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{
"id": "mp-1208452",
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{
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{
"id": "mp-1232129",
"created_at": "2022-09-04T14:46:28.729446Z",
"structure_string": "Er4 Mg2 S8\n1.0\n0.000000 5.560011 5.560011\n5.560011 0.000000 5.560011\n5.560011 5.560011 0.000000\nEr Mg S\n4 2 8\ndirect\n0.125000 0.625000 0.125000 Er\n0.125000 0.125000 0.625000 Er\n0.625000 0.125000 0.125000 Er\n0.125000 0.125000 0.125000 Er\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Mg\n0.880094 0.880094 0.880094 S\n0.359718 0.880094 0.880094 S\n0.880094 0.359718 0.880094 S\n0.880094 0.880094 0.359718 S\n0.369906 0.369906 0.890282 S\n0.369906 0.890282 0.369906 S\n0.890282 0.369906 0.369906 S\n0.369906 0.369906 0.369906 S\n",
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"volume": 343.7612723016366,
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"formula_full": "Er4 Mg2 S8",
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{
"id": "mp-569782",
"created_at": "2022-09-04T14:46:29.923262Z",
"structure_string": "Sr8 Li4 C4 Br12 N8\n1.0\n0.000000 7.381141 7.381141\n7.381141 0.000000 7.381141\n7.381141 7.381141 0.000000\nSr Li C Br N\n8 4 4 12 8\ndirect\n0.789159 0.403614 0.403614 Sr\n0.460841 0.846386 0.846386 Sr\n0.846386 0.846386 0.846386 Sr\n0.403614 0.403614 0.789159 Sr\n0.846386 0.846386 0.460841 Sr\n0.846386 0.460841 0.846386 Sr\n0.403614 0.403614 0.403614 Sr\n0.403614 0.789159 0.403614 Sr\n0.125000 0.125000 0.125000 Li\n0.125000 0.125000 0.625000 Li\n0.625000 0.125000 0.125000 Li\n0.125000 0.625000 0.125000 Li\n0.125000 0.625000 0.625000 C\n0.625000 0.125000 0.625000 C\n0.625000 0.625000 0.125000 C\n0.625000 0.625000 0.625000 C\n0.054055 0.445945 0.445945 Br\n0.804055 0.195945 0.195945 Br\n0.445945 0.054055 0.054055 Br\n0.804055 0.804055 0.195945 Br\n0.054055 0.445945 0.054055 Br\n0.445945 0.054055 0.445945 Br\n0.195945 0.804055 0.804055 Br\n0.195945 0.195945 0.804055 Br\n0.804055 0.195945 0.804055 Br\n0.445945 0.445945 0.054055 Br\n0.195945 0.804055 0.195945 Br\n0.054055 0.054055 0.445945 Br\n0.269840 0.576720 0.576720 N\n0.673280 0.673280 0.980160 N\n0.673280 0.980160 0.673280 N\n0.576720 0.576720 0.576720 N\n0.576720 0.269840 0.576720 N\n0.980160 0.673280 0.673280 N\n0.576720 0.576720 0.269840 N\n0.673280 0.673280 0.673280 N\n",
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"elements": [
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"formula_full": "Sr8 Li4 C4 Br12 N8",
"formula_reduced": "Sr2LiCBr3N2",
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"spacegroup": 227
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{
"id": "mp-1208443",
"created_at": "2022-09-04T14:46:37.668671Z",
"structure_string": "Th8 Mg2\n1.0\n-5.729867 -5.729867 0.000000\n-5.729867 0.000000 -5.729867\n0.000000 -5.729867 -5.729867\nTh Mg\n8 2\ndirect\n0.601947 0.601947 0.601947 Th\n0.194159 0.601947 0.601947 Th\n0.601947 0.194159 0.601947 Th\n0.555841 0.148053 0.148053 Th\n0.148053 0.148053 0.148053 Th\n0.601947 0.601947 0.194159 Th\n0.148053 0.555841 0.148053 Th\n0.148053 0.148053 0.555841 Th\n0.000000 0.000000 0.000000 Mg\n0.750000 0.750000 0.750000 Mg\n",
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"elements": [
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"density": 8.407385487908574,
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"volume": 376.238833953943,
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"formula_full": "Th8 Mg2",
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{
"id": "mp-1193683",
"created_at": "2022-09-04T14:46:28.996610Z",
"structure_string": "Nb16 Co8 C4\n1.0\n0.000000 5.843817 5.843817\n5.843817 0.000000 5.843817\n5.843817 5.843817 0.000000\nNb Co C\n16 8 4\ndirect\n0.125000 0.625000 0.625000 Nb\n0.625000 0.125000 0.625000 Nb\n0.625000 0.625000 0.125000 Nb\n0.625000 0.625000 0.625000 Nb\n0.812741 0.812741 0.187259 Nb\n0.187259 0.187259 0.812741 Nb\n0.812741 0.187259 0.812741 Nb\n0.187259 0.812741 0.187259 Nb\n0.187259 0.812741 0.812741 Nb\n0.812741 0.187259 0.187259 Nb\n0.437259 0.437259 0.062741 Nb\n0.062741 0.062741 0.437259 Nb\n0.437259 0.062741 0.437259 Nb\n0.062741 0.437259 0.062741 Nb\n0.062741 0.437259 0.437259 Nb\n0.437259 0.062741 0.062741 Nb\n0.739529 0.420157 0.420157 Co\n0.420157 0.739529 0.420157 Co\n0.420157 0.420157 0.739529 Co\n0.420157 0.420157 0.420157 Co\n0.510471 0.829843 0.829843 Co\n0.829843 0.510471 0.829843 Co\n0.829843 0.829843 0.510471 Co\n0.829843 0.829843 0.829843 Co\n0.625000 0.125000 0.125000 C\n0.125000 0.625000 0.125000 C\n0.125000 0.125000 0.625000 C\n0.125000 0.125000 0.125000 C\n",
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"formula_full": "Nb16 Co8 C4",
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{
"id": "mp-1209680",
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"structure_string": "Sm2 Hf2 O28\n1.0\n-5.358499 -5.358499 0.000000\n-5.358499 0.000000 -5.358499\n0.000000 -5.358499 -5.358499\nSm Hf O\n2 2 28\ndirect\n0.000000 0.000000 0.000000 Sm\n0.750000 0.750000 0.750000 Sm\n0.500000 0.500000 0.500000 Hf\n0.250000 0.250000 0.250000 Hf\n0.875000 0.875000 0.875000 O\n0.375000 0.875000 0.875000 O\n0.875000 0.375000 0.875000 O\n0.875000 0.875000 0.375000 O\n0.519236 0.519236 0.179119 O\n0.782409 0.179119 0.519236 O\n0.179119 0.782409 0.519236 O\n0.519236 0.179119 0.519236 O\n0.967591 0.230764 0.570881 O\n0.230764 0.230764 0.570881 O\n0.519236 0.519236 0.782409 O\n0.179119 0.519236 0.782409 O\n0.230764 0.570881 0.230764 O\n0.967591 0.570881 0.230764 O\n0.782409 0.519236 0.179119 O\n0.230764 0.967591 0.230764 O\n0.570881 0.967591 0.230764 O\n0.519236 0.782409 0.519236 O\n0.570881 0.230764 0.967591 O\n0.230764 0.230764 0.967591 O\n0.179119 0.519236 0.519236 O\n0.519236 0.179119 0.782409 O\n0.782409 0.519236 0.519236 O\n0.519236 0.782409 0.179119 O\n0.230764 0.570881 0.967591 O\n0.570881 0.230764 0.230764 O\n0.230764 0.967591 0.570881 O\n0.967591 0.230764 0.230764 O\n",
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{
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{
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{
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"structure_string": "Ca2 Co4 O8\n1.0\n0.000000 4.239199 4.239199\n4.239199 0.000000 4.239199\n4.239199 4.239199 0.000000\nCa Co O\n2 4 8\ndirect\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Ca\n0.625000 0.625000 0.625000 Co\n0.125000 0.625000 0.625000 Co\n0.625000 0.625000 0.125000 Co\n0.625000 0.125000 0.625000 Co\n0.396221 0.811336 0.396221 O\n0.853779 0.853779 0.438664 O\n0.853779 0.853779 0.853779 O\n0.438664 0.853779 0.853779 O\n0.396221 0.396221 0.396221 O\n0.811336 0.396221 0.396221 O\n0.853779 0.438664 0.853779 O\n0.396221 0.396221 0.811336 O\n",
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{
"id": "mp-770107",
"created_at": "2022-09-04T14:46:31.307134Z",
"structure_string": "Fe4 Cu2 O8\n1.0\n-3.019676 3.019925 4.214146\n3.019838 -3.019753 4.214138\n3.019906 3.019983 -4.214022\nFe Cu O\n4 2 8\ndirect\n0.874976 0.624990 0.249980 Fe\n0.375002 0.125025 0.750011 Fe\n0.375012 0.624991 0.249985 Fe\n0.375008 0.624996 0.750023 Fe\n0.000005 0.999999 0.999999 Cu\n0.749987 0.250006 0.500001 Cu\n0.611137 0.383324 0.227804 O\n0.616674 0.844463 0.227793 O\n0.616670 0.388865 0.772194 O\n0.133314 0.405473 0.272169 O\n0.138843 0.866687 0.272154 O\n0.155534 0.383331 0.772209 O\n0.594531 0.866693 0.727839 O\n0.133308 0.861156 0.727839 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Fe",
"Cu",
"O"
],
"chemical_system": "Cu-Fe-O",
"density": 5.168246862266716,
"density_atomic": 0.09106888442270641,
"volume": 153.72978475301656,
"volume_molar": 6.612731448479769,
"formula_full": "Fe4 Cu2 O8",
"formula_reduced": "Fe2CuO4",
"formula_anonymous": "AB2C4",
"energy": -101.36342529,
"energy_per_atom": -7.240244663571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.84342529,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9975658,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.581000Z",
"spacegroup": 227
},
{
"id": "mp-568621",
"created_at": "2022-09-04T14:46:32.272937Z",
"structure_string": "Mg16 B2 Rh8\n1.0\n0.000000 6.120153 6.120153\n6.120153 0.000000 6.120153\n6.120153 6.120153 0.000000\nMg B Rh\n16 2 8\ndirect\n0.949379 0.949379 0.550621 Mg\n0.300621 0.699379 0.300621 Mg\n0.699379 0.300621 0.699379 Mg\n0.300621 0.300621 0.699379 Mg\n0.699379 0.300621 0.300621 Mg\n0.699379 0.699379 0.300621 Mg\n0.125000 0.125000 0.625000 Mg\n0.949379 0.550621 0.550621 Mg\n0.550621 0.949379 0.949379 Mg\n0.550621 0.949379 0.550621 Mg\n0.125000 0.625000 0.125000 Mg\n0.550621 0.550621 0.949379 Mg\n0.949379 0.550621 0.949379 Mg\n0.125000 0.125000 0.125000 Mg\n0.625000 0.125000 0.125000 Mg\n0.300621 0.699379 0.699379 Mg\n0.250000 0.250000 0.250000 B\n0.000000 0.000000 0.000000 B\n0.904209 0.904209 0.904209 Rh\n0.904209 0.287374 0.904209 Rh\n0.287374 0.904209 0.904209 Rh\n0.345791 0.345791 0.962626 Rh\n0.962626 0.345791 0.345791 Rh\n0.904209 0.904209 0.287374 Rh\n0.345791 0.962626 0.345791 Rh\n0.345791 0.345791 0.345791 Rh\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Mg",
"B",
"Rh"
],
"chemical_system": "B-Mg-Rh",
"density": 4.468461509078224,
"density_atomic": 0.056709590883202286,
"volume": 458.4762399987857,
"volume_molar": 10.619263278416266,
"formula_full": "Mg16 B2 Rh8",
"formula_reduced": "Mg8BRh4",
"formula_anonymous": "AB4C8",
"energy": -109.20287535,
"energy_per_atom": -4.200110590384615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.20287535,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003571,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.952000Z",
"spacegroup": 227
}
]
}