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{
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"results": [
{
"id": "mp-1214223",
"created_at": "2022-09-04T14:48:09.063339Z",
"structure_string": "C8 S8 N4 Cl12\n1.0\n6.089907 0.000000 0.000000\n0.000000 10.431634 0.000000\n0.000000 0.000000 11.763936\nC S N Cl\n8 8 4 12\ndirect\n0.296981 0.493471 0.174652 C\n0.203019 0.506529 0.674652 C\n0.703019 0.993471 0.325348 C\n0.796981 0.006529 0.825348 C\n0.162509 0.577871 0.110287 C\n0.337491 0.422129 0.610287 C\n0.837491 0.077871 0.389713 C\n0.662509 0.922129 0.889713 C\n0.040729 0.875495 0.435233 S\n0.459271 0.124505 0.935233 S\n0.959271 0.375495 0.064767 S\n0.540729 0.624505 0.564767 S\n0.220854 0.336831 0.169592 S\n0.279146 0.663169 0.669592 S\n0.779146 0.836831 0.330408 S\n0.720854 0.163169 0.830408 S\n0.006268 0.028633 0.444353 N\n0.493732 0.971367 0.944353 N\n0.993732 0.528633 0.055647 N\n0.506268 0.471367 0.555647 N\n0.283339 0.261367 0.601201 Cl\n0.216661 0.738633 0.101201 Cl\n0.716661 0.761367 0.898799 Cl\n0.783339 0.238633 0.398799 Cl\n0.038257 0.101903 0.098742 Cl\n0.461743 0.898097 0.598742 Cl\n0.961743 0.601903 0.401258 Cl\n0.538257 0.398097 0.901258 Cl\n0.477103 0.037870 0.252543 Cl\n0.022897 0.962130 0.752543 Cl\n0.522897 0.537870 0.247457 Cl\n0.977103 0.462130 0.747457 Cl\n",
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"formula_full": "C8 S8 N4 Cl12",
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"spacegroup": 19
},
{
"id": "mp-1235161",
"created_at": "2022-09-04T14:48:09.125367Z",
"structure_string": "Li1 Cu6 O1 F11\n1.0\n2.602640 0.089149 -4.739328\n-0.029877 4.853815 -0.106206\n7.058830 -0.160609 4.759877\nLi Cu O F\n1 6 1 11\ndirect\n0.004146 0.000564 0.497564 Li\n0.003093 0.999805 0.003094 Cu\n0.503754 0.519481 0.023776 Cu\n0.390724 0.984491 0.310721 Cu\n0.851232 0.495723 0.319242 Cu\n0.145761 0.512692 0.682988 Cu\n0.627402 0.000910 0.691449 Cu\n0.565622 0.681436 0.231744 O\n0.289429 0.195711 0.084771 F\n0.069195 0.802044 0.283362 F\n0.805084 0.291033 0.077081 F\n0.164510 0.292019 0.409751 F\n0.681458 0.174896 0.404694 F\n0.323784 0.820856 0.604542 F\n0.842340 0.704019 0.589294 F\n0.447147 0.324404 0.778085 F\n0.200297 0.707293 0.926805 F\n0.946312 0.197433 0.717818 F\n0.713708 0.809077 0.917906 F\n",
"nsites": 19,
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"elements": [
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"chemical_system": "Cu-F-Li-O",
"density": 4.5786459672473745,
"density_atomic": 0.08543587001508325,
"volume": 222.38902695841512,
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"formula_full": "Li1 Cu6 O1 F11",
"formula_reduced": "LiCu6OF11",
"formula_anonymous": "ABC6D11",
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"spacegroup": 1
},
{
"id": "mp-7444",
"created_at": "2022-09-04T14:48:10.177358Z",
"structure_string": "Rb8 Sb8\n1.0\n7.363120 0.000000 0.000000\n0.000000 7.509677 0.000000\n0.000000 0.000000 13.037229\nRb Sb\n8 8\ndirect\n0.831523 0.351441 0.708847 Rb\n0.331523 0.148559 0.291153 Rb\n0.168477 0.851441 0.791153 Rb\n0.668477 0.648559 0.208847 Rb\n0.096433 0.600377 0.419110 Rb\n0.596433 0.899623 0.580890 Rb\n0.903567 0.100377 0.080890 Rb\n0.403567 0.399623 0.919110 Rb\n0.591446 0.444496 0.464795 Sb\n0.091446 0.055504 0.535205 Sb\n0.408554 0.944496 0.035205 Sb\n0.908554 0.555504 0.964795 Sb\n0.330064 0.326384 0.618111 Sb\n0.830064 0.173616 0.381889 Sb\n0.669936 0.826384 0.881889 Sb\n0.169936 0.673616 0.118111 Sb\n",
"nsites": 16,
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"elements": [
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"chemical_system": "Rb-Sb",
"density": 3.8187275159288574,
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"volume": 720.8890524923899,
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"formula_full": "Rb8 Sb8",
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"energy": -49.11829671,
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"updated_at": "2021-11-28T01:38:33.128000Z",
"spacegroup": 19
},
{
"id": "mp-1189633",
"created_at": "2022-09-04T14:48:10.191046Z",
"structure_string": "Sb8 S12\n1.0\n3.877402 0.000000 0.000000\n0.000000 11.214265 0.000000\n0.000000 0.000000 12.201114\nSb S\n8 12\ndirect\n0.500000 0.174301 0.285223 Sb\n0.000000 0.674301 0.714777 Sb\n0.000000 0.466334 0.395577 Sb\n0.500000 0.966334 0.604423 Sb\n0.000000 0.830639 0.219325 Sb\n0.500000 0.330639 0.780675 Sb\n0.500000 0.532307 0.114879 Sb\n0.000000 0.032307 0.885121 Sb\n0.000000 0.055835 0.372113 S\n0.500000 0.555835 0.627887 S\n0.500000 0.309834 0.452532 S\n0.000000 0.809834 0.547468 S\n0.000000 0.372671 0.210419 S\n0.500000 0.872671 0.789581 S\n0.500000 0.940827 0.126013 S\n0.000000 0.440827 0.873987 S\n0.000000 0.685352 0.056748 S\n0.500000 0.185352 0.943252 S\n0.500000 0.622940 0.300716 S\n0.000000 0.122940 0.699284 S\n",
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"density": 4.253169420951939,
"density_atomic": 0.03769804827274574,
"volume": 530.531444368149,
"volume_molar": 15.974675177955513,
"formula_full": "Sb8 S12",
"formula_reduced": "Sb2S3",
"formula_anonymous": "A2B3",
"energy": -93.67936863,
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"total_magnetization": 9.76e-05,
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"updated_at": "2021-11-28T01:38:24.402000Z",
"spacegroup": 31
},
{
"id": "mp-1216694",
"created_at": "2022-09-04T14:48:10.219390Z",
"structure_string": "Tm4 Al4 Fe4\n1.0\n-2.594060 -4.583606 0.000000\n-2.672053 4.628632 0.000000\n0.000000 0.000000 -8.607495\nTm Al Fe\n4 4 4\ndirect\n0.666784 0.333397 0.553611 Tm\n0.337741 0.668870 0.426053 Tm\n0.337741 0.668870 0.073947 Tm\n0.666784 0.333397 0.946389 Tm\n0.989191 0.994613 0.484717 Al\n0.989191 0.994613 0.015283 Al\n0.175130 0.340274 0.750000 Al\n0.175083 0.834849 0.750000 Al\n0.666730 0.833394 0.750000 Fe\n0.824455 0.644515 0.250000 Fe\n0.824445 0.179865 0.250000 Fe\n0.346725 0.173343 0.250000 Fe\n",
"nsites": 12,
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"elements": [
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"Al",
"Fe"
],
"chemical_system": "Al-Fe-Tm",
"density": 8.009887968376644,
"density_atomic": 0.057479181845025866,
"volume": 208.77123881745814,
"volume_molar": 10.477081556652575,
"formula_full": "Tm4 Al4 Fe4",
"formula_reduced": "TmAlFe",
"formula_anonymous": "ABC",
"energy": -70.76161041,
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},
{
"id": "mp-1094269",
"created_at": "2022-09-04T14:48:10.300643Z",
"structure_string": "Zr6 Sn6\n1.0\n5.319826 0.000000 0.000000\n0.000000 5.481775 0.000000\n0.000000 0.000000 9.601624\nZr Sn\n6 6\ndirect\n0.000000 0.947502 0.920148 Zr\n0.000000 0.008994 0.588910 Zr\n0.500000 0.374212 0.904997 Zr\n0.000000 0.508994 0.411090 Zr\n0.000000 0.447502 0.079852 Zr\n0.500000 0.874212 0.095003 Zr\n0.000000 0.982925 0.247661 Sn\n0.500000 0.318056 0.562012 Sn\n0.500000 0.368371 0.224038 Sn\n0.000000 0.482925 0.752339 Sn\n0.500000 0.868371 0.775962 Sn\n0.500000 0.818056 0.437988 Sn\n",
"nsites": 12,
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"elements": [
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],
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"density": 7.469986208507498,
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"volume": 280.0034152758539,
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"formula_full": "Zr6 Sn6",
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"spacegroup": 26
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{
"id": "mp-556943",
"created_at": "2022-09-04T14:48:10.307348Z",
"structure_string": "Cs3 Co3 F9\n1.0\n7.802035 -3.140437 0.000000\n7.802035 3.140437 0.000000\n6.537961 0.000000 5.290477\nCs Co F\n3 3 9\ndirect\n0.213957 0.213957 0.213957 Cs\n0.786043 0.786043 0.786043 Cs\n0.000000 0.000000 0.000000 Cs\n0.378242 0.378242 0.378242 Co\n0.621758 0.621758 0.621758 Co\n0.500000 0.500000 0.500000 Co\n0.702891 0.273300 0.702891 F\n0.297109 0.726700 0.297109 F\n0.500000 0.000000 0.500000 F\n0.273300 0.702891 0.702891 F\n0.297109 0.297109 0.726700 F\n0.000000 0.500000 0.500000 F\n0.702891 0.702891 0.273300 F\n0.726700 0.297109 0.297109 F\n0.500000 0.500000 0.000000 F\n",
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"formula_full": "Cs3 Co3 F9",
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{
"id": "mp-1094553",
"created_at": "2022-09-04T14:48:10.902476Z",
"structure_string": "Mg4 Sb2\n1.0\n1.828184 5.873492 0.000000\n-1.828184 5.873492 0.000000\n0.000000 3.027267 6.870753\nMg Sb\n4 2\ndirect\n0.134509 0.134509 0.962648 Mg\n0.551557 0.551557 0.676899 Mg\n0.448443 0.448443 0.323101 Mg\n0.865491 0.865491 0.037352 Mg\n0.823087 0.823087 0.679319 Sb\n0.176913 0.176913 0.320681 Sb\n",
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{
"id": "mp-32385",
"created_at": "2022-09-04T14:48:11.001224Z",
"structure_string": "Ni7 P6 O24\n1.0\n8.720137 -0.237886 -1.407516\n2.853780 8.243381 1.407516\n0.060564 -0.087560 6.530855\nNi P O\n7 6 24\ndirect\n0.644235 0.970760 0.190135 Ni\n0.622151 0.613540 0.003391 Ni\n0.364417 0.020658 0.816427 Ni\n0.386460 0.377849 0.003391 Ni\n0.004333 0.995667 0.003358 Ni\n0.979342 0.635583 0.816427 Ni\n0.029241 0.355765 0.190135 Ni\n0.109293 0.284271 0.728743 P\n0.292887 0.100674 0.277845 P\n0.306973 0.693027 0.017780 P\n0.701612 0.298387 0.988944 P\n0.715728 0.890706 0.728743 P\n0.899326 0.707113 0.277845 P\n0.355613 0.016688 0.508423 O\n0.897815 0.881366 0.791004 O\n0.025320 0.346953 0.498147 O\n0.715542 0.720217 0.231874 O\n0.790140 0.394460 0.123202 O\n0.728732 0.706968 0.774698 O\n0.890000 0.889184 0.215533 O\n0.118633 0.102186 0.791004 O\n0.020182 0.392456 0.865438 O\n0.110816 0.110000 0.215533 O\n0.983312 0.644387 0.508423 O\n0.293032 0.271268 0.774698 O\n0.218431 0.596973 0.883494 O\n0.279782 0.284458 0.231874 O\n0.607544 0.979818 0.865438 O\n0.194989 0.805011 0.120229 O\n0.403026 0.781569 0.883494 O\n0.445961 0.554039 0.168778 O\n0.988362 0.598908 0.141118 O\n0.653047 0.974680 0.498147 O\n0.562605 0.437395 0.837987 O\n0.605541 0.209859 0.123202 O\n0.813623 0.186377 0.886526 O\n0.401093 0.011638 0.141118 O\n",
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{
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"elements": [
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"density": 1.9078008429518534,
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"volume": 459.11741993791094,
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"formula_full": "Sr2 H32 O20",
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"updated_at": "2021-11-28T01:38:28.799000Z",
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},
{
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"structure_string": "Nb1 Ge1 Ru2\n1.0\n0.000000 3.113675 3.113675\n3.113675 0.000000 3.113675\n3.113675 3.113675 0.000000\nNb Ge Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Ge\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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"elements": [
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],
"chemical_system": "Ge-Nb-Ru",
"density": 10.112925445893472,
"density_atomic": 0.06625370300809348,
"volume": 60.373983919228856,
"volume_molar": 9.089515735089314,
"formula_full": "Nb1 Ge1 Ru2",
"formula_reduced": "NbGeRu2",
"formula_anonymous": "ABC2",
"energy": -34.34487544,
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"energy_above_hull": null,
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"energy_uncorrected": -34.34487544,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:38:32.375000Z",
"spacegroup": 225
},
{
"id": "mp-1185795",
"created_at": "2022-09-04T14:48:09.104635Z",
"structure_string": "Mg3 Ru1\n1.0\n-2.032537 2.032537 4.248025\n2.032537 -2.032537 4.248025\n2.032537 2.032537 -4.248025\nMg Ru\n3 1\ndirect\n0.500000 0.500000 0.000000 Mg\n0.749999 0.249999 0.500000 Mg\n0.249999 0.749999 0.500000 Mg\n0.000000 0.000000 0.000000 Ru\n",
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"elements": [
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"chemical_system": "Mg-Ru",
"density": 4.1156357341538135,
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"formula_full": "Mg3 Ru1",
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"updated_at": "2021-11-28T01:38:26.121000Z",
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}
]
}