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{
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"results": [
{
"id": "mp-1192262",
"created_at": "2022-09-04T14:44:49.589128Z",
"structure_string": "Ho6 Fe2 B14\n1.0\n1.701386 -7.801650 0.000000\n1.701386 7.801650 0.000000\n0.000000 0.000000 9.251198\nHo Fe B\n6 2 14\ndirect\n0.895086 0.104914 0.439888 Ho\n0.104914 0.895086 0.560112 Ho\n0.895086 0.104914 0.060112 Ho\n0.104914 0.895086 0.939888 Ho\n0.243249 0.756751 0.250000 Ho\n0.756751 0.243249 0.750000 Ho\n0.054172 0.945828 0.250000 Fe\n0.945828 0.054172 0.750000 Fe\n0.727526 0.272474 0.466945 B\n0.272474 0.727526 0.533055 B\n0.727526 0.272474 0.033055 B\n0.272474 0.727526 0.966945 B\n0.629938 0.370062 0.153060 B\n0.370062 0.629938 0.846940 B\n0.629938 0.370062 0.346940 B\n0.370062 0.629938 0.653060 B\n0.521480 0.478520 0.098474 B\n0.478520 0.521480 0.901526 B\n0.521480 0.478520 0.401526 B\n0.478520 0.521480 0.598474 B\n0.459155 0.540845 0.250000 B\n0.540845 0.459155 0.750000 B\n",
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},
{
"id": "mp-1180071",
"created_at": "2022-09-04T14:44:49.655599Z",
"structure_string": "Pb20 S2 Cl8 O24\n1.0\n9.066729 0.000000 0.000000\n2.355778 10.584605 0.000000\n1.226504 5.177118 12.020298\nPb S Cl O\n20 2 8 24\ndirect\n0.997794 0.654852 0.025900 Pb\n0.002206 0.345148 0.974100 Pb\n0.454128 0.416794 0.647744 Pb\n0.545872 0.583206 0.352256 Pb\n0.349646 0.830936 0.942947 Pb\n0.650354 0.169064 0.057053 Pb\n0.649866 0.496655 0.093436 Pb\n0.350134 0.503345 0.906564 Pb\n0.821161 0.568844 0.560165 Pb\n0.178839 0.431156 0.439835 Pb\n0.283917 0.327518 0.204842 Pb\n0.716083 0.672482 0.795158 Pb\n0.150014 0.759777 0.467655 Pb\n0.849986 0.240223 0.532345 Pb\n0.142890 0.227511 0.746028 Pb\n0.857110 0.772489 0.253972 Pb\n0.554229 0.933434 0.385025 Pb\n0.445771 0.066566 0.614975 Pb\n0.880009 0.122828 0.287589 Pb\n0.119991 0.877172 0.712411 Pb\n0.772270 0.016831 0.807984 S\n0.227730 0.983169 0.192016 S\n0.804712 0.904354 0.523003 Cl\n0.195288 0.095646 0.476997 Cl\n0.279665 0.611744 0.175711 Cl\n0.720335 0.388256 0.824289 Cl\n0.577218 0.266821 0.354778 Cl\n0.422782 0.733179 0.645222 Cl\n0.061193 0.592849 0.700750 Cl\n0.938807 0.407151 0.299250 Cl\n0.914623 0.065696 0.748637 O\n0.085377 0.934304 0.251363 O\n0.753198 0.030747 0.914956 O\n0.246802 0.969253 0.085044 O\n0.642644 0.101298 0.731191 O\n0.357356 0.898702 0.268809 O\n0.793031 0.867814 0.826738 O\n0.206969 0.132186 0.173262 O\n0.480380 0.357782 0.073712 O\n0.519620 0.642218 0.926288 O\n0.332244 0.276618 0.613895 O\n0.667756 0.723382 0.386105 O\n0.728346 0.001753 0.244669 O\n0.271654 0.998247 0.755331 O\n0.664604 0.428481 0.522195 O\n0.335396 0.571519 0.477805 O\n0.848572 0.552687 0.959502 O\n0.151428 0.447313 0.040498 O\n0.817336 0.272869 0.105249 O\n0.182664 0.727131 0.894751 O\n0.002082 0.645963 0.418305 O\n0.997918 0.354037 0.581695 O\n0.335138 0.349776 0.820019 O\n0.664862 0.650224 0.179981 O\n",
"nsites": 54,
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"elements": [
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"O"
],
"chemical_system": "Cl-O-Pb-S",
"density": 7.018577105418866,
"density_atomic": 0.04681157297717507,
"volume": 1153.5608945747229,
"volume_molar": 12.864640893260187,
"formula_full": "Pb20 S2 Cl8 O24",
"formula_reduced": "Pb10S(ClO3)4",
"formula_anonymous": "AB4C10D12",
"energy": -299.84500018,
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"updated_at": "2021-11-28T01:36:44.071000Z",
"spacegroup": 2
},
{
"id": "mp-1206102",
"created_at": "2022-09-04T14:44:49.681126Z",
"structure_string": "Pr2 Cu3 Ge3\n1.0\n0.000000 4.298203 0.000000\n4.225740 0.000000 0.000000\n0.000000 -2.149101 -8.598664\nPr Cu Ge\n2 3 3\ndirect\n0.153076 0.500000 0.306152 Pr\n0.365713 0.000000 0.731425 Pr\n0.788364 0.500000 0.576728 Cu\n0.004180 0.000000 0.008360 Cu\n0.583218 0.000000 0.166437 Cu\n0.927396 0.500000 0.854793 Ge\n0.514281 0.500000 0.028562 Ge\n0.723972 0.000000 0.447943 Ge\n",
"nsites": 8,
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"elements": [
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"Cu",
"Ge"
],
"chemical_system": "Cu-Ge-Pr",
"density": 7.340276338576096,
"density_atomic": 0.05122350744848179,
"volume": 156.1782938828628,
"volume_molar": 11.756595867740584,
"formula_full": "Pr2 Cu3 Ge3",
"formula_reduced": "Pr2(CuGe)3",
"formula_anonymous": "A2B3C3",
"energy": -39.56742259,
"energy_per_atom": -4.94592782375,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:40.471000Z",
"spacegroup": 38
},
{
"id": "mp-27640",
"created_at": "2022-09-04T14:44:48.975519Z",
"structure_string": "Cd4 I8 O24\n1.0\n5.704017 0.000000 0.000000\n0.000000 5.924782 0.000000\n0.000000 0.000000 17.689443\nCd I O\n4 8 24\ndirect\n0.708916 0.171705 0.094092 Cd\n0.208916 0.328295 0.905908 Cd\n0.291084 0.671705 0.405908 Cd\n0.791084 0.828295 0.594092 Cd\n0.244614 0.784770 0.708289 I\n0.744614 0.715230 0.291711 I\n0.755386 0.284770 0.791711 I\n0.255386 0.215230 0.208289 I\n0.031386 0.637117 0.077323 I\n0.531386 0.862883 0.922677 I\n0.968614 0.137117 0.422677 I\n0.468614 0.362883 0.577323 I\n0.545711 0.605538 0.516048 O\n0.045711 0.894462 0.483952 O\n0.454289 0.105538 0.983952 O\n0.954289 0.394462 0.016048 O\n0.609586 0.494009 0.661477 O\n0.109586 0.005991 0.338523 O\n0.390414 0.994009 0.838523 O\n0.890414 0.505991 0.161477 O\n0.717258 0.183339 0.545909 O\n0.217258 0.316661 0.454091 O\n0.282742 0.683339 0.954091 O\n0.782742 0.816661 0.045909 O\n0.046220 0.019579 0.162862 O\n0.546220 0.480421 0.837138 O\n0.953780 0.519579 0.337138 O\n0.453780 0.980421 0.662862 O\n0.361737 0.373568 0.124318 O\n0.861737 0.126432 0.875682 O\n0.638263 0.873568 0.375682 O\n0.138263 0.626432 0.624318 O\n0.516836 0.033241 0.207481 O\n0.016836 0.466759 0.792519 O\n0.483164 0.533241 0.292519 O\n0.983164 0.966759 0.707481 O\n",
"nsites": 36,
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"elements": [
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"I",
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],
"chemical_system": "Cd-I-O",
"density": 5.1355509054477135,
"density_atomic": 0.06021922418211215,
"volume": 597.8157388931231,
"volume_molar": 10.000362578216095,
"formula_full": "Cd4 I8 O24",
"formula_reduced": "Cd(IO3)2",
"formula_anonymous": "AB2C6",
"energy": -171.61312159,
"energy_per_atom": -4.7670311552777775,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:47.232000Z",
"spacegroup": 19
},
{
"id": "mp-2461",
"created_at": "2022-09-04T14:44:49.589006Z",
"structure_string": "Ca1 Ga4\n1.0\n3.091929 3.107029 0.000000\n-3.091929 3.107029 0.000000\n0.000000 3.004955 5.397958\nCa Ga\n1 4\ndirect\n0.000000 0.000000 0.000000 Ca\n0.597954 0.597954 0.770056 Ga\n0.402046 0.402046 0.229944 Ga\n0.764974 0.235026 0.500000 Ga\n0.235026 0.764974 0.500000 Ga\n",
"nsites": 5,
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"elements": [
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],
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"density": 5.106985438963396,
"density_atomic": 0.04820983977072487,
"volume": 103.71326732838924,
"volume_molar": 12.491517890621385,
"formula_full": "Ca1 Ga4",
"formula_reduced": "CaGa4",
"formula_anonymous": "AB4",
"energy": -15.93770167,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:45.257000Z",
"spacegroup": 12
},
{
"id": "mp-1179651",
"created_at": "2022-09-04T14:44:49.727895Z",
"structure_string": "Si10 O16\n1.0\n7.740410 0.014275 0.057535\n-3.888300 5.494447 -0.782049\n-0.184127 -1.583417 12.005696\nSi O\n10 16\ndirect\n0.706960 0.439673 0.610465 Si\n0.472472 0.225005 0.941272 Si\n0.788990 0.161761 0.413602 Si\n0.119076 0.285475 0.849952 Si\n0.480679 0.841744 0.282415 Si\n0.247420 0.769715 0.054669 Si\n0.631506 0.841346 0.589314 Si\n0.263801 0.563967 0.393461 Si\n0.834901 0.712580 0.143510 Si\n0.651513 0.162995 0.722250 Si\n0.863851 0.444726 0.710252 O\n0.640924 0.478808 0.040401 O\n0.491102 0.188978 0.638174 O\n0.188845 0.531484 0.953375 O\n0.382039 0.629309 0.522211 O\n0.441566 0.851412 0.151936 O\n0.295708 0.813661 0.365818 O\n0.414334 0.561877 0.294341 O\n0.599525 0.152958 0.852237 O\n0.759710 0.377451 0.482681 O\n0.709183 0.686925 0.634225 O\n0.325887 0.001392 0.000428 O\n0.018652 0.313452 0.367177 O\n0.314657 0.256451 0.869213 O\n0.783489 0.000162 0.500869 O\n0.041531 0.706704 0.115753 O\n",
"nsites": 26,
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"density": 1.7754862309071726,
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"formula_full": "Si10 O16",
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"spacegroup": 1
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{
"id": "mp-1216652",
"created_at": "2022-09-04T14:44:49.763128Z",
"structure_string": "Ti1 Zn1 Hg2\n1.0\n0.000000 4.419642 0.000000\n0.000000 0.000000 3.874915\n4.419642 0.000000 0.000000\nTi Zn Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n",
"nsites": 4,
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"density": 11.286543760914626,
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"volume": 75.6896268816258,
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"formula_full": "Ti1 Zn1 Hg2",
"formula_reduced": "TiZnHg2",
"formula_anonymous": "ABC2",
"energy": -9.61532585,
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"updated_at": "2021-11-28T01:36:45.082000Z",
"spacegroup": 123
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{
"id": "mp-13949",
"created_at": "2022-09-04T14:44:54.486850Z",
"structure_string": "Cd1 Ga2 Te4\n1.0\n-3.136346 3.136346 6.007112\n3.136346 -3.136346 6.007112\n3.136346 3.136346 -6.007112\nCd Ga Te\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Cd\n0.250000 0.750000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.608819 0.136854 0.021858 Te\n0.413038 0.391181 0.528034 Te\n0.863146 0.885004 0.471966 Te\n0.114996 0.586962 0.978142 Te\n",
"nsites": 7,
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"elements": [
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"Ga",
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],
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"density": 5.355214397260852,
"density_atomic": 0.029615862416481304,
"volume": 236.35982304214386,
"volume_molar": 20.334173205264026,
"formula_full": "Cd1 Ga2 Te4",
"formula_reduced": "Cd(GaTe2)2",
"formula_anonymous": "AB2C4",
"energy": -23.90249512,
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"updated_at": "2021-11-28T01:36:44.053000Z",
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},
{
"id": "mp-1049297",
"created_at": "2022-09-04T14:44:48.881330Z",
"structure_string": "Ca6 Sn12 O24\n1.0\n-6.592840 0.000000 0.000000\n3.224389 6.232636 0.000000\n-0.082530 -1.323594 -16.726783\nCa Sn O\n6 12 24\ndirect\n0.145331 0.302445 0.963180 Ca\n0.479575 0.970742 0.628615 Ca\n0.829476 0.659579 0.665560 Ca\n0.841484 0.667712 0.291909 Ca\n0.476224 0.982371 0.003374 Ca\n0.499467 0.026199 0.371860 Ca\n0.638988 0.288975 0.840812 Sn\n0.159868 0.825947 0.832112 Sn\n0.982265 0.976722 0.506894 Sn\n0.662263 0.826682 0.834390 Sn\n0.504204 0.511960 0.497763 Sn\n0.175114 0.340863 0.333255 Sn\n0.187532 0.367013 0.703779 Sn\n0.320089 0.652995 0.172643 Sn\n0.004034 0.508559 0.494670 Sn\n0.815801 0.122557 0.161249 Sn\n0.318282 0.147273 0.175529 Sn\n0.840534 0.660499 0.034908 Sn\n0.344911 0.699269 0.896565 O\n0.483893 0.976127 0.767044 O\n0.781542 0.121111 0.905543 O\n0.325435 0.119767 0.905204 O\n0.689485 0.374639 0.558751 O\n0.052417 0.571154 0.742954 O\n0.827213 0.659059 0.433372 O\n0.519977 0.575446 0.743889 O\n0.870818 0.738986 0.904972 O\n0.128978 0.802163 0.567316 O\n0.666111 0.799947 0.570506 O\n0.961838 0.931000 0.767286 O\n0.068365 0.039835 0.273607 O\n0.358415 0.252692 0.416023 O\n0.887253 0.254685 0.406896 O\n0.168373 0.272581 0.096952 O\n0.213232 0.433623 0.568345 O\n0.457034 0.439413 0.257528 O\n0.070236 0.521083 0.267268 O\n0.319908 0.631966 0.424056 O\n0.697502 0.861823 0.063336 O\n0.162640 0.852012 0.100111 O\n0.455569 0.985860 0.242134 O\n0.608323 0.246664 0.107838 O\n",
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"volume": 687.3164253127086,
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"formula_full": "Ca6 Sn12 O24",
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"formula_anonymous": "AB2C4",
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{
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"created_at": "2022-09-04T14:44:49.202649Z",
"structure_string": "Dy8 Mg4 S16\n1.0\n7.952914 0.000000 0.000000\n0.000000 7.289233 0.000000\n0.000000 0.000000 11.431217\nDy Mg S\n8 4 16\ndirect\n0.040513 0.750000 0.308109 Dy\n0.959487 0.250000 0.691891 Dy\n0.459487 0.250000 0.808109 Dy\n0.540513 0.750000 0.191891 Dy\n0.071413 0.250000 0.021281 Dy\n0.928587 0.750000 0.978719 Dy\n0.428587 0.750000 0.521281 Dy\n0.571413 0.250000 0.478719 Dy\n0.180439 0.250000 0.407353 Mg\n0.819561 0.750000 0.592647 Mg\n0.319561 0.750000 0.907353 Mg\n0.680439 0.250000 0.092647 Mg\n0.127358 0.501962 0.842820 S\n0.872642 0.498038 0.157180 S\n0.372642 0.498038 0.342820 S\n0.627358 0.501962 0.657180 S\n0.627358 0.998038 0.657180 S\n0.372642 0.001962 0.342820 S\n0.872642 0.001962 0.157180 S\n0.127358 0.998038 0.842820 S\n0.895095 0.250000 0.457282 S\n0.104905 0.750000 0.542718 S\n0.604905 0.750000 0.957282 S\n0.395095 0.250000 0.042718 S\n0.221946 0.750000 0.109657 S\n0.778054 0.250000 0.890343 S\n0.278054 0.250000 0.609657 S\n0.721946 0.750000 0.390343 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Mg",
"S"
],
"chemical_system": "Dy-Mg-S",
"density": 4.786752705212025,
"density_atomic": 0.04225298966390249,
"volume": 662.6750017625596,
"volume_molar": 14.252579066954938,
"formula_full": "Dy8 Mg4 S16",
"formula_reduced": "Dy2MgS4",
"formula_anonymous": "AB2C4",
"energy": -163.83326431,
"energy_per_atom": -5.851188011071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.78526431,
"band_gap": 1.5729000000000002,
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"updated_at": "2021-11-28T01:36:44.706000Z",
"spacegroup": 62
},
{
"id": "mp-961647",
"created_at": "2022-09-04T14:44:49.329164Z",
"structure_string": "Ca1 Ag1 P1\n1.0\n0.000000 3.341440 3.341440\n3.341440 0.000000 3.341440\n3.341440 3.341440 0.000000\nCa Ag P\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 P\n",
"nsites": 3,
"nelements": 3,
"elements": [
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"Ag",
"P"
],
"chemical_system": "Ag-Ca-P",
"density": 3.9817766684068663,
"density_atomic": 0.04020594344914386,
"volume": 74.61583394491596,
"volume_molar": 14.978235164702333,
"formula_full": "Ca1 Ag1 P1",
"formula_reduced": "CaAgP",
"formula_anonymous": "ABC",
"energy": -10.48408071,
"energy_per_atom": -3.4946935700000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.48408071,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.74e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.009000Z",
"spacegroup": 216
},
{
"id": "mp-1016316",
"created_at": "2022-09-04T14:44:48.977776Z",
"structure_string": "La1 Mg7\n1.0\n3.377941 -5.850766 0.000000\n3.377941 5.850766 0.000000\n0.000000 0.000000 5.218450\nLa Mg\n1 7\ndirect\n0.666667 0.333333 0.500000 La\n0.162397 0.324795 0.500000 Mg\n0.675205 0.837603 0.500000 Mg\n0.162397 0.837603 0.500000 Mg\n0.838935 0.161065 0.000000 Mg\n0.322131 0.161065 0.000000 Mg\n0.838935 0.677869 0.000000 Mg\n0.333333 0.666667 0.000000 Mg\n",
"nsites": 8,
"nelements": 2,
"elements": [
"La",
"Mg"
],
"chemical_system": "La-Mg",
"density": 2.487872628289513,
"density_atomic": 0.03878409624652247,
"volume": 206.27011518200092,
"volume_molar": 15.527345852592783,
"formula_full": "La1 Mg7",
"formula_reduced": "LaMg7",
"formula_anonymous": "AB7",
"energy": -15.98280612,
"energy_per_atom": -1.997850765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.98280612,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0052215,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.584000Z",
"spacegroup": 187
}
]
}