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{
"count": 146323,
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"results": [
{
"id": "mp-771832",
"created_at": "2022-09-04T14:41:32.687023Z",
"structure_string": "Li4 Ti6 Sn2 O16\n1.0\n2.995159 -5.187768 0.000000\n2.995159 5.187768 0.000000\n0.000000 0.000000 10.034157\nLi Ti Sn O\n4 6 2 16\ndirect\n0.333333 0.666667 0.896316 Li\n0.000000 0.000000 0.993167 Li\n0.000000 0.000000 0.493167 Li\n0.666667 0.333333 0.396316 Li\n0.169742 0.830258 0.214862 Ti\n0.660517 0.830258 0.214862 Ti\n0.339483 0.169742 0.714862 Ti\n0.830258 0.169742 0.714862 Ti\n0.169742 0.339483 0.214862 Ti\n0.830258 0.660517 0.714862 Ti\n0.333333 0.666667 0.491207 Sn\n0.666667 0.333333 0.991207 Sn\n0.158910 0.841090 0.601277 O\n0.033660 0.516830 0.335617 O\n0.333333 0.666667 0.106502 O\n0.000000 0.000000 0.311215 O\n0.000000 0.000000 0.811215 O\n0.158910 0.317820 0.601277 O\n0.483170 0.966340 0.335617 O\n0.483170 0.516830 0.335617 O\n0.317820 0.158910 0.101277 O\n0.682180 0.841090 0.601277 O\n0.516830 0.483170 0.835617 O\n0.516830 0.033660 0.835617 O\n0.666667 0.333333 0.606502 O\n0.841090 0.682180 0.101277 O\n0.966340 0.483170 0.835617 O\n0.841090 0.158910 0.101277 O\n",
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"volume": 311.8252762149324,
"volume_molar": 6.706627521043581,
"formula_full": "Li4 Ti6 Sn2 O16",
"formula_reduced": "Li2Ti3SnO8",
"formula_anonymous": "AB2C3D8",
"energy": -223.65403279,
"energy_per_atom": -7.9876440282142855,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:25.437000Z",
"spacegroup": 186
},
{
"id": "mp-1028607",
"created_at": "2022-09-04T14:41:30.067194Z",
"structure_string": "Te4 Mo1 W3 Se4\n1.0\n1.720036 -2.979189 0.000000\n1.720036 2.979189 0.000000\n0.000000 0.000000 39.160154\nTe Mo W Se\n4 1 3 4\ndirect\n0.333333 0.666667 0.705155 Te\n0.666667 0.333333 0.046308 Te\n0.666667 0.333333 0.141561 Te\n0.333333 0.666667 0.609910 Te\n0.666667 0.333333 0.281801 Mo\n0.333333 0.666667 0.093917 W\n0.333333 0.666667 0.469634 W\n0.666667 0.333333 0.657537 W\n0.333333 0.666667 0.323597 Se\n0.666667 0.333333 0.427750 Se\n0.666667 0.333333 0.511546 Se\n0.333333 0.666667 0.240031 Se\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Te",
"Mo",
"W",
"Se"
],
"chemical_system": "Mo-Se-Te-W",
"density": 6.097449355680383,
"density_atomic": 0.029900005409161802,
"volume": 401.33772003676705,
"volume_molar": 20.1409353529907,
"formula_full": "Te4 Mo1 W3 Se4",
"formula_reduced": "Te4MoW3Se4",
"formula_anonymous": "AB3C4D4",
"energy": -83.67194764999999,
"energy_per_atom": -6.972662304166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.09594765,
"band_gap": 1.3314,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.39e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.754000Z",
"spacegroup": 156
},
{
"id": "mp-770686",
"created_at": "2022-09-04T14:41:23.761505Z",
"structure_string": "Li12 Mn4 Al8 O24\n1.0\n5.600107 0.000000 0.000000\n0.000000 9.788297 0.000000\n0.000000 6.493407 9.251723\nLi Mn Al O\n12 4 8 24\ndirect\n0.244441 0.426126 0.963676 Li\n0.002497 0.245091 0.235606 Li\n0.744441 0.573874 0.536324 Li\n0.753329 0.078566 0.134190 Li\n0.497503 0.245091 0.735606 Li\n0.253329 0.921434 0.365810 Li\n0.746671 0.078566 0.634190 Li\n0.502497 0.754909 0.264394 Li\n0.246671 0.921434 0.865810 Li\n0.255559 0.426126 0.463676 Li\n0.997503 0.754909 0.764394 Li\n0.755559 0.573874 0.036324 Li\n0.502582 0.248142 0.243441 Mn\n0.997418 0.248142 0.743441 Mn\n0.002582 0.751858 0.256559 Mn\n0.497418 0.751858 0.756559 Mn\n0.236336 0.623847 0.605266 Al\n0.736336 0.376153 0.894734 Al\n0.741591 0.872942 0.478242 Al\n0.241591 0.127058 0.021758 Al\n0.758409 0.872942 0.978242 Al\n0.258409 0.127058 0.521758 Al\n0.263664 0.623847 0.105266 Al\n0.763664 0.376153 0.394734 Al\n0.722028 0.572528 0.867424 O\n0.243364 0.611493 0.767935 O\n0.493452 0.742069 0.498501 O\n0.993452 0.257931 0.001499 O\n0.743364 0.388507 0.732065 O\n0.747118 0.892808 0.624421 O\n0.493920 0.246832 0.012994 O\n0.222028 0.427472 0.632576 O\n0.724393 0.067298 0.308384 O\n0.224393 0.932702 0.191616 O\n0.993920 0.753168 0.487006 O\n0.247118 0.107192 0.875579 O\n0.752882 0.892808 0.124421 O\n0.006080 0.246832 0.512994 O\n0.775607 0.067298 0.808384 O\n0.275607 0.932702 0.691616 O\n0.777972 0.572528 0.367424 O\n0.506080 0.753168 0.987006 O\n0.252882 0.107192 0.375579 O\n0.256636 0.611493 0.267935 O\n0.006548 0.742069 0.998501 O\n0.506548 0.257931 0.501499 O\n0.756636 0.388507 0.232065 O\n0.277972 0.427472 0.132576 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Li-Mn-O",
"density": 2.9563377589620146,
"density_atomic": 0.09464880880764524,
"volume": 507.13791969162963,
"volume_molar": 6.3626165356595195,
"formula_full": "Li12 Mn4 Al8 O24",
"formula_reduced": "Li3MnAl2O6",
"formula_anonymous": "AB2C3D6",
"energy": -337.9967446,
"energy_per_atom": -7.041598845833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -314.8367446,
"band_gap": 1.9171,
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"is_magnetic": true,
"total_magnetization": 16.0065351,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.446000Z",
"spacegroup": 14
},
{
"id": "mp-753457",
"created_at": "2022-09-04T14:41:21.186055Z",
"structure_string": "Li4 Mn3 O1 F11\n1.0\n5.780169 0.000000 0.000000\n-0.807074 6.065084 0.000000\n-0.910250 -1.050054 6.003478\nLi Mn O F\n4 3 1 11\ndirect\n0.990261 0.996964 0.021998 Li\n0.122043 0.602236 0.326375 Li\n0.293238 0.094005 0.607253 Li\n0.418320 0.727921 0.862967 Li\n0.595759 0.363161 0.151178 Mn\n0.712941 0.865370 0.405697 Mn\n0.896779 0.418052 0.682871 Mn\n0.775771 0.571608 0.406491 O\n0.903375 0.297072 0.111779 F\n0.688109 0.845118 0.076891 F\n0.352290 0.542677 0.147111 F\n0.899423 0.102242 0.712339 F\n0.593564 0.151929 0.396924 F\n0.460245 0.817294 0.579858 F\n0.064764 0.925159 0.352106 F\n0.625100 0.449338 0.804331 F\n0.170996 0.391219 0.562330 F\n0.374848 0.128902 0.952623 F\n0.062172 0.709732 0.838877 F\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.294486068070832,
"density_atomic": 0.0902762105743911,
"volume": 210.46519209336176,
"volume_molar": 6.670794799298229,
"formula_full": "Li4 Mn3 O1 F11",
"formula_reduced": "Li4Mn3OF11",
"formula_anonymous": "AB3C4D11",
"energy": -114.81249727,
"energy_per_atom": -6.042763014210526,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -104.03949726999998,
"band_gap": 1.4098000000000002,
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"is_magnetic": true,
"total_magnetization": 12.0000874,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.641000Z",
"spacegroup": 1
},
{
"id": "mp-1518614",
"created_at": "2022-09-04T14:41:23.764151Z",
"structure_string": "Ca2 Nb1 In1 O6\n1.0\n0.000000 -4.099742 -4.099742\n4.099742 -0.000000 -4.099742\n4.099742 -4.099742 0.000000\nCa Nb In O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 -0.000000 In\n0.742317 0.257683 0.257683 O\n0.257683 0.742317 0.742317 O\n0.742317 0.257683 0.742317 O\n0.257683 0.742317 0.257683 O\n0.742317 0.742317 0.257683 O\n0.257683 0.257683 0.742317 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ca",
"Nb",
"In",
"O"
],
"chemical_system": "Ca-In-Nb-O",
"density": 4.625315519089512,
"density_atomic": 0.07256052612766876,
"volume": 137.81597975744006,
"volume_molar": 8.299472290766147,
"formula_full": "Ca2 Nb1 In1 O6",
"formula_reduced": "Ca2NbInO6",
"formula_anonymous": "ABC2D6",
"energy": -74.66501911,
"energy_per_atom": -7.466501911,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -70.54301911,
"band_gap": 3.4632,
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"is_magnetic": false,
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"updated_at": "2021-11-28T01:35:26.450000Z",
"spacegroup": 225
},
{
"id": "mp-774907",
"created_at": "2022-09-04T14:41:32.077690Z",
"structure_string": "K1 Li1 Zn1 S2\n1.0\n-1.990213 1.990213 6.667880\n1.990213 -1.990213 6.667880\n1.990213 1.990213 -6.667880\nK Li Zn S\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.750000 0.250000 0.500000 Li\n0.250000 0.750000 0.500000 Zn\n0.648143 0.648143 0.000000 S\n0.351857 0.351857 0.000000 S\n",
"nsites": 5,
"nelements": 4,
"elements": [
"K",
"Li",
"Zn",
"S"
],
"chemical_system": "K-Li-S-Zn",
"density": 2.7597710406679132,
"density_atomic": 0.04732854139155374,
"volume": 105.644498076425,
"volume_molar": 12.724120758715614,
"formula_full": "K1 Li1 Zn1 S2",
"formula_reduced": "KLiZnS2",
"formula_anonymous": "ABCD2",
"energy": -19.1787223,
"energy_per_atom": -3.83574446,
"energy_above_hull": null,
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"energy_uncorrected": -18.1727223,
"band_gap": 2.4361,
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"total_magnetization": 6.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.671000Z",
"spacegroup": 119
},
{
"id": "mp-720847",
"created_at": "2022-09-04T14:41:24.269033Z",
"structure_string": "B12 H24 N12 Cl24\n1.0\n8.282426 0.000000 0.000000\n0.000000 10.457491 0.000000\n0.000000 0.000000 12.252770\nB H N Cl\n12 24 12 24\ndirect\n0.793362 0.539141 0.250000 B\n0.706638 0.039141 0.250000 B\n0.206638 0.460859 0.750000 B\n0.293362 0.960859 0.750000 B\n0.033148 0.666495 0.137594 B\n0.466852 0.166495 0.362406 B\n0.966852 0.333505 0.637594 B\n0.533148 0.833505 0.862406 B\n0.966852 0.333505 0.862406 B\n0.533148 0.833505 0.637594 B\n0.033148 0.666495 0.362406 B\n0.466852 0.166495 0.137594 B\n0.023490 0.824077 0.250000 H\n0.476510 0.324077 0.250000 H\n0.976510 0.175923 0.750000 H\n0.523490 0.675923 0.750000 H\n0.198731 0.752705 0.250000 H\n0.301269 0.252705 0.250000 H\n0.801269 0.247295 0.750000 H\n0.698731 0.747295 0.750000 H\n0.776249 0.688847 0.131894 H\n0.723751 0.188847 0.368106 H\n0.223751 0.311153 0.631894 H\n0.276249 0.811153 0.868106 H\n0.223751 0.311153 0.868106 H\n0.276249 0.811153 0.631894 H\n0.776249 0.688847 0.368106 H\n0.723751 0.188847 0.131894 H\n0.836377 0.554401 0.078378 H\n0.663623 0.054401 0.421622 H\n0.163623 0.445599 0.578378 H\n0.336377 0.945599 0.921622 H\n0.163623 0.445599 0.921622 H\n0.336377 0.945599 0.578378 H\n0.836377 0.554401 0.421622 H\n0.663623 0.054401 0.078378 H\n0.076933 0.734006 0.250000 N\n0.423067 0.234006 0.250000 N\n0.923067 0.265994 0.750000 N\n0.576933 0.765994 0.750000 N\n0.853982 0.613165 0.145344 N\n0.646018 0.113165 0.354656 N\n0.146018 0.386835 0.645344 N\n0.353982 0.886835 0.854656 N\n0.146018 0.386835 0.854656 N\n0.353982 0.886835 0.645344 N\n0.853982 0.613165 0.354656 N\n0.646018 0.113165 0.145344 N\n0.178078 0.537746 0.106842 Cl\n0.321922 0.037746 0.393158 Cl\n0.821922 0.462254 0.606842 Cl\n0.678078 0.962254 0.893158 Cl\n0.821922 0.462254 0.893158 Cl\n0.678078 0.962254 0.606842 Cl\n0.178078 0.537746 0.393158 Cl\n0.321922 0.037746 0.106842 Cl\n0.034347 0.789561 0.029008 Cl\n0.465653 0.289561 0.470992 Cl\n0.965653 0.210439 0.529008 Cl\n0.534347 0.710439 0.970992 Cl\n0.965653 0.210439 0.970992 Cl\n0.534347 0.710439 0.529008 Cl\n0.034347 0.789561 0.470992 Cl\n0.465653 0.289561 0.029008 Cl\n0.868113 0.372770 0.250000 Cl\n0.631887 0.872770 0.250000 Cl\n0.131887 0.627230 0.750000 Cl\n0.368113 0.127230 0.750000 Cl\n0.568591 0.542329 0.250000 Cl\n0.931409 0.042329 0.250000 Cl\n0.431409 0.457671 0.750000 Cl\n0.068591 0.957671 0.750000 Cl\n",
"nsites": 72,
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"elements": [
"B",
"H",
"N",
"Cl"
],
"chemical_system": "B-Cl-H-N",
"density": 1.835191828687275,
"density_atomic": 0.06784426647490711,
"volume": 1061.2540121814116,
"volume_molar": 8.876418115932243,
"formula_full": "B12 H24 N12 Cl24",
"formula_reduced": "BH2NCl2",
"formula_anonymous": "ABC2D2",
"energy": -385.01605147,
"energy_per_atom": -5.347445159305555,
"energy_above_hull": null,
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"energy_uncorrected": -365.94805147,
"band_gap": 5.8178,
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"updated_at": "2021-11-28T01:35:27.894000Z",
"spacegroup": 62
},
{
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