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{
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{
"id": "mp-978262",
"created_at": "2022-09-04T14:41:15.941844Z",
"structure_string": "Mg2 Tl6\n1.0\n3.438838 -5.956243 0.000000\n3.438838 5.956243 0.000000\n0.000000 0.000000 5.636435\nMg Tl\n2 6\ndirect\n0.666667 0.333333 0.250000 Mg\n0.333333 0.666667 0.750000 Mg\n0.168553 0.337107 0.250000 Tl\n0.662893 0.831447 0.250000 Tl\n0.168553 0.831447 0.250000 Tl\n0.831447 0.168553 0.750000 Tl\n0.337107 0.168553 0.750000 Tl\n0.831447 0.662893 0.750000 Tl\n",
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"density": 9.168745826630735,
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"volume_molar": 17.38119127286236,
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"spacegroup": 194
},
{
"id": "mp-1234032",
"created_at": "2022-09-04T14:41:15.416644Z",
"structure_string": "Mg1 Fe8 O14 F2\n1.0\n4.821184 -0.022064 -0.016774\n-0.021860 4.839026 -0.012048\n-0.043004 -0.030394 11.825277\nMg Fe O F\n1 8 14 2\ndirect\n0.003560 0.496949 0.248764 Mg\n0.002711 0.995635 0.005872 Fe\n0.997684 0.995933 0.252780 Fe\n0.033533 0.020634 0.504659 Fe\n0.000522 0.988174 0.747793 Fe\n0.501319 0.496901 0.120693 Fe\n0.496601 0.486363 0.635100 Fe\n0.466456 0.523972 0.876800 Fe\n0.502199 0.490789 0.377898 Fe\n0.158090 0.778009 0.136045 O\n0.198941 0.801086 0.625495 O\n0.169585 0.813054 0.878575 O\n0.164626 0.778075 0.368149 O\n0.311009 0.307276 0.002038 O\n0.339919 0.286000 0.245996 O\n0.336211 0.304406 0.503464 O\n0.299284 0.307519 0.760244 O\n0.671727 0.697351 0.001976 O\n0.665284 0.705926 0.248329 O\n0.679655 0.689298 0.756909 O\n0.839908 0.215584 0.134862 O\n0.849951 0.223923 0.368648 O\n0.816502 0.191852 0.628175 O\n0.695979 0.709727 0.500855 F\n0.798742 0.195572 0.880994 F\n",
"nsites": 25,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Fe-Mg-O",
"density": 4.412442078096496,
"density_atomic": 0.09062213976101254,
"volume": 275.87077579418957,
"volume_molar": 6.645330573612041,
"formula_full": "Mg1 Fe8 O14 F2",
"formula_reduced": "MgFe8(O7F)2",
"formula_anonymous": "AB2C8D14",
"energy": -182.06722836,
"energy_per_atom": -7.2826891344,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:18.376000Z",
"spacegroup": 1
},
{
"id": "mp-757660",
"created_at": "2022-09-04T14:41:15.985130Z",
"structure_string": "Li8 Cu4 C4 O16\n1.0\n5.052138 0.000000 0.000000\n0.000000 6.901313 0.000000\n0.000000 1.637550 10.587089\nLi Cu C O\n8 4 4 16\ndirect\n0.660982 0.883512 0.791233 Li\n0.839018 0.883512 0.291233 Li\n0.824083 0.776196 0.567677 Li\n0.675917 0.776196 0.067677 Li\n0.324083 0.223804 0.932323 Li\n0.175917 0.223804 0.432323 Li\n0.160982 0.116488 0.708767 Li\n0.339018 0.116488 0.208767 Li\n0.837742 0.462542 0.821735 Cu\n0.337742 0.537458 0.678265 Cu\n0.662258 0.462542 0.321735 Cu\n0.162258 0.537458 0.178265 Cu\n0.173947 0.815944 0.939101 C\n0.326053 0.815944 0.439101 C\n0.673947 0.184056 0.560899 C\n0.826053 0.184056 0.060899 C\n0.307854 0.940373 0.859524 O\n0.192146 0.940373 0.359524 O\n0.923654 0.794963 0.927402 O\n0.576346 0.794963 0.427402 O\n0.194424 0.714120 0.531831 O\n0.654971 0.646492 0.715816 O\n0.305576 0.714120 0.031831 O\n0.845029 0.646492 0.215816 O\n0.154971 0.353508 0.784184 O\n0.694424 0.285880 0.968169 O\n0.345029 0.353508 0.284184 O\n0.805576 0.285880 0.468169 O\n0.423654 0.205037 0.572598 O\n0.076346 0.205037 0.072598 O\n0.807854 0.059627 0.640476 O\n0.692146 0.059627 0.140476 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Cu",
"C",
"O"
],
"chemical_system": "C-Cu-Li-O",
"density": 2.7609192990177625,
"density_atomic": 0.086689497342839,
"volume": 369.13352806103643,
"volume_molar": 6.946793953809285,
"formula_full": "Li8 Cu4 C4 O16",
"formula_reduced": "Li2CuCO4",
"formula_anonymous": "ABC2D4",
"energy": -205.89262122,
"energy_per_atom": -6.434144413125,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:16.138000Z",
"spacegroup": 14
},
{
"id": "mp-1215607",
"created_at": "2022-09-04T14:41:16.011227Z",
"structure_string": "Zr2 Ti1 Sn1 O8\n1.0\n5.760848 0.000000 0.000000\n0.000000 4.895218 0.000000\n0.000000 0.075357 5.196103\nZr Ti Sn O\n2 1 1 8\ndirect\n0.175709 0.000000 0.000000 Zr\n0.303185 0.500000 0.500000 Zr\n0.815268 0.000000 0.500000 Ti\n0.682169 0.500000 0.000000 Sn\n0.400624 0.716407 0.168919 O\n0.098462 0.780680 0.671776 O\n0.098462 0.219320 0.328224 O\n0.400624 0.283593 0.831081 O\n0.618527 0.253339 0.333660 O\n0.894221 0.229665 0.809616 O\n0.894221 0.770335 0.190384 O\n0.618527 0.746661 0.666340 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Zr",
"Ti",
"Sn",
"O"
],
"chemical_system": "O-Sn-Ti-Zr",
"density": 5.40567165405295,
"density_atomic": 0.08189267191862842,
"volume": 146.5332577244963,
"volume_molar": 7.3536992003189505,
"formula_full": "Zr2 Ti1 Sn1 O8",
"formula_reduced": "Zr2TiSnO8",
"formula_anonymous": "ABC2D8",
"energy": -107.65347871,
"energy_per_atom": -8.971123225833333,
"energy_above_hull": null,
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"band_gap": 2.8254999999999995,
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"updated_at": "2021-11-28T01:35:14.226000Z",
"spacegroup": 3
},
{
"id": "mp-1220090",
"created_at": "2022-09-04T14:41:15.421542Z",
"structure_string": "Ni3 Sb2 Te2\n1.0\n1.980474 6.158646 0.000000\n-1.980474 6.158646 0.000000\n0.000000 3.601004 5.700747\nNi Sb Te\n3 2 2\ndirect\n0.254020 0.254020 0.736756 Ni\n0.746070 0.746070 0.263379 Ni\n0.996480 0.996480 0.002733 Ni\n0.873023 0.873023 0.466651 Sb\n0.370151 0.370151 0.964614 Sb\n0.129540 0.129540 0.529218 Te\n0.627956 0.627956 0.036650 Te\n",
"nsites": 7,
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"elements": [
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"Sb",
"Te"
],
"chemical_system": "Ni-Sb-Te",
"density": 8.057645385082811,
"density_atomic": 0.05033636964531344,
"volume": 139.06445874671326,
"volume_molar": 11.963796361227434,
"formula_full": "Ni3 Sb2 Te2",
"formula_reduced": "Ni3(SbTe)2",
"formula_anonymous": "A2B2C3",
"energy": -34.68254472,
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"energy_uncorrected": -33.45454472,
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"updated_at": "2021-11-28T01:35:08.240000Z",
"spacegroup": 8
},
{
"id": "mp-1210270",
"created_at": "2022-09-04T14:41:16.035734Z",
"structure_string": "Na2 Y1 F6\n1.0\n3.040762 -5.266754 0.000000\n3.040762 5.266754 0.000000\n0.000000 0.000000 3.605215\nNa Y F\n2 1 6\ndirect\n0.333333 0.666667 0.500000 Na\n0.666667 0.333333 0.500000 Na\n0.000000 0.000000 0.000000 Y\n0.625351 0.000000 0.000000 F\n0.000000 0.625351 0.000000 F\n0.374649 0.374649 0.000000 F\n0.248705 0.000000 0.500000 F\n0.000000 0.248705 0.500000 F\n0.751295 0.751295 0.500000 F\n",
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"elements": [
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"Y",
"F"
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"density": 3.5788636444547874,
"density_atomic": 0.07793918881174118,
"volume": 115.47464295194449,
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"formula_full": "Na2 Y1 F6",
"formula_reduced": "Na2YF6",
"formula_anonymous": "AB2C6",
"energy": -50.3447408,
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"updated_at": "2021-11-28T01:35:15.282000Z",
"spacegroup": 189
},
{
"id": "mp-1074835",
"created_at": "2022-09-04T14:41:15.228709Z",
"structure_string": "Mg14 Si8\n1.0\n-5.459242 0.000000 0.000000\n-0.004898 -6.228875 0.000000\n1.518979 3.083658 13.213961\nMg Si\n14 8\ndirect\n0.892098 0.164511 0.218838 Mg\n0.914679 0.675415 0.254603 Mg\n0.457748 0.471891 0.369254 Mg\n0.446177 0.967061 0.337778 Mg\n0.053728 0.577734 0.029630 Mg\n0.303359 0.601809 0.591090 Mg\n0.695691 0.476027 0.821112 Mg\n0.300106 0.094985 0.574360 Mg\n0.570017 0.827420 0.046347 Mg\n0.586279 0.315205 0.022822 Mg\n0.058130 0.054764 0.990465 Mg\n0.539373 0.964716 0.786254 Mg\n0.783547 0.348113 0.576151 Mg\n0.776912 0.822402 0.530518 Mg\n0.245349 0.691779 0.863888 Si\n0.370870 0.190068 0.174993 Si\n0.397434 0.590146 0.185188 Si\n0.967432 0.123976 0.721388 Si\n0.238140 0.305481 0.862400 Si\n0.977231 0.449617 0.409847 Si\n0.968168 0.055424 0.403893 Si\n0.957462 0.735174 0.725452 Si\n",
"nsites": 22,
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"elements": [
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"density": 2.087791872974095,
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"volume": 449.339898279974,
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"formula_full": "Mg14 Si8",
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"spacegroup": 1
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{
"id": "mp-1215861",
"created_at": "2022-09-04T14:41:16.070059Z",
"structure_string": "Yb2 Fe3 Cu1\n1.0\n4.585351 -2.507390 0.000000\n4.585351 2.507390 0.000000\n3.214244 0.000000 4.120811\nYb Fe Cu\n2 3 1\ndirect\n0.124925 0.124925 0.124925 Yb\n0.875075 0.875075 0.875075 Yb\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Cu\n",
"nsites": 6,
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"elements": [
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"density": 10.11437165075068,
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"volume": 94.75609769063519,
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"formula_full": "Yb2 Fe3 Cu1",
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"energy": -32.41981325,
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"updated_at": "2021-11-28T01:35:15.952000Z",
"spacegroup": 166
},
{
"id": "mp-1213292",
"created_at": "2022-09-04T14:41:15.949576Z",
"structure_string": "Cs4 W12 Br28\n1.0\n5.242384 -9.080076 0.000000\n5.242384 9.080076 0.000000\n0.000000 0.000000 15.826776\nCs W Br\n4 12 28\ndirect\n0.000000 0.000000 0.500000 Cs\n0.000000 0.000000 0.000000 Cs\n0.333333 0.666667 0.750000 Cs\n0.666667 0.333333 0.250000 Cs\n0.665474 0.186098 0.681489 W\n0.334526 0.813902 0.318511 W\n0.813902 0.479375 0.681489 W\n0.665474 0.479375 0.818511 W\n0.186098 0.520625 0.318511 W\n0.334526 0.520625 0.181489 W\n0.520625 0.334526 0.681489 W\n0.813902 0.334526 0.818511 W\n0.479375 0.665474 0.318511 W\n0.186098 0.665474 0.181489 W\n0.520625 0.186098 0.818511 W\n0.479375 0.813902 0.181489 W\n0.671764 0.042616 0.820835 Br\n0.328236 0.957384 0.179165 Br\n0.957384 0.629147 0.820835 Br\n0.671764 0.629147 0.679165 Br\n0.042616 0.370853 0.179165 Br\n0.328236 0.370853 0.320835 Br\n0.370853 0.328236 0.820835 Br\n0.957384 0.328236 0.679165 Br\n0.629147 0.671764 0.179165 Br\n0.042616 0.671764 0.320835 Br\n0.370853 0.042616 0.679165 Br\n0.629147 0.957384 0.320835 Br\n0.666667 0.333333 0.544746 Br\n0.333333 0.666667 0.455254 Br\n0.666667 0.333333 0.955254 Br\n0.333333 0.666667 0.044746 Br\n0.316148 0.345234 0.590477 Br\n0.683852 0.654766 0.409523 Br\n0.654766 0.970913 0.590477 Br\n0.316148 0.970913 0.909523 Br\n0.345234 0.029087 0.409523 Br\n0.683852 0.029087 0.090477 Br\n0.029087 0.683852 0.590477 Br\n0.654766 0.683852 0.909523 Br\n0.970913 0.316148 0.409523 Br\n0.345234 0.316148 0.090477 Br\n0.029087 0.345234 0.909523 Br\n0.970913 0.654766 0.090477 Br\n",
"nsites": 44,
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"elements": [
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],
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"density": 5.482802769219304,
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"volume": 1506.7484883412153,
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"formula_full": "Cs4 W12 Br28",
"formula_reduced": "CsW3Br7",
"formula_anonymous": "AB3C7",
"energy": -252.39188831,
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"updated_at": "2021-11-28T01:35:25.702000Z",
"spacegroup": 163
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{
"id": "mp-1205559",
"created_at": "2022-09-04T14:41:15.951259Z",
"structure_string": "Yb2 In2 Br6\n1.0\n2.150299 -7.120064 0.000000\n2.150299 7.120064 0.000000\n0.000000 0.000000 10.858876\nYb In Br\n2 2 6\ndirect\n0.000000 0.000000 0.000000 Yb\n0.000000 0.000000 0.500000 Yb\n0.250250 0.749750 0.250000 In\n0.749750 0.250250 0.750000 In\n0.632207 0.367793 0.051235 Br\n0.367793 0.632207 0.948765 Br\n0.367793 0.632207 0.551235 Br\n0.632207 0.367793 0.448765 Br\n0.926112 0.073888 0.250000 Br\n0.073888 0.926112 0.750000 Br\n",
"nsites": 10,
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"elements": [
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"In",
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],
"chemical_system": "Br-In-Yb",
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"volume": 332.50457088214387,
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"formula_full": "Yb2 In2 Br6",
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"formula_anonymous": "ABC3",
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"spacegroup": 63
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{
"id": "mp-753816",
"created_at": "2022-09-04T14:41:15.955761Z",
"structure_string": "Na12 Mg2 O8\n1.0\n3.831823 -6.636912 0.000000\n3.831823 6.636912 0.000000\n0.000000 0.000000 5.925682\nNa Mg O\n12 2 8\ndirect\n0.140688 0.859312 0.387040 Na\n0.074707 0.537354 0.711548 Na\n0.140688 0.281375 0.387040 Na\n0.462646 0.925293 0.711548 Na\n0.462646 0.537354 0.711548 Na\n0.281375 0.140688 0.887040 Na\n0.718625 0.859312 0.387040 Na\n0.537354 0.462646 0.211548 Na\n0.537354 0.074707 0.211548 Na\n0.859312 0.718625 0.887040 Na\n0.925293 0.462646 0.211548 Na\n0.859312 0.140688 0.887040 Na\n0.333333 0.666667 0.108387 Mg\n0.666667 0.333333 0.608387 Mg\n0.190349 0.809651 0.998073 O\n0.333333 0.666667 0.442380 O\n0.190349 0.380697 0.998073 O\n0.619303 0.809651 0.998073 O\n0.380697 0.190349 0.498073 O\n0.666667 0.333333 0.942380 O\n0.809651 0.619303 0.498073 O\n0.809651 0.190349 0.498073 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Na",
"Mg",
"O"
],
"chemical_system": "Mg-Na-O",
"density": 2.492935158189093,
"density_atomic": 0.07299327413467008,
"volume": 301.3976323272026,
"volume_molar": 8.250268030023365,
"formula_full": "Na12 Mg2 O8",
"formula_reduced": "Na6MgO4",
"formula_anonymous": "AB4C6",
"energy": -96.52248751,
"energy_per_atom": -4.387385795909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.02648750999998,
"band_gap": 2.0991,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002575,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.374000Z",
"spacegroup": 186
},
{
"id": "mp-1046735",
"created_at": "2022-09-04T14:41:16.456728Z",
"structure_string": "Mg4 Nb4 Sn2 O16\n1.0\n3.060907 10.441811 0.000000\n-3.060907 10.441811 0.000000\n0.000000 0.098207 5.307370\nMg Nb Sn O\n4 4 2 16\ndirect\n0.871056 0.589291 0.255823 Mg\n0.410709 0.128944 0.244177 Mg\n0.128944 0.410709 0.744177 Mg\n0.589291 0.871056 0.755823 Mg\n0.044629 0.700779 0.233562 Nb\n0.299221 0.955371 0.266438 Nb\n0.955371 0.299221 0.766438 Nb\n0.700779 0.044629 0.733562 Nb\n0.694398 0.305602 0.250000 Sn\n0.305602 0.694398 0.750000 Sn\n0.003696 0.828360 0.544401 O\n0.171640 0.996304 0.955599 O\n0.996304 0.171640 0.455599 O\n0.828360 0.003696 0.044401 O\n0.308772 0.553394 0.116127 O\n0.446606 0.691228 0.383873 O\n0.691228 0.446606 0.883873 O\n0.553394 0.308772 0.616127 O\n0.919592 0.695748 0.952838 O\n0.304252 0.080408 0.547162 O\n0.449991 0.156901 0.881786 O\n0.843099 0.550009 0.618214 O\n0.550009 0.843099 0.118214 O\n0.156901 0.449991 0.381786 O\n0.695748 0.919592 0.452838 O\n0.080408 0.304252 0.047162 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Mg",
"Nb",
"Sn",
"O"
],
"chemical_system": "Mg-Nb-O-Sn",
"density": 4.7098206070534125,
"density_atomic": 0.07663691683554168,
"volume": 339.26208247383533,
"volume_molar": 7.858015443031406,
"formula_full": "Mg4 Nb4 Sn2 O16",
"formula_reduced": "Mg2Nb2SnO8",
"formula_anonymous": "AB2C2D8",
"energy": -207.33150115,
"energy_per_atom": -7.974288505769231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.33950115,
"band_gap": 2.2160999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004093,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.718000Z",
"spacegroup": 15
}
]
}