58846 | 0.581797 | 0.585833 | 0.588276 | 0.575891 | 0.585305 | 0.586405 | 0.546041 | 0.572811 | 0.586358 | 0.548736 | 0.574996 | 0.61365 | 0.598411 | 0.610758 | 0.613499 | 0.597071 | 0.610792 | 0.590805 | 0.57628 | 0.587271 | 0.590726 | 0.573324 | 0.587205 | 0.583934 | 0.568695 | 0.581041 | 0.583782 | 0.567354 | 0.581076 | 0.371361 | 0.023144 | 0.193179 | 0.000571 |
03b748215b83b37e7ebb800f296b826a5db35f48 | BC2H6N | [
"B",
"N",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H"
] | [
5,
7,
6,
6,
1,
1,
1,
1,
1,
1
] | [
[
0.1614313,
1.6936745,
0.42908512
],
[
-2.06341359,
-0.14026301,
-0.57791115
],
[
0.05759553,
-1.12222823,
0.99089177
],
[
2.20083848,
-0.20150412,
-0.63768949
],
[
-0.15383557,
3.72173349,
1.30760011
],
[
-2.19417123,
-0.74692... | 0 | 1 | 10 | 4 | 1 | [
[
0,
1
],
[
0,
2
],
[
0,
3
],
[
0,
4
],
[
1,
2
],
[
1,
5
],
[
1,
6
],
[
2,
3
],
[
2,
7
],
[
3,
8
],
[
3,
9
]
] | [
[
0,
1
],
[
0,
2
],
[
0,
3
],
[
1,
2
],
[
2,
3
]
] | 0.203612 | 0.010697 | 0.01703 | 1.442503 | 1.45215 | 1.438741 | 1.442339 | 1.447962 | 1.438398 | 1.431948 | 1.441594 | 1.428185 | 1.431783 | 1.437406 | 1.427843 | 1.387157 | 1.447682 | 1.469119 | 1.444118 | 1.447488 | 1.464541 | 1.443329 | 2.023181 | 1.912883 | 1.446542 | 1.458852 | 1.446492 | 1.446335 | 1.455754 | 1.446388 | 1.446499 | 1.458808 | 1.446449 | 1.446292 | 1.455711 | 1.446345 | 1.472805 | 1.456734 | 1.449806 | 1.460089 | 1.445558 | 1.449685 | 1.457629 | 1.445335 | 1.448185 | 1.458468 | 1.443937 | 1.448064 | 1.456007 | 1.443713 | 1.448595 | 1.424526 | 1.423991 | 1.450154 | 1.425398 | 1.425654 | 1.44412 | 1.420052 | 1.419517 | 1.44568 | 1.420923 | 1.42118 | 1.438122 | 1.448948 | 1.475284 | 1.447206 | 1.448671 | 1.469163 | 1.446543 | 1.431239 | 1.409694 | 1.410303 | 1.431056 | 1.410057 | 1.411816 | 1.456675 | 1.467589 | 1.453463 | 1.456542 | 1.465046 | 1.453046 | 1.447058 | 1.460202 | 1.444462 | 1.446943 | 1.456142 | 1.443941 | 1.444289 | 1.455202 | 1.441077 | 1.444156 | 1.452659 | 1.440659 | 1.05241 | 0.024367 | 0.354032 | 0.007312 |
03b788ec2fceae9bde85384adf9898d2888918aa | BCH6NSi | [
"Si",
"N",
"B",
"C",
"H",
"H",
"H",
"H",
"H",
"H"
] | [
14,
7,
5,
6,
1,
1,
1,
1,
1,
1
] | [
[
2.63367008,
0.03076322,
0.00015931
],
[
-0.59774836,
-0.33813459,
-0.00101734
],
[
-2.91565134,
-1.44296364,
0.00037792
],
[
-2.82031946,
1.46722915,
0.00018982
],
[
3.42300822,
1.46587706,
-2.27001102
],
[
3.82716468,
-2.4966... | 0 | 1 | 10 | 4 | 1 | [
[
0,
1
],
[
0,
4
],
[
0,
5
],
[
0,
6
],
[
1,
2
],
[
1,
3
],
[
2,
3
],
[
2,
7
],
[
3,
8
],
[
3,
9
]
] | [
[
0,
1
],
[
1,
2
],
[
1,
3
],
[
2,
3
]
] | 0.195694 | 0.010326 | 0.01447 | 1.364004 | 1.364328 | 1.361398 | 1.363831 | 1.359032 | 1.360792 | 1.351973 | 1.352296 | 1.349367 | 1.3518 | 1.347001 | 1.34876 | 1.29608 | 1.369081 | 1.372965 | 1.363218 | 1.368842 | 1.367473 | 1.362094 | 1.937417 | 1.809594 | 1.362242 | 1.365938 | 1.362973 | 1.36203 | 1.36223 | 1.362692 | 1.362148 | 1.365843 | 1.362879 | 1.361936 | 1.362136 | 1.362598 | 1.378925 | 1.366967 | 1.364045 | 1.364327 | 1.360633 | 1.363927 | 1.361499 | 1.360323 | 1.362139 | 1.362421 | 1.358727 | 1.362021 | 1.359593 | 1.358417 | 1.367133 | 1.332116 | 1.343088 | 1.368618 | 1.332436 | 1.344563 | 1.361803 | 1.326786 | 1.337758 | 1.363288 | 1.327106 | 1.339233 | 1.355988 | 1.364538 | 1.381294 | 1.364421 | 1.364252 | 1.374104 | 1.363382 | 1.353285 | 1.323408 | 1.333563 | 1.353023 | 1.323091 | 1.334847 | 1.377923 | 1.377872 | 1.376107 | 1.377715 | 1.375388 | 1.37564 | 1.368354 | 1.370557 | 1.366364 | 1.368236 | 1.366373 | 1.365756 | 1.36246 | 1.362408 | 1.360644 | 1.362252 | 1.359925 | 1.360177 | 1.02207 | 0.019553 | 0.309611 | 0.004754 |
03b90b787bf57ba0301b14977078e5a13b42d41b | BeH4SSi2 | [
"Si",
"S",
"Be",
"Si",
"H",
"H",
"H",
"H"
] | [
14,
16,
4,
14,
1,
1,
1,
1
] | [
[
3.70266103,
0.62809316,
0.0564092
],
[
-0.1871101,
-2.10623046,
-0.05797387
],
[
0.27167273,
2.82643912,
0.20066638
],
[
-3.33276013,
0.91319087,
-0.02598783
],
[
3.31641849,
0.76800606,
-2.80811326
],
[
-0.33056425,
-2.608359... | 0 | 1 | 8 | 4 | 1 | [
[
0,
1
],
[
0,
2
],
[
0,
4
],
[
1,
3
],
[
1,
5
],
[
2,
3
],
[
3,
6
],
[
3,
7
]
] | [
[
0,
1
],
[
0,
2
],
[
1,
3
],
[
2,
3
]
] | 0.081961 | 0.017664 | 0.023192 | 0.782801 | 0.774692 | 0.780652 | 0.782824 | 0.768457 | 0.779937 | 0.76375 | 0.75564 | 0.7616 | 0.763772 | 0.749406 | 0.760885 | 0.721488 | 0.79828 | 0.793514 | 0.792738 | 0.798135 | 0.78803 | 0.791721 | 1.141083 | 0.908365 | 0.77987 | 0.773961 | 0.778156 | 0.779793 | 0.768916 | 0.777727 | 0.77981 | 0.773901 | 0.778096 | 0.779733 | 0.768856 | 0.777667 | 0.789844 | 0.790244 | 0.79491 | 0.78514 | 0.79218 | 0.7949 | 0.782081 | 0.791997 | 0.792258 | 0.782489 | 0.789528 | 0.792249 | 0.77943 | 0.789345 | 0.785256 | 0.740381 | 0.764221 | 0.784569 | 0.738247 | 0.763932 | 0.774854 | 0.729979 | 0.753819 | 0.774167 | 0.727845 | 0.75353 | 0.775757 | 0.781362 | 0.784357 | 0.781135 | 0.781262 | 0.775869 | 0.779883 | 0.778707 | 0.737416 | 0.760964 | 0.778018 | 0.734906 | 0.760473 | 0.816435 | 0.807847 | 0.815503 | 0.816295 | 0.804263 | 0.815088 | 0.789406 | 0.77937 | 0.787409 | 0.789395 | 0.774923 | 0.786926 | 0.781944 | 0.773355 | 0.781011 | 0.781803 | 0.769771 | 0.780596 | 0.562933 | 0.017947 | 0.19298 | 0.001896 |
03b9e25206681635b482eae38979f0778454049a | Al2CH3N | [
"N",
"Al",
"C",
"Al",
"H",
"H",
"H"
] | [
7,
13,
6,
13,
1,
1,
1
] | [
[
4.82929024,
0.98935817,
0.00010068
],
[
1.88696268,
-0.57385148,
0.00003941
],
[
-1.38241546,
-1.55274443,
0.00006818
],
[
-4.14940881,
0.77539705,
0.00017332
],
[
5.80629571,
1.4774508,
-1.56171139
],
[
5.81633962,
1.46477405... | 0 | 1 | 7 | 4 | 1 | [
[
0,
1
],
[
0,
4
],
[
0,
5
],
[
1,
2
],
[
2,
3
],
[
2,
6
]
] | [
[
0,
1
],
[
1,
2
],
[
2,
3
]
] | 0.07747 | 0.018709 | 0.026301 | 0.842863 | 0.839316 | 0.839034 | 0.842882 | 0.839731 | 0.838971 | 0.831082 | 0.827534 | 0.827252 | 0.8311 | 0.827949 | 0.827189 | 0.803658 | 0.85124 | 0.856464 | 0.849983 | 0.851145 | 0.855056 | 0.84896 | 1.389265 | 1.184238 | 0.844773 | 0.840142 | 0.844409 | 0.844715 | 0.841355 | 0.844277 | 0.844689 | 0.840058 | 0.844324 | 0.844631 | 0.841271 | 0.844192 | 0.834981 | 0.843072 | 0.846798 | 0.844646 | 0.843095 | 0.846813 | 0.846012 | 0.843234 | 0.845156 | 0.843003 | 0.841452 | 0.84517 | 0.844369 | 0.841591 | 0.848977 | 0.817295 | 0.830755 | 0.850968 | 0.823399 | 0.833206 | 0.842346 | 0.810664 | 0.824123 | 0.844337 | 0.816768 | 0.826575 | 0.844599 | 0.844882 | 0.852346 | 0.843603 | 0.844819 | 0.850996 | 0.84267 | 0.838998 | 0.810403 | 0.823511 | 0.839258 | 0.816583 | 0.825965 | 0.861523 | 0.857597 | 0.857683 | 0.861397 | 0.860611 | 0.857764 | 0.840964 | 0.83823 | 0.837489 | 0.840979 | 0.839601 | 0.837445 | 0.839225 | 0.835298 | 0.835385 | 0.839099 | 0.838313 | 0.835466 | 0.576601 | 0.022165 | 0.243981 | 0.001851 |
03ba1d7978d433032a770600ca1d045fa93b6123 | AlBH3NaS | [
"Al",
"Na",
"B",
"S",
"H",
"H",
"H"
] | [
13,
11,
5,
16,
1,
1,
1
] | [
[
4.03962245,
0.2417922,
0.00127968
],
[
-1.36670576,
-3.14400436,
0.00011808
],
[
0.29881943,
1.27931903,
-0.00460291
],
[
-2.93191684,
1.48853807,
0.00095241
],
[
5.52901054,
0.43252777,
2.59507783
],
[
5.53507589,
0.40024118,... | 0 | 1 | 7 | 4 | 1 | [
[
0,
1
],
[
0,
2
],
[
0,
4
],
[
0,
5
],
[
1,
2
],
[
1,
3
],
[
2,
3
],
[
2,
6
]
] | [
[
0,
1
],
[
0,
2
],
[
1,
2
],
[
1,
3
],
[
2,
3
]
] | 0.087876 | 0.016401 | 0.020516 | 0.705523 | 0.710854 | 0.705574 | 0.705457 | 0.706724 | 0.705044 | 0.693751 | 0.699082 | 0.693802 | 0.693685 | 0.694951 | 0.693272 | 0.683245 | 0.732902 | 0.740932 | 0.732323 | 0.732729 | 0.735662 | 0.731302 | 1.083396 | 0.92543 | 0.709164 | 0.716953 | 0.71029 | 0.70909 | 0.713208 | 0.709672 | 0.709119 | 0.716908 | 0.710244 | 0.709045 | 0.713162 | 0.709627 | 0.725372 | 0.723994 | 0.72512 | 0.731608 | 0.724872 | 0.725074 | 0.729369 | 0.724674 | 0.723498 | 0.729986 | 0.723249 | 0.723452 | 0.727747 | 0.723052 | 0.715446 | 0.697004 | 0.701714 | 0.715559 | 0.696381 | 0.701784 | 0.708622 | 0.690181 | 0.694891 | 0.708735 | 0.689558 | 0.694961 | 0.710306 | 0.711809 | 0.727164 | 0.714676 | 0.711694 | 0.721085 | 0.713522 | 0.713179 | 0.697003 | 0.701706 | 0.713284 | 0.696186 | 0.701686 | 0.742274 | 0.745501 | 0.742345 | 0.742201 | 0.743552 | 0.742113 | 0.715447 | 0.719618 | 0.715309 | 0.715406 | 0.717014 | 0.715048 | 0.718288 | 0.721515 | 0.718359 | 0.718215 | 0.719566 | 0.718127 | 0.531605 | 0.014572 | 0.164074 | 0.000055 |
03ba6a85cbd6979b2eb2677359c40e5abb12a366 | B2HLiO2 | [
"B",
"Li",
"B",
"O",
"O",
"H"
] | [
5,
3,
5,
8,
8,
1
] | [
[
0.23387742,
0.2802033,
0.00003863
],
[
3.14162873,
-2.28699811,
-0.00005224
],
[
-2.24487931,
-1.5305786,
0.00001798
],
[
-2.30397118,
1.07640752,
-0.00003523
],
[
2.56369033,
0.96997115,
0.0000136
],
[
-4.02463675,
-2.8976280... | 0 | 1 | 6 | 5 | 1 | [
[
0,
1
],
[
0,
2
],
[
0,
3
],
[
0,
4
],
[
1,
4
],
[
2,
3
],
[
2,
5
]
] | [
[
0,
1
],
[
0,
2
],
[
0,
3
],
[
0,
4
],
[
1,
4
],
[
2,
3
]
] | 0.110743 | 0.015869 | 0.024209 | 0.978117 | 0.99337 | 0.97494 | 0.978061 | 0.984413 | 0.974615 | 0.971742 | 0.986996 | 0.968566 | 0.971686 | 0.978038 | 0.96824 | 0.964512 | 0.987181 | 1.006196 | 0.986804 | 0.987049 | null | null | 1.394668 | 1.436674 | 0.994923 | 1.010443 | 0.994054 | 0.994809 | 1.003397 | 0.994007 | 0.994904 | 1.010423 | 0.994035 | 0.99479 | 1.003378 | 0.993988 | 0.98245 | 0.995315 | 0.996273 | 1.009587 | 0.992861 | 0.996109 | 1.003236 | 0.992632 | 0.995387 | 1.008701 | 0.991975 | 0.995223 | 1.00235 | 0.991746 | 0.98292 | 0.971226 | 0.969147 | 0.982681 | 0.968606 | 0.969427 | 0.979616 | 0.967922 | 0.965843 | 0.979377 | 0.965302 | 0.966123 | 0.981413 | 0.988888 | 1.015792 | 0.988483 | 0.988591 | 1.00539 | 0.987324 | 0.982429 | 0.971623 | 0.970165 | 0.982207 | 0.96805 | 0.970313 | 0.989664 | 1.003318 | 0.986307 | 0.989649 | 0.997384 | 0.986375 | 0.980934 | 0.994819 | 0.978069 | 0.980808 | 0.987071 | 0.977594 | 0.979495 | 0.993149 | 0.976138 | 0.97948 | 0.987215 | 0.976206 | 0.720932 | 0.023595 | 0.230118 | 0.006768 |
03bad71aa4b9697994dd5df322ac39b2b24aa1a6 | CH2MgN2 | [
"N",
"C",
"Mg",
"N",
"H",
"H"
] | [
7,
6,
12,
7,
1,
1
] | [
[
0.91698968,
2.13014554,
0.00070584
],
[
2.14268724,
0.00000257,
-0.00000131
],
[
-2.29692676,
-0.00000241,
0
],
[
0.91699589,
-2.13014392,
-0.00070376
],
[
1.83473847,
3.78920943,
-0.00550792
],
[
1.8347494,
-3.78920517,
0... | 0 | 1 | 6 | 4 | 1 | [
[
0,
1
],
[
0,
2
],
[
0,
4
],
[
1,
2
],
[
1,
3
],
[
2,
3
],
[
3,
5
]
] | [
[
0,
1
],
[
0,
2
],
[
1,
2
],
[
1,
3
],
[
2,
3
]
] | 0.025574 | 0.03873 | 0.045727 | 0.789693 | 0.790299 | 0.785115 | 0.789656 | 0.787608 | 0.785539 | 0.782245 | 0.782852 | 0.777668 | 0.782209 | 0.780161 | 0.778092 | 0.755692 | 0.789496 | 0.794574 | 0.786859 | 0.789435 | 0.791959 | 0.786894 | 1.182102 | 1.248664 | 0.773907 | 0.772653 | 0.771466 | 0.773793 | 0.771768 | 0.77205 | 0.773893 | 0.772638 | 0.771452 | 0.773779 | 0.771753 | 0.772035 | 0.766499 | 0.784091 | 0.794833 | 0.795208 | 0.790466 | 0.794774 | 0.794095 | 0.790728 | 0.793812 | 0.794187 | 0.789445 | 0.793753 | 0.793074 | 0.789707 | 0.792983 | 0.760788 | 0.77422 | 0.796461 | 0.766588 | 0.778506 | 0.789141 | 0.756946 | 0.770378 | 0.792619 | 0.762746 | 0.774664 | 0.784561 | 0.776523 | 0.78382 | 0.773132 | 0.776379 | 0.780099 | 0.773226 | 0.775373 | 0.746583 | 0.758993 | 0.775403 | 0.751864 | 0.763223 | 0.783682 | 0.782655 | 0.77978 | 0.783612 | 0.782724 | 0.779994 | 0.776294 | 0.776546 | 0.772446 | 0.776283 | 0.774366 | 0.772621 | 0.771916 | 0.770888 | 0.768013 | 0.771846 | 0.770958 | 0.768227 | 0.448852 | 0.03574 | 0.297007 | 0.002961 |
03bb769f5a0095b135fccd87684e3561c2a1fc12 | CH2MgOSi | [
"O",
"Si",
"C",
"Mg",
"H",
"H"
] | [
8,
14,
6,
12,
1,
1
] | [
[
4.39574473,
1.03297831,
0.00023026
],
[
1.90314588,
-0.38765165,
-0.00027738
],
[
-1.05611808,
-1.52904083,
0.00044495
],
[
-4.27684984,
0.58483584,
-0.00001819
],
[
-1.22155903,
-3.57742746,
-0.00058923
],
[
-7.01389379,
2.23... | 0 | 1 | 6 | 4 | 1 | [
[
0,
1
],
[
1,
2
],
[
2,
3
],
[
2,
4
],
[
3,
5
]
] | [
[
0,
1
],
[
1,
2
],
[
2,
3
]
] | 0.092096 | 0.025663 | 0.033529 | 0.707657 | 0.696469 | 0.705188 | 0.707538 | 0.695132 | 0.704945 | 0.698395 | 0.687207 | 0.695926 | 0.698276 | 0.685869 | 0.695682 | 0.682652 | 0.726101 | 0.716888 | 0.723941 | 0.725918 | 0.71474 | 0.723444 | 1.157945 | 1.067589 | 0.705872 | 0.693806 | 0.704836 | 0.705772 | 0.693556 | 0.704842 | 0.705824 | 0.693758 | 0.704788 | 0.705725 | 0.693508 | 0.704795 | 0.690959 | 0.710569 | 0.725251 | 0.714567 | 0.72327 | 0.725127 | 0.714044 | 0.723117 | 0.723965 | 0.713281 | 0.721984 | 0.723841 | 0.712758 | 0.721831 | 0.718715 | 0.679558 | 0.702618 | 0.718612 | 0.682947 | 0.702922 | 0.71371 | 0.674553 | 0.697613 | 0.713608 | 0.677942 | 0.697917 | 0.716003 | 0.709909 | 0.706288 | 0.708537 | 0.709725 | 0.704094 | 0.70809 | 0.716049 | 0.679844 | 0.702236 | 0.715908 | 0.683306 | 0.702519 | 0.727811 | 0.713042 | 0.725636 | 0.727648 | 0.714438 | 0.725573 | 0.713752 | 0.70077 | 0.711202 | 0.713647 | 0.700669 | 0.711035 | 0.711684 | 0.696914 | 0.709508 | 0.711521 | 0.698311 | 0.709446 | 0.472615 | 0.023989 | 0.218866 | 0.000533 |
03c070c594592e799d9635b7a2e865cab0de1c1c | B2H5NS | [
"B",
"B",
"S",
"N",
"H",
"H",
"H",
"H",
"H"
] | [
5,
5,
16,
7,
1,
1,
1,
1,
1
] | [
[
4.84841232,
0.77787132,
0.07089036
],
[
2.13448278,
-0.29275249,
-0.22180251
],
[
-1.00701181,
-0.93760319,
0.10144159
],
[
-3.4402262,
1.3946333,
-0.05394813
],
[
5.90125475,
1.82663178,
-1.62942556
],
[
5.98318736,
0.4967948... | 0 | 1 | 9 | 4 | 1 | [
[
0,
1
],
[
0,
4
],
[
0,
5
],
[
1,
2
],
[
2,
3
],
[
2,
6
],
[
3,
7
],
[
3,
8
]
] | [
[
0,
1
],
[
1,
2
],
[
2,
3
]
] | 0.056002 | 0.01667 | 0.023725 | 1.042472 | 1.027356 | 1.038548 | 1.042461 | 1.025852 | 1.038394 | 1.031044 | 1.015929 | 1.027121 | 1.031034 | 1.014425 | 1.026966 | 0.979435 | 1.051686 | 1.049038 | 1.047981 | 1.051647 | 1.047111 | 1.04772 | 1.453681 | 1.411734 | 1.026865 | 1.015132 | 1.025356 | 1.026804 | 1.014101 | 1.025286 | 1.026766 | 1.015033 | 1.025257 | 1.026706 | 1.014003 | 1.025187 | 1.030989 | 1.045775 | 1.05007 | 1.035887 | 1.045815 | 1.050054 | 1.036315 | 1.045855 | 1.048277 | 1.034094 | 1.044021 | 1.048261 | 1.034521 | 1.044062 | 1.033191 | 0.986401 | 1.010949 | 1.034777 | 0.990277 | 1.012883 | 1.027847 | 0.981057 | 1.005605 | 1.029433 | 0.984933 | 1.007539 | 1.021435 | 1.035356 | 1.033326 | 1.033229 | 1.035256 | 1.030002 | 1.03271 | 1.021303 | 0.977085 | 1.002125 | 1.021148 | 0.980728 | 1.003878 | 1.041993 | 1.027927 | 1.038837 | 1.041967 | 1.02804 | 1.038633 | 1.031296 | 1.018468 | 1.028357 | 1.031283 | 1.017464 | 1.028094 | 1.02631 | 1.012244 | 1.023154 | 1.026284 | 1.012357 | 1.02295 | 0.710345 | 0.024106 | 0.281607 | 0.005376 |
03c175b55816386d7f7a069a03425370e6b7259a | FH2MgNS | [
"F",
"N",
"Mg",
"S",
"H",
"H"
] | [
9,
7,
12,
16,
1,
1
] | [
[
3.51394655,
1.51299767,
0.0063626
],
[
3.82804453,
-1.49070491,
-0.12866297
],
[
0.29038875,
-0.37189848,
0.0071525
],
[
-4.00050125,
0.15979508,
-0.00225323
],
[
5.00516127,
-1.68902883,
1.38184818
],
[
-4.4340699,
-2.3385229... | 0 | 1 | 6 | 4 | 1 | [
[
0,
2
],
[
1,
2
],
[
1,
4
],
[
2,
3
],
[
3,
5
]
] | [
[
0,
2
],
[
1,
2
],
[
2,
3
]
] | 0.082249 | 0.021661 | 0.034396 | 0.587388 | 0.584307 | 0.582636 | 0.587221 | 0.574698 | 0.582222 | 0.580396 | 0.577315 | 0.575645 | 0.580229 | 0.567706 | 0.57523 | 0.542621 | 0.593401 | 0.591708 | 0.590623 | 0.593241 | 0.584533 | 0.59007 | 0.802864 | 0.775329 | 0.579396 | 0.571128 | 0.57538 | 0.579256 | 0.564106 | 0.57532 | 0.579342 | 0.571073 | 0.575325 | 0.579201 | 0.564051 | 0.575265 | 0.576692 | 0.587476 | 0.595848 | 0.59127 | 0.591568 | 0.595707 | 0.585309 | 0.591312 | 0.594829 | 0.59025 | 0.590549 | 0.594688 | 0.58429 | 0.590293 | 0.590361 | 0.555444 | 0.571654 | 0.591905 | 0.555565 | 0.573641 | 0.586235 | 0.551317 | 0.567527 | 0.587778 | 0.551438 | 0.569515 | 0.589295 | 0.590352 | 0.592667 | 0.586166 | 0.590065 | 0.582313 | 0.585209 | 0.5875 | 0.55626 | 0.570823 | 0.58727 | 0.555047 | 0.572575 | 0.60407 | 0.598604 | 0.599762 | 0.603951 | 0.592227 | 0.599405 | 0.596312 | 0.591241 | 0.591953 | 0.596134 | 0.582903 | 0.591305 | 0.5904 | 0.584934 | 0.586091 | 0.59028 | 0.578556 | 0.585735 | 0.355929 | 0.020301 | 0.213986 | -0.00092 |
03c235c3966070d6213fc4d262f0df245c400515 | BCH2OP | [
"B",
"P",
"C",
"O",
"H",
"H"
] | [
5,
15,
6,
8,
1,
1
] | [
[
1.29515178,
2.84237191,
0.00087854
],
[
1.91768127,
-0.69626626,
-0.0004674
],
[
-1.32243036,
-1.18525214,
0.00114523
],
[
-3.31167478,
0.34526463,
-0.0006377
],
[
-1.98443184,
-3.13215281,
0.00386387
],
[
-2.79556944,
2.11411... | 0 | 1 | 6 | 4 | 1 | [
[
0,
1
],
[
1,
2
],
[
2,
3
],
[
2,
4
],
[
3,
5
]
] | [
[
0,
1
],
[
1,
2
],
[
2,
3
]
] | 0.030762 | 0.026528 | 0.035204 | 0.761747 | 0.765549 | 0.760037 | 0.761715 | 0.759451 | 0.759491 | 0.751754 | 0.755556 | 0.750044 | 0.751721 | 0.749457 | 0.749497 | 0.740258 | 0.773566 | 0.781279 | 0.772241 | 0.773487 | 0.775269 | 0.77132 | 1.23419 | 1.0996 | 0.764623 | 0.765623 | 0.763612 | 0.764585 | 0.761079 | 0.763454 | 0.764616 | 0.765617 | 0.763605 | 0.764578 | 0.761072 | 0.763447 | 0.752147 | 0.764586 | 0.767819 | 0.769593 | 0.765624 | 0.767755 | 0.76577 | 0.765305 | 0.766446 | 0.76822 | 0.764251 | 0.766382 | 0.764397 | 0.763932 | 0.762329 | 0.735476 | 0.747584 | 0.762271 | 0.734929 | 0.747561 | 0.757222 | 0.730369 | 0.742478 | 0.757165 | 0.729822 | 0.742454 | 0.75912 | 0.767068 | 0.777925 | 0.7661 | 0.766967 | 0.769993 | 0.765107 | 0.752478 | 0.72899 | 0.740117 | 0.752407 | 0.72809 | 0.739959 | 0.77284 | 0.775271 | 0.771368 | 0.772713 | 0.771764 | 0.77093 | 0.762322 | 0.764253 | 0.760716 | 0.762272 | 0.758957 | 0.760125 | 0.757315 | 0.759745 | 0.755843 | 0.757188 | 0.756238 | 0.755404 | 0.487215 | 0.02661 | 0.242062 | 0.003233 |
03c23ef840308e3faa3ffb5c9dde5fe39b8e83c8 | BeC2H4SSi | [
"Be",
"Si",
"C",
"C",
"S",
"H",
"H",
"H",
"H"
] | [
4,
14,
6,
6,
16,
1,
1,
1,
1
] | [
[
0.56017436,
1.50884654,
2.44198916
],
[
-2.4911907,
-1.06555998,
-0.05175561
],
[
-1.36662715,
2.14875996,
-0.34278311
],
[
1.36358771,
1.89884323,
-1.27464102
],
[
1.91352875,
-1.37784255,
-0.0375923
],
[
1.5304089,
2.5980951... | 0 | 1 | 9 | 5 | 1 | [
[
0,
2
],
[
0,
3
],
[
0,
4
],
[
0,
5
],
[
1,
2
],
[
1,
4
],
[
2,
3
],
[
2,
6
],
[
3,
4
],
[
3,
7
],
[
3,
8
]
] | [
[
0,
2
],
[
0,
3
],
[
0,
4
],
[
1,
2
],
[
1,
4
],
[
2,
3
],
[
3,
4
]
] | 0.091757 | 0.018066 | 0.024493 | 1.206549 | 1.203098 | 1.202223 | 1.206568 | 1.19465 | 1.201499 | 1.186013 | 1.182561 | 1.181687 | 1.186032 | 1.174114 | 1.180963 | 1.149337 | 1.224489 | 1.224971 | 1.218852 | 1.224304 | 1.217615 | 1.217737 | 1.69659 | 1.497833 | 1.216031 | 1.213506 | 1.213416 | 1.215889 | 1.207074 | 1.212957 | 1.216002 | 1.213477 | 1.213387 | 1.21586 | 1.207045 | 1.212929 | 1.226105 | 1.217973 | 1.225839 | 1.220316 | 1.221404 | 1.225795 | 1.216001 | 1.22109 | 1.222988 | 1.217466 | 1.218554 | 1.222945 | 1.213151 | 1.21824 | 1.218201 | 1.173726 | 1.194079 | 1.217475 | 1.17118 | 1.193992 | 1.207275 | 1.1628 | 1.183153 | 1.206549 | 1.160254 | 1.183066 | 1.207 | 1.217412 | 1.226425 | 1.215633 | 1.21724 | 1.215761 | 1.214401 | 1.206013 | 1.162607 | 1.184833 | 1.205301 | 1.15934 | 1.184525 | 1.242413 | 1.236445 | 1.239063 | 1.242313 | 1.231433 | 1.238545 | 1.215128 | 1.209536 | 1.211561 | 1.215098 | 1.203207 | 1.210924 | 1.207684 | 1.201716 | 1.204334 | 1.207584 | 1.196704 | 1.203815 | 0.884277 | 0.029398 | 0.286574 | 0.006751 |
03c251146cc367ebfd047b0cf1d754bd5aa69d37 | ClH3NPSi | [
"N",
"P",
"Si",
"Cl",
"H",
"H",
"H"
] | [
7,
15,
14,
17,
1,
1,
1
] | [
[
1.90058441,
1.24623909,
0.23862024
],
[
-1.07293254,
2.00122512,
-0.18732124
],
[
3.8991031,
-0.9841148,
-0.0334786
],
[
-3.16761715,
-1.44563778,
0.0410253
],
[
-1.65207029,
2.72704087,
2.3350621
],
[
3.28052246,
-3.63670393,... | 0 | 1 | 7 | 4 | 1 | [
[
0,
1
],
[
0,
2
],
[
1,
3
],
[
1,
4
],
[
2,
5
],
[
2,
6
]
] | [
[
0,
1
],
[
0,
2
],
[
1,
3
]
] | 0.102566 | 0.021961 | 0.027719 | 0.781427 | 0.759792 | 0.779026 | 0.781349 | 0.755555 | 0.778779 | 0.767137 | 0.745502 | 0.764736 | 0.767059 | 0.741265 | 0.76449 | 0.716525 | 0.78948 | 0.766777 | 0.784572 | 0.789307 | 0.763173 | 0.784 | 1.268629 | 1.083468 | 0.778324 | 0.755144 | 0.776587 | 0.778198 | 0.753381 | 0.776715 | 0.778277 | 0.755098 | 0.776541 | 0.778152 | 0.753334 | 0.776668 | 0.751491 | 0.764054 | 0.777792 | 0.753969 | 0.774432 | 0.77776 | 0.753194 | 0.774664 | 0.775698 | 0.751874 | 0.772338 | 0.775665 | 0.751099 | 0.772569 | 0.780849 | 0.718985 | 0.760974 | 0.782293 | 0.722735 | 0.763049 | 0.773916 | 0.712052 | 0.754041 | 0.775359 | 0.715802 | 0.756116 | 0.772139 | 0.783738 | 0.770518 | 0.782523 | 0.783511 | 0.764683 | 0.781657 | 0.770624 | 0.714334 | 0.754181 | 0.770305 | 0.717691 | 0.756075 | 0.79661 | 0.771892 | 0.794773 | 0.796372 | 0.772195 | 0.794767 | 0.78631 | 0.762112 | 0.783662 | 0.786239 | 0.760183 | 0.783549 | 0.775062 | 0.750344 | 0.773225 | 0.774825 | 0.750647 | 0.773219 | 0.503298 | 0.02137 | 0.246275 | 0.001196 |
03c2665c035cd8da1ecc68401cb3d19afc48a788 | B2CH4LiN | [
"B",
"C",
"Li",
"N",
"B",
"H",
"H",
"H",
"H"
] | [
5,
6,
3,
7,
5,
1,
1,
1,
1
] | [
[
1.17650396,
1.36721144,
0.37107703
],
[
3.30032949,
-0.17072953,
-0.49875301
],
[
0.6796235,
-2.64269202,
0.8619932
],
[
-1.44273217,
0.39125205,
0.02629207
],
[
-3.7270534,
-0.11429216,
-0.30828951
],
[
5.25006128,
0.35929152... | 0 | 1 | 9 | 5 | 1 | [
[
0,
1
],
[
0,
2
],
[
0,
3
],
[
0,
6
],
[
1,
2
],
[
1,
5
],
[
1,
7
],
[
2,
3
],
[
3,
4
],
[
4,
8
]
] | [
[
0,
1
],
[
0,
2
],
[
0,
3
],
[
1,
2
],
[
2,
3
],
[
3,
4
]
] | 0.113137 | 0.013749 | 0.019071 | 1.326303 | 1.335479 | 1.322259 | 1.326284 | 1.331277 | 1.322177 | 1.314815 | 1.323991 | 1.310771 | 1.314796 | 1.319788 | 1.310689 | 1.270876 | 1.323724 | 1.342813 | 1.321666 | 1.323614 | null | null | 1.705391 | 1.780583 | 1.325466 | 1.338462 | 1.32398 | 1.325328 | 1.335314 | 1.323925 | 1.325406 | 1.338401 | 1.323919 | 1.325268 | 1.335254 | 1.323865 | 1.334444 | 1.329301 | 1.327826 | 1.337093 | 1.323273 | 1.327768 | 1.334629 | 1.323228 | 1.326109 | 1.335375 | 1.321555 | 1.32605 | 1.332912 | 1.32151 | 1.324461 | 1.302306 | 1.302979 | 1.325853 | 1.303803 | 1.304954 | 1.318911 | 1.296756 | 1.297429 | 1.320303 | 1.298253 | 1.299404 | 1.315618 | 1.325001 | 1.350817 | 1.324392 | 1.324792 | 1.344937 | 1.323575 | 1.312027 | 1.292201 | 1.293583 | 1.311736 | 1.293201 | 1.295419 | 1.328605 | 1.338031 | 1.325312 | 1.328582 | 1.336237 | 1.325251 | 1.314339 | 1.325318 | 1.31105 | 1.31431 | 1.321955 | 1.31081 | 1.311818 | 1.321243 | 1.308525 | 1.311795 | 1.319449 | 1.308464 | 0.98659 | 0.024916 | 0.294996 | 0.009115 |
03c29bd66c913746c9e6fb42fb74ddcde3daa612 | AlH3NOP | [
"Al",
"P",
"N",
"O",
"H",
"H",
"H"
] | [
13,
15,
7,
8,
1,
1,
1
] | [
[
2.69786262,
0.18011906,
0.26210854
],
[
-1.56303305,
1.4479126,
0.00863833
],
[
-1.96904704,
-1.78038665,
0.82861211
],
[
-0.24841413,
-1.3779165,
-1.38439465
],
[
4.67940641,
1.18730992,
-1.71526358
],
[
3.2104225,
-1.5523950... | 0 | 1 | 7 | 4 | 1 | [
[
0,
1
],
[
0,
3
],
[
0,
4
],
[
0,
5
],
[
1,
2
],
[
1,
3
],
[
2,
3
],
[
2,
6
]
] | [
[
0,
1
],
[
0,
3
],
[
1,
2
],
[
1,
3
],
[
2,
3
]
] | 0.0764 | 0.028741 | 0.037603 | 0.728768 | 0.719009 | 0.726177 | 0.72853 | 0.70953 | 0.72512 | 0.718068 | 0.708309 | 0.715477 | 0.71783 | 0.69883 | 0.71442 | 0.68623 | 0.747493 | 0.735083 | 0.744491 | 0.747161 | 0.72685 | 0.742619 | 1.431661 | 1.225155 | 0.731883 | 0.715739 | 0.730174 | 0.731636 | 0.70896 | 0.729613 | 0.731857 | 0.715714 | 0.730149 | 0.731611 | 0.708935 | 0.729588 | 0.711768 | 0.725374 | 0.732706 | 0.71784 | 0.729564 | 0.732506 | 0.712687 | 0.729066 | 0.731237 | 0.716371 | 0.728095 | 0.731037 | 0.711218 | 0.727596 | 0.734616 | 0.681686 | 0.714751 | 0.736076 | 0.681272 | 0.716275 | 0.728553 | 0.675623 | 0.708688 | 0.730013 | 0.675209 | 0.710212 | 0.728217 | 0.738113 | 0.735843 | 0.737584 | 0.737723 | 0.724247 | 0.73558 | 0.727161 | 0.680172 | 0.710693 | 0.726845 | 0.678763 | 0.711956 | 0.749375 | 0.735754 | 0.746941 | 0.749073 | 0.730247 | 0.746276 | 0.742503 | 0.728901 | 0.739924 | 0.742278 | 0.721077 | 0.738938 | 0.729627 | 0.716006 | 0.727192 | 0.729324 | 0.710499 | 0.726527 | 0.402535 | 0.027372 | 0.298008 | 0.000302 |
03c2d1808ad6154a198a1fa8fd95fb75fea53a64 | BC2H2Li | [
"Li",
"C",
"B",
"C",
"H",
"H"
] | [
3,
6,
5,
6,
1,
1
] | [
[
5.40916394,
0.00079993,
0.00014066
],
[
1.83017648,
-0.00070175,
-0.00007461
],
[
-0.79228923,
-0.00017085,
-0.0001228
],
[
-3.49158725,
0.00030536,
0.00007743
],
[
-4.60985789,
-1.71860867,
0.00016491
],
[
-4.60923191,
1.7196... | 0 | 1 | 6 | 4 | 1 | [
[
0,
1
],
[
1,
2
],
[
2,
3
],
[
3,
4
],
[
3,
5
]
] | [
[
0,
1
],
[
1,
2
],
[
2,
3
]
] | 0.007537 | 0.024231 | 0.029099 | 0.815436 | 0.820715 | 0.813246 | 0.815497 | 0.821657 | 0.813695 | 0.808831 | 0.814111 | 0.806641 | 0.808892 | 0.815052 | 0.807091 | 0.799084 | 0.822552 | 0.836394 | 0.82251 | 0.822557 | null | null | 1.159043 | 1.09334 | 0.806597 | 0.816168 | 0.805868 | 0.80657 | 0.816779 | 0.806174 | 0.806571 | 0.816142 | 0.805842 | 0.806545 | 0.816754 | 0.806148 | 0.814413 | 0.820074 | 0.819286 | 0.825551 | 0.816892 | 0.819305 | 0.826708 | 0.817287 | 0.818304 | 0.824569 | 0.815911 | 0.818323 | 0.825726 | 0.816306 | 0.8099 | 0.795437 | 0.797174 | 0.809761 | 0.798398 | 0.797742 | 0.806701 | 0.792238 | 0.793975 | 0.806562 | 0.795199 | 0.794542 | 0.810875 | 0.809365 | 0.82609 | 0.809857 | 0.809303 | 0.825299 | 0.809701 | 0.797992 | 0.784441 | 0.787043 | 0.797867 | 0.787638 | 0.787579 | 0.809561 | 0.815348 | 0.808082 | 0.809628 | 0.817416 | 0.808413 | 0.798025 | 0.804958 | 0.796335 | 0.798074 | 0.805898 | 0.79663 | 0.799995 | 0.805781 | 0.798516 | 0.800062 | 0.80785 | 0.798847 | 0.58348 | 0.023423 | 0.19805 | 0.005922 |
03c37c8af84f6db731607a041b0e08c7f2ee8209 | BeCCl2H3P | [
"P",
"C",
"Cl",
"Be",
"Cl",
"H",
"H",
"H"
] | [
15,
6,
17,
4,
17,
1,
1,
1
] | [
[
4.05370604,
2.01374461,
0.24917102
],
[
1.57933395,
0.28187733,
-1.29489411
],
[
0.6654159,
-3.1194628,
0.20147366
],
[
-1.48122085,
0.16125167,
-0.44166819
],
[
-4.74219829,
1.14601892,
0.1351019
],
[
5.99475377,
0.18307314,
... | 0 | 1 | 8 | 5 | 1 | [
[
0,
1
],
[
0,
5
],
[
0,
6
],
[
1,
2
],
[
1,
3
],
[
1,
7
],
[
2,
3
],
[
3,
4
]
] | [
[
0,
1
],
[
1,
2
],
[
1,
3
],
[
2,
3
],
[
3,
4
]
] | 0.14802 | 0.016272 | 0.02305 | 0.95432 | 0.950466 | 0.948674 | 0.954368 | 0.938564 | 0.948258 | 0.937816 | 0.933962 | 0.93217 | 0.937864 | 0.92206 | 0.931754 | 0.896283 | 0.966952 | 0.964887 | 0.959219 | 0.966851 | 0.956465 | 0.958905 | 1.248987 | 1.104999 | 0.95555 | 0.951763 | 0.950991 | 0.955466 | 0.942772 | 0.950838 | 0.955461 | 0.951674 | 0.950901 | 0.955376 | 0.942683 | 0.950748 | 0.959106 | 0.955623 | 0.967447 | 0.960505 | 0.961539 | 0.967426 | 0.954124 | 0.961551 | 0.964882 | 0.957941 | 0.958974 | 0.964862 | 0.95156 | 0.958986 | 0.953294 | 0.909974 | 0.930072 | 0.952644 | 0.905997 | 0.9303 | 0.945795 | 0.902475 | 0.922573 | 0.945145 | 0.898498 | 0.922801 | 0.944639 | 0.957078 | 0.963484 | 0.953371 | 0.956887 | 0.949763 | 0.952279 | 0.946294 | 0.904424 | 0.925637 | 0.945638 | 0.899569 | 0.925607 | 0.972959 | 0.966522 | 0.968384 | 0.972868 | 0.95901 | 0.967994 | 0.958136 | 0.951084 | 0.953095 | 0.958071 | 0.942005 | 0.952625 | 0.950335 | 0.943898 | 0.94576 | 0.950244 | 0.936386 | 0.94537 | 0.704916 | 0.021666 | 0.213387 | 0.00467 |
03c50d0d1b4c8ff06a496bf4d5b7bdc9c9a13ec2 | BeCH2OSi | [
"O",
"C",
"Si",
"Be",
"H",
"H"
] | [
8,
6,
14,
4,
1,
1
] | [
[
3.42763171,
0.47869597,
5.9e-7
],
[
1.07681066,
-0.46539284,
-0.00000333
],
[
-2.1782165,
0.63464936,
-0.00000169
],
[
-0.80503561,
-2.83253683,
0.00000441
],
[
3.4040094,
2.301639,
0.00000814
],
[
-2.95896496,
3.35392097,
... | 0 | 1 | 6 | 4 | 1 | [
[
0,
1
],
[
0,
4
],
[
1,
2
],
[
1,
3
],
[
2,
3
],
[
2,
5
]
] | [
[
0,
1
],
[
1,
2
],
[
1,
3
],
[
2,
3
]
] | 0.075592 | 0.028561 | 0.036769 | 0.715198 | 0.713798 | 0.709663 | 0.715343 | 0.710988 | 0.709699 | 0.706389 | 0.704989 | 0.700854 | 0.706534 | 0.702179 | 0.70089 | 0.688858 | 0.726539 | 0.727836 | 0.720891 | 0.726484 | 0.725115 | 0.720517 | 1.133294 | 0.969614 | 0.718619 | 0.71862 | 0.714907 | 0.718601 | 0.71679 | 0.715176 | 0.718587 | 0.718588 | 0.714875 | 0.718569 | 0.716758 | 0.715144 | 0.708809 | 0.722876 | 0.733573 | 0.73127 | 0.728415 | 0.733565 | 0.730127 | 0.728549 | 0.73235 | 0.730046 | 0.727191 | 0.732341 | 0.728903 | 0.727325 | 0.717637 | 0.685042 | 0.698472 | 0.717023 | 0.68722 | 0.698937 | 0.712689 | 0.680094 | 0.693524 | 0.712076 | 0.682272 | 0.693989 | 0.711183 | 0.713543 | 0.721103 | 0.7096 | 0.713499 | 0.716892 | 0.70928 | 0.710655 | 0.679354 | 0.693308 | 0.71008 | 0.681475 | 0.693724 | 0.726956 | 0.724016 | 0.722052 | 0.726976 | 0.723598 | 0.722229 | 0.713391 | 0.709833 | 0.708365 | 0.713462 | 0.708053 | 0.708386 | 0.711348 | 0.708409 | 0.706444 | 0.711369 | 0.70799 | 0.706621 | 0.466732 | 0.026002 | 0.214423 | 0.004026 |
03c52ee3d3b4a3a7afd6bf70455ffb9505731d27 | BH2OPS | [
"O",
"P",
"S",
"B",
"H",
"H"
] | [
8,
15,
16,
5,
1,
1
] | [
[
3.20671147,
0.69720729,
1.18358185
],
[
1.30310484,
-0.36108981,
-1.07172106
],
[
-2.54566431,
0.78152017,
0.06552558
],
[
-1.16621758,
-2.09652682,
0.86673592
],
[
4.2476918,
2.0609582,
0.57706533
],
[
-1.691424,
-3.91939154,... | 0 | 1 | 6 | 4 | 1 | [
[
0,
1
],
[
0,
4
],
[
1,
2
],
[
1,
3
],
[
2,
3
],
[
3,
5
]
] | [
[
0,
1
],
[
1,
2
],
[
1,
3
],
[
2,
3
]
] | 0.122913 | 0.022359 | 0.03089 | 0.78984 | 0.778016 | 0.78757 | 0.789808 | 0.77198 | 0.787008 | 0.779643 | 0.76782 | 0.777373 | 0.779611 | 0.761783 | 0.776811 | 0.752316 | 0.810555 | 0.801634 | 0.807923 | 0.810467 | 0.795843 | 0.807264 | 1.228358 | 1.095169 | 0.799905 | 0.786352 | 0.798204 | 0.799847 | 0.781389 | 0.797906 | 0.79988 | 0.786327 | 0.798179 | 0.799822 | 0.781364 | 0.797881 | 0.774537 | 0.794038 | 0.804289 | 0.790213 | 0.801563 | 0.804249 | 0.787284 | 0.801388 | 0.802886 | 0.78881 | 0.80016 | 0.802845 | 0.785881 | 0.799984 | 0.794608 | 0.750117 | 0.77837 | 0.794526 | 0.750219 | 0.778462 | 0.788875 | 0.744384 | 0.772636 | 0.788793 | 0.744485 | 0.772729 | 0.789526 | 0.802027 | 0.79814 | 0.800609 | 0.801895 | 0.789961 | 0.799555 | 0.790098 | 0.748201 | 0.77604 | 0.79 | 0.748083 | 0.775977 | 0.809996 | 0.797006 | 0.80818 | 0.809891 | 0.794152 | 0.807806 | 0.800114 | 0.785912 | 0.797853 | 0.800064 | 0.781308 | 0.797365 | 0.791851 | 0.778861 | 0.790035 | 0.791746 | 0.776007 | 0.789661 | 0.532035 | 0.024276 | 0.229569 | 0.003646 |
03c5b706145ab6c23f2a3af637c2f035bf6251cf | Al2CH3Li | [
"C",
"Li",
"Al",
"Al",
"H",
"H",
"H"
] | [
6,
3,
13,
13,
1,
1,
1
] | [
[
3.74907332,
0.98154083,
0.0655025
],
[
0.77539993,
3.49318751,
-0.24953668
],
[
-3.39830022,
0.26764123,
0.05349279
],
[
1.38010772,
-1.65498796,
-0.03309149
],
[
5.49533126,
0.90638952,
-1.02445741
],
[
4.14575619,
1.9553741,... | 0 | 1 | 7 | 4 | 1 | [
[
0,
1
],
[
0,
3
],
[
0,
4
],
[
0,
5
],
[
1,
2
],
[
1,
3
],
[
2,
3
],
[
2,
6
]
] | [
[
0,
1
],
[
0,
3
],
[
1,
2
],
[
1,
3
],
[
2,
3
]
] | 0.032539 | 0.017892 | 0.023211 | 0.683763 | 0.685915 | 0.681781 | 0.683824 | 0.684327 | 0.681421 | 0.673433 | 0.675584 | 0.67145 | 0.673494 | 0.673996 | 0.67109 | 0.660713 | 0.702404 | 0.71317 | 0.70332 | 0.702296 | null | null | 1.183883 | 0.939855 | 0.68677 | 0.689996 | 0.686586 | 0.686716 | 0.688645 | 0.686045 | 0.686743 | 0.68997 | 0.686559 | 0.68669 | 0.688618 | 0.686018 | 0.696652 | 0.696153 | 0.694407 | 0.69699 | 0.691996 | 0.694427 | 0.696529 | 0.69199 | 0.693022 | 0.695605 | 0.69061 | 0.693042 | 0.695143 | 0.690605 | 0.68897 | 0.667624 | 0.67379 | 0.688928 | 0.668911 | 0.674202 | 0.682507 | 0.661161 | 0.667327 | 0.682465 | 0.662447 | 0.667739 | 0.689219 | 0.684148 | 0.697666 | 0.685829 | 0.684074 | 0.693976 | 0.684242 | 0.681547 | 0.66187 | 0.668853 | 0.681538 | 0.663316 | 0.669248 | 0.705931 | 0.708035 | 0.704196 | 0.705893 | 0.708091 | 0.704176 | 0.682597 | 0.684431 | 0.680411 | 0.68263 | 0.683777 | 0.680271 | 0.682079 | 0.684183 | 0.680344 | 0.682041 | 0.684239 | 0.680324 | 0.490165 | 0.015954 | 0.181218 | 0.001882 |
03c64a69cc42453f6caee2260ff1f6a098b0a213 | BCH3MgS | [
"B",
"Mg",
"C",
"S",
"H",
"H",
"H"
] | [
5,
12,
6,
16,
1,
1,
1
] | [
[
0.45099518,
2.78819598,
0.00026176
],
[
-2.93819617,
0.32407171,
-0.00007783
],
[
-0.28499837,
-2.6624986,
0.00014876
],
[
2.10365626,
-0.11149027,
-0.00008802
],
[
1.60089777,
4.71114325,
-0.00037645
],
[
0.02781534,
-3.82122... | 0 | 1 | 7 | 4 | 1 | [
[
0,
1
],
[
0,
3
],
[
0,
4
],
[
1,
2
],
[
1,
3
],
[
2,
3
],
[
2,
5
],
[
2,
6
]
] | [
[
0,
1
],
[
0,
3
],
[
1,
2
],
[
1,
3
],
[
2,
3
]
] | 0.094441 | 0.020468 | 0.026628 | 0.828126 | 0.826325 | 0.826242 | 0.828035 | 0.821731 | 0.825744 | 0.816222 | 0.814421 | 0.814337 | 0.81613 | 0.809826 | 0.813839 | 0.793179 | 0.844521 | 0.847316 | 0.842724 | 0.844419 | 0.842867 | 0.842179 | 1.07346 | 1.080612 | 0.828042 | 0.827847 | 0.827711 | 0.827943 | 0.824188 | 0.82732 | 0.828011 | 0.827817 | 0.82768 | 0.827913 | 0.824157 | 0.827289 | 0.843047 | 0.844006 | 0.850526 | 0.848664 | 0.848636 | 0.850455 | 0.846226 | 0.848362 | 0.84892 | 0.847058 | 0.84703 | 0.848849 | 0.84462 | 0.846756 | 0.836248 | 0.809372 | 0.821089 | 0.836258 | 0.808501 | 0.820957 | 0.829647 | 0.80277 | 0.814487 | 0.829656 | 0.8019 | 0.814356 | 0.830231 | 0.829554 | 0.836776 | 0.828751 | 0.829411 | 0.830808 | 0.828083 | 0.830072 | 0.804304 | 0.816819 | 0.830061 | 0.803058 | 0.816578 | 0.849861 | 0.847138 | 0.848543 | 0.849798 | 0.844402 | 0.848163 | 0.831815 | 0.83009 | 0.830316 | 0.83175 | 0.826684 | 0.82989 | 0.828334 | 0.825611 | 0.827016 | 0.82827 | 0.822874 | 0.826636 | 0.602911 | 0.021999 | 0.201236 | 0.004086 |
03c662102463312a57cbfd5e840de539f7b15fa1 | AlCH2NO | [
"O",
"N",
"Al",
"C",
"H",
"H"
] | [
8,
7,
13,
6,
1,
1
] | [
[
0.00795189,
1.70783672,
0
],
[
-1.30862364,
-0.53811387,
0.0000017
],
[
2.67175102,
-0.48967073,
0
],
[
-3.70001168,
-0.46841217,
-0.00000104
],
[
-4.71989751,
1.31247333,
-0.00000474
],
[
-4.69666655,
-2.2535479,
8.5e-7
... | 0 | 1 | 6 | 4 | 1 | [
[
0,
1
],
[
0,
2
],
[
1,
2
],
[
1,
3
],
[
3,
4
],
[
3,
5
]
] | [
[
0,
1
],
[
0,
2
],
[
1,
2
],
[
1,
3
]
] | 0.142382 | 0.022126 | 0.031488 | 0.831928 | 0.837146 | 0.829988 | 0.83173 | 0.829422 | 0.829396 | 0.82511 | 0.830328 | 0.823169 | 0.824911 | 0.822604 | 0.822577 | 0.811982 | 0.834275 | 0.840557 | 0.833447 | 0.834023 | 0.833292 | 0.832127 | 1.505209 | 1.282165 | 0.833461 | 0.834967 | 0.83381 | 0.833238 | 0.829242 | 0.833475 | 0.833448 | 0.834955 | 0.833798 | 0.833225 | 0.82923 | 0.833462 | 0.824634 | 0.830267 | 0.833663 | 0.836417 | 0.831421 | 0.83347 | 0.831624 | 0.83108 | 0.83266 | 0.835414 | 0.830418 | 0.832467 | 0.830621 | 0.830078 | 0.834191 | 0.808332 | 0.819668 | 0.835895 | 0.809294 | 0.821648 | 0.830965 | 0.805106 | 0.816442 | 0.83267 | 0.806069 | 0.818423 | 0.831415 | 0.837094 | 0.848967 | 0.836768 | 0.836767 | 0.839695 | 0.835412 | 0.824742 | 0.801667 | 0.812451 | 0.824709 | 0.801709 | 0.814314 | 0.838932 | 0.842002 | 0.837185 | 0.838747 | 0.837751 | 0.836812 | 0.834278 | 0.838261 | 0.832765 | 0.834102 | 0.831717 | 0.832088 | 0.829262 | 0.832332 | 0.827514 | 0.829077 | 0.828081 | 0.827142 | 0.528994 | 0.02608 | 0.273194 | 0.003147 |
03c6bcb467764c8e09e4719bd6c86639ca8f728b | BCH4NS | [
"B",
"S",
"C",
"N",
"H",
"H",
"H",
"H"
] | [
5,
16,
6,
7,
1,
1,
1,
1
] | [
[
2.94665084,
1.56703188,
1.00227732
],
[
-0.7333672,
-1.11053004,
0.42090452
],
[
2.28605325,
-0.31221112,
-1.13488679
],
[
-2.48904424,
1.44791788,
-0.44493143
],
[
1.99585464,
0.29466299,
-3.07610812
],
[
3.46746561,
-2.00956... | 0 | 1 | 8 | 4 | 1 | [
[
0,
2
],
[
1,
2
],
[
1,
3
],
[
2,
4
],
[
2,
5
],
[
3,
6
],
[
3,
7
]
] | [
[
0,
2
],
[
1,
2
],
[
1,
3
]
] | 0.056284 | 0.014559 | 0.02319 | 0.993988 | 0.986083 | 0.990378 | 0.99398 | 0.983622 | 0.990224 | 0.982231 | 0.974326 | 0.978621 | 0.982222 | 0.971864 | 0.978466 | 0.943016 | 0.999499 | 1.000103 | 0.996647 | 0.999502 | 0.997843 | 0.996242 | 1.481038 | 1.330087 | 0.99264 | 0.984679 | 0.991296 | 0.992563 | 0.983474 | 0.991213 | 0.992596 | 0.984635 | 0.991252 | 0.992518 | 0.98343 | 0.991168 | 0.99137 | 0.992362 | 0.995542 | 0.986742 | 0.991516 | 0.99554 | 0.986781 | 0.991526 | 0.993814 | 0.985014 | 0.989789 | 0.993812 | 0.985054 | 0.989799 | 0.996312 | 0.955184 | 0.975381 | 0.997925 | 0.958796 | 0.977346 | 0.99084 | 0.949712 | 0.969909 | 0.992453 | 0.953324 | 0.971874 | 0.99024 | 1.00224 | 1.004119 | 0.999916 | 1.002153 | 1.000132 | 0.999326 | 0.982967 | 0.944308 | 0.964882 | 0.982832 | 0.947473 | 0.966688 | 1.007328 | 0.998907 | 1.004041 | 1.007294 | 0.998568 | 1.003798 | 0.996872 | 0.989542 | 0.993974 | 0.996855 | 0.98778 | 0.993683 | 0.991253 | 0.982832 | 0.987966 | 0.991219 | 0.982493 | 0.987723 | 0.67914 | 0.022872 | 0.28427 | 0.003958 |
03c6df95233d7378072f73ad224a7b5b51baab72 | ClH4NSi2 | [
"N",
"Si",
"Si",
"Cl",
"H",
"H",
"H",
"H"
] | [
7,
14,
14,
17,
1,
1,
1,
1
] | [
[
0.85974357,
3.66837366,
0.15534657
],
[
-0.09570223,
0.65467275,
-0.28082734
],
[
-4.04428623,
-0.93297489,
0.21647993
],
[
3.1573041,
-1.46606069,
0.06322247
],
[
-0.34767202,
5.13562707,
0.03126417
],
[
2.65550142,
4.1892167... | 0 | 1 | 8 | 4 | 1 | [
[
0,
1
],
[
0,
4
],
[
0,
5
],
[
1,
2
],
[
1,
3
],
[
2,
6
],
[
2,
7
]
] | [
[
0,
1
],
[
1,
2
],
[
1,
3
]
] | 0.081995 | 0.014414 | 0.021645 | 0.938904 | 0.924807 | 0.935995 | 0.93884 | 0.921194 | 0.935492 | 0.922903 | 0.908806 | 0.919994 | 0.922839 | 0.905193 | 0.919491 | 0.876157 | 0.954422 | 0.943871 | 0.949916 | 0.954264 | 0.940782 | 0.949127 | 1.422166 | 1.156595 | 0.935951 | 0.921745 | 0.934441 | 0.935855 | 0.919883 | 0.934271 | 0.935862 | 0.921656 | 0.934353 | 0.935766 | 0.919794 | 0.934182 | 0.927481 | 0.937292 | 0.943052 | 0.927612 | 0.939346 | 0.943033 | 0.927033 | 0.939352 | 0.940673 | 0.925234 | 0.936968 | 0.940654 | 0.924654 | 0.936973 | 0.942752 | 0.890447 | 0.921077 | 0.944244 | 0.893919 | 0.922917 | 0.933886 | 0.88158 | 0.912211 | 0.935377 | 0.885053 | 0.914051 | 0.936496 | 0.941795 | 0.937679 | 0.940522 | 0.941618 | 0.932149 | 0.939416 | 0.931198 | 0.883324 | 0.913021 | 0.930923 | 0.886424 | 0.914643 | 0.964465 | 0.948202 | 0.962124 | 0.964266 | 0.947834 | 0.96176 | 0.942439 | 0.926484 | 0.939631 | 0.942375 | 0.924437 | 0.93919 | 0.935053 | 0.91879 | 0.932712 | 0.934854 | 0.918422 | 0.932348 | 0.660254 | 0.020239 | 0.254561 | 0.001443 |
03c6f666a1eb12ebb4c03ecd5a3c95a3a652e8d3 | AlCH4OP | [
"O",
"C",
"Al",
"P",
"H",
"H",
"H",
"H"
] | [
8,
6,
13,
15,
1,
1,
1,
1
] | [
[
3.31480335,
1.58578057,
0.09986789
],
[
3.84893149,
-1.25074736,
-0.08982133
],
[
0.25460395,
-0.51853139,
0.08947092
],
[
-3.74738238,
0.22628512,
-0.03877769
],
[
4.09939858,
2.56819585,
-1.21384014
],
[
5.07898458,
-1.76421... | 0 | 1 | 8 | 4 | 1 | [
[
0,
1
],
[
0,
2
],
[
0,
4
],
[
1,
2
],
[
1,
5
],
[
1,
6
],
[
2,
3
],
[
3,
7
]
] | [
[
0,
1
],
[
0,
2
],
[
1,
2
],
[
2,
3
]
] | 0.098346 | 0.015435 | 0.023614 | 0.961338 | 0.958774 | 0.957802 | 0.961196 | 0.954389 | 0.95735 | 0.951119 | 0.948555 | 0.947582 | 0.950977 | 0.944169 | 0.94713 | 0.91672 | 0.976675 | 0.982187 | 0.974416 | 0.97644 | 0.977266 | 0.973307 | 1.650413 | 1.345693 | 0.969937 | 0.963641 | 0.967887 | 0.969783 | 0.960542 | 0.967698 | 0.96987 | 0.963574 | 0.96782 | 0.969716 | 0.960475 | 0.967631 | 0.96425 | 0.971686 | 0.972327 | 0.968989 | 0.968709 | 0.972191 | 0.966846 | 0.96857 | 0.970783 | 0.967445 | 0.967165 | 0.970647 | 0.965302 | 0.967026 | 0.967844 | 0.928941 | 0.946352 | 0.967797 | 0.930462 | 0.946697 | 0.961958 | 0.923055 | 0.940467 | 0.961911 | 0.924576 | 0.940811 | 0.964997 | 0.969746 | 0.978787 | 0.968189 | 0.969478 | 0.972406 | 0.966922 | 0.959583 | 0.924332 | 0.941327 | 0.959502 | 0.925809 | 0.941599 | 0.983971 | 0.981022 | 0.980966 | 0.983721 | 0.979781 | 0.980788 | 0.970447 | 0.967105 | 0.967317 | 0.970294 | 0.963824 | 0.966907 | 0.96445 | 0.961501 | 0.961446 | 0.9642 | 0.960261 | 0.961267 | 0.657406 | 0.022739 | 0.282788 | 0.002065 |
03c790d5c159b8f95980a3a670d21cca93b8b0a2 | AlBeH2NaSi | [
"Be",
"Al",
"Si",
"Na",
"H",
"H"
] | [
4,
13,
14,
11,
1,
1
] | [
[
2.57528501,
2.82631158,
0.18757971
],
[
4.08458806,
-0.89636408,
0.19475787
],
[
-0.42899242,
0.34449984,
-0.45568755
],
[
-5.51952781,
-0.43846808,
0.21781167
],
[
5.31323723,
-3.48020689,
-0.71562967
],
[
0.121387,
2.6430356... | 0 | 1 | 6 | 4 | 1 | [
[
0,
1
],
[
0,
2
],
[
0,
5
],
[
1,
2
],
[
1,
4
],
[
2,
3
],
[
2,
5
]
] | [
[
0,
1
],
[
0,
2
],
[
1,
2
],
[
2,
3
]
] | 0.049719 | 0.034976 | 0.040051 | 0.431266 | 0.429439 | 0.428961 | 0.431421 | 0.428129 | 0.428693 | 0.420569 | 0.418742 | 0.418264 | 0.420724 | 0.417432 | 0.417996 | 0.416551 | 0.458283 | 0.45968 | 0.456303 | 0.458182 | 0.457214 | 0.455328 | null | 0.519995 | 0.436135 | 0.4367 | 0.434578 | 0.436114 | 0.435553 | 0.434216 | 0.436086 | 0.436652 | 0.434529 | 0.436065 | 0.435504 | 0.434168 | 0.443518 | 0.445271 | 0.452556 | 0.452115 | 0.450831 | 0.452608 | 0.451652 | 0.450778 | 0.4511 | 0.450659 | 0.449375 | 0.451152 | 0.450196 | 0.449322 | 0.440009 | 0.413779 | 0.424822 | 0.439582 | 0.41483 | 0.425031 | 0.432766 | 0.406536 | 0.417579 | 0.432339 | 0.407587 | 0.417788 | 0.434325 | 0.427941 | 0.434709 | 0.428532 | 0.427926 | 0.431676 | 0.427603 | 0.439105 | 0.414269 | 0.425719 | 0.438715 | 0.415496 | 0.425852 | 0.466414 | 0.463059 | 0.465141 | 0.466343 | 0.463298 | 0.465088 | 0.434984 | 0.431378 | 0.432847 | 0.435066 | 0.431043 | 0.432789 | 0.439413 | 0.436058 | 0.43814 | 0.439342 | 0.436297 | 0.438087 | 0.288343 | 0.017413 | 0.129005 | -0.000435 |
03c82b3caf7526ac325b67d234e22443b6dc9341 | H3N2PS | [
"N",
"S",
"N",
"P",
"H",
"H",
"H"
] | [
7,
16,
7,
15,
1,
1,
1
] | [
[
2.77559111,
2.04594682,
0.30094689
],
[
2.12000957,
-0.78927491,
-0.19792727
],
[
-0.96167263,
-1.56421987,
0.20357434
],
[
-3.03641273,
0.60226922,
-0.05427736
],
[
3.3341834,
2.81773613,
-1.36821759
],
[
2.69321173,
-1.94893... | 0 | 1 | 7 | 4 | 1 | [
[
0,
1
],
[
0,
4
],
[
1,
2
],
[
1,
5
],
[
2,
3
],
[
3,
6
]
] | [
[
0,
1
],
[
1,
2
],
[
2,
3
]
] | 0.08072 | 0.037109 | 0.044267 | 0.739473 | 0.700327 | 0.734186 | 0.739699 | 0.699376 | 0.734843 | 0.727291 | 0.688145 | 0.722004 | 0.727517 | 0.687194 | 0.722661 | 0.659215 | 0.741032 | 0.707501 | 0.735676 | 0.741175 | 0.706488 | 0.735962 | 1.257075 | 1.128841 | 0.728569 | 0.684367 | 0.723933 | 0.728667 | 0.685196 | 0.724729 | 0.72853 | 0.684328 | 0.723895 | 0.728629 | 0.685157 | 0.72469 | 0.677112 | 0.705295 | 0.732872 | 0.691587 | 0.726967 | 0.733055 | 0.69321 | 0.727721 | 0.731083 | 0.689798 | 0.725178 | 0.731265 | 0.69142 | 0.725932 | 0.736915 | 0.650557 | 0.711927 | 0.740371 | 0.659807 | 0.716629 | 0.731212 | 0.644854 | 0.706224 | 0.734667 | 0.654104 | 0.710926 | 0.726627 | 0.740584 | 0.707588 | 0.736048 | 0.740671 | 0.705009 | 0.736107 | 0.72153 | 0.641358 | 0.699981 | 0.721546 | 0.650337 | 0.704564 | 0.743413 | 0.701568 | 0.738818 | 0.743459 | 0.704599 | 0.739349 | 0.740368 | 0.69806 | 0.735349 | 0.740588 | 0.698499 | 0.735919 | 0.726416 | 0.684571 | 0.721821 | 0.726462 | 0.687602 | 0.722352 | 0.357128 | 0.03206 | 0.335055 | 0.002384 |
03c90ae632080011034a5154014eec6fbc4add42 | BC3H4N | [
"C",
"C",
"C",
"B",
"N",
"H",
"H",
"H",
"H"
] | [
6,
6,
6,
5,
7,
1,
1,
1,
1
] | [
[
3.2334418,
0.08068555,
0
],
[
0.72737393,
-0.00028841,
0
],
[
-1.20751607,
2.27970537,
0
],
[
-2.39603736,
-0.30742283,
0
],
[
-0.91546063,
-2.28524337,
0
],
[
4.21207208,
1.86919749,
0
],
[
4.31341624,
-1.6498... | 0 | 1 | 9 | 5 | 1 | [
[
0,
1
],
[
0,
5
],
[
0,
6
],
[
1,
2
],
[
1,
3
],
[
1,
4
],
[
2,
3
],
[
2,
7
],
[
2,
8
],
[
3,
4
]
] | [
[
0,
1
],
[
1,
2
],
[
1,
3
],
[
1,
4
],
[
2,
3
],
[
3,
4
]
] | 0.113262 | 0.018451 | 0.02477 | 1.448979 | 1.461603 | 1.446095 | 1.448795 | 1.456793 | 1.445784 | 1.438077 | 1.4507 | 1.435193 | 1.437892 | 1.44589 | 1.434881 | 1.414378 | 1.458933 | 1.480238 | 1.456697 | 1.458704 | 1.474741 | 1.455847 | 2.066366 | 1.977256 | 1.453919 | 1.469003 | 1.453931 | 1.453669 | 1.46547 | 1.453857 | 1.453877 | 1.468961 | 1.453889 | 1.453627 | 1.465428 | 1.453815 | 1.46696 | 1.46258 | 1.462153 | 1.473749 | 1.458779 | 1.462017 | 1.471355 | 1.458564 | 1.460469 | 1.472065 | 1.457095 | 1.460333 | 1.469672 | 1.45688 | 1.45633 | 1.433895 | 1.434501 | 1.457954 | 1.435413 | 1.436328 | 1.451615 | 1.42918 | 1.429786 | 1.453239 | 1.430698 | 1.431614 | 1.445747 | 1.455024 | 1.481577 | 1.454173 | 1.454712 | 1.474565 | 1.453459 | 1.437617 | 1.417456 | 1.419103 | 1.437499 | 1.418512 | 1.4208 | 1.461311 | 1.473225 | 1.459071 | 1.461162 | 1.471148 | 1.458684 | 1.449127 | 1.463263 | 1.44713 | 1.449007 | 1.459111 | 1.446648 | 1.448052 | 1.459966 | 1.445812 | 1.447903 | 1.457889 | 1.445425 | 1.031656 | 0.0356 | 0.369992 | 0.008499 |
03ca51cff6b307bb2e1a06163ae46ac232ffa8ff | CFH4PSi | [
"C",
"P",
"F",
"Si",
"H",
"H",
"H",
"H"
] | [
6,
15,
9,
14,
1,
1,
1,
1
] | [
[
2.94540245,
2.47016779,
0.00005247
],
[
0.46404558,
0.08475065,
-0.00010159
],
[
2.12289005,
-2.45840987,
0.00006095
],
[
-3.48953629,
0.09262283,
0.00002772
],
[
4.11976778,
2.26903312,
-1.6795168
],
[
4.1198832,
2.26866139,
... | 0 | 1 | 8 | 4 | 1 | [
[
0,
1
],
[
0,
4
],
[
0,
5
],
[
0,
6
],
[
1,
2
],
[
1,
3
],
[
3,
7
]
] | [
[
0,
1
],
[
1,
2
],
[
1,
3
]
] | 0.096952 | 0.015328 | 0.021871 | 1.000903 | 0.985701 | 0.998433 | 1.000778 | 0.980384 | 0.997881 | 0.988472 | 0.973269 | 0.986002 | 0.988347 | 0.967952 | 0.985449 | 0.949257 | 1.015268 | 1.004926 | 1.012 | 1.015067 | 1.000687 | 1.010918 | 1.460288 | 1.18425 | 1.003167 | 0.983978 | 1.000694 | 1.003059 | 0.981146 | 1.000726 | 1.003104 | 0.983915 | 1.000631 | 1.002997 | 0.981084 | 1.000663 | 0.996317 | 0.998922 | 1.006373 | 0.988388 | 1.003371 | 1.006316 | 0.986676 | 1.003313 | 1.004522 | 0.986537 | 1.00152 | 1.004465 | 0.984825 | 1.001462 | 1.00116 | 0.948872 | 0.980651 | 1.000988 | 0.95042 | 0.98097 | 0.994577 | 0.94229 | 0.974069 | 0.994405 | 0.943838 | 0.974388 | 0.998482 | 1.00624 | 1.00107 | 1.005023 | 1.005977 | 0.994111 | 1.003948 | 0.991363 | 0.942317 | 0.973833 | 0.991136 | 0.943656 | 0.973988 | 1.019748 | 1.003324 | 1.018069 | 1.019527 | 1.002218 | 1.017907 | 1.005823 | 0.988288 | 1.003424 | 1.005709 | 0.985101 | 1.003029 | 0.99887 | 0.982447 | 0.997192 | 0.99865 | 0.981341 | 0.997029 | 0.704438 | 0.021774 | 0.269388 | 0.002882 |
03cd49b2c724cb8bdea80f96805facb20f2e78a7 | AlCH6NS | [
"C",
"S",
"N",
"Al",
"H",
"H",
"H",
"H",
"H",
"H"
] | [
6,
16,
7,
13,
1,
1,
1,
1,
1,
1
] | [
[
4.62572956,
0.57125936,
0.01289872
],
[
1.88999139,
-0.74654109,
-0.00519003
],
[
-0.3963313,
1.14134271,
-0.01385144
],
[
-4.00441714,
-0.10889106,
0.00553911
],
[
6.20766388,
-0.71879334,
0.01364041
],
[
4.9440048,
2.5881869... | 0 | 1 | 10 | 4 | 1 | [
[
0,
1
],
[
0,
4
],
[
0,
5
],
[
1,
2
],
[
2,
3
],
[
2,
7
],
[
3,
6
],
[
3,
8
],
[
3,
9
]
] | [
[
0,
1
],
[
1,
2
],
[
2,
3
]
] | 0.080782 | 0.017466 | 0.022022 | 1.143595 | 1.129096 | 1.139588 | 1.14344 | 1.121308 | 1.13876 | 1.12985 | 1.115351 | 1.125842 | 1.129695 | 1.107563 | 1.125015 | 1.068191 | 1.164562 | 1.153372 | 1.158502 | 1.164353 | 1.146454 | 1.156925 | 1.795605 | 1.571977 | 1.129662 | 1.114533 | 1.128231 | 1.129467 | 1.108885 | 1.127601 | 1.129552 | 1.114423 | 1.128121 | 1.129357 | 1.108775 | 1.127491 | 1.133668 | 1.136154 | 1.148148 | 1.132136 | 1.143419 | 1.148034 | 1.127905 | 1.143004 | 1.146014 | 1.130002 | 1.141285 | 1.1459 | 1.125771 | 1.14087 | 1.147057 | 1.093368 | 1.120915 | 1.148699 | 1.092703 | 1.122614 | 1.140614 | 1.086925 | 1.114472 | 1.142256 | 1.08626 | 1.116171 | 1.139514 | 1.142177 | 1.138918 | 1.140986 | 1.141916 | 1.12927 | 1.139399 | 1.132933 | 1.083977 | 1.111023 | 1.132829 | 1.082433 | 1.112509 | 1.156401 | 1.138113 | 1.152462 | 1.156266 | 1.133837 | 1.151897 | 1.144337 | 1.128028 | 1.14081 | 1.144231 | 1.122166 | 1.140077 | 1.137056 | 1.118768 | 1.133117 | 1.136921 | 1.114492 | 1.132552 | 0.787588 | 0.025047 | 0.324702 | 0.002177 |
03d141393866b11ac65fac55f6b2ddcab0d29460 | BC2H2NS | [
"N",
"C",
"C",
"B",
"S",
"H",
"H"
] | [
7,
6,
6,
5,
16,
1,
1
] | [
[
6.11163664,
0.00095108,
0.05226551
],
[
3.61362042,
-0.00002224,
-0.00787292
],
[
1.31447897,
-0.00205303,
0.01712667
],
[
-1.42471362,
-0.0007599,
0.0066317
],
[
-4.47945409,
0.00053902,
-0.00583245
],
[
7.03733909,
-1.610505... | 0 | 1 | 7 | 5 | 1 | [
[
0,
1
],
[
0,
5
],
[
0,
6
],
[
1,
2
],
[
2,
3
],
[
3,
4
]
] | [
[
0,
1
],
[
1,
2
],
[
2,
3
],
[
3,
4
]
] | 0.127652 | 0.021812 | 0.02907 | 1.166947 | 1.17678 | 1.164795 | 1.166816 | 1.171923 | 1.164474 | 1.157411 | 1.167244 | 1.155259 | 1.15728 | 1.162387 | 1.154938 | 1.13957 | 1.177846 | 1.19527 | 1.176887 | 1.177675 | 1.189379 | 1.176185 | 1.669116 | 1.574067 | 1.164584 | 1.175999 | 1.164388 | 1.16441 | 1.172061 | 1.16426 | 1.164505 | 1.175921 | 1.16431 | 1.164332 | 1.171982 | 1.164182 | 1.165588 | 1.171787 | 1.177673 | 1.187094 | 1.175226 | 1.177563 | 1.184215 | 1.175052 | 1.176174 | 1.185596 | 1.173728 | 1.176065 | 1.182717 | 1.173553 | 1.16885 | 1.146961 | 1.151568 | 1.170507 | 1.148649 | 1.153507 | 1.164314 | 1.142426 | 1.147032 | 1.165971 | 1.144113 | 1.148971 | 1.157403 | 1.166721 | 1.187064 | 1.16627 | 1.166469 | 1.179864 | 1.165516 | 1.154447 | 1.135398 | 1.139872 | 1.154363 | 1.136607 | 1.141622 | 1.170952 | 1.180665 | 1.169639 | 1.170849 | 1.178309 | 1.169228 | 1.159255 | 1.169742 | 1.157698 | 1.159164 | 1.165454 | 1.157247 | 1.157566 | 1.167278 | 1.156253 | 1.157462 | 1.164922 | 1.155841 | 0.820406 | 0.03342 | 0.295796 | 0.007782 |
03d25046674faa3304cee628a725f5f7c2a6d6d8 | H4NNaSi2 | [
"Na",
"Si",
"N",
"Si",
"H",
"H",
"H",
"H"
] | [
11,
14,
7,
14,
1,
1,
1,
1
] | [
[
2.96029512,
2.5530064,
0.13335269
],
[
1.68101214,
-2.33534232,
0.11546711
],
[
-0.62554237,
-0.00355886,
-0.64868675
],
[
-3.54471462,
0.46296552,
0.07958022
],
[
0.42072424,
-4.46840118,
1.52145748
],
[
2.27787274,
-3.531750... | 0 | 1 | 8 | 4 | 1 | [
[
0,
1
],
[
0,
2
],
[
1,
2
],
[
1,
4
],
[
1,
5
],
[
2,
3
],
[
3,
6
],
[
3,
7
]
] | [
[
0,
1
],
[
0,
2
],
[
1,
2
],
[
2,
3
]
] | 0.052321 | 0.018477 | 0.023212 | 0.834562 | 0.824656 | 0.832788 | 0.834464 | 0.820115 | 0.832337 | 0.820285 | 0.810379 | 0.818511 | 0.820187 | 0.805838 | 0.81806 | 0.787592 | 0.842739 | 0.832034 | 0.8382 | 0.84251 | 0.82756 | 0.837127 | 1.408281 | 1.136051 | 0.830091 | 0.821915 | 0.829701 | 0.829954 | 0.818733 | 0.829461 | 0.830054 | 0.821878 | 0.829663 | 0.829916 | 0.818696 | 0.829424 | 0.821551 | 0.829023 | 0.834638 | 0.824627 | 0.832281 | 0.834582 | 0.822475 | 0.832162 | 0.832608 | 0.822597 | 0.830251 | 0.832552 | 0.820445 | 0.830132 | 0.839078 | 0.792907 | 0.81823 | 0.840549 | 0.794242 | 0.819913 | 0.831564 | 0.785393 | 0.810716 | 0.833035 | 0.786729 | 0.812399 | 0.831541 | 0.830928 | 0.832924 | 0.831929 | 0.83072 | 0.826477 | 0.830889 | 0.829965 | 0.790274 | 0.812766 | 0.829673 | 0.791093 | 0.81424 | 0.857809 | 0.845572 | 0.85677 | 0.857584 | 0.844145 | 0.856515 | 0.835513 | 0.824953 | 0.833766 | 0.835443 | 0.821814 | 0.833422 | 0.832152 | 0.819915 | 0.831114 | 0.831927 | 0.818488 | 0.830858 | 0.559385 | 0.019317 | 0.253492 | -0.000653 |
03d2aed13afa5ce29d36db2918a726e55590c42e | BeCH6N2 | [
"N",
"Be",
"C",
"N",
"H",
"H",
"H",
"H",
"H",
"H"
] | [
7,
4,
6,
7,
1,
1,
1,
1,
1,
1
] | [
[
3.58881489,
0.00445971,
0.00027065
],
[
0.73893824,
-0.36202485,
-0.00125483
],
[
-2.2448843,
-1.47335853,
0.00010036
],
[
-1.96071684,
1.44009377,
0.00015311
],
[
4.87712758,
-1.39534124,
-0.00113967
],
[
4.48583216,
1.682305... | 0 | 1 | 10 | 4 | 1 | [
[
0,
1
],
[
0,
4
],
[
0,
5
],
[
1,
2
],
[
1,
3
],
[
2,
3
],
[
2,
6
],
[
2,
7
],
[
3,
8
],
[
3,
9
]
] | [
[
0,
1
],
[
1,
2
],
[
1,
3
],
[
2,
3
]
] | 0.187523 | 0.009116 | 0.016978 | 1.342265 | 1.334289 | 1.329671 | 1.342503 | 1.335562 | 1.331017 | 1.33234 | 1.324364 | 1.319747 | 1.332578 | 1.325637 | 1.321092 | 1.252406 | 1.326469 | 1.33171 | 1.315417 | 1.326543 | 1.332703 | 1.316333 | 1.880146 | 1.748335 | 1.330765 | 1.323691 | 1.323022 | 1.330712 | 1.326236 | 1.324271 | 1.330658 | 1.323585 | 1.322915 | 1.330605 | 1.326129 | 1.324165 | 1.333932 | 1.328547 | 1.331811 | 1.324845 | 1.319881 | 1.331885 | 1.32733 | 1.320959 | 1.330203 | 1.323237 | 1.318273 | 1.330277 | 1.325722 | 1.319351 | 1.336822 | 1.285571 | 1.300516 | 1.339553 | 1.294345 | 1.305335 | 1.332613 | 1.281362 | 1.296307 | 1.335344 | 1.290136 | 1.301126 | 1.32356 | 1.334962 | 1.344818 | 1.325115 | 1.334913 | 1.344642 | 1.325996 | 1.319873 | 1.272966 | 1.287489 | 1.319199 | 1.281242 | 1.292196 | 1.339904 | 1.334288 | 1.328636 | 1.339987 | 1.337163 | 1.329479 | 1.334865 | 1.330119 | 1.324344 | 1.334987 | 1.331228 | 1.325187 | 1.3282 | 1.322585 | 1.316932 | 1.328283 | 1.325459 | 1.317775 | 0.94127 | 0.02236 | 0.353336 | 0.006594 |
03d42246c96a4978c950a434762fe5cd406e1a7d | AlH4NP2 | [
"N",
"P",
"Al",
"P",
"H",
"H",
"H",
"H"
] | [
7,
15,
13,
15,
1,
1,
1,
1
] | [
[
2.24519638,
2.30787388,
0.00628626
],
[
3.85703272,
-0.88563557,
-0.08653986
],
[
-0.50568598,
-0.2657281,
0.00028035
],
[
-4.58272573,
-0.02192672,
0.00291801
],
[
2.63796434,
3.32228211,
-1.56970233
],
[
2.68882185,
3.382772... | 0 | 1 | 8 | 4 | 1 | [
[
0,
1
],
[
0,
2
],
[
0,
4
],
[
0,
5
],
[
1,
2
],
[
1,
6
],
[
2,
3
],
[
3,
7
]
] | [
[
0,
1
],
[
0,
2
],
[
1,
2
],
[
2,
3
]
] | 0.086406 | 0.020471 | 0.027728 | 0.851267 | 0.842307 | 0.848328 | 0.851164 | 0.837867 | 0.84772 | 0.837072 | 0.828111 | 0.834133 | 0.836969 | 0.823672 | 0.833524 | 0.78365 | 0.866128 | 0.865058 | 0.863896 | 0.865889 | 0.860193 | 0.86249 | 1.471415 | 1.178417 | 0.853189 | 0.83898 | 0.850459 | 0.853037 | 0.836372 | 0.850234 | 0.85313 | 0.838921 | 0.8504 | 0.852978 | 0.836313 | 0.850175 | 0.840519 | 0.844977 | 0.849602 | 0.838684 | 0.846091 | 0.849556 | 0.836927 | 0.846012 | 0.847463 | 0.836545 | 0.843952 | 0.847417 | 0.834788 | 0.843872 | 0.852289 | 0.799329 | 0.828676 | 0.853873 | 0.801782 | 0.8305 | 0.843947 | 0.790987 | 0.820335 | 0.845531 | 0.793441 | 0.822159 | 0.84352 | 0.856219 | 0.858778 | 0.85522 | 0.855967 | 0.851797 | 0.85366 | 0.838922 | 0.793797 | 0.819765 | 0.838728 | 0.795986 | 0.821354 | 0.877023 | 0.867996 | 0.875228 | 0.876703 | 0.867143 | 0.874831 | 0.860507 | 0.849772 | 0.85776 | 0.860406 | 0.846604 | 0.857308 | 0.848715 | 0.839688 | 0.846921 | 0.848395 | 0.838836 | 0.846523 | 0.525174 | 0.023349 | 0.293523 | 0.001475 |
03d4af2762a1cca9fa8f58e363cbd8911a2e117b | AlBBeH5P | [
"Be",
"B",
"Al",
"P",
"H",
"H",
"H",
"H",
"H"
] | [
4,
5,
13,
15,
1,
1,
1,
1,
1
] | [
[
3.68873507,
2.14934379,
0.38872119
],
[
0.57952797,
1.75277735,
-0.53064838
],
[
1.3512577,
-1.85962581,
-0.0859975
],
[
-2.51032808,
0.25756356,
0.13001495
],
[
6.12176238,
2.68024554,
0.72325644
],
[
1.48063125,
3.82970552,
... | 0 | 1 | 9 | 4 | 1 | [
[
0,
1
],
[
0,
2
],
[
0,
4
],
[
1,
2
],
[
1,
3
],
[
1,
5
],
[
2,
3
],
[
2,
6
],
[
3,
7
],
[
3,
8
]
] | [
[
0,
1
],
[
0,
2
],
[
1,
2
],
[
1,
3
],
[
2,
3
]
] | 0.102544 | 0.016866 | 0.020247 | 0.911711 | 0.908813 | 0.9085 | 0.911816 | 0.905222 | 0.907843 | 0.896737 | 0.893838 | 0.893526 | 0.896841 | 0.890248 | 0.892869 | 0.844134 | 0.938867 | 0.943804 | 0.933221 | 0.938728 | 0.939329 | 0.931929 | 1.262972 | 1.151622 | 0.906641 | 0.907134 | 0.904953 | 0.90659 | 0.904124 | 0.90449 | 0.90653 | 0.907023 | 0.904842 | 0.906479 | 0.904013 | 0.904378 | 0.927184 | 0.923079 | 0.930452 | 0.927862 | 0.926846 | 0.930477 | 0.926046 | 0.926683 | 0.928266 | 0.925676 | 0.92466 | 0.92829 | 0.923859 | 0.924496 | 0.913215 | 0.879444 | 0.890813 | 0.912606 | 0.87821 | 0.890613 | 0.904715 | 0.870943 | 0.882313 | 0.904106 | 0.86971 | 0.882113 | 0.899666 | 0.907762 | 0.92066 | 0.907934 | 0.907694 | 0.914648 | 0.906657 | 0.90638 | 0.876706 | 0.887603 | 0.905798 | 0.875334 | 0.887256 | 0.941451 | 0.939237 | 0.939094 | 0.941324 | 0.937448 | 0.938771 | 0.917759 | 0.914651 | 0.914824 | 0.917792 | 0.911986 | 0.914438 | 0.913146 | 0.910931 | 0.910788 | 0.913019 | 0.909142 | 0.910466 | 0.665373 | 0.018132 | 0.212034 | 0.004128 |
03d4d1f108dc29da21215e56eb9655f856a827a5 | B2HLi2N | [
"Li",
"B",
"Li",
"B",
"N",
"H"
] | [
3,
5,
3,
5,
7,
1
] | [
[
3.50389397,
0.74054899,
0.00024372
],
[
0.38157309,
-2.74241574,
0.00030391
],
[
-3.55748112,
-0.09113378,
0.00026276
],
[
-0.06688933,
2.38959962,
0.00014801
],
[
-0.05810217,
-0.28305676,
-0.00064466
],
[
-2.25721028,
3.2660... | 0 | 1 | 6 | 5 | 1 | [
[
0,
1
],
[
0,
3
],
[
0,
4
],
[
1,
2
],
[
1,
4
],
[
2,
3
],
[
2,
4
],
[
2,
5
],
[
3,
4
],
[
3,
5
]
] | [
[
0,
1
],
[
0,
3
],
[
0,
4
],
[
1,
2
],
[
1,
4
],
[
2,
3
],
[
2,
4
],
[
3,
4
]
] | 0.051701 | 0.021647 | 0.027659 | 0.726975 | 0.736953 | 0.722773 | 0.727141 | 0.735218 | 0.723076 | 0.717656 | 0.727634 | 0.713454 | 0.717821 | 0.725898 | 0.713757 | 0.695816 | 0.730253 | 0.749254 | 0.730295 | 0.730324 | null | null | 0.985819 | 1.073104 | 0.733692 | 0.746063 | 0.730937 | 0.733661 | 0.745258 | 0.731056 | 0.733688 | 0.746059 | 0.730934 | 0.733657 | 0.745254 | 0.731053 | 0.719686 | 0.723547 | 0.728195 | 0.737328 | 0.723372 | 0.728259 | 0.736865 | 0.72364 | 0.726983 | 0.736116 | 0.722161 | 0.727047 | 0.735653 | 0.722429 | 0.722909 | 0.707274 | 0.707753 | 0.72419 | 0.710599 | 0.709948 | 0.717712 | 0.702078 | 0.702556 | 0.718993 | 0.705403 | 0.704751 | 0.718735 | 0.731689 | 0.752436 | 0.731715 | 0.731605 | 0.749566 | 0.730901 | 0.715112 | 0.701499 | 0.701789 | 0.714732 | 0.70425 | 0.703826 | 0.733488 | 0.741906 | 0.729647 | 0.733631 | 0.742266 | 0.730008 | 0.718239 | 0.727014 | 0.714206 | 0.718326 | 0.725987 | 0.714344 | 0.71668 | 0.725098 | 0.71284 | 0.716823 | 0.725459 | 0.7132 | 0.499594 | 0.019692 | 0.192686 | 0.006762 |
03d5c1e600fa0bf89f86864a10e842bc4b528f1b | BeH3LiP2 | [
"Li",
"Be",
"P",
"P",
"H",
"H",
"H"
] | [
3,
4,
15,
15,
1,
1,
1
] | [
[
4.55456897,
1.95911491,
0.27350117
],
[
0.4029088,
2.52346426,
-0.30347855
],
[
1.41226533,
-1.4472079,
0.04984223
],
[
-2.59177879,
0.17602938,
-0.02129718
],
[
1.50811432,
-1.97629234,
-2.57969643
],
[
-2.72395372,
0.3750715... | 0 | 1 | 7 | 4 | 1 | [
[
0,
1
],
[
0,
2
],
[
0,
6
],
[
1,
2
],
[
1,
3
],
[
1,
6
],
[
2,
3
],
[
2,
4
],
[
3,
5
]
] | [
[
0,
1
],
[
0,
2
],
[
1,
2
],
[
1,
3
],
[
2,
3
]
] | 0.096348 | 0.019039 | 0.024757 | 0.665764 | 0.655907 | 0.660971 | 0.666067 | 0.653084 | 0.660891 | 0.650303 | 0.640446 | 0.64551 | 0.650606 | 0.637624 | 0.64543 | 0.59876 | 0.67986 | 0.677222 | 0.674407 | 0.679844 | null | null | 0.989653 | 0.842843 | 0.664083 | 0.654988 | 0.658623 | 0.664125 | 0.653037 | 0.658637 | 0.664058 | 0.654963 | 0.658598 | 0.6641 | 0.653012 | 0.658612 | 0.660118 | 0.65642 | 0.665527 | 0.654243 | 0.660176 | 0.665646 | 0.653313 | 0.660347 | 0.663439 | 0.652155 | 0.658088 | 0.663558 | 0.651225 | 0.658259 | 0.660171 | 0.610929 | 0.636025 | 0.659336 | 0.611289 | 0.636096 | 0.651245 | 0.602003 | 0.627099 | 0.65041 | 0.602362 | 0.62717 | 0.65003 | 0.663604 | 0.666777 | 0.66181 | 0.663602 | 0.66191 | 0.660743 | 0.651419 | 0.607099 | 0.630907 | 0.650605 | 0.607334 | 0.630749 | 0.691131 | 0.682022 | 0.687672 | 0.691062 | 0.681282 | 0.687565 | 0.669996 | 0.65825 | 0.665426 | 0.670098 | 0.656284 | 0.665337 | 0.661562 | 0.652453 | 0.658103 | 0.661493 | 0.651712 | 0.657996 | 0.436225 | 0.01599 | 0.19369 | 0.004124 |
03d5e055825651d81d956be897b99bfcc50e01c0 | ClH2MgOP | [
"P",
"O",
"Mg",
"Cl",
"H",
"H"
] | [
15,
8,
12,
17,
1,
1
] | [
[
5.24948295,
0.08332468,
0.20457741
],
[
2.22938324,
-0.09128437,
-0.21061673
],
[
-1.12946108,
-0.03964766,
-0.09348504
],
[
-5.24270447,
0.02614605,
0.06064391
],
[
6.02773525,
1.25722974,
-2.10591067
],
[
6.04430195,
-2.3329... | 0 | 1 | 6 | 4 | 1 | [
[
0,
1
],
[
0,
4
],
[
0,
5
],
[
1,
2
],
[
2,
3
]
] | [
[
0,
1
],
[
1,
2
],
[
2,
3
]
] | 0.131093 | 0.012538 | 0.021292 | 0.670914 | 0.663418 | 0.666966 | 0.670775 | 0.653649 | 0.666782 | 0.662523 | 0.655027 | 0.658575 | 0.662383 | 0.645257 | 0.65839 | 0.617393 | 0.682384 | 0.674324 | 0.678658 | 0.682221 | 0.667085 | 0.678301 | 0.984595 | 0.907848 | 0.67418 | 0.662281 | 0.670722 | 0.674064 | 0.654762 | 0.670958 | 0.674105 | 0.662205 | 0.670646 | 0.673988 | 0.654686 | 0.670883 | 0.663898 | 0.662039 | 0.68223 | 0.673256 | 0.678404 | 0.682095 | 0.667395 | 0.678413 | 0.680985 | 0.672011 | 0.677159 | 0.68085 | 0.66615 | 0.677168 | 0.678239 | 0.640219 | 0.660183 | 0.67813 | 0.638104 | 0.660667 | 0.673762 | 0.635742 | 0.655706 | 0.673653 | 0.633627 | 0.656191 | 0.677243 | 0.67793 | 0.678339 | 0.674741 | 0.677647 | 0.666897 | 0.673881 | 0.676463 | 0.642628 | 0.660828 | 0.676305 | 0.639392 | 0.661065 | 0.695308 | 0.686311 | 0.692294 | 0.6951 | 0.680103 | 0.692111 | 0.685783 | 0.67699 | 0.681998 | 0.6856 | 0.668961 | 0.681639 | 0.680793 | 0.671796 | 0.677779 | 0.680585 | 0.665588 | 0.677596 | 0.482394 | 0.014452 | 0.181898 | -0.0015 |
03d6397324d859fecb94242fceaa66cd5175f215 | CHO2P | [
"O",
"C",
"P",
"O",
"H"
] | [
8,
6,
15,
8,
1
] | [
[
3.91235547,
0.54894129,
0.00835492
],
[
1.81845651,
-0.05165838,
-0.02206692
],
[
-1.21763449,
-1.17022527,
-0.00741082
],
[
-2.72051802,
1.61605264,
0.11972516
],
[
-3.14548193,
2.21991547,
-1.54221796
]
] | 0 | 1 | 5 | 4 | 1 | [
[
0,
1
],
[
1,
2
],
[
2,
3
],
[
3,
4
]
] | [
[
0,
1
],
[
1,
2
],
[
2,
3
]
] | 0.060473 | 0.027567 | 0.038125 | 0.763033 | 0.755617 | 0.759986 | 0.762905 | 0.749519 | 0.759694 | 0.756956 | 0.74954 | 0.753909 | 0.756828 | 0.743442 | 0.753617 | 0.743324 | 0.771442 | 0.764834 | 0.769138 | 0.771248 | 0.759176 | 0.768433 | 1.378903 | 1.164661 | 0.768664 | 0.757615 | 0.766462 | 0.768547 | 0.753008 | 0.766593 | 0.768643 | 0.757594 | 0.766441 | 0.768526 | 0.752987 | 0.766572 | 0.731115 | 0.757843 | 0.770624 | 0.760638 | 0.767484 | 0.770473 | 0.757144 | 0.767368 | 0.769764 | 0.759778 | 0.766624 | 0.769613 | 0.756284 | 0.766508 | 0.764838 | 0.724641 | 0.749641 | 0.764719 | 0.725793 | 0.750013 | 0.761815 | 0.721618 | 0.746619 | 0.761696 | 0.72277 | 0.746991 | 0.761511 | 0.770997 | 0.768985 | 0.768543 | 0.770745 | 0.761104 | 0.767746 | 0.758321 | 0.721038 | 0.745032 | 0.758177 | 0.721882 | 0.745341 | 0.769188 | 0.759765 | 0.766355 | 0.769035 | 0.756881 | 0.766269 | 0.767088 | 0.756923 | 0.764118 | 0.766951 | 0.751703 | 0.763733 | 0.76024 | 0.750817 | 0.757407 | 0.760087 | 0.747933 | 0.757321 | 0.464496 | 0.028922 | 0.26518 | 0.002913 |
03d65030a21e6f05dba6f89d15aae2c7b8d6b4da | BFH2N2 | [
"F",
"B",
"N",
"N",
"H",
"H"
] | [
9,
5,
7,
7,
1,
1
] | [
[
2.79372744,
0,
0.03098167
],
[
0.31776212,
0,
-0.03313971
],
[
-1.8427841,
-1.54664233,
-0.11964726
],
[
-1.84278548,
1.54664287,
-0.11964731
],
[
-2.46342648,
-2.26356087,
1.55140898
],
[
-2.46341758,
2.26355493,
1.551413... | 0 | 1 | 6 | 4 | 1 | [
[
0,
1
],
[
1,
2
],
[
1,
3
],
[
2,
3
],
[
2,
4
],
[
3,
5
]
] | [
[
0,
1
],
[
1,
2
],
[
1,
3
],
[
2,
3
]
] | 0.157521 | 0.018673 | 0.028571 | 0.868685 | 0.872146 | 0.864795 | 0.868485 | 0.866111 | 0.864303 | 0.863866 | 0.867327 | 0.859977 | 0.863667 | 0.861292 | 0.859484 | 0.837462 | 0.868287 | 0.874288 | 0.866117 | 0.868073 | 0.869094 | 0.865225 | 1.217068 | 1.237243 | 0.867411 | 0.867872 | 0.865911 | 0.867197 | 0.864278 | 0.865902 | 0.867397 | 0.867858 | 0.865897 | 0.867183 | 0.864264 | 0.865888 | 0.849333 | 0.866555 | 0.867249 | 0.868359 | 0.863119 | 0.867088 | 0.864836 | 0.862758 | 0.866548 | 0.867658 | 0.862417 | 0.866387 | 0.864135 | 0.862057 | 0.867737 | 0.837775 | 0.850354 | 0.871033 | 0.840891 | 0.853799 | 0.865617 | 0.835655 | 0.848234 | 0.868912 | 0.83877 | 0.851679 | 0.860623 | 0.870882 | 0.882597 | 0.868303 | 0.870525 | 0.875294 | 0.867303 | 0.857264 | 0.831189 | 0.842457 | 0.857074 | 0.833287 | 0.845649 | 0.868583 | 0.870872 | 0.864833 | 0.868411 | 0.86727 | 0.864334 | 0.867931 | 0.871105 | 0.864822 | 0.867735 | 0.86522 | 0.863991 | 0.862708 | 0.864997 | 0.858958 | 0.862536 | 0.861395 | 0.858459 | 0.555595 | 0.024476 | 0.276601 | 0.003952 |
03d933da3ab7bec7030fb1318398d33345a6c47d | H5OP3 | [
"O",
"P",
"P",
"P",
"H",
"H",
"H",
"H",
"H"
] | [
8,
15,
15,
15,
1,
1,
1,
1,
1
] | [
[
0.00003772,
3.63101106,
0.65806903
],
[
0.00000389,
1.11139112,
-0.56986799
],
[
3.23348373,
-1.48442225,
0.07777821
],
[
-3.2335,
-1.48439429,
0.07778618
],
[
-0.00002484,
1.17232131,
-3.24873838
],
[
5.00025251,
0.52798397,
... | 0 | 1 | 9 | 4 | 1 | [
[
0,
1
],
[
1,
2
],
[
1,
3
],
[
1,
4
],
[
2,
5
],
[
2,
6
],
[
3,
7
],
[
3,
8
]
] | [
[
0,
1
],
[
1,
2
],
[
1,
3
]
] | 0.160483 | 0.01752 | 0.023447 | 0.997928 | 0.962683 | 0.994964 | 0.997811 | 0.960215 | 0.994484 | 0.979103 | 0.943858 | 0.976139 | 0.978987 | 0.94139 | 0.975659 | 0.904628 | 1.010771 | 0.982736 | 1.005548 | 1.010525 | 0.980584 | 1.004614 | 1.753106 | 1.3428 | 0.990005 | 0.948911 | 0.986012 | 0.989905 | 0.948433 | 0.98618 | 0.989929 | 0.948835 | 0.985936 | 0.989829 | 0.948357 | 0.986104 | 0.957394 | 0.976109 | 0.99278 | 0.954182 | 0.988666 | 0.992727 | 0.95515 | 0.988811 | 0.989986 | 0.951389 | 0.985872 | 0.989934 | 0.952357 | 0.986017 | 0.993472 | 0.906819 | 0.966065 | 0.992783 | 0.910798 | 0.96607 | 0.984226 | 0.897573 | 0.956818 | 0.983537 | 0.901551 | 0.956823 | 0.982909 | 0.999526 | 0.975932 | 0.997335 | 0.999262 | 0.971147 | 0.996218 | 0.98137 | 0.902682 | 0.958865 | 0.980617 | 0.906956 | 0.958688 | 1.022188 | 0.986029 | 1.020432 | 1.021852 | 0.988292 | 1.020289 | 1.009438 | 0.970466 | 1.006457 | 1.009324 | 0.970205 | 1.006295 | 0.993221 | 0.957062 | 0.991465 | 0.992885 | 0.959325 | 0.991322 | 0.63295 | 0.023004 | 0.325146 | 0.00181 |
03d97f9356b0ba87979bfb828bc8b9a504d59f73 | AlH6MgNSi | [
"Mg",
"Al",
"N",
"Si",
"H",
"H",
"H",
"H",
"H",
"H"
] | [
12,
13,
7,
14,
1,
1,
1,
1,
1,
1
] | [
[
4.21322228,
1.66885113,
0.00005322
],
[
1.12486865,
-2.4267491,
-0.00032061
],
[
-2.16804986,
-1.49368665,
0.00071102
],
[
-3.36331983,
1.53166472,
-0.00016566
],
[
6.11716707,
4.27972816,
0.00150244
],
[
1.44416011,
-5.423777... | 0 | 1 | 10 | 4 | 1 | [
[
0,
1
],
[
0,
4
],
[
1,
2
],
[
1,
5
],
[
2,
3
],
[
2,
6
],
[
3,
7
],
[
3,
8
],
[
3,
9
]
] | [
[
0,
1
],
[
1,
2
],
[
2,
3
]
] | 0.094454 | 0.008734 | 0.012737 | 1.026289 | 1.018532 | 1.022659 | 1.026188 | 1.01536 | 1.022148 | 1.011159 | 1.003402 | 1.007529 | 1.011058 | 1.00023 | 1.007018 | 0.949603 | 1.044053 | 1.036176 | 1.0376 | 1.043854 | 1.032376 | 1.036325 | 1.584781 | 1.441032 | 1.014481 | 1.008629 | 1.014228 | 1.014346 | 1.006858 | 1.013918 | 1.01432 | 1.008467 | 1.014067 | 1.014184 | 1.006696 | 1.013756 | 1.031915 | 1.023012 | 1.028542 | 1.020729 | 1.024495 | 1.028479 | 1.019671 | 1.024421 | 1.02622 | 1.018408 | 1.022174 | 1.026158 | 1.01735 | 1.0221 | 1.034634 | 0.989815 | 1.008044 | 1.036186 | 0.992151 | 1.009852 | 1.027051 | 0.982232 | 1.000461 | 1.028603 | 0.984568 | 1.002269 | 1.026156 | 1.021599 | 1.028041 | 1.021052 | 1.021408 | 1.023246 | 1.019905 | 1.026262 | 0.988796 | 1.004498 | 1.026062 | 0.990727 | 1.006177 | 1.058227 | 1.047693 | 1.055179 | 1.058026 | 1.047473 | 1.055005 | 1.039784 | 1.031599 | 1.03628 | 1.039717 | 1.029954 | 1.035977 | 1.033009 | 1.022474 | 1.02996 | 1.032807 | 1.022255 | 1.029786 | 0.762456 | 0.013093 | 0.252423 | -0.001815 |
03dd7305b9d8027785562db777a6417f1bde5f73 | AlCH4MgNa | [
"C",
"Mg",
"Na",
"Al",
"H",
"H",
"H",
"H"
] | [
6,
12,
11,
13,
1,
1,
1,
1
] | [
[
4.81784871,
0.9117806,
1.13964452
],
[
-2.44296863,
-2.94885459,
0.44576466
],
[
-3.13327493,
2.9743909,
0.04623562
],
[
2.08764473,
-0.53160798,
-1.0519724
],
[
6.20970872,
-0.51129579,
1.68488917
],
[
4.05432031,
1.72375584,... | 0 | 1 | 8 | 4 | 1 | [
[
0,
3
],
[
0,
4
],
[
0,
5
],
[
0,
6
],
[
1,
2
],
[
1,
3
],
[
2,
3
],
[
2,
7
],
[
3,
7
]
] | [
[
0,
3
],
[
1,
2
],
[
1,
3
],
[
2,
3
]
] | 0.033757 | 0.011772 | 0.017388 | 0.740262 | 0.74087 | 0.73834 | 0.74024 | 0.739669 | 0.738311 | 0.728653 | 0.729261 | 0.726731 | 0.728631 | 0.72806 | 0.726702 | 0.713475 | 0.753917 | 0.760502 | 0.752971 | 0.753795 | 0.75838 | 0.752402 | 1.227582 | 1.015683 | 0.737686 | 0.740199 | 0.737786 | 0.737644 | 0.739017 | 0.737591 | 0.73758 | 0.740093 | 0.73768 | 0.737538 | 0.73891 | 0.737484 | 0.759434 | 0.747821 | 0.750339 | 0.752794 | 0.748466 | 0.750328 | 0.752326 | 0.748505 | 0.748662 | 0.751117 | 0.746789 | 0.748651 | 0.750649 | 0.746828 | 0.746105 | 0.725562 | 0.729288 | 0.746064 | 0.726133 | 0.729571 | 0.739834 | 0.719291 | 0.723017 | 0.739793 | 0.719862 | 0.723299 | 0.742967 | 0.7352 | 0.746193 | 0.735925 | 0.735131 | 0.743499 | 0.735472 | 0.739648 | 0.72105 | 0.725165 | 0.739587 | 0.721659 | 0.725445 | 0.766345 | 0.766407 | 0.764824 | 0.766281 | 0.766066 | 0.764848 | 0.739377 | 0.741164 | 0.737909 | 0.739366 | 0.740331 | 0.737935 | 0.743585 | 0.743647 | 0.742064 | 0.743522 | 0.743306 | 0.742088 | 0.544445 | 0.012921 | 0.185734 | -0.000133 |
03de6e61fb936b8d7beed41521090f31041975ce | HLiNPSi | [
"Li",
"N",
"Si",
"P",
"H"
] | [
3,
7,
14,
15,
1
] | [
[
6.73793269,
0.01710045,
0.00001518
],
[
3.46812394,
0.05556634,
-0.00000835
],
[
0.51183786,
-0.05761278,
-0.00000249
],
[
-3.44707495,
0.10735046,
0.00000249
],
[
-3.36221659,
-2.5910208,
0.00000292
]
] | 0 | 1 | 5 | 4 | 1 | [
[
0,
1
],
[
1,
2
],
[
2,
3
],
[
3,
4
]
] | [
[
0,
1
],
[
1,
2
],
[
2,
3
]
] | 0.093914 | 0.040386 | 0.046712 | 0.525943 | 0.515176 | 0.523342 | 0.526126 | 0.516884 | 0.523811 | 0.516202 | 0.505435 | 0.5136 | 0.516384 | 0.507142 | 0.51407 | 0.486759 | 0.535256 | 0.529506 | 0.534081 | 0.535334 | null | null | 0.911815 | 0.798966 | 0.528133 | 0.513734 | 0.52493 | 0.528175 | 0.516674 | 0.525523 | 0.528105 | 0.513706 | 0.524901 | 0.528147 | 0.516646 | 0.525495 | 0.496131 | 0.511839 | 0.523751 | 0.511838 | 0.520493 | 0.523889 | 0.5147 | 0.521177 | 0.522409 | 0.510496 | 0.519151 | 0.522548 | 0.513358 | 0.519836 | 0.528535 | 0.482969 | 0.512254 | 0.530135 | 0.491002 | 0.514945 | 0.522626 | 0.47706 | 0.506345 | 0.524226 | 0.485093 | 0.509036 | 0.524567 | 0.528772 | 0.525026 | 0.52795 | 0.528741 | 0.52565 | 0.527637 | 0.52095 | 0.48089 | 0.507443 | 0.520815 | 0.488893 | 0.510019 | 0.541057 | 0.52747 | 0.538764 | 0.541048 | 0.53339 | 0.539531 | 0.52653 | 0.512436 | 0.523501 | 0.526662 | 0.515928 | 0.524142 | 0.521174 | 0.507586 | 0.518881 | 0.521165 | 0.513507 | 0.519648 | 0.276796 | 0.024388 | 0.220904 | 0.00248 |
03df338fbc4dc197a944b744fee78dec6f5a63ed | CH2MgP2 | [
"C",
"P",
"P",
"Mg",
"H",
"H"
] | [
6,
15,
15,
12,
1,
1
] | [
[
1.73422154,
2.09155462,
0.25375337
],
[
-0.11633708,
-0.55390004,
0.37871337
],
[
-3.95065941,
0.04508862,
-0.29357704
],
[
4.54123056,
-0.48093148,
-0.29923906
],
[
0.96534375,
3.97649872,
-0.03884017
],
[
-4.69821526,
-1.797... | 0 | 1 | 6 | 4 | 1 | [
[
0,
1
],
[
0,
3
],
[
0,
4
],
[
1,
2
],
[
1,
3
],
[
2,
5
]
] | [
[
0,
1
],
[
0,
3
],
[
1,
2
],
[
1,
3
]
] | 0.00768 | 0.063472 | 0.057813 | 0.583667 | 0.570298 | 0.581579 | 0.583687 | 0.567383 | 0.581515 | 0.570331 | 0.556962 | 0.568243 | 0.570351 | 0.554047 | 0.568179 | 0.542228 | 0.60488 | 0.594642 | 0.602646 | 0.604817 | 0.591739 | 0.602243 | 0.924737 | 0.823382 | 0.575537 | 0.557092 | 0.572195 | 0.575538 | 0.555977 | 0.572576 | 0.575489 | 0.557043 | 0.572147 | 0.57549 | 0.555929 | 0.572527 | 0.560938 | 0.578495 | 0.596598 | 0.582099 | 0.594194 | 0.596634 | 0.580989 | 0.594429 | 0.59474 | 0.58024 | 0.592336 | 0.594776 | 0.579131 | 0.592571 | 0.585113 | 0.537377 | 0.568329 | 0.585128 | 0.539017 | 0.568768 | 0.577331 | 0.529596 | 0.560547 | 0.577346 | 0.531236 | 0.560987 | 0.579298 | 0.571215 | 0.563476 | 0.569474 | 0.571174 | 0.559389 | 0.569218 | 0.570832 | 0.527139 | 0.556695 | 0.570834 | 0.529387 | 0.557155 | 0.591635 | 0.575964 | 0.590466 | 0.591471 | 0.576696 | 0.590655 | 0.574294 | 0.557204 | 0.571823 | 0.574355 | 0.556207 | 0.572084 | 0.565533 | 0.549862 | 0.564363 | 0.565368 | 0.550593 | 0.564553 | 0.31124 | 0.033399 | 0.233061 | 0.001598 |
03df7182cd2586508aabe1675499ff9fdb68fdb9 | BCH4PSi | [
"B",
"P",
"C",
"Si",
"H",
"H",
"H",
"H"
] | [
5,
15,
6,
14,
1,
1,
1,
1
] | [
[
1.30465416,
0.10297584,
0.02218322
],
[
4.65264644,
-0.11356118,
-0.01047627
],
[
-1.27042731,
0.025881,
0.06925783
],
[
-4.69344236,
-0.01460564,
-0.0115071
],
[
5.08418567,
2.54476696,
-0.03119745
],
[
-5.83627546,
2.2574613... | 0 | 1 | 8 | 4 | 1 | [
[
0,
1
],
[
0,
2
],
[
1,
4
],
[
2,
3
],
[
3,
5
],
[
3,
6
],
[
3,
7
]
] | [
[
0,
1
],
[
0,
2
],
[
2,
3
]
] | 0.005168 | 0.0251 | 0.027925 | 0.971081 | 0.969172 | 0.970402 | 0.970951 | 0.964625 | 0.969671 | 0.958823 | 0.956913 | 0.958144 | 0.958692 | 0.952367 | 0.957412 | 0.922994 | 0.988315 | 0.990021 | 0.984752 | 0.988081 | 0.984846 | 0.983517 | 1.452521 | 1.252772 | 0.955501 | 0.95528 | 0.955583 | 0.955343 | 0.951724 | 0.955229 | 0.955417 | 0.955196 | 0.9555 | 0.95526 | 0.951641 | 0.955145 | 0.964131 | 0.972422 | 0.97408 | 0.971119 | 0.972624 | 0.974018 | 0.968895 | 0.972373 | 0.972184 | 0.969223 | 0.970728 | 0.972123 | 0.966999 | 0.970477 | 0.965189 | 0.932495 | 0.947463 | 0.964951 | 0.931364 | 0.947103 | 0.959053 | 0.92636 | 0.941327 | 0.958815 | 0.925228 | 0.940967 | 0.960091 | 0.959504 | 0.970538 | 0.961057 | 0.959258 | 0.963267 | 0.959844 | 0.950377 | 0.923826 | 0.93646 | 0.950106 | 0.922541 | 0.935914 | 0.971344 | 0.969485 | 0.971924 | 0.971074 | 0.967701 | 0.971394 | 0.959359 | 0.957342 | 0.958784 | 0.959259 | 0.953939 | 0.958212 | 0.952637 | 0.950778 | 0.953217 | 0.952367 | 0.948994 | 0.952687 | 0.686209 | 0.026708 | 0.243518 | 0.003655 |
03dfcd1317c6bd5569182194ec7ac293aa0cccab | H4NPSSi | [
"N",
"Si",
"P",
"S",
"H",
"H",
"H",
"H"
] | [
7,
14,
15,
16,
1,
1,
1,
1
] | [
[
0.0380812,
3.73930829,
0.02870174
],
[
-0.28242847,
0.56656957,
-0.05640386
],
[
3.59534852,
-1.15920221,
0.12867414
],
[
-3.50077929,
-1.230863,
0.01481453
],
[
1.69759426,
4.66601534,
-0.04317137
],
[
-1.47629028,
4.89104483... | 0 | 1 | 8 | 4 | 1 | [
[
0,
1
],
[
0,
4
],
[
0,
5
],
[
1,
2
],
[
1,
3
],
[
2,
6
],
[
2,
7
]
] | [
[
0,
1
],
[
1,
2
],
[
1,
3
]
] | 0.143404 | 0.01578 | 0.022793 | 0.975445 | 0.955678 | 0.972119 | 0.975392 | 0.954462 | 0.971849 | 0.958841 | 0.939074 | 0.955516 | 0.958789 | 0.937858 | 0.955245 | 0.899414 | 0.990348 | 0.978096 | 0.986278 | 0.990199 | 0.976394 | 0.985673 | 1.548969 | 1.215739 | 0.973186 | 0.951588 | 0.970621 | 0.973088 | 0.951782 | 0.97061 | 0.973116 | 0.951519 | 0.970552 | 0.973018 | 0.951712 | 0.97054 | 0.95573 | 0.967679 | 0.97572 | 0.955139 | 0.971618 | 0.975706 | 0.956248 | 0.97177 | 0.97324 | 0.952659 | 0.969138 | 0.973226 | 0.953768 | 0.96929 | 0.978664 | 0.914773 | 0.954245 | 0.980077 | 0.920595 | 0.956183 | 0.969688 | 0.905797 | 0.945269 | 0.971101 | 0.911619 | 0.947207 | 0.969758 | 0.981531 | 0.97278 | 0.979277 | 0.981361 | 0.969639 | 0.978412 | 0.966006 | 0.908661 | 0.945769 | 0.965653 | 0.914363 | 0.947496 | 1.003891 | 0.983591 | 1.001378 | 1.003677 | 0.985802 | 1.001204 | 0.98574 | 0.964416 | 0.982544 | 0.985689 | 0.964694 | 0.982382 | 0.974627 | 0.954327 | 0.972114 | 0.974413 | 0.956538 | 0.97194 | 0.660566 | 0.022059 | 0.285172 | 0.001961 |
03e0150f172f6d89ec5bcd7542c77c0e00761eb1 | BeC2H6Si | [
"Be",
"Si",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H"
] | [
4,
14,
6,
6,
1,
1,
1,
1,
1,
1
] | [
[
3.33525056,
2.53360494,
0.00004261
],
[
1.38821455,
-1.11649233,
-0.00002951
],
[
-2.14701467,
-0.80585974,
0.00008008
],
[
-3.39637728,
1.37893408,
-0.00004393
],
[
4.52893382,
4.74903043,
0.0001493
],
[
2.12437987,
-2.680640... | 0 | 1 | 10 | 4 | 1 | [
[
0,
1
],
[
0,
4
],
[
1,
2
],
[
1,
5
],
[
1,
6
],
[
2,
3
],
[
2,
7
],
[
3,
8
],
[
3,
9
]
] | [
[
0,
1
],
[
1,
2
],
[
2,
3
]
] | 0.158307 | 0.009612 | 0.0135 | 1.295604 | 1.295339 | 1.291832 | 1.295624 | 1.292356 | 1.29146 | 1.282266 | 1.282001 | 1.278494 | 1.282286 | 1.279018 | 1.278122 | 1.23344 | 1.298478 | 1.305734 | 1.290823 | 1.298318 | 1.302217 | 1.29006 | 1.819521 | 1.589087 | 1.284076 | 1.289814 | 1.283039 | 1.283967 | 1.287301 | 1.282843 | 1.283925 | 1.289664 | 1.282889 | 1.283816 | 1.28715 | 1.282693 | 1.316286 | 1.300846 | 1.297557 | 1.298381 | 1.293534 | 1.297525 | 1.296805 | 1.293384 | 1.295436 | 1.296259 | 1.291412 | 1.295403 | 1.294683 | 1.291262 | 1.296476 | 1.264278 | 1.271525 | 1.295902 | 1.26404 | 1.27147 | 1.290245 | 1.258047 | 1.265293 | 1.28967 | 1.257809 | 1.265239 | 1.285624 | 1.286957 | 1.303839 | 1.285897 | 1.286862 | 1.29881 | 1.285182 | 1.284055 | 1.255645 | 1.263142 | 1.283486 | 1.255357 | 1.263008 | 1.312109 | 1.314025 | 1.309434 | 1.312015 | 1.3126 | 1.309135 | 1.295255 | 1.29762 | 1.292458 | 1.295246 | 1.295205 | 1.292117 | 1.293284 | 1.2952 | 1.29061 | 1.29319 | 1.293775 | 1.29031 | 1.003375 | 0.017291 | 0.260157 | 0.004801 |
03e0b4d8ecdb3f582d004da8a25bcc7813626ce6 | HNS2Si | [
"S",
"N",
"S",
"Si",
"H"
] | [
16,
7,
16,
14,
1
] | [
[
2.85168492,
0.73058509,
0.38968407
],
[
0.00000153,
0.85879036,
-1.75749661
],
[
-2.85168438,
0.73058614,
0.38968368
],
[
-0.00000154,
-1.93537427,
0.02079247
],
[
0.00000412,
-4.56086289,
-0.88245023
]
] | 0 | 1 | 5 | 4 | 1 | [
[
0,
1
],
[
0,
3
],
[
1,
2
],
[
1,
3
],
[
2,
3
],
[
3,
4
]
] | [
[
0,
1
],
[
0,
3
],
[
1,
2
],
[
1,
3
],
[
2,
3
]
] | 0.097796 | 0.050694 | 0.05865 | 0.523011 | 0.502486 | 0.521903 | 0.522921 | 0.494575 | 0.521424 | 0.511101 | 0.490576 | 0.509993 | 0.511011 | 0.482665 | 0.509514 | 0.489291 | 0.548766 | 0.524016 | 0.546611 | 0.548642 | 0.51741 | 0.545895 | 0.950115 | 0.725647 | 0.532798 | 0.508465 | 0.531696 | 0.532661 | 0.502458 | 0.531379 | 0.532794 | 0.508461 | 0.531692 | 0.532657 | 0.502454 | 0.531375 | 0.498214 | 0.523831 | 0.540565 | 0.515444 | 0.538875 | 0.54051 | 0.511944 | 0.53884 | 0.539032 | 0.513911 | 0.537342 | 0.538978 | 0.510412 | 0.537307 | 0.536042 | 0.47639 | 0.521553 | 0.537555 | 0.477098 | 0.523493 | 0.528746 | 0.469093 | 0.514257 | 0.530259 | 0.469801 | 0.516197 | 0.530983 | 0.536032 | 0.518416 | 0.53569 | 0.535839 | 0.508357 | 0.53459 | 0.528716 | 0.472114 | 0.516331 | 0.52847 | 0.471964 | 0.518034 | 0.548898 | 0.523014 | 0.54813 | 0.548791 | 0.518774 | 0.547838 | 0.536341 | 0.510094 | 0.534841 | 0.536273 | 0.504235 | 0.53446 | 0.524749 | 0.498865 | 0.523981 | 0.524642 | 0.494624 | 0.523689 | 0.26223 | 0.031071 | 0.236463 | 0.001219 |
03e11f9fdb1ffd9220c490ef225ae72c1e127d4a | CHN2P | [
"C",
"N",
"P",
"N",
"H"
] | [
6,
7,
15,
7,
1
] | [
[
2.15177534,
0.61058517,
0.00004297
],
[
1.62846653,
-1.74892541,
-0.00003349
],
[
-1.61518332,
-0.47795957,
0.0000122
],
[
-0.18958222,
2.17678725,
-0.00003343
],
[
4.02668725,
1.4742669,
0.00004333
]
] | 0 | 1 | 5 | 4 | 1 | [
[
0,
1
],
[
0,
2
],
[
0,
3
],
[
0,
4
],
[
1,
2
],
[
2,
3
]
] | [
[
0,
1
],
[
0,
2
],
[
0,
3
],
[
1,
2
],
[
2,
3
]
] | 0.052092 | 0.041331 | 0.048539 | 0.692461 | 0.680306 | 0.689876 | 0.692469 | 0.677846 | 0.690102 | 0.685436 | 0.673281 | 0.682851 | 0.685444 | 0.670821 | 0.683077 | 0.657984 | 0.693138 | 0.678642 | 0.691147 | 0.693097 | 0.676027 | 0.69076 | 1.194973 | 1.138117 | 0.692929 | 0.675785 | 0.690809 | 0.692836 | 0.675073 | 0.691282 | 0.692928 | 0.675784 | 0.690808 | 0.692835 | 0.675072 | 0.691281 | 0.657657 | 0.668658 | 0.683607 | 0.667028 | 0.680447 | 0.683637 | 0.667517 | 0.680776 | 0.682662 | 0.666083 | 0.679502 | 0.682692 | 0.666572 | 0.679831 | 0.697442 | 0.646921 | 0.68122 | 0.700839 | 0.65333 | 0.685216 | 0.693819 | 0.643298 | 0.677597 | 0.697217 | 0.649707 | 0.681593 | 0.688831 | 0.701485 | 0.69315 | 0.69983 | 0.701342 | 0.688828 | 0.69948 | 0.681875 | 0.637498 | 0.668584 | 0.681803 | 0.643491 | 0.672426 | 0.700546 | 0.68451 | 0.698726 | 0.700436 | 0.685399 | 0.698726 | 0.700547 | 0.684959 | 0.698248 | 0.700577 | 0.683296 | 0.698286 | 0.689865 | 0.673828 | 0.688045 | 0.689755 | 0.674718 | 0.688045 | 0.348751 | 0.033266 | 0.303339 | 0.003475 |
03e137d2fdfc5e0c2eb5580ce07a9ece98d11d9f | AlH5N2Si | [
"N",
"Al",
"N",
"Si",
"H",
"H",
"H",
"H",
"H"
] | [
7,
13,
7,
14,
1,
1,
1,
1,
1
] | [
[
4.6354164,
0.2860173,
0.00109575
],
[
1.30185695,
0.23205911,
-0.00121306
],
[
-1.14398882,
-2.06573569,
0.00005983
],
[
-3.01761351,
0.70658372,
0.00039908
],
[
5.76033284,
-1.25083867,
0.00228609
],
[
5.68767619,
1.87164864,... | 0 | 1 | 9 | 4 | 1 | [
[
0,
1
],
[
0,
4
],
[
0,
5
],
[
1,
2
],
[
1,
3
],
[
2,
3
],
[
2,
6
],
[
3,
7
],
[
3,
8
]
] | [
[
0,
1
],
[
1,
2
],
[
1,
3
],
[
2,
3
]
] | 0.124754 | 0.012035 | 0.019203 | 1.103323 | 1.088228 | 1.097673 | 1.103295 | 1.089575 | 1.097849 | 1.091745 | 1.07665 | 1.086095 | 1.091718 | 1.077997 | 1.086271 | 1.027641 | 1.109898 | 1.102013 | 1.104238 | 1.109746 | 1.101887 | 1.103557 | 1.731804 | 1.52623 | 1.101833 | 1.086813 | 1.100031 | 1.101722 | 1.089463 | 1.100262 | 1.101747 | 1.086727 | 1.099945 | 1.101637 | 1.089377 | 1.100176 | 1.088771 | 1.097198 | 1.103212 | 1.088908 | 1.097335 | 1.103197 | 1.091747 | 1.097712 | 1.101471 | 1.087167 | 1.095594 | 1.101456 | 1.090006 | 1.095972 | 1.111572 | 1.054225 | 1.084049 | 1.114951 | 1.063637 | 1.088224 | 1.104933 | 1.047586 | 1.07741 | 1.108312 | 1.056998 | 1.081585 | 1.103375 | 1.106375 | 1.106252 | 1.103584 | 1.106227 | 1.105685 | 1.102982 | 1.0992 | 1.048738 | 1.075966 | 1.099105 | 1.057916 | 1.080023 | 1.127065 | 1.110952 | 1.122074 | 1.126894 | 1.115582 | 1.122315 | 1.113909 | 1.099265 | 1.108768 | 1.113901 | 1.101734 | 1.108915 | 1.105054 | 1.088941 | 1.100063 | 1.104882 | 1.093571 | 1.100304 | 0.759826 | 0.021169 | 0.321384 | 0.000996 |
03e1e63e387e8ee6f59f49e6e26ec751b3a97052 | BBe2H4NO | [
"N",
"Be",
"B",
"Be",
"O",
"H",
"H",
"H",
"H"
] | [
7,
4,
5,
4,
8,
1,
1,
1,
1
] | [
[
5.67011112,
0.93302213,
0.00026187
],
[
3.15222505,
-0.38887043,
-0.00121293
],
[
0.03224975,
-1.94035564,
0.00010631
],
[
-3.10790058,
-0.38030152,
0.00020363
],
[
-5.40016871,
1.00196569,
0.00002411
],
[
7.36914412,
0.071499... | 0 | 1 | 9 | 5 | 1 | [
[
0,
1
],
[
0,
5
],
[
0,
6
],
[
1,
2
],
[
2,
3
],
[
2,
7
],
[
3,
4
],
[
4,
8
]
] | [
[
0,
1
],
[
1,
2
],
[
2,
3
],
[
3,
4
]
] | 0.063723 | 0.009359 | 0.01806 | 1.161211 | 1.15065 | 1.147903 | 1.161629 | 1.152376 | 1.149291 | 1.152699 | 1.142138 | 1.139391 | 1.153117 | 1.143865 | 1.140779 | 1.087418 | 1.148333 | 1.149702 | 1.135944 | 1.148449 | 1.150868 | 1.137155 | 1.534057 | 1.525097 | 1.151005 | 1.142478 | 1.142041 | 1.151011 | 1.145147 | 1.14334 | 1.150865 | 1.142338 | 1.1419 | 1.150871 | 1.145007 | 1.143199 | 1.142348 | 1.151884 | 1.161397 | 1.153151 | 1.149345 | 1.161481 | 1.155417 | 1.150288 | 1.16001 | 1.151764 | 1.147958 | 1.160094 | 1.15403 | 1.148901 | 1.150978 | 1.101498 | 1.118145 | 1.151719 | 1.109849 | 1.121356 | 1.147078 | 1.097598 | 1.114245 | 1.147819 | 1.105949 | 1.117456 | 1.136941 | 1.148676 | 1.155916 | 1.138708 | 1.148732 | 1.156097 | 1.139777 | 1.144738 | 1.09807 | 1.114616 | 1.143851 | 1.105947 | 1.117825 | 1.162027 | 1.155188 | 1.150645 | 1.162258 | 1.158483 | 1.151601 | 1.15214 | 1.143867 | 1.140566 | 1.152349 | 1.145622 | 1.141556 | 1.150631 | 1.143792 | 1.139249 | 1.150863 | 1.147088 | 1.140205 | 0.851428 | 0.020394 | 0.257382 | 0.007738 |
03e1f5ce29ed017cd29c1e5bfb07d2b67fda0c8a | ClH4NP2 | [
"N",
"P",
"P",
"Cl",
"H",
"H",
"H",
"H"
] | [
7,
15,
15,
17,
1,
1,
1,
1
] | [
[
0.42086045,
3.40083292,
1.002466
],
[
-0.01652884,
1.09823686,
-1.13966701
],
[
3.02239384,
-1.43433595,
0.33618672
],
[
-3.04551463,
-1.18373227,
0.28150571
],
[
-0.62104207,
4.98129893,
0.7745117
],
[
0.72613107,
2.98659724,... | 0 | 1 | 8 | 4 | 1 | [
[
0,
1
],
[
0,
4
],
[
0,
5
],
[
1,
2
],
[
1,
3
],
[
2,
6
],
[
2,
7
]
] | [
[
0,
1
],
[
1,
2
],
[
1,
3
]
] | 0.151556 | 0.016424 | 0.024583 | 0.895532 | 0.874284 | 0.891978 | 0.895522 | 0.872534 | 0.891952 | 0.879234 | 0.857986 | 0.87568 | 0.879224 | 0.856236 | 0.875655 | 0.815134 | 0.902591 | 0.887061 | 0.897854 | 0.902483 | 0.886208 | 0.897614 | 1.433175 | 1.185133 | 0.891986 | 0.866755 | 0.888433 | 0.891901 | 0.867159 | 0.888733 | 0.891915 | 0.866685 | 0.888363 | 0.891831 | 0.867088 | 0.888663 | 0.870029 | 0.876948 | 0.886885 | 0.863051 | 0.882362 | 0.886914 | 0.864717 | 0.882797 | 0.884496 | 0.860663 | 0.879973 | 0.884525 | 0.862328 | 0.880408 | 0.891929 | 0.824263 | 0.86703 | 0.893293 | 0.830552 | 0.869293 | 0.883913 | 0.816247 | 0.859014 | 0.885277 | 0.822536 | 0.861277 | 0.881517 | 0.901413 | 0.889784 | 0.898586 | 0.901234 | 0.886113 | 0.897871 | 0.878521 | 0.816599 | 0.857549 | 0.878116 | 0.822838 | 0.859642 | 0.914922 | 0.89327 | 0.912213 | 0.914693 | 0.895292 | 0.912203 | 0.903455 | 0.880396 | 0.900079 | 0.903412 | 0.880168 | 0.900043 | 0.88991 | 0.868258 | 0.887201 | 0.889681 | 0.87028 | 0.887191 | 0.568109 | 0.021614 | 0.289509 | 0.002285 |
03e2824e124fc765b9081e767ec68d4eab28b5da | AlCH2PS | [
"S",
"C",
"P",
"Al",
"H",
"H"
] | [
16,
6,
15,
13,
1,
1
] | [
[
3.46341832,
0.62063318,
0.00000822
],
[
0.303301,
0.07522087,
-0.00002185
],
[
-1.33641982,
-2.6570536,
0.00000446
],
[
-2.72762488,
2.39837398,
0
],
[
4.4379094,
-1.74796508,
-0.00014054
],
[
-3.82550551,
-1.38596451,
0.0... | 0 | 1 | 6 | 4 | 1 | [
[
0,
1
],
[
0,
4
],
[
1,
2
],
[
1,
3
],
[
2,
5
]
] | [
[
0,
1
],
[
1,
2
],
[
1,
3
]
] | 0.087922 | 0.028201 | 0.03511 | 0.689757 | 0.685128 | 0.688918 | 0.689659 | 0.678796 | 0.68825 | 0.675063 | 0.670434 | 0.674224 | 0.674965 | 0.664102 | 0.673556 | 0.649604 | 0.709238 | 0.709275 | 0.708371 | 0.709045 | 0.702586 | 0.707065 | 1.171575 | 0.860369 | 0.695963 | 0.687298 | 0.695072 | 0.695836 | 0.682295 | 0.694642 | 0.695942 | 0.687277 | 0.69505 | 0.695815 | 0.682274 | 0.694621 | 0.679465 | 0.687158 | 0.697931 | 0.691146 | 0.696319 | 0.697884 | 0.687812 | 0.696275 | 0.695982 | 0.689196 | 0.694369 | 0.695935 | 0.685862 | 0.694325 | 0.692815 | 0.658118 | 0.678319 | 0.692786 | 0.656884 | 0.678487 | 0.685078 | 0.650381 | 0.670582 | 0.685049 | 0.649147 | 0.67075 | 0.688559 | 0.698021 | 0.700256 | 0.698527 | 0.697828 | 0.691317 | 0.697104 | 0.683901 | 0.652708 | 0.671907 | 0.68384 | 0.651019 | 0.671909 | 0.710635 | 0.705458 | 0.710267 | 0.710449 | 0.702223 | 0.709909 | 0.693345 | 0.686248 | 0.692236 | 0.693259 | 0.681487 | 0.691837 | 0.685139 | 0.679961 | 0.68477 | 0.684953 | 0.676727 | 0.684412 | 0.449505 | 0.024069 | 0.211953 | 0.003033 |
03e2cfdff3dbbc8eea310be8e8f8a4c01771b553 | BCH3LiN | [
"Li",
"N",
"B",
"C",
"H",
"H",
"H"
] | [
3,
7,
5,
6,
1,
1,
1
] | [
[
0.71610095,
2.76739765,
5.3e-7
],
[
2.31939945,
-0.41125283,
-0.00000234
],
[
-0.12185513,
-0.95612191,
0.00000721
],
[
-2.6904932,
-0.10243418,
-0.00000346
],
[
3.78585655,
-1.61773136,
-0.00001065
],
[
-3.81560402,
-0.134669... | 0 | 1 | 7 | 4 | 1 | [
[
0,
1
],
[
0,
2
],
[
0,
3
],
[
1,
2
],
[
1,
4
],
[
2,
3
],
[
3,
5
],
[
3,
6
]
] | [
[
0,
1
],
[
0,
2
],
[
0,
3
],
[
1,
2
],
[
2,
3
]
] | 0.123866 | 0.013491 | 0.020144 | 1.007089 | 1.01154 | 1.003254 | 1.007193 | 1.011653 | 1.003484 | 0.999856 | 1.004308 | 0.996021 | 0.999961 | 1.00442 | 0.996251 | 0.964591 | 1.005264 | 1.021849 | 1.004381 | 1.005281 | null | null | 1.371726 | 1.338388 | 1.006432 | 1.012927 | 1.004587 | 1.006391 | 1.01332 | 1.00473 | 1.006407 | 1.012902 | 1.004562 | 1.006366 | 1.013295 | 1.004705 | 1.006763 | 1.007157 | 1.007151 | 1.012425 | 1.002962 | 1.007177 | 1.013205 | 1.003123 | 1.006118 | 1.011393 | 1.001929 | 1.006144 | 1.012172 | 1.00209 | 1.005105 | 0.982474 | 0.986499 | 1.006575 | 0.986938 | 0.988635 | 1.001449 | 0.978818 | 0.982843 | 1.002919 | 0.983282 | 0.984979 | 0.999519 | 1.008038 | 1.026038 | 1.007006 | 1.007952 | 1.024567 | 1.006532 | 0.993944 | 0.973324 | 0.977835 | 0.993728 | 0.977622 | 0.979875 | 1.009044 | 1.014477 | 1.005713 | 1.009104 | 1.016031 | 1.005859 | 0.999358 | 1.005618 | 0.996089 | 0.999413 | 1.005742 | 0.996114 | 0.997966 | 1.003399 | 0.994635 | 0.998026 | 1.004953 | 0.994781 | 0.722458 | 0.019999 | 0.250336 | 0.006727 |
03e3b0f04e2dd8d49beac4fa01db5d215a7c26a6 | ClH3Mg2Si | [
"Mg",
"Si",
"Mg",
"Cl",
"H",
"H",
"H"
] | [
12,
14,
12,
17,
1,
1,
1
] | [
[
4.06411765,
0.19896501,
0.68977549
],
[
0.00001198,
2.52145504,
-0.51666771
],
[
-4.06412888,
0.19898014,
0.68968228
],
[
-0.00001644,
-2.30956666,
-0.52780418
],
[
6.86573936,
-1.05160032,
1.59180242
],
[
0.00005363,
2.773512... | 0 | 1 | 7 | 4 | 1 | [
[
0,
1
],
[
0,
3
],
[
0,
4
],
[
1,
2
],
[
1,
5
],
[
2,
3
],
[
2,
6
]
] | [
[
0,
1
],
[
0,
3
],
[
1,
2
],
[
2,
3
]
] | 0.077017 | 0.015514 | 0.021087 | 0.532039 | 0.537542 | 0.531195 | 0.531946 | 0.528946 | 0.530293 | 0.517018 | 0.522521 | 0.516173 | 0.516925 | 0.513925 | 0.515272 | 0.487272 | 0.560556 | 0.563828 | 0.558497 | 0.560448 | 0.557669 | 0.557615 | 0.689629 | 0.787217 | 0.524161 | 0.530523 | 0.523763 | 0.524089 | 0.523862 | 0.523271 | 0.524089 | 0.530451 | 0.523692 | 0.524018 | 0.523791 | 0.5232 | 0.550894 | 0.538617 | 0.55154 | 0.555559 | 0.550597 | 0.551492 | 0.550529 | 0.550261 | 0.549489 | 0.553508 | 0.548546 | 0.549441 | 0.548478 | 0.54821 | 0.542488 | 0.522117 | 0.525496 | 0.542293 | 0.518046 | 0.525251 | 0.533376 | 0.513005 | 0.516384 | 0.533181 | 0.508935 | 0.516139 | 0.537001 | 0.531232 | 0.543647 | 0.531273 | 0.531083 | 0.534094 | 0.530161 | 0.539714 | 0.522983 | 0.525553 | 0.539461 | 0.518181 | 0.525109 | 0.576902 | 0.578142 | 0.576566 | 0.576783 | 0.572145 | 0.575996 | 0.546711 | 0.549652 | 0.545447 | 0.546628 | 0.54309 | 0.54475 | 0.543952 | 0.545192 | 0.543615 | 0.543833 | 0.539195 | 0.543046 | 0.399542 | 0.011386 | 0.129003 | -0.00293 |
03e42de87c2a41b685b406768dd1d36509b30c17 | B3H2LiO | [
"Li",
"B",
"B",
"B",
"O",
"H",
"H"
] | [
3,
5,
5,
5,
8,
1,
1
] | [
[
0.98554696,
4.2418135,
0.14401619
],
[
2.29282539,
0.56281942,
-0.19582352
],
[
2.18312804,
-2.22070188,
0.10789277
],
[
-0.50054665,
-0.11223925,
-0.05373578
],
[
-3.05650489,
-0.29914383,
0.10047847
],
[
2.0853447,
-4.438396... | 0 | 1 | 7 | 5 | 1 | [
[
0,
1
],
[
0,
3
],
[
1,
2
],
[
1,
3
],
[
2,
3
],
[
2,
5
],
[
3,
4
],
[
4,
6
]
] | [
[
0,
1
],
[
0,
3
],
[
1,
2
],
[
1,
3
],
[
2,
3
],
[
3,
4
]
] | 0.089807 | 0.021104 | 0.028126 | 0.956468 | 0.962653 | 0.952821 | 0.95639 | 0.961185 | 0.952716 | 0.94818 | 0.954366 | 0.944534 | 0.948103 | 0.952898 | 0.944429 | 0.938833 | 0.976987 | 0.995516 | 0.976514 | 0.976835 | null | null | 1.307493 | 1.360154 | 0.968693 | 0.979354 | 0.967755 | 0.968613 | 0.978241 | 0.967752 | 0.968666 | 0.979327 | 0.967727 | 0.968586 | 0.978213 | 0.967725 | 0.961492 | 0.982479 | 0.982537 | 0.989644 | 0.979008 | 0.982413 | 0.988884 | 0.978914 | 0.981336 | 0.988443 | 0.977807 | 0.981212 | 0.987683 | 0.977713 | 0.961759 | 0.945891 | 0.946994 | 0.961467 | 0.948118 | 0.947237 | 0.95751 | 0.941643 | 0.942746 | 0.957219 | 0.94387 | 0.942989 | 0.958167 | 0.962622 | 0.982557 | 0.96243 | null | 0.979605 | 0.961706 | 0.95927 | 0.943358 | 0.946066 | 0.958997 | 0.945564 | 0.946229 | 0.966796 | 0.97429 | 0.963697 | 0.966765 | 0.97441 | 0.963766 | 0.951836 | 0.959203 | 0.948941 | 0.951754 | 0.958253 | 0.948751 | 0.953602 | 0.961096 | 0.950504 | 0.953571 | 0.961216 | 0.950572 | 0.701526 | 0.026739 | 0.222427 | 0.007475 |
03e43f413c3aa35b3fcf2e276271476e5231709a | CF2HNO | [
"O",
"N",
"C",
"F",
"F",
"H"
] | [
8,
7,
6,
9,
9,
1
] | [
[
3.32026588,
0.01991809,
0.33748476
],
[
1.66260596,
-1.37347646,
-0.26024859
],
[
-0.82520292,
-0.0036602,
-0.77255593
],
[
-0.82142268,
2.3600083,
0.12626637
],
[
-2.61700179,
-1.36173147,
0.41858255
],
[
-1.15293264,
-0.0073... | 0 | 1 | 6 | 5 | 1 | [
[
0,
1
],
[
1,
2
],
[
2,
3
],
[
2,
4
],
[
2,
5
]
] | [
[
0,
1
],
[
1,
2
],
[
2,
3
],
[
2,
4
]
] | 0.027322 | 0.024856 | 0.037392 | 0.827462 | 0.845028 | 0.826484 | 0.82721 | 0.828733 | 0.825501 | 0.82257 | 0.840137 | 0.821592 | 0.822318 | 0.823841 | 0.820609 | 0.830445 | 0.829783 | 0.840462 | 0.828899 | 0.829552 | 0.828151 | 0.827438 | 1.321538 | 1.175836 | 0.832228 | 0.843127 | 0.832946 | 0.832047 | 0.831655 | 0.832792 | 0.832221 | 0.84312 | 0.832939 | 0.83204 | 0.831648 | 0.832785 | 0.81898 | 0.833782 | 0.835818 | 0.847008 | 0.834479 | 0.835608 | 0.836247 | 0.833759 | 0.835091 | 0.846282 | 0.833752 | 0.834881 | 0.83552 | 0.833032 | 0.833754 | 0.812474 | 0.820672 | 0.835449 | 0.809448 | 0.822491 | 0.831742 | 0.810463 | 0.818661 | 0.833438 | 0.807436 | 0.820479 | 0.832916 | 0.838169 | 0.859078 | 0.837697 | 0.837743 | 0.841981 | 0.836038 | 0.825855 | 0.806718 | 0.814549 | 0.825795 | 0.802318 | 0.816202 | 0.839904 | 0.852836 | 0.838518 | 0.839756 | 0.84127 | 0.83782 | 0.840591 | 0.854497 | 0.839889 | 0.840314 | 0.839746 | 0.838533 | 0.834431 | 0.847362 | 0.833045 | 0.834282 | 0.835796 | 0.832347 | 0.487241 | 0.031059 | 0.312319 | 0.002298 |
03e598f565d52b1748dd91834352d955205fe9da | H4LiNSSi | [
"N",
"Si",
"Li",
"S",
"H",
"H",
"H",
"H"
] | [
7,
14,
3,
16,
1,
1,
1,
1
] | [
[
3.14870535,
1.39551359,
0.0983738
],
[
1.33118025,
-1.72138541,
0.05568994
],
[
0.11130337,
3.32461911,
-0.19121484
],
[
-2.7749077,
0.12387234,
-0.04708003
],
[
4.22056165,
1.51546183,
1.67901859
],
[
4.36240896,
1.52680819,
... | 0 | 1 | 8 | 4 | 1 | [
[
0,
1
],
[
0,
2
],
[
0,
4
],
[
0,
5
],
[
1,
2
],
[
1,
3
],
[
1,
6
],
[
2,
3
],
[
3,
7
]
] | [
[
0,
1
],
[
0,
2
],
[
1,
2
],
[
1,
3
],
[
2,
3
]
] | 0.117547 | 0.01106 | 0.01887 | 0.916802 | 0.912758 | 0.912819 | 0.916862 | 0.907938 | 0.91268 | 0.902316 | 0.898272 | 0.898334 | 0.902376 | 0.893453 | 0.898195 | 0.850773 | 0.920784 | 0.925873 | 0.918005 | 0.92074 | null | null | 1.365539 | 1.139661 | 0.918134 | 0.914339 | 0.915726 | 0.918032 | 0.91086 | 0.91553 | 0.918089 | 0.914294 | 0.915681 | 0.917987 | 0.910816 | 0.915485 | 0.913059 | 0.910498 | 0.911289 | 0.906149 | 0.906494 | 0.911289 | 0.904157 | 0.906615 | 0.909272 | 0.904132 | 0.904477 | 0.909272 | 0.90214 | 0.904598 | 0.919057 | 0.877022 | 0.895527 | 0.920273 | 0.878417 | 0.897519 | 0.91118 | 0.869145 | 0.88765 | 0.912396 | 0.87054 | 0.889642 | 0.915177 | 0.923979 | 0.932701 | 0.922547 | 0.923803 | 0.926022 | 0.921319 | 0.908226 | 0.870316 | 0.888108 | 0.907731 | 0.871107 | 0.889893 | 0.936976 | 0.933497 | 0.933501 | 0.936929 | 0.93127 | 0.93345 | 0.919846 | 0.915622 | 0.916167 | 0.919833 | 0.911873 | 0.915939 | 0.911102 | 0.907623 | 0.907626 | 0.911055 | 0.905395 | 0.907576 | 0.635032 | 0.017211 | 0.25984 | 0.003094 |
03e608e703f346a6b0b02c04d509e397d4295696 | BeH5NaSi2 | [
"Be",
"Na",
"Si",
"Si",
"H",
"H",
"H",
"H",
"H"
] | [
4,
11,
14,
14,
1,
1,
1,
1,
1
] | [
[
0.30073441,
1.63206083,
1.67887073
],
[
4.50381842,
0.69595394,
-0.50756892
],
[
-0.1717227,
-2.21831486,
0.15792926
],
[
-3.28385819,
0.82568666,
-0.43846758
],
[
2.22238929,
3.23916939,
2.35684728
],
[
-0.11728204,
-0.938094... | 0 | 1 | 9 | 4 | 1 | [
[
0,
1
],
[
0,
2
],
[
0,
3
],
[
0,
4
],
[
1,
2
],
[
1,
4
],
[
2,
3
],
[
2,
5
],
[
3,
6
],
[
3,
7
],
[
3,
8
]
] | [
[
0,
1
],
[
0,
2
],
[
0,
3
],
[
1,
2
],
[
2,
3
]
] | 0.091805 | 0.013675 | 0.017459 | 0.849284 | 0.842011 | 0.845885 | 0.849476 | 0.839804 | 0.845602 | 0.831042 | 0.823769 | 0.827643 | 0.831234 | 0.821562 | 0.827361 | 0.7912 | 0.87325 | 0.869166 | 0.866251 | 0.873124 | 0.866371 | 0.865499 | 121.635879 | 0.957701 | 0.848997 | 0.845944 | 0.846908 | 0.848988 | 0.844133 | 0.846668 | 0.848944 | 0.845891 | 0.846855 | 0.848935 | 0.844081 | 0.846615 | 0.862775 | 0.857275 | 0.863111 | 0.857011 | 0.859801 | 0.863186 | 0.856288 | 0.859789 | 0.860579 | 0.85448 | 0.85727 | 0.860654 | 0.853757 | 0.857258 | 0.85555 | 0.813592 | 0.830594 | 0.854689 | 0.813603 | 0.830465 | 0.8451 | 0.803141 | 0.820144 | 0.844239 | 0.803152 | 0.820015 | 0.845519 | 0.847121 | 0.853685 | 0.847453 | 0.84711 | 0.849585 | 0.846668 | 0.851432 | 0.812722 | 0.829776 | 0.850593 | 0.81273 | 0.8295 | 0.892203 | 0.883585 | 0.890106 | 0.892095 | 0.883145 | 0.889962 | 0.85668 | 0.847873 | 0.853715 | 0.856762 | 0.846749 | 0.8536 | 0.855947 | 0.847329 | 0.85385 | 0.855839 | 0.846889 | 0.853706 | 0.626848 | 0.01474 | 0.202646 | 0.001284 |
03e63a882e0d1cbe6fe11636431011c72924864d | BCHSSi | [
"S",
"Si",
"B",
"C",
"H"
] | [
16,
14,
5,
6,
1
] | [
[
3.63432009,
0.00257449,
0.0008265
],
[
0.00847226,
-0.00268704,
-0.00183349
],
[
-3.41306678,
-0.01108894,
0.00202847
],
[
-5.9060085,
0.00807918,
0.00003025
],
[
-7.9241651,
0.01785516,
0.0021585
]
] | 0 | 1 | 5 | 4 | 1 | [
[
0,
1
],
[
1,
2
],
[
2,
3
],
[
3,
4
]
] | [
[
0,
1
],
[
1,
2
],
[
2,
3
]
] | 0.071267 | 0.041552 | 0.046929 | 0.676374 | 0.67683 | 0.676349 | 0.676237 | 0.671883 | 0.675624 | 0.666883 | 0.667339 | 0.666858 | 0.666746 | 0.662392 | 0.666133 | 0.661929 | 0.69928 | 0.703939 | 0.699538 | 0.699088 | 0.698389 | 0.698535 | 1.035372 | 0.913037 | 0.674422 | 0.676907 | 0.674776 | 0.674279 | 0.672299 | 0.674247 | 0.674389 | 0.676873 | 0.674743 | 0.674246 | 0.672266 | 0.674213 | 0.667661 | 0.688848 | 0.695146 | 0.695095 | 0.694976 | 0.695056 | 0.691933 | 0.694624 | 0.693807 | 0.693757 | 0.693637 | 0.693717 | 0.690594 | 0.693285 | 0.684259 | 0.663033 | 0.674743 | 0.68422 | 0.661093 | 0.674497 | 0.678373 | 0.657147 | 0.668858 | 0.678334 | 0.655208 | 0.668611 | 0.677415 | 0.672824 | 0.680379 | 0.674314 | 0.672622 | 0.672896 | 0.673197 | 0.675323 | 0.656044 | 0.667493 | 0.675255 | 0.653922 | 0.667085 | 0.682656 | 0.682132 | 0.683476 | 0.682496 | 0.679276 | 0.682914 | 0.664866 | 0.66444 | 0.664865 | 0.664767 | 0.660416 | 0.664268 | 0.663099 | 0.662575 | 0.663919 | 0.662939 | 0.659719 | 0.663357 | 0.45159 | 0.031586 | 0.189883 | 0.004356 |
03e66e57290168917a5e023398677962d05fdf07 | BBeCH6N | [
"Be",
"C",
"B",
"N",
"H",
"H",
"H",
"H",
"H",
"H"
] | [
4,
6,
5,
7,
1,
1,
1,
1,
1,
1
] | [
[
0.04626704,
2.17653654,
0.52368016
],
[
-2.41005982,
-0.09304335,
-0.36773372
],
[
-0.20507132,
-1.56881142,
0.43343515
],
[
2.19651628,
-0.19993591,
-0.34135248
],
[
0.39913431,
4.62222589,
1.07247073
],
[
-2.38479829,
1.0659... | 0 | 1 | 10 | 4 | 1 | [
[
0,
1
],
[
0,
2
],
[
0,
3
],
[
0,
4
],
[
1,
2
],
[
1,
5
],
[
1,
6
],
[
2,
3
],
[
2,
7
],
[
3,
8
],
[
3,
9
]
] | [
[
0,
1
],
[
0,
2
],
[
0,
3
],
[
1,
2
],
[
2,
3
]
] | 0.162563 | 0.009143 | 0.014629 | 1.367005 | 1.365942 | 1.359368 | 1.367059 | 1.362692 | 1.359158 | 1.355432 | 1.354368 | 1.347794 | 1.355485 | 1.351118 | 1.347585 | 1.289849 | 1.364896 | 1.374683 | 1.356868 | 1.364777 | 1.3713 | 1.3563 | 1.80096 | 1.761583 | 1.359089 | 1.362451 | 1.355386 | 1.358962 | 1.36041 | 1.355368 | 1.359025 | 1.362387 | 1.355322 | 1.358899 | 1.360346 | 1.355305 | 1.379421 | 1.369171 | 1.369433 | 1.36973 | 1.361856 | 1.369389 | 1.368038 | 1.361715 | 1.367659 | 1.367956 | 1.360082 | 1.367614 | 1.366263 | 1.359941 | 1.363869 | 1.328621 | 1.335402 | 1.364865 | 1.330299 | 1.337139 | 1.358728 | 1.32348 | 1.330261 | 1.359725 | 1.325159 | 1.331998 | 1.350027 | 1.362208 | 1.379115 | 1.357742 | 1.362068 | 1.37462 | 1.357283 | 1.350737 | 1.31823 | 1.325752 | 1.350045 | 1.319401 | 1.327353 | 1.370727 | 1.371532 | 1.36422 | 1.370691 | 1.369954 | 1.363991 | 1.360578 | 1.362446 | 1.354568 | 1.360574 | 1.359722 | 1.354229 | 1.35613 | 1.356935 | 1.349623 | 1.356094 | 1.355357 | 1.349394 | 1.03014 | 0.019639 | 0.29267 | 0.007577 |
03e7d770f75cb6cdab1e7531adf5be646803c286 | B3C2H3 | [
"B",
"C",
"B",
"B",
"C",
"H",
"H",
"H"
] | [
5,
6,
5,
5,
6,
1,
1,
1
] | [
[
3.71286578,
0.95410835,
0.46560351
],
[
2.29782934,
-1.0104762,
-0.48686797
],
[
-0.50009484,
-0.77393996,
-0.00853883
],
[
-3.3161321,
-0.83993217,
0.70542334
],
[
-2.65600253,
1.35284411,
-0.4566344
],
[
4.78606549,
2.671596... | 0 | 1 | 8 | 5 | 1 | [
[
0,
1
],
[
0,
5
],
[
1,
2
],
[
1,
6
],
[
2,
3
],
[
2,
4
],
[
3,
4
],
[
4,
7
]
] | [
[
0,
1
],
[
1,
2
],
[
2,
3
],
[
2,
4
],
[
3,
4
]
] | 0.083564 | 0.020215 | 0.02506 | 1.25311 | 1.262157 | 1.251172 | 1.252994 | 1.258552 | 1.250886 | 1.241809 | 1.250856 | 1.239871 | 1.241693 | 1.247251 | 1.239585 | 1.228804 | 1.272489 | 1.293649 | 1.271631 | 1.272309 | 1.288194 | 1.270996 | 1.614855 | 1.671416 | 1.257142 | 1.27207 | 1.25792 | 1.256996 | 1.268894 | 1.257761 | 1.25708 | 1.272008 | 1.257858 | 1.256934 | 1.268832 | 1.257699 | 1.267815 | 1.277249 | 1.275177 | 1.285723 | 1.273238 | 1.275091 | 1.283411 | 1.273047 | 1.273419 | 1.283966 | 1.27148 | 1.273334 | 1.281653 | 1.271289 | 1.254997 | 1.242972 | 1.239915 | 1.255001 | 1.242545 | 1.239971 | 1.249762 | 1.237738 | 1.234681 | 1.249766 | 1.23731 | 1.234736 | 1.244986 | 1.254191 | 1.277909 | 1.254965 | 1.254014 | 1.272069 | 1.254508 | 1.24401 | 1.231749 | 1.230867 | 1.244007 | 1.23131 | 1.230866 | 1.260241 | 1.270665 | 1.25935 | 1.260136 | 1.268847 | 1.259063 | 1.242036 | 1.253892 | 1.240887 | 1.241974 | 1.250915 | 1.240579 | 1.244939 | 1.255363 | 1.244047 | 1.244833 | 1.253545 | 1.243761 | 0.950028 | 0.030957 | 0.254366 | 0.009635 |
03e7e8db3dcbbb673e1afd082fa582bcff4c81f5 | H4NPSSi | [
"P",
"N",
"Si",
"S",
"H",
"H",
"H",
"H"
] | [
15,
7,
14,
16,
1,
1,
1,
1
] | [
[
4.62679886,
0.11091639,
0.00006884
],
[
1.53293442,
-0.97815196,
-0.00016261
],
[
-1.1043309,
0.85548057,
-0.00008154
],
[
-4.57530013,
-0.35652864,
0.00006796
],
[
5.62910655,
-1.43909648,
1.94758843
],
[
5.62940845,
-1.43912... | 0 | 1 | 8 | 4 | 1 | [
[
0,
1
],
[
0,
4
],
[
0,
5
],
[
1,
2
],
[
1,
6
],
[
2,
3
],
[
2,
7
]
] | [
[
0,
1
],
[
1,
2
],
[
2,
3
]
] | 0.143258 | 0.016309 | 0.022064 | 0.954469 | 0.936038 | 0.951721 | 0.954354 | 0.931677 | 0.951131 | 0.939074 | 0.920643 | 0.936326 | 0.938959 | 0.916282 | 0.935736 | 0.877594 | 0.966724 | 0.952394 | 0.962286 | 0.966513 | 0.947776 | 0.961319 | 1.525316 | 1.230043 | 0.954577 | 0.93454 | 0.952835 | 0.954415 | 0.931828 | 0.952554 | 0.954509 | 0.934473 | 0.952768 | 0.954348 | 0.931761 | 0.952487 | 0.93608 | 0.941071 | 0.95139 | 0.931785 | 0.947735 | 0.951327 | 0.930166 | 0.947619 | 0.949071 | 0.929466 | 0.945416 | 0.949008 | 0.927847 | 0.9453 | 0.957707 | 0.89567 | 0.934317 | 0.959084 | 0.898654 | 0.936 | 0.949792 | 0.887755 | 0.926402 | 0.951169 | 0.890739 | 0.928085 | 0.948814 | 0.961712 | 0.954423 | 0.960285 | 0.961453 | 0.947934 | 0.959035 | 0.945548 | 0.890698 | 0.926411 | 0.945162 | 0.893283 | 0.927841 | 0.978683 | 0.959415 | 0.976824 | 0.978421 | 0.958804 | 0.976422 | 0.965886 | 0.945909 | 0.96319 | 0.965781 | 0.9431 | 0.962724 | 0.953646 | 0.934378 | 0.951787 | 0.953384 | 0.933766 | 0.951385 | 0.646113 | 0.020897 | 0.280115 | 0.00169 |
03e8f518771287cce8fec43d957710b409b7aaaf | FH7Si3 | [
"F",
"Si",
"Si",
"Si",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] | [
9,
14,
14,
14,
1,
1,
1,
1,
1,
1,
1
] | [
[
0.00000664,
3.55408942,
0.65747959
],
[
0,
0.86985214,
-0.81867007
],
[
3.64810899,
-1.45216347,
0.20647598
],
[
-3.64811311,
-1.45215772,
0.20647644
],
[
6.2e-7,
1.45200762,
-3.56409324
],
[
3.57361246,
-2.26899057,
2.885... | 0 | 1 | 11 | 4 | 1 | [
[
0,
1
],
[
1,
2
],
[
1,
3
],
[
1,
4
],
[
2,
5
],
[
2,
6
],
[
2,
7
],
[
3,
8
],
[
3,
9
],
[
3,
10
]
] | [
[
0,
1
],
[
1,
2
],
[
1,
3
]
] | 0.180741 | 0.006314 | 0.009002 | 1.27372 | 1.259255 | 1.271598 | 1.273513 | 1.252045 | 1.270565 | 1.256644 | 1.24218 | 1.254523 | 1.256438 | 1.234969 | 1.25349 | 1.195828 | 1.290461 | 1.274484 | 1.281388 | 1.290133 | 1.268631 | 1.279686 | 1.858744 | 1.442576 | 1.266242 | 1.252229 | 1.265802 | 1.266072 | 1.247642 | 1.265447 | 1.266044 | 1.25203 | 1.265603 | 1.265873 | 1.247444 | 1.265248 | 1.284639 | 1.278887 | 1.27741 | 1.260377 | 1.274125 | 1.277284 | 1.257429 | 1.273786 | 1.27471 | 1.257677 | 1.271426 | 1.274584 | 1.25473 | 1.271086 | 1.28026 | 1.224437 | 1.254123 | 1.279546 | 1.223291 | 1.2536 | 1.271505 | 1.215682 | 1.245368 | 1.270791 | 1.214535 | 1.244845 | 1.275302 | 1.271055 | 1.272091 | 1.271833 | 1.270733 | 1.262944 | 1.270165 | 1.273821 | 1.224646 | 1.252631 | 1.273055 | 1.223101 | 1.251922 | 1.310383 | 1.294143 | 1.309545 | 1.310012 | 1.291478 | 1.309128 | 1.289971 | 1.272887 | 1.287926 | 1.289773 | 1.26849 | 1.2872 | 1.281628 | 1.265388 | 1.28079 | 1.281257 | 1.262723 | 1.280373 | 0.999888 | 0.011488 | 0.26482 | -0.000894 |
03e948d14db58ccf88bb6b4caec2f6cf6033cce4 | BHOSi2 | [
"B",
"Si",
"Si",
"O",
"H"
] | [
5,
14,
14,
8,
1
] | [
[
0.06052361,
2.67400046,
0.74874333
],
[
-2.45303743,
0.00951115,
-0.37884402
],
[
2.27082786,
0.06134025,
-0.29316071
],
[
0.00646192,
-1.8941215,
0.77584875
],
[
4.29437955,
-1.1160473,
-1.83777098
]
] | 0 | 1 | 5 | 4 | 1 | [
[
0,
1
],
[
0,
2
],
[
1,
2
],
[
1,
3
],
[
2,
3
],
[
2,
4
]
] | [
[
0,
1
],
[
0,
2
],
[
1,
2
],
[
1,
3
],
[
2,
3
]
] | 0.026553 | 0.039233 | 0.045311 | 0.608042 | 0.597299 | 0.607006 | 0.607913 | 0.591828 | 0.606481 | 0.597828 | 0.587085 | 0.596792 | 0.597699 | 0.581614 | 0.596267 | 0.592581 | 0.637226 | 0.626723 | 0.635846 | 0.637002 | 0.621055 | 0.63482 | 1.078779 | 0.895038 | 0.619506 | 0.607017 | 0.618994 | 0.61938 | 0.603203 | 0.618872 | 0.619501 | 0.607012 | 0.61899 | 0.619376 | 0.603199 | 0.618867 | 0.59228 | 0.618514 | 0.628825 | 0.61593 | 0.627526 | 0.628708 | 0.613421 | 0.627394 | 0.627538 | 0.614644 | 0.626239 | 0.627421 | 0.612134 | 0.626107 | 0.617115 | 0.578849 | 0.605845 | 0.616944 | 0.579275 | 0.605975 | 0.61024 | 0.571975 | 0.598971 | 0.61007 | 0.5724 | 0.599101 | 0.617587 | 0.61483 | 0.61005 | 0.615392 | 0.614615 | 0.602636 | 0.614377 | 0.612491 | 0.576506 | 0.602779 | 0.612278 | 0.576576 | 0.602787 | 0.629294 | 0.615507 | 0.628925 | 0.629066 | 0.613568 | 0.628792 | 0.611494 | 0.597043 | 0.610152 | 0.611379 | 0.593399 | 0.609775 | 0.605778 | 0.59199 | 0.605409 | 0.60555 | 0.590052 | 0.605276 | 0.39212 | 0.027895 | 0.195605 | 0.001968 |
03ea35c6e6cca7beb655f7df3bff74520ff815d8 | AlBCH4Si | [
"C",
"Si",
"B",
"Al",
"H",
"H",
"H",
"H"
] | [
6,
14,
5,
13,
1,
1,
1,
1
] | [
[
5.58477037,
0.24816502,
0.01528315
],
[
2.39662488,
-0.39773556,
-0.00636972
],
[
-0.86325362,
0.8925802,
-0.02558672
],
[
-4.65714757,
-0.07205529,
0.00747269
],
[
6.27707083,
2.17416801,
-0.01550928
],
[
7.0131056,
-1.212919... | 0 | 1 | 8 | 4 | 1 | [
[
0,
1
],
[
0,
4
],
[
0,
5
],
[
1,
2
],
[
2,
3
],
[
3,
6
],
[
3,
7
]
] | [
[
0,
1
],
[
1,
2
],
[
2,
3
]
] | 0.021514 | 0.02232 | 0.026133 | 0.891529 | 0.894082 | 0.890388 | 0.89145 | 0.891584 | 0.889785 | 0.879561 | 0.882114 | 0.878421 | 0.879483 | 0.879616 | 0.877818 | 0.862461 | 0.917005 | 0.925259 | 0.914789 | 0.916796 | 0.920965 | 0.91346 | 1.375801 | 1.219772 | 0.880506 | 0.886025 | 0.881007 | 0.880399 | 0.883949 | 0.880544 | 0.880433 | 0.885952 | 0.880934 | 0.880326 | 0.883876 | 0.880471 | 0.900891 | 0.906341 | 0.904573 | 0.907952 | 0.903156 | 0.904532 | 0.906619 | 0.902942 | 0.902818 | 0.906197 | 0.901402 | 0.902777 | 0.904865 | 0.901187 | 0.894193 | 0.872203 | 0.878062 | 0.89423 | 0.872344 | 0.878098 | 0.887563 | 0.865573 | 0.871432 | 0.887601 | 0.865714 | 0.871469 | 0.891968 | 0.882937 | 0.89758 | 0.884566 | 0.882794 | 0.892718 | 0.883386 | 0.882515 | 0.863648 | 0.86946 | 0.882531 | 0.864057 | 0.869459 | 0.905149 | 0.907239 | 0.904344 | 0.904966 | 0.90686 | 0.904064 | 0.884692 | 0.887371 | 0.883545 | 0.884648 | 0.88595 | 0.883215 | 0.883672 | 0.885762 | 0.882867 | 0.883489 | 0.885384 | 0.882587 | 0.647749 | 0.023263 | 0.219172 | 0.001783 |
03eb3bfcca92f149008c7be36450b08ad5da1ebb | BBeH2OP | [
"Be",
"O",
"B",
"P",
"H",
"H"
] | [
4,
8,
5,
15,
1,
1
] | [
[
0.9535587,
1.98297043,
0.14434075
],
[
3.07816419,
0.2143239,
-0.07142025
],
[
1.23123628,
-1.58381155,
0.05765367
],
[
-2.27068813,
0.00553657,
-0.11433866
],
[
1.65668961,
-3.7866851,
0.1991408
],
[
-2.70044358,
-0.21580363,... | 0 | 1 | 6 | 4 | 1 | [
[
0,
1
],
[
0,
2
],
[
0,
3
],
[
1,
2
],
[
2,
3
],
[
2,
4
],
[
3,
5
]
] | [
[
0,
1
],
[
0,
2
],
[
0,
3
],
[
1,
2
],
[
2,
3
]
] | 0.122058 | 0.01782 | 0.024835 | 0.814148 | 0.806494 | 0.808957 | 0.814224 | 0.799611 | 0.80853 | 0.805407 | 0.797753 | 0.800216 | 0.805483 | 0.790871 | 0.79979 | 0.771301 | 0.824871 | 0.819741 | 0.819247 | 0.824782 | 0.813829 | 0.81857 | 1.096947 | 1.080544 | 0.820192 | 0.811323 | 0.815641 | 0.8201 | 0.806271 | 0.815585 | 0.820178 | 0.811309 | 0.815627 | 0.820087 | 0.806258 | 0.815572 | 0.807417 | 0.81506 | 0.827337 | 0.817734 | 0.821968 | 0.827294 | 0.813643 | 0.82177 | 0.826157 | 0.816553 | 0.820788 | 0.826114 | 0.812462 | 0.820589 | 0.81214 | 0.773407 | 0.793424 | 0.81155 | 0.771711 | 0.793457 | 0.807355 | 0.768622 | 0.788638 | 0.806764 | 0.766926 | 0.788671 | 0.803631 | 0.815503 | 0.81789 | 0.812243 | 0.815354 | 0.809526 | 0.811415 | 0.80919 | 0.77327 | 0.792571 | 0.808618 | 0.770895 | 0.792464 | 0.826666 | 0.818731 | 0.822735 | 0.826628 | 0.814736 | 0.822476 | 0.817017 | 0.80745 | 0.812238 | 0.81699 | 0.80185 | 0.81182 | 0.811822 | 0.803886 | 0.80789 | 0.811783 | 0.799891 | 0.807632 | 0.588095 | 0.019828 | 0.190473 | 0.005236 |
03ed0a987e2175714c23a70d5dec1a608cfe45c0 | AlH4NSi2 | [
"N",
"Al",
"Si",
"Si",
"H",
"H",
"H",
"H"
] | [
7,
13,
14,
14,
1,
1,
1,
1
] | [
[
5.09697063,
0.41336676,
0.00547428
],
[
1.82472496,
-0.21365797,
-0.06727443
],
[
-2.64915885,
2.12794461,
-0.05283949
],
[
-1.98715168,
-2.11960344,
0.11969493
],
[
5.8787952,
2.10128828,
0.41226995
],
[
6.45419309,
-0.879606... | 0 | 1 | 8 | 4 | 1 | [
[
0,
1
],
[
0,
4
],
[
0,
5
],
[
1,
2
],
[
1,
3
],
[
1,
6
],
[
2,
3
],
[
2,
6
],
[
3,
7
]
] | [
[
0,
1
],
[
1,
2
],
[
1,
3
],
[
2,
3
]
] | 0.062046 | 0.018858 | 0.025873 | 0.881372 | 0.873493 | 0.878422 | 0.88134 | 0.872823 | 0.878258 | 0.865859 | 0.85798 | 0.862909 | 0.865827 | 0.85731 | 0.862746 | 0.825001 | 0.907447 | 0.906313 | 0.904462 | 0.907267 | 0.904184 | 0.903397 | 1.354472 | 1.139391 | 0.885147 | 0.875905 | 0.88398 | 0.885054 | 0.876221 | 0.883967 | 0.88508 | 0.875838 | 0.883913 | 0.884987 | 0.876154 | 0.8839 | 0.879428 | 0.887895 | 0.892268 | 0.884322 | 0.889003 | 0.892265 | 0.885345 | 0.889263 | 0.890073 | 0.882127 | 0.886809 | 0.890071 | 0.88315 | 0.887068 | 0.892263 | 0.848239 | 0.87073 | 0.893892 | 0.853278 | 0.872964 | 0.881831 | 0.837808 | 0.860299 | 0.88346 | 0.842847 | 0.862532 | 0.886271 | 0.88383 | 0.887645 | 0.883363 | 0.883701 | 0.884612 | 0.8824 | 0.881126 | 0.842495 | 0.86325 | 0.880996 | 0.847586 | 0.86538 | 0.921337 | 0.912252 | 0.919159 | 0.921102 | 0.914592 | 0.919225 | 0.888997 | 0.8793 | 0.886048 | 0.888983 | 0.880035 | 0.886068 | 0.883358 | 0.874273 | 0.88118 | 0.883124 | 0.876614 | 0.881247 | 0.603056 | 0.022919 | 0.259872 | 0.000424 |
03f2ac6be6a7e43ee88db9d6665d447a97d7a162 | BBeC2H5 | [
"Be",
"C",
"B",
"C",
"H",
"H",
"H",
"H",
"H"
] | [
4,
6,
5,
6,
1,
1,
1,
1,
1
] | [
[
0.00000108,
1.92357082,
0.63420504
],
[
-2.43143271,
0.10830828,
-0.20870936
],
[
-0.00000323,
-1.56088636,
0.11578273
],
[
2.43143389,
0.10830831,
-0.20870976
],
[
-2.67308687,
0.87515072,
-2.13058965
],
[
-4.23203775,
-0.464... | 0 | 1 | 9 | 4 | 1 | [
[
0,
1
],
[
0,
2
],
[
0,
3
],
[
1,
2
],
[
1,
4
],
[
1,
5
],
[
2,
3
],
[
2,
6
],
[
3,
7
],
[
3,
8
]
] | [
[
0,
1
],
[
0,
2
],
[
0,
3
],
[
1,
2
],
[
2,
3
]
] | 0.118369 | 0.010769 | 0.015985 | 1.271853 | 1.271442 | 1.265746 | 1.271911 | 1.270028 | 1.265663 | 1.261574 | 1.261164 | 1.255467 | 1.261632 | 1.25975 | 1.255384 | 1.215925 | 1.278508 | 1.290457 | 1.272501 | 1.278467 | 1.288284 | 1.272137 | 1.613027 | 1.55685 | 1.270735 | 1.275214 | 1.267594 | 1.270662 | 1.274289 | 1.267592 | 1.270693 | 1.275172 | 1.267551 | 1.270619 | 1.274247 | 1.26755 | 1.294733 | 1.284726 | 1.287713 | 1.288948 | 1.28167 | 1.28771 | 1.288452 | 1.281637 | 1.286193 | 1.287429 | 1.28015 | 1.28619 | 1.286932 | 1.280117 | 1.271012 | 1.242665 | 1.247282 | 1.27031 | 1.243741 | 1.247396 | 1.266241 | 1.237893 | 1.242511 | 1.265539 | 1.238969 | 1.242625 | 1.25901 | 1.269674 | 1.285662 | 1.266211 | 1.269596 | 1.282874 | 1.265968 | 1.260966 | 1.232917 | 1.239809 | 1.26031 | 1.23395 | 1.239887 | 1.282333 | 1.28337 | 1.276987 | 1.282343 | 1.283048 | 1.276899 | 1.266836 | 1.269211 | 1.261923 | 1.266869 | 1.268161 | 1.261781 | 1.268598 | 1.269635 | 1.263252 | 1.268609 | 1.269313 | 1.263164 | 0.981022 | 0.019993 | 0.249752 | 0.008244 |
03f3b199ca18c231ad3669cb02392683d19d9e09 | AlH3Mg2Si | [
"Al",
"Mg",
"Si",
"Mg",
"H",
"H",
"H"
] | [
13,
12,
14,
12,
1,
1,
1
] | [
[
0.09384653,
3.37896341,
0.00013385
],
[
-4.60989393,
-0.44298174,
-0.00025544
],
[
-0.14334128,
-2.54082544,
0.00073729
],
[
4.82761563,
-0.49991409,
-0.00019734
],
[
-3.28778883,
3.00147001,
0.00103537
],
[
-0.21415357,
-0.23... | 0 | 1 | 7 | 4 | 1 | [
[
0,
4
],
[
1,
2
],
[
1,
4
],
[
2,
3
],
[
2,
5
],
[
2,
6
]
] | [
[
1,
2
],
[
2,
3
]
] | 0.029694 | 0.03766 | 0.044963 | 0.460527 | 0.457952 | 0.460064 | 0.460486 | 0.455403 | 0.459553 | 0.439702 | 0.437126 | 0.439238 | 0.43966 | 0.434577 | 0.438728 | 0.418689 | 0.483842 | 0.48299 | 0.483151 | 0.483717 | 0.479938 | 0.482148 | 0.807184 | 0.679296 | 0.455221 | 0.451905 | 0.455465 | 0.455169 | 0.449854 | 0.455087 | 0.455168 | 0.451853 | 0.455413 | 0.455116 | 0.449802 | 0.455035 | 0.463585 | 0.465464 | 0.476343 | 0.472338 | 0.475399 | 0.476328 | 0.471586 | 0.475344 | 0.473632 | 0.469627 | 0.472688 | 0.473616 | 0.468874 | 0.472632 | 0.463277 | 0.438557 | 0.449605 | 0.463297 | 0.438093 | 0.449741 | 0.452078 | 0.427358 | 0.438407 | 0.452099 | 0.426895 | 0.438543 | 0.46008 | 0.449943 | 0.45311 | 0.451393 | 0.449865 | 0.44897 | 0.450481 | 0.455223 | 0.432373 | 0.443363 | 0.455216 | 0.431841 | 0.44348 | 0.484269 | 0.478854 | 0.484281 | 0.484133 | 0.477957 | 0.484109 | 0.447476 | 0.44159 | 0.446543 | 0.447453 | 0.440261 | 0.446356 | 0.443752 | 0.438337 | 0.443764 | 0.443616 | 0.43744 | 0.443592 | 0.28993 | 0.020718 | 0.15012 | -0.000688 |
03f3c7970cbf339ed2307c12fb97dce993a596e8 | BeCH2O2 | [
"Be",
"C",
"O",
"O",
"H",
"H"
] | [
4,
6,
8,
8,
1,
1
] | [
[
3.83480236,
0.00000323,
0.16130018
],
[
0.21843974,
0,
-0.41226292
],
[
-1.15180944,
-2.01392737,
0.12411357
],
[
-1.1518134,
2.01392533,
0.12411355
],
[
-0.16618003,
-3.51153312,
-0.23659047
],
[
-0.16618634,
3.51153288,
... | 0 | 1 | 6 | 4 | 1 | [
[
0,
1
],
[
1,
2
],
[
1,
3
],
[
2,
4
],
[
3,
5
]
] | [
[
0,
1
],
[
1,
2
],
[
1,
3
]
] | 0.005554 | 0.022102 | 0.033464 | 0.738862 | 0.742997 | 0.733613 | 0.738829 | 0.737931 | 0.733482 | 0.732404 | 0.73654 | 0.727156 | 0.732372 | 0.731474 | 0.727025 | 0.725357 | 0.740543 | 0.747142 | 0.736646 | 0.740491 | 0.74348 | 0.736408 | 1.282198 | 1.115445 | 0.738696 | 0.74236 | 0.736298 | 0.738668 | 0.738761 | 0.736511 | 0.738679 | 0.742343 | 0.736281 | 0.738651 | 0.738744 | 0.736494 | 0.724262 | 0.748703 | 0.751352 | 0.75388 | 0.746433 | 0.75122 | 0.750867 | 0.746326 | 0.750403 | 0.752931 | 0.745484 | 0.750271 | 0.749918 | 0.745377 | 0.736854 | 0.711518 | 0.719763 | 0.736513 | 0.712441 | 0.7201 | 0.734078 | 0.708742 | 0.716987 | 0.733737 | 0.709665 | 0.717324 | 0.735736 | 0.739038 | 0.750267 | 0.734823 | 0.738883 | 0.743905 | 0.734264 | 0.728857 | 0.704957 | 0.713356 | 0.728534 | 0.705097 | 0.713634 | 0.740195 | 0.742438 | 0.734936 | 0.740151 | 0.738943 | 0.734886 | 0.735195 | 0.73757 | 0.730695 | 0.735083 | 0.732353 | 0.730242 | 0.732286 | 0.734529 | 0.727028 | 0.732243 | 0.731034 | 0.726978 | 0.471061 | 0.024531 | 0.237471 | 0.002673 |
03f3de0d5bb9f60004389245b655e729d4d01634 | C2H6N2O | [
"N",
"N",
"C",
"C",
"O",
"H",
"H",
"H",
"H",
"H",
"H"
] | [
7,
7,
6,
6,
8,
1,
1,
1,
1,
1,
1
] | [
[
3.32117188,
1.1190146,
0.20426938
],
[
1.03563755,
0.14294153,
-0.84194436
],
[
0.11855226,
-2.36621072,
-0.02751991
],
[
-1.09424784,
0.03746373,
0.8070149
],
[
-3.4036378,
0.89480139,
-0.1048044
],
[
4.64726085,
0.98825958,
... | 0 | 1 | 11 | 5 | 1 | [
[
0,
1
],
[
0,
5
],
[
0,
6
],
[
1,
2
],
[
1,
3
],
[
2,
3
],
[
2,
7
],
[
2,
8
],
[
3,
4
],
[
3,
9
],
[
4,
10
]
] | [
[
0,
1
],
[
1,
2
],
[
1,
3
],
[
2,
3
],
[
3,
4
]
] | 0.233713 | 0.013576 | 0.022506 | 1.549289 | 1.555716 | 1.542339 | 1.549247 | 1.554353 | 1.543059 | 1.53753 | 1.543956 | 1.530579 | 1.537488 | 1.542594 | 1.5313 | 1.48776 | 1.545357 | 1.561157 | 1.539037 | 1.545293 | 1.5598 | 1.539182 | 2.469752 | 2.255022 | 1.549606 | 1.554677 | 1.547363 | 1.549458 | 1.554643 | 1.548175 | 1.549505 | 1.554575 | 1.547261 | 1.549356 | 1.554541 | 1.548073 | 1.556195 | 1.551419 | 1.548566 | 1.552612 | 1.541071 | 1.548512 | 1.554253 | 1.541751 | 1.546651 | 1.550698 | 1.539156 | 1.546597 | 1.552339 | 1.539836 | 1.556144 | 1.510575 | 1.523207 | 1.559391 | 1.51999 | 1.527807 | 1.551514 | 1.505945 | 1.518576 | 1.55476 | 1.51536 | 1.523176 | 1.545713 | 1.556699 | 1.578125 | 1.551292 | 1.556506 | 1.574989 | 1.551423 | 1.533137 | 1.491949 | 1.504642 | 1.532935 | 1.501038 | 1.509201 | 1.563199 | 1.569089 | 1.556473 | 1.563171 | 1.570898 | 1.556898 | 1.558678 | 1.566448 | 1.553053 | 1.558656 | 1.565372 | 1.553323 | 1.550659 | 1.556548 | 1.543932 | 1.55063 | 1.558357 | 1.544357 | 1.025572 | 0.034659 | 0.479739 | 0.005742 |
03f50f3da058e032184736e4f068fa83999b6f63 | AlBH2MgSi | [
"Mg",
"B",
"Si",
"Al",
"H",
"H"
] | [
12,
5,
14,
13,
1,
1
] | [
[
4.41061721,
0.6480641,
0.00000122
],
[
0.22158882,
0.98226823,
0.00004584
],
[
-3.1574939,
1.6876099,
-0.00001224
],
[
-0.98175906,
-2.54344575,
0.0000011
],
[
7.62120088,
0.62023645,
-0.00017461
],
[
-1.07446127,
-5.52782841,... | 0 | 1 | 6 | 4 | 1 | [
[
0,
1
],
[
0,
4
],
[
1,
2
],
[
1,
3
],
[
2,
3
],
[
3,
5
]
] | [
[
0,
1
],
[
1,
2
],
[
1,
3
],
[
2,
3
]
] | 0.057931 | 0.036298 | 0.040533 | 0.506357 | 0.510116 | 0.506382 | 0.506298 | 0.507806 | 0.505966 | 0.49486 | 0.498619 | 0.494886 | 0.494801 | 0.496309 | 0.494469 | 0.487224 | 0.545795 | 0.551651 | 0.546053 | 0.545633 | 0.547911 | 0.544965 | 0.745204 | 0.741783 | 0.509247 | 0.513935 | 0.510214 | 0.509169 | 0.511912 | 0.509899 | 0.509189 | 0.513877 | 0.510156 | 0.509112 | 0.511854 | 0.509841 | 0.521415 | 0.525371 | 0.533866 | 0.537292 | 0.533822 | 0.533841 | 0.536427 | 0.533808 | 0.532317 | 0.535743 | 0.532273 | 0.532292 | 0.534878 | 0.532259 | 0.521523 | 0.506497 | 0.510192 | 0.521589 | 0.5062 | 0.510372 | 0.514184 | 0.499159 | 0.502854 | 0.514251 | 0.498861 | 0.503034 | 0.517801 | 0.508507 | 0.520287 | 0.510633 | 0.508405 | 0.515845 | 0.509729 | 0.518871 | 0.506843 | 0.509724 | 0.518912 | 0.506572 | 0.509852 | 0.540706 | 0.542448 | 0.541136 | 0.540547 | 0.541799 | 0.541007 | 0.51423 | 0.516272 | 0.513771 | 0.514198 | 0.514958 | 0.51364 | 0.514106 | 0.515848 | 0.514536 | 0.513946 | 0.515199 | 0.514407 | 0.357935 | 0.020975 | 0.138568 | 0.000322 |
03f6be159026b3c8bfc585e8a256f4797b133f9b | BCH3N2 | [
"B",
"N",
"N",
"C",
"H",
"H",
"H"
] | [
5,
7,
7,
6,
1,
1,
1
] | [
[
1.76888039,
0.0867151,
0.68255746
],
[
-0.3198904,
1.54157065,
-0.41390099
],
[
0.24877931,
-1.31193021,
-1.08415935
],
[
-1.67811418,
-0.52877156,
0.8748361
],
[
3.51315053,
0.24721057,
2.03311826
],
[
-0.91371753,
2.49415812... | 0 | 1 | 7 | 4 | 1 | [
[
0,
1
],
[
0,
2
],
[
0,
3
],
[
0,
4
],
[
1,
2
],
[
1,
3
],
[
1,
5
],
[
2,
3
],
[
3,
6
]
] | [
[
0,
1
],
[
0,
2
],
[
0,
3
],
[
1,
2
],
[
1,
3
],
[
2,
3
]
] | 0.150366 | 0.026698 | 0.034919 | 0.933386 | 0.939942 | 0.93039 | 0.93328 | 0.935446 | 0.930239 | 0.926581 | 0.933137 | 0.923584 | 0.926474 | 0.928641 | 0.923434 | 0.904546 | 0.941832 | 0.94957 | 0.939706 | 0.941692 | 0.944812 | 0.939008 | 1.432175 | 1.454468 | 0.940793 | 0.946326 | 0.940484 | 0.940616 | 0.943466 | 0.940584 | 0.940785 | 0.946319 | 0.940477 | 0.940609 | 0.943459 | 0.940577 | 0.930611 | 0.938157 | 0.940453 | 0.943895 | 0.937051 | 0.940367 | 0.941651 | 0.936943 | 0.939477 | 0.942919 | 0.936075 | 0.939391 | 0.940675 | 0.935967 | 0.939559 | 0.908521 | 0.920916 | 0.942906 | 0.911854 | 0.924454 | 0.93649 | 0.905453 | 0.917848 | 0.939838 | 0.908785 | 0.921385 | 0.928331 | 0.940091 | 0.954982 | 0.938587 | 0.939867 | 0.948877 | 0.938003 | 0.924483 | 0.897571 | 0.908805 | 0.924362 | 0.900052 | 0.912138 | 0.940343 | 0.943723 | 0.937675 | 0.940247 | 0.941607 | 0.93737 | 0.937612 | 0.943091 | 0.935365 | 0.937547 | 0.938956 | 0.934959 | 0.931787 | 0.935167 | 0.92912 | 0.931692 | 0.933052 | 0.928814 | 0.563506 | 0.032253 | 0.327917 | 0.004654 |
03f8054c4227f83e4f37c9a9b442dfcc6daaa6e8 | AlH2MgPSi | [
"Mg",
"P",
"Si",
"Al",
"H",
"H"
] | [
12,
15,
14,
13,
1,
1
] | [
[
1.8778885,
3.42596218,
0.0001317
],
[
-3.3546117,
0.8703815,
-0.00011207
],
[
-1.24207834,
-2.5262438,
0.00016528
],
[
3.31594137,
-1.43005258,
-0.00014104
],
[
-1.71356698,
3.22114698,
-0.00049124
],
[
5.82543636,
-3.09144132... | 0 | 1 | 6 | 4 | 1 | [
[
0,
3
],
[
0,
4
],
[
1,
2
],
[
1,
4
],
[
2,
3
],
[
3,
5
]
] | [
[
0,
3
],
[
1,
2
],
[
2,
3
]
] | 0.046527 | 0.048816 | 0.05243 | 0.460261 | 0.455951 | 0.459728 | 0.460205 | 0.453149 | 0.459166 | 0.44372 | 0.43941 | 0.443187 | 0.443664 | 0.436608 | 0.442625 | 0.424334 | 0.489417 | 0.486686 | 0.488615 | 0.489236 | 0.483112 | 0.487368 | 0.812917 | 0.667851 | 0.455961 | 0.449075 | 0.454622 | 0.455875 | 0.447204 | 0.454262 | 0.455925 | 0.44904 | 0.454587 | 0.45584 | 0.447169 | 0.454227 | 0.455901 | 0.464446 | 0.475065 | 0.469467 | 0.474019 | 0.475055 | 0.468672 | 0.474025 | 0.472926 | 0.467328 | 0.47188 | 0.472915 | 0.466533 | 0.471885 | 0.464871 | 0.432428 | 0.451073 | 0.46481 | 0.433297 | 0.451174 | 0.454808 | 0.422365 | 0.44101 | 0.454747 | 0.423234 | 0.441111 | 0.460468 | 0.450569 | 0.452614 | 0.451544 | 0.450433 | 0.447688 | 0.45028 | 0.456596 | 0.428639 | 0.445368 | 0.456489 | 0.429657 | 0.445387 | 0.488618 | 0.482741 | 0.488906 | 0.488364 | 0.482848 | 0.48871 | 0.457184 | 0.449303 | 0.45597 | 0.457137 | 0.448254 | 0.455781 | 0.451416 | 0.445538 | 0.451703 | 0.451161 | 0.445645 | 0.451507 | 0.270654 | 0.024169 | 0.166156 | -0.000511 |
03f8203c1fccd314b18ccab274bc3f6954055f03 | AlBH6OSSi | [
"B",
"S",
"O",
"Si",
"Al",
"H",
"H",
"H",
"H",
"H",
"H"
] | [
5,
16,
8,
14,
13,
1,
1,
1,
1,
1,
1
] | [
[
3.64003612,
1.92270893,
1.51746783
],
[
3.78703644,
-1.47711971,
-0.32870417
],
[
-5.94877009,
0.29421671,
-0.51226211
],
[
0.58128992,
1.47956101,
-0.59648645
],
[
-3.1812841,
-0.84395015,
0.651965
],
[
5.27850053,
3.28577068... | 0 | 1 | 11 | 5 | 1 | [
[
0,
1
],
[
0,
3
],
[
0,
5
],
[
0,
6
],
[
1,
3
],
[
1,
7
],
[
2,
4
],
[
2,
8
],
[
3,
4
],
[
3,
9
],
[
4,
10
]
] | [
[
0,
1
],
[
0,
3
],
[
1,
3
],
[
2,
4
],
[
3,
4
]
] | 0.122881 | 0.01085 | 0.017643 | 1.322548 | 1.314929 | 1.318794 | 1.322374 | 1.308483 | 1.317878 | 1.303572 | 1.295953 | 1.299819 | 1.303399 | 1.289508 | 1.298903 | 1.25286 | 1.348786 | 1.347872 | 1.343079 | 1.348504 | 1.340973 | 1.341587 | 2.021759 | 1.768823 | 1.327667 | 1.321719 | 1.326668 | 1.327494 | 1.316338 | 1.325944 | 1.327507 | 1.321559 | 1.326507 | 1.327334 | 1.316177 | 1.325784 | 1.333378 | 1.343843 | 1.343466 | 1.335796 | 1.339219 | 1.343313 | 1.332634 | 1.338869 | 1.340581 | 1.332911 | 1.336334 | 1.340428 | 1.329749 | 1.335984 | 1.33406 | 1.286194 | 1.30756 | 1.333845 | 1.286198 | 1.307527 | 1.324025 | 1.276159 | 1.297525 | 1.32381 | 1.276163 | 1.297492 | 1.3287 | 1.330528 | 1.340016 | 1.329849 | 1.330261 | 1.330914 | 1.328093 | 1.328808 | 1.284368 | 1.306273 | 1.328564 | 1.284151 | 1.306126 | 1.363734 | 1.356069 | 1.360635 | 1.36351 | 1.353302 | 1.360235 | 1.337132 | 1.329638 | 1.333764 | 1.336978 | 1.325281 | 1.333134 | 1.330552 | 1.322887 | 1.327453 | 1.330327 | 1.32012 | 1.327053 | 0.992087 | 0.023404 | 0.311027 | 0.002182 |
03fb465a8244c543ce030a697fbd19b8d0ff7a74 | AlBH3MgP | [
"B",
"Al",
"Mg",
"P",
"H",
"H",
"H"
] | [
5,
13,
12,
15,
1,
1,
1
] | [
[
1.6568238,
2.51762565,
0.00168857
],
[
3.3984302,
-0.92803734,
0.00012306
],
[
-2.65929621,
-2.6799987,
-0.00006727
],
[
-1.61443717,
2.02933766,
0.0000308
],
[
6.12092095,
-2.14824396,
-0.01647391
],
[
1.06136322,
-3.13696015... | 0 | 1 | 7 | 4 | 1 | [
[
0,
1
],
[
0,
3
],
[
1,
4
],
[
1,
5
],
[
2,
3
],
[
2,
5
],
[
3,
6
]
] | [
[
0,
1
],
[
0,
3
],
[
2,
3
]
] | 0.012635 | 0.043862 | 0.047042 | 0.594178 | 0.593683 | 0.593285 | 0.594122 | 0.590635 | 0.592671 | 0.579301 | 0.578806 | 0.578408 | 0.579245 | 0.575758 | 0.577794 | 0.559655 | 0.625696 | 0.629424 | 0.624114 | 0.625531 | 0.625443 | 0.622943 | 0.948185 | 0.886603 | 0.582633 | 0.582706 | 0.582352 | 0.582557 | 0.580231 | 0.581922 | 0.582574 | 0.582647 | 0.582293 | 0.582498 | 0.580172 | 0.581862 | 0.594114 | 0.605197 | 0.612818 | 0.612226 | 0.611503 | 0.612794 | 0.610618 | 0.611317 | 0.610808 | 0.610216 | 0.609493 | 0.610784 | 0.608608 | 0.609308 | 0.601831 | 0.577135 | 0.587281 | 0.601807 | 0.576643 | 0.587179 | 0.593462 | 0.568766 | 0.578912 | 0.593438 | 0.568275 | 0.578811 | 0.597022 | 0.577538 | 0.586251 | 0.578904 | 0.577413 | 0.581138 | 0.577763 | 0.589645 | 0.56834 | 0.577806 | 0.589596 | 0.567982 | 0.577627 | 0.605258 | 0.603828 | 0.605057 | 0.605073 | 0.602811 | 0.604706 | 0.581444 | 0.579494 | 0.580372 | 0.581401 | 0.577499 | 0.580021 | 0.576508 | 0.575079 | 0.576307 | 0.576323 | 0.574061 | 0.575957 | 0.378493 | 0.028106 | 0.19087 | -0.000447 |
03fb962e30951590ece66e0e576ac3509cb790c3 | FH2PSi | [
"F",
"P",
"Si",
"H",
"H"
] | [
9,
15,
14,
1,
1
] | [
[
2.77343084,
1.29704885,
0.00001136
],
[
0.97121288,
-1.19768947,
0
],
[
-2.66448315,
0.38432547,
-0.00003285
],
[
-4.80920436,
-1.39947288,
0.00046525
],
[
-3.3557294,
3.08909768,
0.00023386
]
] | 0 | 1 | 5 | 3 | 1 | [
[
0,
1
],
[
1,
2
],
[
2,
3
],
[
2,
4
]
] | [
[
0,
1
],
[
1,
2
]
] | 0.075889 | 0.022005 | 0.027551 | 0.531317 | 0.517961 | 0.529702 | 0.531339 | 0.514464 | 0.529691 | 0.523981 | 0.510625 | 0.522365 | 0.524003 | 0.507128 | 0.522354 | 0.499409 | 0.542456 | 0.52805 | 0.538939 | 0.542392 | 0.525303 | 0.538546 | 0.834015 | 0.648093 | 0.529058 | 0.512661 | 0.526936 | 0.52907 | 0.51071 | 0.527276 | 0.529033 | 0.512636 | 0.526911 | 0.529045 | 0.510685 | 0.527251 | 0.514451 | 0.523433 | 0.530667 | 0.51491 | 0.528559 | 0.530706 | 0.513932 | 0.528915 | 0.529683 | 0.513927 | 0.527575 | 0.529722 | 0.512949 | 0.527931 | 0.528417 | 0.488346 | 0.515284 | 0.528277 | 0.490371 | 0.515827 | 0.523873 | 0.483801 | 0.51074 | 0.523733 | 0.485827 | 0.511282 | 0.527004 | 0.5321 | 0.524662 | 0.531513 | 0.532008 | 0.519541 | 0.530982 | 0.523538 | 0.487047 | 0.512555 | 0.523365 | 0.489008 | 0.513013 | 0.543512 | 0.528529 | 0.542697 | 0.543382 | 0.528389 | 0.542942 | 0.535312 | 0.518567 | 0.533457 | 0.535306 | 0.516626 | 0.533561 | 0.528382 | 0.513399 | 0.527567 | 0.528252 | 0.513259 | 0.527812 | 0.348153 | 0.014514 | 0.164119 | 0.000219 |
03fc7cf73479bfccee18a6c2939fd0564e4f17e3 | BCFH2P2 | [
"C",
"B",
"P",
"F",
"P",
"H",
"H"
] | [
6,
5,
15,
9,
15,
1,
1
] | [
[
5.33184369,
1.61251965,
0.00576125
],
[
2.9353681,
0.55862448,
-0.01228624
],
[
-0.3113907,
-0.56247631,
-0.00130736
],
[
-0.27964624,
-3.58003676,
0.00236871
],
[
-3.03911512,
1.80212067,
0.00126805
],
[
7.02292336,
0.4536139... | 0 | 1 | 7 | 5 | 1 | [
[
0,
1
],
[
0,
5
],
[
0,
6
],
[
1,
2
],
[
2,
3
],
[
2,
4
]
] | [
[
0,
1
],
[
1,
2
],
[
2,
3
],
[
2,
4
]
] | 0.075614 | 0.028906 | 0.036441 | 0.921072 | 0.905024 | 0.919362 | 0.920883 | 0.898756 | 0.918524 | 0.908229 | 0.892181 | 0.906519 | 0.90804 | 0.885913 | 0.90568 | 0.881045 | 0.942726 | 0.932163 | 0.94118 | 0.942459 | 0.926648 | 0.939823 | 1.343383 | 1.160632 | 0.918283 | 0.898268 | 0.915425 | 0.918114 | 0.894922 | 0.915273 | 0.918222 | 0.898206 | 0.915364 | 0.918052 | 0.894861 | 0.915212 | 0.894595 | 0.917224 | 0.9321 | 0.913325 | 0.929827 | 0.931983 | 0.910694 | 0.929487 | 0.930172 | 0.911397 | 0.927899 | 0.930055 | 0.908767 | 0.92756 | 0.915288 | 0.860544 | 0.897869 | 0.915183 | 0.862803 | 0.897983 | 0.908407 | 0.853663 | 0.890988 | 0.908302 | 0.855923 | 0.891102 | 0.90858 | 0.918391 | 0.91209 | 0.917937 | 0.918029 | 0.903884 | 0.916497 | 0.904474 | 0.853792 | 0.889878 | 0.904308 | 0.855846 | 0.88975 | 0.930247 | 0.914045 | 0.929756 | 0.929935 | 0.912333 | 0.929223 | 0.915502 | 0.897366 | 0.913766 | 0.915314 | 0.893223 | 0.913017 | 0.908481 | 0.892278 | 0.90799 | 0.908169 | 0.890566 | 0.907457 | 0.593564 | 0.032927 | 0.277069 | 0.00502 |
03fcd4f36f608041788dde17bdad6d365c36ddc8 | AlBH5MgN | [
"B",
"N",
"Al",
"Mg",
"H",
"H",
"H",
"H",
"H"
] | [
5,
7,
13,
12,
1,
1,
1,
1,
1
] | [
[
2.50573981,
2.89936484,
0.00003172
],
[
3.04639804,
0.31955732,
-0.00003864
],
[
0.55447956,
-2.11399725,
-0.00000856
],
[
-3.74431146,
0.63398427,
0.00008795
],
[
4.09455128,
4.49998613,
0.00003595
],
[
0.30999786,
3.5466844,... | 0 | 1 | 9 | 4 | 1 | [
[
0,
1
],
[
0,
4
],
[
0,
5
],
[
1,
2
],
[
1,
6
],
[
2,
3
],
[
2,
7
],
[
3,
8
]
] | [
[
0,
1
],
[
1,
2
],
[
2,
3
]
] | 0.091492 | 0.009579 | 0.014192 | 0.996305 | 0.998383 | 0.993295 | 0.996196 | 0.995347 | 0.992823 | 0.984519 | 0.986597 | 0.981509 | 0.98441 | 0.983561 | 0.981037 | 0.937445 | 1.009123 | 1.013493 | 1.005342 | 1.008949 | 1.009677 | 1.004255 | 1.379134 | 1.45061 | 0.985234 | 0.989838 | 0.985373 | 0.985103 | 0.987821 | 0.985027 | 0.985105 | 0.98971 | 0.985245 | 0.984974 | 0.987693 | 0.984898 | 1.008851 | 0.998724 | 0.999564 | 1.002377 | 0.996361 | 0.999479 | 1.00081 | 0.996175 | 0.997784 | 1.000598 | 0.994581 | 0.9977 | 0.999031 | 0.994395 | 1.00037 | 0.973383 | 0.978518 | 1.002061 | 0.974969 | 0.980284 | 0.994339 | 0.967353 | 0.972488 | 0.99603 | 0.968938 | 0.974254 | 0.990404 | 0.990699 | 1.005856 | 0.990332 | 0.990518 | 1.001523 | 0.989388 | 0.992806 | 0.97079 | 0.974758 | 0.992756 | 0.97197 | 0.976423 | 1.01889 | 1.019389 | 1.016334 | 1.018756 | 1.018561 | 1.016092 | 1.001989 | 1.004878 | 0.999372 | 1.001921 | 1.002896 | 0.999025 | 0.998712 | 0.999211 | 0.996156 | 0.998578 | 0.998383 | 0.995914 | 0.749593 | 0.014046 | 0.226047 | 0.000717 |
03fddaf4d320bde720e4e84a328febd6b98fb928 | ClH4NP2 | [
"N",
"P",
"P",
"Cl",
"H",
"H",
"H",
"H"
] | [
7,
15,
15,
17,
1,
1,
1,
1
] | [
[
4.86824699,
0.60477364,
0.22461549
],
[
2.32195993,
-1.32714627,
-0.21222532
],
[
-0.63088642,
1.71681263,
-0.01474352
],
[
-3.816252,
-0.63295414,
0.08708169
],
[
6.4699974,
0.10823046,
-0.6700402
],
[
5.18556237,
1.49866122,... | 0 | 1 | 8 | 4 | 1 | [
[
0,
1
],
[
0,
4
],
[
0,
5
],
[
1,
2
],
[
1,
6
],
[
2,
3
],
[
2,
7
]
] | [
[
0,
1
],
[
1,
2
],
[
2,
3
]
] | 0.130008 | 0.015611 | 0.023869 | 0.879327 | 0.856317 | 0.875617 | 0.879392 | 0.855847 | 0.875809 | 0.863725 | 0.840715 | 0.860015 | 0.86379 | 0.840245 | 0.860207 | 0.797656 | 0.885532 | 0.868274 | 0.88054 | 0.885495 | 0.868599 | 0.880527 | 1.419908 | 1.177371 | 0.876466 | 0.849526 | 0.872805 | 0.876443 | 0.850988 | 0.873259 | 0.876384 | 0.849444 | 0.872722 | 0.87636 | 0.850905 | 0.873177 | 0.853026 | 0.85879 | 0.869175 | 0.843498 | 0.864526 | 0.869262 | 0.846372 | 0.865139 | 0.866884 | 0.841206 | 0.862235 | 0.866971 | 0.844081 | 0.862847 | 0.876067 | 0.80711 | 0.850954 | 0.877446 | 0.814227 | 0.853324 | 0.868289 | 0.799332 | 0.843175 | 0.869668 | 0.806449 | 0.845546 | 0.865344 | 0.885294 | 0.87229 | 0.882387 | 0.885189 | 0.869752 | 0.881871 | 0.86236 | 0.799314 | 0.841205 | 0.861978 | 0.806367 | 0.843406 | 0.89909 | 0.876008 | 0.896305 | 0.898905 | 0.879161 | 0.896438 | 0.888157 | 0.863631 | 0.884687 | 0.888173 | 0.864563 | 0.884823 | 0.874801 | 0.851719 | 0.872016 | 0.874616 | 0.854872 | 0.872149 | 0.555725 | 0.020602 | 0.286795 | 0.002223 |
03fde94d09abadec9bfb015780360bb46fbb9f46 | BH4NSSi | [
"B",
"Si",
"N",
"S",
"H",
"H",
"H",
"H"
] | [
5,
14,
7,
16,
1,
1,
1,
1
] | [
[
0.24038983,
2.65516226,
0.01390423
],
[
2.50759556,
0.00237562,
-0.04787844
],
[
-0.08027923,
-2.27760413,
-0.16703937
],
[
-2.26985124,
0.07829595,
0.11880156
],
[
-0.24143347,
4.81512753,
-0.23434374
],
[
4.94056896,
-0.9685... | 0 | 1 | 8 | 4 | 1 | [
[
0,
1
],
[
0,
3
],
[
0,
4
],
[
1,
2
],
[
1,
3
],
[
1,
5
],
[
2,
3
],
[
2,
6
],
[
3,
7
]
] | [
[
0,
1
],
[
0,
3
],
[
1,
2
],
[
1,
3
],
[
2,
3
]
] | 0.070463 | 0.021545 | 0.028735 | 0.908229 | 0.892014 | 0.905104 | 0.908165 | 0.88743 | 0.904705 | 0.894442 | 0.878227 | 0.891317 | 0.894378 | 0.873642 | 0.890918 | 0.844679 | 0.92453 | 0.913418 | 0.920293 | 0.924413 | 0.909059 | 0.919565 | 1.333666 | 1.216574 | 0.908056 | 0.892495 | 0.906582 | 0.90795 | 0.889181 | 0.9064 | 0.908011 | 0.89245 | 0.906538 | 0.907906 | 0.889136 | 0.906356 | 0.899302 | 0.909498 | 0.920246 | 0.902024 | 0.916455 | 0.920211 | 0.90056 | 0.916423 | 0.918302 | 0.90008 | 0.914511 | 0.918267 | 0.898616 | 0.914479 | 0.915229 | 0.862133 | 0.893904 | 0.916717 | 0.864103 | 0.895693 | 0.907834 | 0.854738 | 0.886509 | 0.909322 | 0.856708 | 0.888298 | 0.907675 | 0.913741 | 0.908225 | 0.912357 | 0.913572 | 0.901507 | 0.911421 | 0.904052 | 0.85465 | 0.885843 | 0.903788 | 0.856042 | 0.887391 | 0.927785 | 0.910443 | 0.925471 | 0.927685 | 0.908771 | 0.9252 | 0.913922 | 0.896929 | 0.911253 | 0.913885 | 0.89372 | 0.910868 | 0.90456 | 0.887217 | 0.902246 | 0.904459 | 0.885545 | 0.901975 | 0.599622 | 0.025981 | 0.278549 | 0.003523 |
03fe41cf253f42daddfa84bda3afec6a771e592f | BBeClH3N | [
"Be",
"B",
"N",
"Cl",
"H",
"H",
"H"
] | [
4,
5,
7,
17,
1,
1,
1
] | [
[
4.13817318,
1.98975319,
0.00037583
],
[
2.70497054,
-1.21990906,
0.00027342
],
[
0.12533112,
-1.6908966,
-0.00027501
],
[
-2.20973638,
0.6154656,
0.00005463
],
[
5.25668372,
4.24602462,
-0.00335837
],
[
3.84867699,
-3.1801803,... | 0 | 1 | 7 | 4 | 1 | [
[
0,
1
],
[
0,
4
],
[
1,
2
],
[
1,
5
],
[
2,
3
],
[
2,
6
]
] | [
[
0,
1
],
[
1,
2
],
[
2,
3
]
] | 0.13273 | 0.014981 | 0.022607 | 0.77837 | 0.779423 | 0.774849 | 0.778395 | 0.775161 | 0.774567 | 0.769829 | 0.770882 | 0.766307 | 0.769854 | 0.76662 | 0.766026 | 0.732703 | 0.775208 | 0.779198 | 0.769965 | 0.775117 | 0.775403 | 0.769595 | 1.039476 | 1.087389 | 0.770154 | 0.773857 | 0.768903 | 0.770065 | 0.770812 | 0.768814 | 0.770087 | 0.773789 | 0.768836 | 0.769997 | 0.770745 | 0.768747 | 0.776944 | 0.775624 | 0.778067 | 0.778878 | 0.774293 | 0.778024 | 0.776699 | 0.774214 | 0.776755 | 0.777566 | 0.772982 | 0.776713 | 0.775388 | 0.772902 | 0.77256 | 0.746216 | 0.755006 | 0.773785 | 0.747165 | 0.756837 | 0.768802 | 0.742457 | 0.751247 | 0.770027 | 0.743406 | 0.753078 | 0.760092 | 0.772724 | 0.784415 | 0.771215 | 0.772615 | 0.778936 | 0.770637 | 0.76558 | 0.741611 | 0.750306 | 0.765099 | 0.741895 | 0.751989 | 0.782692 | 0.783819 | 0.779491 | 0.782691 | 0.781298 | 0.779258 | 0.77497 | 0.776653 | 0.772041 | 0.774954 | 0.773034 | 0.771683 | 0.771713 | 0.77284 | 0.768512 | 0.771712 | 0.770319 | 0.768279 | 0.548336 | 0.017075 | 0.189879 | 0.004802 |
03ff9abb99d6fead800c1e2d7fadbb0e4f147aa3 | BeC2FHO | [
"F",
"O",
"C",
"C",
"Be",
"H"
] | [
9,
8,
6,
6,
4,
1
] | [
[
4.80194357,
0.00462034,
0.00003701
],
[
-0.47030344,
-0.01071825,
-0.00002585
],
[
-2.87623966,
-0.00093185,
0.00017238
],
[
-5.14214087,
0.00694415,
-0.00010719
],
[
2.18750828,
-0.00028023,
-0.00014142
],
[
-7.14454884,
0.01... | 0 | 1 | 6 | 5 | 1 | [
[
0,
4
],
[
1,
2
],
[
1,
4
],
[
2,
3
],
[
3,
5
]
] | [
[
0,
4
],
[
1,
2
],
[
1,
4
],
[
2,
3
]
] | 0.20813 | 0.015882 | 0.024763 | 1.049373 | 1.051034 | 1.040806 | 1.049447 | 1.045108 | 1.040237 | 1.043985 | 1.045646 | 1.035419 | 1.044059 | 1.03972 | 1.03485 | 1.02755 | 1.044293 | 1.047076 | 1.037489 | 1.044232 | 1.043812 | 1.036563 | 1.464044 | 1.3795 | 1.057425 | 1.054493 | 1.050268 | 1.057258 | 1.051816 | 1.050317 | 1.057372 | 1.05444 | 1.050215 | 1.057204 | 1.051763 | 1.050263 | 1.039883 | 1.045622 | 1.058759 | 1.058059 | 1.050671 | 1.058642 | 1.055353 | 1.050192 | 1.057916 | 1.057215 | 1.049827 | 1.057798 | 1.054509 | 1.049348 | 1.048767 | 1.019729 | 1.028594 | 1.048232 | 1.022385 | 1.028775 | 1.046365 | 1.017327 | 1.026192 | 1.04583 | 1.019983 | 1.026373 | 1.046642 | 1.046712 | 1.057567 | 1.040302 | 1.046422 | 1.050265 | 1.039219 | 1.043589 | 1.014549 | 1.024731 | 1.043072 | 1.015911 | 1.024772 | 1.05104 | 1.052835 | 1.044493 | 1.051071 | 1.050516 | 1.044078 | 1.042503 | 1.042896 | 1.034862 | 1.042418 | 1.038206 | 1.034058 | 1.044202 | 1.045996 | 1.037654 | 1.044232 | 1.043678 | 1.037239 | 0.771971 | 0.025735 | 0.241552 | 0.007383 |
03ffa507ef6f519fbf325d11f93265a359ca250d | CFH2NO | [
"N",
"C",
"O",
"F",
"H",
"H"
] | [
7,
6,
8,
9,
1,
1
] | [
[
1.73839994,
1.79685685,
0.00000161
],
[
0.19332565,
-0.22535408,
0.00002585
],
[
0.72007645,
-2.40800408,
-0.00000818
],
[
-2.25664779,
0.57646906,
-0.00000559
],
[
3.61173554,
1.50684122,
-0.00005603
],
[
1.04412452,
3.560067... | 0 | 1 | 6 | 4 | 1 | [
[
0,
1
],
[
0,
4
],
[
0,
5
],
[
1,
2
],
[
1,
3
]
] | [
[
0,
1
],
[
1,
2
],
[
1,
3
]
] | 0.240509 | 0.016279 | 0.026591 | 0.944132 | 0.955353 | 0.941504 | 0.943944 | 0.94745 | 0.941112 | 0.939508 | 0.950729 | 0.93688 | 0.939321 | 0.942826 | 0.936488 | 0.927329 | 0.944049 | 0.957053 | 0.942165 | 0.943843 | 0.950223 | 0.941481 | 1.476317 | 1.319867 | 0.944441 | 0.952563 | 0.943782 | 0.944271 | 0.946964 | 0.94382 | 0.944428 | 0.952549 | 0.943769 | 0.944257 | 0.946951 | 0.943807 | 0.939243 | 0.947998 | 0.950625 | 0.959279 | 0.947772 | 0.950441 | 0.954052 | 0.947455 | 0.949939 | 0.958593 | 0.947086 | 0.949755 | 0.953366 | 0.946769 | 0.946913 | 0.925401 | 0.931103 | 0.94854 | 0.926253 | 0.933087 | 0.944991 | 0.92348 | 0.929181 | 0.946619 | 0.924331 | 0.931165 | 0.942867 | 0.949742 | 0.968287 | 0.947879 | 0.949417 | 0.959102 | 0.947048 | 0.936764 | 0.917009 | 0.923033 | 0.936643 | 0.917219 | 0.924913 | 0.951368 | 0.961244 | 0.948723 | 0.951211 | 0.955944 | 0.948389 | 0.949443 | 0.960042 | 0.947288 | 0.949229 | 0.952419 | 0.946605 | 0.946151 | 0.956026 | 0.943506 | 0.945994 | 0.950726 | 0.943172 | 0.629645 | 0.024982 | 0.284843 | 0.003397 |
03ffb8bdebdc58ee0c4bc01ee627a9e436018b99 | CH3PSSi | [
"C",
"Si",
"P",
"S",
"H",
"H",
"H"
] | [
6,
14,
15,
16,
1,
1,
1
] | [
[
0.51611468,
2.81990001,
0.31960859
],
[
-2.77737618,
1.05372707,
-0.13634656
],
[
-0.57142754,
-2.46746234,
0.12538408
],
[
2.60954755,
0.16128406,
-0.22603402
],
[
1.01918401,
4.38602401,
-0.91829285
],
[
0.71342768,
3.424945... | 0 | 1 | 7 | 4 | 1 | [
[
0,
1
],
[
0,
3
],
[
0,
4
],
[
0,
5
],
[
1,
2
],
[
2,
3
],
[
3,
6
]
] | [
[
0,
1
],
[
0,
3
],
[
1,
2
],
[
2,
3
]
] | 0.081825 | 0.023478 | 0.030909 | 0.822689 | 0.809329 | 0.820891 | 0.822666 | 0.80315 | 0.820594 | 0.804704 | 0.791345 | 0.802907 | 0.804681 | 0.785165 | 0.802609 | 0.766869 | 0.841003 | 0.831767 | 0.838128 | 0.840913 | 0.82645 | 0.837518 | 1.254346 | 0.999809 | 0.829208 | 0.811502 | 0.826989 | 0.829136 | 0.807306 | 0.82697 | 0.8292 | 0.811494 | 0.826981 | 0.829128 | 0.807298 | 0.826962 | 0.817557 | 0.820874 | 0.829442 | 0.81283 | 0.826956 | 0.829448 | 0.810337 | 0.827088 | 0.827037 | 0.810424 | 0.824551 | 0.827042 | 0.807931 | 0.824683 | 0.829063 | 0.777226 | 0.810023 | 0.828811 | 0.77689 | 0.810313 | 0.818914 | 0.767076 | 0.799874 | 0.818661 | 0.76674 | 0.800163 | 0.822407 | 0.832504 | 0.826712 | 0.831575 | 0.83237 | 0.818286 | 0.830648 | 0.816667 | 0.768594 | 0.80063 | 0.816371 | 0.767927 | 0.800768 | 0.854598 | 0.839706 | 0.853704 | 0.854395 | 0.837151 | 0.853538 | 0.831221 | 0.814874 | 0.82946 | 0.831188 | 0.810734 | 0.829256 | 0.821096 | 0.806203 | 0.820202 | 0.820893 | 0.803649 | 0.820035 | 0.543806 | 0.025327 | 0.250295 | 0.002979 |
040099e9eed747d0344783222d4bec179673f258 | AlClFH3Si | [
"F",
"Al",
"Si",
"Cl",
"H",
"H",
"H"
] | [
9,
13,
14,
17,
1,
1,
1
] | [
[
3.93900885,
2.18426067,
0.00013013
],
[
3.18256122,
-0.84843947,
-0.00012376
],
[
-1.33642247,
-1.94043542,
0.00010285
],
[
-3.56524609,
1.29993052,
-0.00006149
],
[
5.43226319,
-2.79545063,
-0.00044872
],
[
-2.04309405,
-3.45... | 0 | 1 | 7 | 4 | 1 | [
[
0,
1
],
[
1,
2
],
[
1,
4
],
[
2,
3
],
[
2,
5
],
[
2,
6
]
] | [
[
0,
1
],
[
1,
2
],
[
2,
3
]
] | 0.146325 | 0.008052 | 0.013737 | 0.806031 | 0.798454 | 0.804156 | 0.805856 | 0.791467 | 0.803371 | 0.795576 | 0.787999 | 0.793701 | 0.795401 | 0.781012 | 0.792916 | 0.769049 | 0.82722 | 0.816527 | 0.823006 | 0.826964 | 0.810792 | 0.821681 | 1.220663 | 0.978583 | 0.81085 | 0.800844 | 0.810105 | 0.810721 | 0.796406 | 0.809755 | 0.810782 | 0.800776 | 0.810037 | 0.810653 | 0.796339 | 0.809688 | 0.815125 | 0.815458 | 0.818617 | 0.809041 | 0.816222 | 0.81849 | 0.805972 | 0.81606 | 0.817085 | 0.807509 | 0.814689 | 0.816957 | 0.804439 | 0.814527 | 0.816585 | 0.780793 | 0.800972 | 0.816449 | 0.780492 | 0.801118 | 0.810653 | 0.77486 | 0.79504 | 0.810517 | 0.774559 | 0.795186 | 0.816239 | 0.812227 | 0.813431 | 0.812822 | 0.811951 | 0.804886 | 0.811231 | 0.816312 | 0.782434 | 0.803063 | 0.816133 | 0.781586 | 0.80309 | 0.839225 | 0.828962 | 0.837857 | 0.838978 | 0.826056 | 0.837591 | 0.821852 | 0.811417 | 0.819821 | 0.821656 | 0.806903 | 0.819264 | 0.818966 | 0.808703 | 0.817598 | 0.818719 | 0.805797 | 0.817332 | 0.642626 | 0.011233 | 0.163881 | -0.001502 |
040118c76da3bf15c4ef62503320b1bfcfa0486d | AlCClH4Si | [
"Al",
"C",
"Si",
"Cl",
"H",
"H",
"H",
"H"
] | [
13,
6,
14,
17,
1,
1,
1,
1
] | [
[
3.92893087,
0.95151968,
0.02052474
],
[
2.14161912,
-1.69527399,
1.23640031
],
[
-0.33006272,
-0.92383393,
-0.87375452
],
[
-3.74029978,
0.61983148,
0.34932588
],
[
5.92637084,
3.0473051,
-0.56023127
],
[
2.27692411,
-3.178419... | 0 | 1 | 8 | 4 | 1 | [
[
0,
1
],
[
0,
2
],
[
0,
4
],
[
1,
2
],
[
1,
5
],
[
2,
3
],
[
2,
6
],
[
2,
7
]
] | [
[
0,
1
],
[
0,
2
],
[
1,
2
],
[
2,
3
]
] | 0.120707 | 0.014642 | 0.019137 | 0.927505 | 0.920405 | 0.925976 | 0.927417 | 0.915411 | 0.925225 | 0.913167 | 0.906066 | 0.911638 | 0.913078 | 0.901073 | 0.910886 | 0.878013 | 0.957721 | 0.952136 | 0.954007 | 0.957531 | 0.946947 | 0.952739 | 1.427738 | 1.126552 | 0.93448 | 0.929746 | 0.934988 | 0.934374 | 0.926105 | 0.934466 | 0.934418 | 0.929684 | 0.934927 | 0.934313 | 0.926044 | 0.934404 | 0.941907 | 0.942344 | 0.947521 | 0.939863 | 0.945443 | 0.947479 | 0.937683 | 0.945273 | 0.94544 | 0.937782 | 0.943361 | 0.945398 | 0.935602 | 0.943191 | 0.942316 | 0.905253 | 0.924318 | 0.942247 | 0.904753 | 0.924376 | 0.934145 | 0.897082 | 0.916148 | 0.934077 | 0.896583 | 0.916206 | 0.938597 | 0.938419 | 0.942801 | 0.939541 | 0.938253 | 0.935627 | 0.938099 | 0.936125 | 0.901357 | 0.921063 | 0.936034 | 0.900658 | 0.92101 | 0.964183 | 0.95447 | 0.962788 | 0.964006 | 0.952513 | 0.962432 | 0.941167 | 0.932641 | 0.939444 | 0.941093 | 0.929504 | 0.938977 | 0.936947 | 0.927234 | 0.935552 | 0.93677 | 0.925277 | 0.935196 | 0.705733 | 0.017945 | 0.214019 | 0.0009 |
04040d76dd323df43ecd9d4507f98a94711cbfdf | CF3Li | [
"Li",
"C",
"F",
"F",
"F"
] | [
3,
6,
9,
9,
9
] | [
[
0.57248873,
0.1540315,
4.2099958
],
[
0.05577972,
0.01466546,
0.48195558
],
[
-1.6574708,
-1.79010519,
-0.36004117
],
[
-0.82115426,
2.24293211,
-0.60336911
],
[
2.23197594,
-0.51897306,
-0.89573607
]
] | 0 | 1 | 5 | 5 | 1 | [
[
0,
1
],
[
1,
2
],
[
1,
3
],
[
1,
4
]
] | [
[
0,
1
],
[
1,
2
],
[
1,
3
],
[
1,
4
]
] | 0.150214 | 0.018253 | 0.0315 | 0.642217 | 0.652543 | 0.639601 | 0.642172 | 0.647707 | 0.641037 | 0.638525 | 0.648852 | 0.63591 | 0.638481 | 0.644016 | 0.637345 | 0.656753 | 0.647969 | 0.655066 | 0.647093 | 0.647925 | null | null | 0.880993 | 0.76743 | 0.655437 | 0.661909 | 0.653925 | 0.655429 | 0.659745 | 0.655555 | 0.655433 | 0.661906 | 0.653922 | 0.655426 | 0.659742 | 0.655552 | 0.639849 | 0.652085 | 0.654272 | 0.660493 | 0.651761 | 0.65422 | 0.659181 | 0.653323 | 0.653763 | 0.659984 | 0.651252 | 0.653711 | 0.658672 | 0.652813 | 0.645707 | 0.627798 | 0.635503 | 0.645727 | 0.632771 | 0.637916 | 0.643998 | 0.626089 | 0.633794 | 0.644018 | 0.631062 | 0.636207 | 0.652682 | 0.65578 | 0.671847 | 0.654955 | 0.655574 | 0.666212 | 0.655536 | 0.646731 | 0.626325 | 0.636704 | 0.646735 | 0.631202 | 0.639236 | 0.657749 | 0.665996 | 0.655145 | 0.657747 | 0.664864 | 0.656772 | 0.652979 | 0.660078 | 0.650363 | 0.652849 | 0.656446 | 0.65155 | 0.652708 | 0.660955 | 0.650104 | 0.652706 | 0.659823 | 0.651731 | 0.42575 | 0.020506 | 0.204715 | 0.001711 |
Subsets and Splits
AlBCH2Mg Energy Calculations
Filters and scales specific energy calculation values for a particular chemical compound, providing useful numerical data for molecular energy analysis.
SQL Console for microsoft/msr-acc-tae25
Provides meaningful energy comparison data between two computational chemistry methods (w1-f12 and b3lyp-d3/def2-qzvp) for the specific molecule AlBCH2Mg, showing both Hartree and kcal units for analysis.