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{
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"results": [
{
"id": "mp-569903",
"created_at": "2022-09-04T14:44:18.467259Z",
"structure_string": "Cs2 Er2 Nb12 Br36\n1.0\n4.974585 -8.616234 0.000000\n4.974585 8.616234 0.000000\n0.000000 0.000000 18.545176\nCs Er Nb Br\n2 2 12 36\ndirect\n0.666667 0.333333 0.750000 Cs\n0.333333 0.666667 0.250000 Cs\n0.333333 0.666667 0.750000 Er\n0.666667 0.333333 0.250000 Er\n0.037877 0.187632 0.934995 Nb\n0.187632 0.037877 0.434995 Nb\n0.149754 0.187632 0.565005 Nb\n0.850246 0.812368 0.434995 Nb\n0.812368 0.962123 0.565005 Nb\n0.962123 0.149754 0.434995 Nb\n0.812368 0.850246 0.934995 Nb\n0.149754 0.962123 0.934995 Nb\n0.850246 0.037877 0.065005 Nb\n0.962123 0.812368 0.065005 Nb\n0.037877 0.850246 0.565005 Nb\n0.187632 0.149754 0.065005 Nb\n0.140359 0.725388 0.000925 Br\n0.045391 0.230339 0.159397 Br\n0.636868 0.549969 0.337410 Br\n0.859641 0.274612 0.999075 Br\n0.725388 0.140359 0.500925 Br\n0.725388 0.585029 0.999075 Br\n0.230339 0.045391 0.659397 Br\n0.414971 0.140359 0.999075 Br\n0.815052 0.769661 0.659397 Br\n0.954609 0.769661 0.840603 Br\n0.769661 0.815052 0.159397 Br\n0.859641 0.585029 0.500925 Br\n0.363132 0.450031 0.662590 Br\n0.913101 0.549969 0.162590 Br\n0.815052 0.045391 0.840603 Br\n0.585029 0.725388 0.499075 Br\n0.086899 0.636868 0.662590 Br\n0.086899 0.450031 0.837410 Br\n0.549969 0.636868 0.837410 Br\n0.140359 0.414971 0.499075 Br\n0.230339 0.184948 0.840603 Br\n0.954609 0.184948 0.659397 Br\n0.274612 0.859641 0.499075 Br\n0.363132 0.913101 0.837410 Br\n0.274612 0.414971 0.000925 Br\n0.045391 0.815052 0.340603 Br\n0.450031 0.363132 0.162590 Br\n0.184948 0.954609 0.159397 Br\n0.769661 0.954609 0.340603 Br\n0.414971 0.274612 0.500925 Br\n0.585029 0.859641 0.000925 Br\n0.184948 0.230339 0.340603 Br\n0.913101 0.363132 0.337410 Br\n0.549969 0.913101 0.662590 Br\n0.636868 0.086899 0.162590 Br\n0.450031 0.086899 0.337410 Br\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Cs",
"Er",
"Nb",
"Br"
],
"chemical_system": "Br-Cs-Er-Nb",
"density": 4.796141476633741,
"density_atomic": 0.032709058810202245,
"volume": 1589.7736557244118,
"volume_molar": 18.41123217560036,
"formula_full": "Cs2 Er2 Nb12 Br36",
"formula_reduced": "CsEr(NbBr3)6",
"formula_anonymous": "ABC6D18",
"energy": -269.77124159,
"energy_per_atom": -5.187908492115384,
"energy_above_hull": null,
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"energy_uncorrected": -250.54724159000003,
"band_gap": 0.6951,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:27.266000Z",
"spacegroup": 163
},
{
"id": "mp-18",
"created_at": "2022-09-04T14:44:18.480501Z",
"structure_string": "Tb2\n1.0\n1.820192 -3.152665 0.000000\n1.820192 3.152665 0.000000\n0.000000 0.000000 5.663585\nTb\n2\ndirect\n0.333333 0.666667 0.250000 Tb\n0.666667 0.333333 0.750000 Tb\n",
"nsites": 2,
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"elements": [
"Tb"
],
"chemical_system": "Tb",
"density": 8.119996172618224,
"density_atomic": 0.03076901195376755,
"volume": 65.00046225095335,
"volume_molar": 19.572096657015376,
"formula_full": "Tb2",
"formula_reduced": "Tb",
"formula_anonymous": "A",
"energy": -9.23090965,
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"energy_uncorrected": -9.23090965,
"band_gap": 0.0,
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"total_magnetization": 0.000713,
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"updated_at": "2021-11-28T01:36:36.991000Z",
"spacegroup": 194
},
{
"id": "mp-10418",
"created_at": "2022-09-04T14:44:18.479490Z",
"structure_string": "Rb2 Sb2 O4\n1.0\n4.699047 4.059627 0.000000\n-4.699047 4.059627 0.000000\n0.000000 3.155868 4.718877\nRb Sb O\n2 2 4\ndirect\n0.642841 0.357159 0.250000 Rb\n0.357159 0.642841 0.750000 Rb\n0.915148 0.084852 0.750000 Sb\n0.084852 0.915148 0.250000 Sb\n0.775757 0.869856 0.212437 O\n0.130144 0.224243 0.287563 O\n0.869856 0.775757 0.712437 O\n0.224243 0.130144 0.787563 O\n",
"nsites": 8,
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"elements": [
"Rb",
"Sb",
"O"
],
"chemical_system": "O-Rb-Sb",
"density": 4.412898991807144,
"density_atomic": 0.044435023358620644,
"volume": 180.03816348726988,
"volume_molar": 13.552689533652895,
"formula_full": "Rb2 Sb2 O4",
"formula_reduced": "RbSbO2",
"formula_anonymous": "ABC2",
"energy": -44.92590328,
"energy_per_atom": -5.61573791,
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"band_gap": 2.2483000000000004,
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"total_magnetization": 4.94e-05,
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"updated_at": "2021-11-28T01:36:37.340000Z",
"spacegroup": 15
},
{
"id": "mp-1237219",
"created_at": "2022-09-04T14:44:18.802310Z",
"structure_string": "Al4 I12 N28\n1.0\n12.908260 0.000000 0.000000\n0.000000 5.620840 0.000000\n0.000000 0.000000 10.628616\nAl I N\n4 12 28\ndirect\n0.788125 0.250000 0.483947 Al\n0.288125 0.250000 0.016053 Al\n0.211875 0.750000 0.516053 Al\n0.711875 0.750000 0.983947 Al\n0.485765 0.250000 0.116740 I\n0.985765 0.250000 0.383260 I\n0.514235 0.750000 0.883260 I\n0.014235 0.750000 0.616740 I\n0.881666 0.250000 0.044825 I\n0.381666 0.250000 0.455175 I\n0.118334 0.750000 0.955175 I\n0.618334 0.750000 0.544825 I\n0.644521 0.250000 0.755354 I\n0.144521 0.250000 0.744646 I\n0.355479 0.750000 0.244646 I\n0.855479 0.750000 0.255354 I\n0.867854 0.250000 0.229971 N\n0.367854 0.250000 0.270029 N\n0.132146 0.750000 0.770029 N\n0.632146 0.750000 0.729971 N\n0.660849 0.250000 0.560931 N\n0.160849 0.250000 0.939069 N\n0.339151 0.750000 0.439069 N\n0.839151 0.750000 0.060931 N\n0.888468 0.461102 0.766658 N\n0.388468 0.038898 0.733342 N\n0.111532 0.961102 0.233342 N\n0.611532 0.538898 0.266658 N\n0.111532 0.538898 0.233342 N\n0.611532 0.961102 0.266658 N\n0.888468 0.038898 0.766658 N\n0.388468 0.461102 0.733342 N\n0.888045 0.011178 0.453584 N\n0.388045 0.488822 0.046416 N\n0.111955 0.511178 0.546416 N\n0.611955 0.988822 0.953584 N\n0.111955 0.988822 0.546416 N\n0.611955 0.511178 0.953584 N\n0.888045 0.488822 0.453584 N\n0.388045 0.011178 0.046416 N\n0.890619 0.250000 0.763527 N\n0.390619 0.250000 0.736473 N\n0.109381 0.750000 0.236473 N\n0.609381 0.750000 0.263527 N\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Al",
"I",
"N"
],
"chemical_system": "Al-I-N",
"density": 4.3560447855704245,
"density_atomic": 0.05705675025900563,
"volume": 771.1620413056245,
"volume_molar": 10.554650821616828,
"formula_full": "Al4 I12 N28",
"formula_reduced": "AlI3N7",
"formula_anonymous": "AB3C7",
"energy": -231.17316069,
"energy_per_atom": -5.2539354702272725,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:26.313000Z",
"spacegroup": 62
},
{
"id": "mp-24447",
"created_at": "2022-09-04T14:44:18.551275Z",
"structure_string": "Fe4 Co4 H72 N24 Cl24\n1.0\n11.399683 0.000000 0.000000\n0.000000 11.399683 0.000000\n0.000000 0.000000 11.399683\nFe Co H N Cl\n4 4 72 24 24\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.099284 0.633059 0.148952 H\n0.599284 0.866941 0.851048 H\n0.900716 0.133059 0.351048 H\n0.866941 0.851048 0.599284 H\n0.351048 0.900716 0.133059 H\n0.851048 0.599284 0.866941 H\n0.633059 0.148952 0.099284 H\n0.148952 0.099284 0.633059 H\n0.133059 0.351048 0.900716 H\n0.366941 0.648952 0.400716 H\n0.648952 0.400716 0.366941 H\n0.400716 0.366941 0.648952 H\n0.900716 0.366941 0.851048 H\n0.400716 0.133059 0.148952 H\n0.099284 0.866941 0.648952 H\n0.133059 0.148952 0.400716 H\n0.648952 0.099284 0.866941 H\n0.148952 0.400716 0.133059 H\n0.366941 0.851048 0.900716 H\n0.851048 0.900716 0.366941 H\n0.866941 0.648952 0.099284 H\n0.633059 0.351048 0.599284 H\n0.351048 0.599284 0.633059 H\n0.599284 0.633059 0.351048 H\n0.184784 0.625644 0.031195 H\n0.684784 0.874356 0.968805 H\n0.815216 0.125644 0.468805 H\n0.874356 0.968805 0.684784 H\n0.468805 0.815216 0.125644 H\n0.968805 0.684784 0.874356 H\n0.625644 0.031195 0.184784 H\n0.211736 0.468290 0.930277 H\n0.031195 0.184784 0.625644 H\n0.374356 0.531195 0.315216 H\n0.531195 0.315216 0.374356 H\n0.315216 0.374356 0.531195 H\n0.815216 0.374356 0.968805 H\n0.315216 0.125644 0.031195 H\n0.184784 0.874356 0.531195 H\n0.125644 0.031195 0.315216 H\n0.531195 0.184784 0.874356 H\n0.031195 0.315216 0.125644 H\n0.374356 0.968805 0.815216 H\n0.968805 0.815216 0.374356 H\n0.874356 0.531195 0.184784 H\n0.625644 0.468805 0.684784 H\n0.468805 0.684784 0.625644 H\n0.684784 0.625644 0.468805 H\n0.069723 0.711736 0.031710 H\n0.569723 0.788264 0.968290 H\n0.930277 0.211736 0.468290 H\n0.788264 0.968290 0.569723 H\n0.468290 0.930277 0.211736 H\n0.968290 0.569723 0.788264 H\n0.711736 0.031710 0.069723 H\n0.031710 0.069723 0.711736 H\n0.569723 0.711736 0.468290 H\n0.468290 0.569723 0.711736 H\n0.711736 0.468290 0.569723 H\n0.788264 0.531710 0.069723 H\n0.968290 0.930277 0.288264 H\n0.288264 0.968290 0.930277 H\n0.031710 0.430277 0.211736 H\n0.531710 0.069723 0.788264 H\n0.211736 0.031710 0.430277 H\n0.069723 0.788264 0.531710 H\n0.430277 0.211736 0.031710 H\n0.930277 0.288264 0.968290 H\n0.430277 0.288264 0.531710 H\n0.531710 0.430277 0.288264 H\n0.288264 0.531710 0.430277 H\n0.125644 0.468805 0.815216 H\n0.098540 0.630493 0.058467 N\n0.598540 0.869507 0.941533 N\n0.901460 0.130493 0.441533 N\n0.869507 0.941533 0.598540 N\n0.441533 0.901460 0.130493 N\n0.941533 0.598540 0.869507 N\n0.630493 0.058467 0.098540 N\n0.058467 0.098540 0.630493 N\n0.130493 0.441533 0.901460 N\n0.369507 0.558467 0.401460 N\n0.558467 0.401460 0.369507 N\n0.401460 0.369507 0.558467 N\n0.901460 0.369507 0.941533 N\n0.401460 0.130493 0.058467 N\n0.098540 0.869507 0.558467 N\n0.130493 0.058467 0.401460 N\n0.558467 0.098540 0.869507 N\n0.058467 0.401460 0.130493 N\n0.369507 0.941533 0.901460 N\n0.941533 0.901460 0.369507 N\n0.869507 0.558467 0.098540 N\n0.630493 0.441533 0.598540 N\n0.441533 0.598540 0.630493 N\n0.598540 0.630493 0.441533 N\n0.429283 0.134428 0.352192 Cl\n0.929283 0.365572 0.647808 Cl\n0.570717 0.634428 0.147808 Cl\n0.365572 0.647808 0.929283 Cl\n0.929283 0.134428 0.147808 Cl\n0.647808 0.929283 0.365572 Cl\n0.134428 0.352192 0.429283 Cl\n0.352192 0.429283 0.134428 Cl\n0.634428 0.147808 0.570717 Cl\n0.865572 0.852192 0.070717 Cl\n0.852192 0.070717 0.865572 Cl\n0.070717 0.865572 0.852192 Cl\n0.570717 0.865572 0.647808 Cl\n0.070717 0.634428 0.352192 Cl\n0.429283 0.365572 0.852192 Cl\n0.634428 0.352192 0.070717 Cl\n0.852192 0.429283 0.365572 Cl\n0.352192 0.070717 0.634428 Cl\n0.865572 0.647808 0.570717 Cl\n0.647808 0.570717 0.865572 Cl\n0.365572 0.852192 0.429283 Cl\n0.134428 0.147808 0.929283 Cl\n0.147808 0.929283 0.134428 Cl\n0.147808 0.570717 0.634428 Cl\n",
"nsites": 128,
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"elements": [
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"Co",
"H",
"N",
"Cl"
],
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"density": 1.9265274952063216,
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"volume": 1481.4204114766917,
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"formula_full": "Fe4 Co4 H72 N24 Cl24",
"formula_reduced": "FeCoH18(NCl)6",
"formula_anonymous": "ABC6D6E18",
"energy": -645.59662699,
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"updated_at": "2021-11-28T01:36:37.814000Z",
"spacegroup": 205
},
{
"id": "mp-608517",
"created_at": "2022-09-04T14:44:18.556647Z",
"structure_string": "Eu4 Sn4 Pt4\n1.0\n4.719568 0.000000 0.000000\n0.000000 7.588647 0.000000\n0.000000 0.000000 8.035091\nEu Sn Pt\n4 4 4\ndirect\n0.750000 0.480581 0.183230 Eu\n0.250000 0.019419 0.683230 Eu\n0.250000 0.519419 0.816770 Eu\n0.750000 0.980581 0.316770 Eu\n0.750000 0.335557 0.575282 Sn\n0.250000 0.664443 0.424718 Sn\n0.250000 0.164443 0.075282 Sn\n0.750000 0.835557 0.924718 Sn\n0.750000 0.705207 0.604700 Pt\n0.250000 0.294793 0.395300 Pt\n0.250000 0.794793 0.104700 Pt\n0.750000 0.205207 0.895300 Pt\n",
"nsites": 12,
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"elements": [
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"Pt"
],
"chemical_system": "Eu-Pt-Sn",
"density": 10.750087847595871,
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"volume": 287.77787327735984,
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"formula_full": "Eu4 Sn4 Pt4",
"formula_reduced": "EuSnPt",
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"energy": -92.55633252,
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"updated_at": "2021-11-28T01:36:27.245000Z",
"spacegroup": 62
},
{
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