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"nelements": 6,
"elements": [
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"chemical_system": "C-F-K-N-O-S",
"density": 2.0877641284768518,
"density_atomic": 0.06301283256868898,
"volume": 4062.664532989209,
"volume_molar": 9.557006905594017,
"formula_full": "K16 C32 S32 N16 O64 F96",
"formula_reduced": "KC2S2N(O2F3)2",
"formula_anonymous": "ABC2D2E4F6",
"energy": -1507.41785325,
"energy_per_atom": -5.8883509892578125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1413.32185325,
"band_gap": 6.3437,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.002482,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:00.765000Z",
"spacegroup": 60
},
{
"id": "mp-1205138",
"created_at": "2022-09-04T14:43:50.861145Z",
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"formula_full": "Si8 Sn8 H164 C64 O12",
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},
{
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"elements": [
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"volume_molar": 6.05815471568233,
"formula_full": "Be12 H168 N52 Cl12 O12",
"formula_reduced": "Be3H42N13(ClO)3",
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"updated_at": "2021-11-28T01:35:02.403000Z",
"spacegroup": 14
},
{
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"created_at": "2022-09-04T14:41:49.600609Z",
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"nsites": 256,
"nelements": 6,
"elements": [
"Mo",
"P",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-Mo-N-P",
"density": 1.1284694628796577,
"density_atomic": 0.07105389686152207,
"volume": 3602.898803691541,
"volume_molar": 8.475454585885183,
"formula_full": "Mo4 P16 H152 C52 N16 Cl16",
"formula_reduced": "MoP4H38C13(NCl)4",
"formula_anonymous": "AB4C4D4E13F38",
"energy": -1361.3843855500002,
"energy_per_atom": -5.317907756054688,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1351.56038555,
"band_gap": 2.5373,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0025951,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.492000Z",
"spacegroup": 14
},
{
"id": "mp-1197634",
"created_at": "2022-09-04T14:45:23.576574Z",
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{
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"elements": [
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},
{
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"created_at": "2022-09-04T14:45:24.063766Z",
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"nsites": 256,
"nelements": 4,
"elements": [
"Na",
"Tm",
"Si",
"O"
],
"chemical_system": "Na-O-Si-Tm",
"density": 3.5112683597303413,
"density_atomic": 0.07257798681036122,
"volume": 3527.2403004081875,
"volume_molar": 8.297475618516716,
"formula_full": "Na48 Tm16 Si48 O144",
"formula_reduced": "Na3Tm(SiO3)3",
"formula_anonymous": "AB3C3D9",
"energy": -1908.61630587,
"energy_per_atom": -7.455532444804687,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1809.68830587,
"band_gap": 4.228,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:08.582000Z",
"spacegroup": 19
},
{
"id": "mp-1202468",
"created_at": "2022-09-04T14:42:23.678909Z",
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"updated_at": "2021-11-28T01:35:46.591000Z",
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},
{
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},
{
"id": "mp-1198351",
"created_at": "2022-09-04T14:43:39.002155Z",
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0.645532 O\n0.591073 0.697810 0.789555 O\n0.091073 0.802190 0.210445 O\n0.408927 0.302190 0.210445 O\n0.908927 0.197810 0.789555 O\n0.647283 0.693026 0.418178 O\n0.147283 0.806974 0.581822 O\n0.352717 0.306974 0.581822 O\n0.852717 0.193026 0.418178 O\n0.793463 0.677076 0.528299 O\n0.293463 0.822924 0.471701 O\n0.206537 0.322924 0.471701 O\n0.706537 0.177076 0.528299 O\n0.737151 0.863986 0.496148 O\n0.237151 0.636014 0.503852 O\n0.262849 0.136014 0.503852 O\n0.762849 0.363986 0.496148 O\n0.466160 0.624414 0.497595 O\n0.966160 0.875586 0.502405 O\n0.533840 0.375586 0.502405 O\n0.033840 0.124414 0.497595 O\n0.528862 0.833437 0.481287 O\n0.028862 0.666563 0.518713 O\n0.471138 0.166563 0.518713 O\n0.971138 0.333437 0.481287 O\n0.600063 0.860550 0.626232 O\n0.100063 0.639450 0.373768 O\n0.399937 0.139450 0.373768 O\n0.899937 0.360550 0.626232 O\n0.121332 0.481395 0.559137 O\n0.621332 0.018605 0.440862 O\n0.878668 0.518605 0.440862 O\n0.378668 0.981395 0.559137 O\n0.287636 0.672538 0.645247 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O\n0.253766 0.467516 0.681589 O\n0.981178 0.007702 0.802063 O\n0.481178 0.492298 0.197937 O\n0.018822 0.992298 0.197937 O\n0.518822 0.507702 0.802063 O\n0.840442 0.715812 0.835816 O\n0.340442 0.784188 0.164184 O\n0.159558 0.284188 0.164184 O\n0.659558 0.215812 0.835816 O\n0.964412 0.013659 0.937522 O\n0.464412 0.486341 0.062478 O\n0.035588 0.986341 0.062478 O\n0.535588 0.513659 0.937522 O\n0.763876 0.918890 0.966237 O\n0.263876 0.581110 0.033763 O\n0.236124 0.081110 0.033763 O\n0.736124 0.418890 0.966237 O\n0.681531 0.859793 0.849075 O\n0.181531 0.640207 0.150925 O\n0.318469 0.140207 0.150925 O\n0.818469 0.359793 0.849075 O\n0.846033 0.870548 0.743694 O\n0.346033 0.629452 0.256306 O\n0.153967 0.129452 0.256306 O\n0.653967 0.370548 0.743694 O\n0.039992 0.812461 0.836318 O\n0.539992 0.687539 0.163682 O\n0.960008 0.187539 0.163682 O\n0.460008 0.312461 0.836318 O\n0.958833 0.818653 0.972571 O\n0.458833 0.681347 0.027429 O\n0.041167 0.181347 0.027429 O\n0.541167 0.318653 0.972571 O\n0.772035 0.036980 0.827239 O\n0.272035 0.463020 0.172761 O\n0.227965 0.963020 0.172761 O\n0.727965 0.536980 0.827239 O\n0.662094 0.358916 0.606040 O\n0.162094 0.141084 0.393960 O\n0.337906 0.641084 0.393960 O\n0.837906 0.858916 0.606040 O\n0.652545 0.504513 0.440446 O\n0.152545 0.995487 0.559554 O\n0.347455 0.495487 0.559554 O\n0.847455 0.004513 0.440446 O\n0.414105 0.955792 0.428184 O\n0.914105 0.544208 0.571816 O\n0.585895 0.044208 0.571816 O\n0.085895 0.455792 0.428184 O\n0.396923 0.648570 0.747149 O\n0.896923 0.851430 0.252851 O\n0.603077 0.351430 0.252851 O\n0.103077 0.148570 0.747149 O\n0.411480 0.792263 0.581829 O\n0.911480 0.707737 0.418171 O\n0.588520 0.207737 0.418171 O\n0.088520 0.292263 0.581829 O\n0.133185 0.797581 0.073117 O\n0.633185 0.702419 0.926883 O\n0.866815 0.202419 0.926883 O\n0.366815 0.297581 0.073117 O\n",
"nsites": 252,
"nelements": 3,
"elements": [
"La",
"Mo",
"O"
],
"chemical_system": "La-Mo-O",
"density": 4.741511513388746,
"density_atomic": 0.0665106875443036,
"volume": 3788.8647569932223,
"volume_molar": 9.05439559016523,
"formula_full": "La24 Mo48 O180",
"formula_reduced": "La2Mo4O15",
"formula_anonymous": "A2B4C15",
"energy": -2159.7580705,
"energy_per_atom": -8.570468533730159,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1882.4020705,
"band_gap": 2.5836,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.358000Z",
"spacegroup": 14
},
{
"id": "mp-1205290",
"created_at": "2022-09-04T14:46:59.423611Z",
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Zn\n0.615412 0.275403 0.736395 Zn\n0.384588 0.775403 0.763605 Zn\n0.884588 0.724597 0.236395 Zn\n0.115412 0.224597 0.263605 Zn\n0.736395 0.615412 0.275403 Zn\n0.763605 0.384588 0.775403 Zn\n0.236395 0.884588 0.724597 Zn\n0.263605 0.115412 0.224597 Zn\n0.275403 0.736395 0.615412 Zn\n0.775403 0.763605 0.384588 Zn\n0.724597 0.236395 0.884588 Zn\n0.224597 0.263605 0.115412 Zn\n0.819014 0.930986 0.375000 Zn\n0.680986 0.069014 0.875000 Zn\n0.180986 0.430986 0.125000 Zn\n0.319014 0.569014 0.625000 Zn\n0.930986 0.375000 0.819014 Zn\n0.069014 0.875000 0.680986 Zn\n0.430986 0.125000 0.180986 Zn\n0.569014 0.625000 0.319014 Zn\n0.375000 0.819014 0.930986 Zn\n0.875000 0.680986 0.069014 Zn\n0.125000 0.180986 0.430986 Zn\n0.625000 0.319014 0.569014 Zn\n0.701532 0.048468 0.375000 Zn\n0.798468 0.951532 0.875000 Zn\n0.298468 0.548468 0.125000 Zn\n0.201532 0.451532 0.625000 Zn\n0.048468 0.375000 0.701532 Zn\n0.951532 0.875000 0.798468 Zn\n0.548468 0.125000 0.298468 Zn\n0.451532 0.625000 0.201532 Zn\n0.375000 0.701532 0.048468 Zn\n0.875000 0.798468 0.951532 Zn\n0.125000 0.298468 0.548468 Zn\n0.625000 0.201532 0.451532 Zn\n0.974561 0.775439 0.375000 Zn\n0.525439 0.224561 0.875000 Zn\n0.025439 0.275439 0.125000 Zn\n0.474561 0.724561 0.625000 Zn\n0.775439 0.375000 0.974561 Zn\n0.224561 0.875000 0.525439 Zn\n0.275439 0.125000 0.025439 Zn\n0.724561 0.625000 0.474561 Zn\n0.375000 0.974561 0.775439 Zn\n0.875000 0.525439 0.224561 Zn\n0.125000 0.025439 0.275439 Zn\n0.625000 0.474561 0.724561 Zn\n0.167360 0.582640 0.375000 Zn\n0.332640 0.417360 0.875000 Zn\n0.832640 0.082640 0.125000 Zn\n0.667360 0.917360 0.625000 Zn\n0.582640 0.375000 0.167360 Zn\n0.417360 0.875000 0.332640 Zn\n0.082640 0.125000 0.832640 Zn\n0.917360 0.625000 0.667360 Zn\n0.375000 0.167360 0.582640 Zn\n0.875000 0.332640 0.417360 Zn\n0.125000 0.832640 0.082640 Zn\n0.625000 0.667360 0.917360 Zn\n0.209579 0.150331 0.575548 Ru\n0.290421 0.849669 0.075548 Ru\n0.790421 0.650331 0.924452 Ru\n0.709579 0.349669 0.424452 Ru\n0.150331 0.575548 0.209579 Ru\n0.849669 0.075548 0.290421 Ru\n0.650331 0.924452 0.790421 Ru\n0.349669 0.424452 0.709579 Ru\n0.575548 0.209579 0.150331 Ru\n0.075548 0.290421 0.849669 Ru\n0.924452 0.790421 0.650331 Ru\n0.424452 0.709579 0.349669 Ru\n0.540421 0.174452 0.599669 Ru\n0.459579 0.674452 0.900331 Ru\n0.959579 0.825548 0.099669 Ru\n0.040421 0.325548 0.400331 Ru\n0.599669 0.540421 0.174452 Ru\n0.900331 0.459579 0.674452 Ru\n0.099669 0.959579 0.825548 Ru\n0.400331 0.040421 0.325548 Ru\n0.174452 0.599669 0.540421 Ru\n0.674452 0.900331 0.459579 Ru\n0.825548 0.099669 0.959579 Ru\n0.325548 0.400331 0.040421 Ru\n0.126769 0.873231 0.373231 Ru\n0.373231 0.126769 0.873231 Ru\n0.873231 0.373231 0.126769 Ru\n0.626769 0.626769 0.626769 Ru\n0.623231 0.376769 0.876769 Ru\n0.376769 0.876769 0.623231 Ru\n0.876769 0.623231 0.376769 Ru\n0.123231 0.123231 0.123231 Ru\n0.875000 0.125000 0.625000 Ru\n0.625000 0.875000 0.125000 Ru\n0.125000 0.625000 0.875000 Ru\n0.375000 0.375000 0.375000 Ru\n",
"nsites": 252,
"nelements": 2,
"elements": [
"Zn",
"Ru"
],
"chemical_system": "Ru-Zn",
"density": 7.733105527542855,
"density_atomic": 0.06605331252466642,
"volume": 3815.100111836104,
"volume_molar": 9.117091224987604,
"formula_full": "Zn216 Ru36",
"formula_reduced": "Zn6Ru",
"formula_anonymous": "AB6",
"energy": -642.24384941,
"energy_per_atom": -2.5485867040079366,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -642.24384941,
"band_gap": 0.0111000000000003,
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"is_magnetic": false,
"total_magnetization": 0.0319146,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.523000Z",
"spacegroup": 213
},
{
"id": "mp-1199795",
"created_at": "2022-09-04T14:39:25.151844Z",
"structure_string": "B32 P8 H156 Rh4 C52\n1.0\n0.000000 -10.285745 0.000000\n-14.610895 0.000000 7.929210\n-0.042574 0.000000 -17.173058\nB P H Rh C\n32 8 156 4 52\ndirect\n0.713309 0.400569 0.581044 B\n0.786691 0.900569 0.081044 B\n0.286691 0.599431 0.418956 B\n0.213309 0.099431 0.918956 B\n0.711867 0.544556 0.655101 B\n0.788133 0.044556 0.155101 B\n0.288133 0.455444 0.344899 B\n0.211867 0.955444 0.844899 B\n0.538854 0.532645 0.664610 B\n0.961146 0.032645 0.164610 B\n0.461146 0.467355 0.335390 B\n0.038854 0.967355 0.835390 B\n0.540240 0.408838 0.601206 B\n0.959760 0.908838 0.101206 B\n0.459760 0.591162 0.398794 B\n0.040240 0.091162 0.898794 B\n0.646374 0.557901 0.754772 B\n0.853626 0.057901 0.254772 B\n0.353626 0.442099 0.245228 B\n0.146374 0.942099 0.745228 B\n0.529813 0.464281 0.719466 B\n0.970187 0.964281 0.219466 B\n0.470187 0.535719 0.280534 B\n0.029813 0.035719 0.780534 B\n0.647838 0.373777 0.660493 B\n0.852162 0.873777 0.160493 B\n0.352162 0.626223 0.339507 B\n0.147838 0.126223 0.839507 B\n0.671097 0.461463 0.770308 B\n0.828903 0.961463 0.270308 B\n0.328903 0.538537 0.229692 B\n0.171097 0.038537 0.729692 B\n0.973048 0.589951 0.800052 P\n0.526952 0.089951 0.300052 P\n0.026952 0.410049 0.199948 P\n0.473048 0.910049 0.699948 P\n0.976029 0.338959 0.660919 P\n0.523971 0.838959 0.160919 P\n0.023971 0.661041 0.339081 P\n0.476029 0.161041 0.839081 P\n0.607461 0.479747 0.513762 H\n0.892539 0.979747 0.013762 H\n0.392539 0.520253 0.486238 H\n0.107461 0.020253 0.986238 H\n0.770900 0.348743 0.515559 H\n0.729100 0.848743 0.015559 H\n0.229100 0.651257 0.484441 H\n0.270900 0.151257 0.984441 H\n0.768806 0.602494 0.646100 H\n0.731194 0.102494 0.146100 H\n0.231194 0.397506 0.353900 H\n0.268806 0.897506 0.853900 H\n0.453179 0.582752 0.667598 H\n0.046821 0.082752 0.167598 H\n0.546821 0.417248 0.332402 H\n0.953179 0.917248 0.832402 H\n0.455698 0.361025 0.554079 H\n0.044302 0.861025 0.054079 H\n0.544302 0.638975 0.445921 H\n0.955698 0.138975 0.945921 H\n0.642999 0.630665 0.820719 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H\n0.918786 0.238281 0.510763 H\n0.581214 0.738281 0.010763 H\n0.081214 0.761719 0.489237 H\n0.418786 0.261719 0.989237 H\n0.101557 0.150169 0.542376 H\n0.398443 0.650169 0.042376 H\n0.898443 0.849831 0.457624 H\n0.601557 0.349831 0.957624 H\n0.961300 0.084781 0.492147 H\n0.538700 0.584781 0.992147 H\n0.038700 0.915219 0.507853 H\n0.461300 0.415219 0.007853 H\n0.989208 0.126298 0.606854 H\n0.510792 0.626298 0.106854 H\n0.010792 0.873702 0.393146 H\n0.489208 0.373702 0.893146 H\n0.090328 0.256605 0.723767 H\n0.409672 0.756605 0.223767 H\n0.909672 0.743395 0.276233 H\n0.590328 0.243395 0.776233 H\n0.064922 0.372306 0.802467 H\n0.435078 0.872306 0.302467 H\n0.935078 0.627694 0.197533 H\n0.564922 0.127694 0.697533 H\n0.827088 0.338040 0.814282 H\n0.672912 0.838040 0.314282 H\n0.172912 0.661960 0.185718 H\n0.327088 0.161960 0.685718 H\n0.931919 0.267389 0.839085 H\n0.568081 0.767389 0.339085 H\n0.068081 0.732611 0.160915 H\n0.431919 0.232611 0.660915 H\n0.852752 0.222070 0.735405 H\n0.647248 0.722070 0.235405 H\n0.147248 0.777930 0.264595 H\n0.352752 0.277930 0.764595 H\n0.832427 0.465568 0.703791 Rh\n0.667573 0.965568 0.203791 Rh\n0.167573 0.534432 0.296209 Rh\n0.332427 0.034432 0.796209 Rh\n0.621964 0.475486 0.574514 C\n0.878036 0.975486 0.074514 C\n0.378036 0.524514 0.425486 C\n0.121964 0.024514 0.925486 C\n0.966338 0.690471 0.781690 C\n0.533662 0.190471 0.281690 C\n0.033662 0.309529 0.218310 C\n0.466338 0.809529 0.718310 C\n0.034906 0.677480 0.697502 C\n0.465094 0.177480 0.197502 C\n0.965094 0.322520 0.302498 C\n0.534906 0.822520 0.802498 C\n0.150423 0.575775 0.808507 C\n0.349577 0.075775 0.308507 C\n0.849577 0.424225 0.191493 C\n0.650423 0.924225 0.691493 C\n0.227167 0.660119 0.873266 C\n0.272833 0.160119 0.373266 C\n0.772833 0.339881 0.126734 C\n0.727167 0.839881 0.626734 C\n0.918152 0.638794 0.915886 C\n0.581848 0.138794 0.415886 C\n0.081848 0.361206 0.084114 C\n0.418152 0.861206 0.584114 C\n0.938216 0.576508 0.957637 C\n0.561784 0.076508 0.457637 C\n0.061784 0.423492 0.042363 C\n0.438216 0.923492 0.542363 C\n0.136326 0.351023 0.619944 C\n0.363674 0.851023 0.119944 C\n0.863674 0.648977 0.380056 C\n0.636326 0.148977 0.880056 C\n0.127789 0.387751 0.553592 C\n0.372211 0.887751 0.053592 C\n0.872211 0.612249 0.446408 C\n0.627789 0.112249 0.946408 C\n0.919398 0.228796 0.569979 C\n0.580602 0.728796 0.069979 C\n0.080602 0.771204 0.430021 C\n0.419398 0.271204 0.930021 C\n0.997604 0.143538 0.552768 C\n0.502396 0.643538 0.052768 C\n0.002396 0.856462 0.447232 C\n0.497604 0.356462 0.947232 C\n0.017058 0.311393 0.750089 C\n0.482942 0.811393 0.250089 C\n0.982942 0.688607 0.249911 C\n0.517058 0.188607 0.749911 C\n0.900252 0.283469 0.786918 C\n0.599748 0.783469 0.286918 C\n0.099748 0.716531 0.213082 C\n0.400252 0.216531 0.713082 C\n",
"nsites": 252,
"nelements": 5,
"elements": [
"B",
"P",
"H",
"Rh",
"C"
],
"chemical_system": "B-C-H-P-Rh",
"density": 1.1483339593405426,
"density_atomic": 0.0975116322124056,
"volume": 2584.3070645261964,
"volume_molar": 6.1758178212853805,
"formula_full": "B32 P8 H156 Rh4 C52",
"formula_reduced": "B8P2H39RhC13",
"formula_anonymous": "AB2C8D13E39",
"energy": -1336.83883137,
"energy_per_atom": -5.3049159975,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1336.83883137,
"band_gap": 2.2831,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 8.98e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.317000Z",
"spacegroup": 14
}
]
}