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{
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{
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{
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"structure_string": "Al2 Cu4 O8\n1.0\n0.000000 4.123472 4.123472\n4.123472 0.000000 4.123472\n4.123472 4.123472 0.000000\nAl Cu O\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Al\n0.500000 0.500000 0.500000 Al\n0.125000 0.125000 0.625000 Cu\n0.125000 0.125000 0.125000 Cu\n0.125000 0.625000 0.125000 Cu\n0.625000 0.125000 0.125000 Cu\n0.876958 0.369127 0.876958 O\n0.880873 0.373042 0.373042 O\n0.373042 0.373042 0.880873 O\n0.373042 0.373042 0.373042 O\n0.369127 0.876958 0.876958 O\n0.373042 0.880873 0.373042 O\n0.876958 0.876958 0.369127 O\n0.876958 0.876958 0.876958 O\n",
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"formula_full": "Al2 Cu4 O8",
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{
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"structure_string": "Nd2 Co4\n1.0\n0.000000 3.637512 3.637512\n3.637512 0.000000 3.637512\n3.637512 3.637512 0.000000\nNd Co\n2 4\ndirect\n0.250000 0.250000 0.250000 Nd\n0.000000 0.000000 0.000000 Nd\n0.625000 0.625000 0.125000 Co\n0.625000 0.125000 0.625000 Co\n0.125000 0.625000 0.625000 Co\n0.625000 0.625000 0.625000 Co\n",
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{
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"created_at": "2022-09-04T14:45:56.801598Z",
"structure_string": "Sm2 Al40 Cr4\n1.0\n0.000000 7.209421 7.209421\n7.209421 0.000000 7.209421\n7.209421 7.209421 0.000000\nSm Al Cr\n2 40 4\ndirect\n0.500000 0.500000 0.500000 Sm\n0.750000 0.750000 0.750000 Sm\n0.863001 0.863001 0.136999 Al\n0.136999 0.136999 0.863001 Al\n0.863001 0.136999 0.863001 Al\n0.136999 0.863001 0.136999 Al\n0.136999 0.863001 0.863001 Al\n0.863001 0.136999 0.136999 Al\n0.386999 0.386999 0.113001 Al\n0.113001 0.113001 0.386999 Al\n0.386999 0.113001 0.386999 Al\n0.113001 0.386999 0.113001 Al\n0.113001 0.386999 0.386999 Al\n0.386999 0.113001 0.113001 Al\n0.568198 0.298444 0.298444 Al\n0.298444 0.568198 0.834913 Al\n0.298444 0.834913 0.568198 Al\n0.834913 0.298444 0.298444 Al\n0.298444 0.298444 0.568198 Al\n0.568198 0.834913 0.298444 Al\n0.834913 0.568198 0.298444 Al\n0.298444 0.298444 0.834913 Al\n0.298444 0.568198 0.298444 Al\n0.834913 0.298444 0.568198 Al\n0.568198 0.298444 0.834913 Al\n0.298444 0.834913 0.298444 Al\n0.681802 0.951556 0.951556 Al\n0.951556 0.681802 0.415087 Al\n0.951556 0.415087 0.681802 Al\n0.415087 0.951556 0.951556 Al\n0.951556 0.951556 0.681802 Al\n0.681802 0.415087 0.951556 Al\n0.415087 0.681802 0.951556 Al\n0.951556 0.951556 0.415087 Al\n0.951556 0.681802 0.951556 Al\n0.415087 0.951556 0.681802 Al\n0.681802 0.951556 0.415087 Al\n0.951556 0.415087 0.951556 Al\n0.125000 0.625000 0.625000 Al\n0.625000 0.125000 0.625000 Al\n0.625000 0.625000 0.125000 Al\n0.625000 0.625000 0.625000 Al\n0.625000 0.125000 0.125000 Cr\n0.125000 0.625000 0.125000 Cr\n0.125000 0.125000 0.625000 Cr\n0.125000 0.125000 0.125000 Cr\n",
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"formula_full": "Sm2 Al40 Cr4",
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{
"id": "mp-5050",
"created_at": "2022-09-04T14:45:57.198016Z",
"structure_string": "Rb2 Os4 O12\n1.0\n0.000000 5.121566 5.121566\n5.121566 0.000000 5.121566\n5.121566 5.121566 0.000000\nRb Os O\n2 4 12\ndirect\n0.000000 0.000000 0.000000 Rb\n0.250000 0.250000 0.250000 Rb\n0.125000 0.625000 0.625000 Os\n0.625000 0.625000 0.625000 Os\n0.625000 0.125000 0.625000 Os\n0.625000 0.625000 0.125000 Os\n0.560033 0.939967 0.560033 O\n0.310033 0.689967 0.310033 O\n0.560033 0.560033 0.939967 O\n0.939967 0.560033 0.560033 O\n0.560033 0.939967 0.939967 O\n0.939967 0.939967 0.560033 O\n0.939967 0.560033 0.939967 O\n0.689967 0.310033 0.310033 O\n0.310033 0.689967 0.689967 O\n0.689967 0.310033 0.689967 O\n0.310033 0.310033 0.689967 O\n0.689967 0.689967 0.310033 O\n",
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{
"id": "mp-1232178",
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"structure_string": "Eu2 S4\n1.0\n-3.974355 -3.974248 -0.002242\n-3.977815 0.001218 -3.977702\n0.002267 -3.978756 -3.978750\nEu S\n2 4\ndirect\n0.750000 0.749997 0.749999 Eu\n0.000000 0.000003 0.000001 Eu\n0.875000 0.375000 0.375000 S\n0.375000 0.875000 0.375000 S\n0.375000 0.375000 0.875000 S\n0.375000 0.375000 0.375000 S\n",
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{
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{
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{
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"structure_string": "Hf16 Mn8\n1.0\n0.000000 6.001789 6.001789\n6.001789 0.000000 6.001789\n6.001789 6.001789 0.000000\nHf Mn\n16 8\ndirect\n0.125000 0.625000 0.625000 Hf\n0.625000 0.125000 0.625000 Hf\n0.625000 0.625000 0.125000 Hf\n0.625000 0.625000 0.625000 Hf\n0.810929 0.810929 0.189071 Hf\n0.189071 0.189071 0.810929 Hf\n0.810929 0.189071 0.810929 Hf\n0.189071 0.810929 0.189071 Hf\n0.189071 0.810929 0.810929 Hf\n0.810929 0.189071 0.189071 Hf\n0.439071 0.439071 0.060929 Hf\n0.060929 0.060929 0.439071 Hf\n0.439071 0.060929 0.439071 Hf\n0.060929 0.439071 0.060929 Hf\n0.060929 0.439071 0.439071 Hf\n0.439071 0.060929 0.060929 Hf\n0.755509 0.414830 0.414830 Mn\n0.414830 0.755509 0.414830 Mn\n0.414830 0.414830 0.755509 Mn\n0.414830 0.414830 0.414830 Mn\n0.494491 0.835170 0.835170 Mn\n0.835170 0.494491 0.835170 Mn\n0.835170 0.835170 0.494491 Mn\n0.835170 0.835170 0.835170 Mn\n",
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{
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"band_gap": 3.7211,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027444,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.086000Z",
"spacegroup": 227
},
{
"id": "mp-1194250",
"created_at": "2022-09-04T14:45:58.112328Z",
"structure_string": "Nb12 Cr12 N4\n1.0\n0.000000 5.751123 5.751123\n5.751123 0.000000 5.751123\n5.751123 5.751123 0.000000\nNb Cr N\n12 12 4\ndirect\n0.806779 0.806779 0.193221 Nb\n0.193221 0.193221 0.806779 Nb\n0.806779 0.193221 0.806779 Nb\n0.193221 0.806779 0.193221 Nb\n0.193221 0.806779 0.806779 Nb\n0.806779 0.193221 0.193221 Nb\n0.443221 0.443221 0.056779 Nb\n0.056779 0.056779 0.443221 Nb\n0.443221 0.056779 0.443221 Nb\n0.056779 0.443221 0.056779 Nb\n0.056779 0.443221 0.443221 Nb\n0.443221 0.056779 0.056779 Nb\n0.125000 0.625000 0.625000 Cr\n0.625000 0.125000 0.625000 Cr\n0.625000 0.625000 0.125000 Cr\n0.625000 0.625000 0.625000 Cr\n0.734418 0.421861 0.421861 Cr\n0.421861 0.734418 0.421861 Cr\n0.421861 0.421861 0.734418 Cr\n0.421861 0.421861 0.421861 Cr\n0.515582 0.828139 0.828139 Cr\n0.828139 0.515582 0.828139 Cr\n0.828139 0.828139 0.515582 Cr\n0.828139 0.828139 0.828139 Cr\n0.625000 0.125000 0.125000 N\n0.125000 0.625000 0.125000 N\n0.125000 0.125000 0.625000 N\n0.125000 0.125000 0.125000 N\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Nb",
"Cr",
"N"
],
"chemical_system": "Cr-N-Nb",
"density": 7.834131920712316,
"density_atomic": 0.07359868717903512,
"volume": 380.4415686367829,
"volume_molar": 8.182402418878244,
"formula_full": "Nb12 Cr12 N4",
"formula_reduced": "Nb3Cr3N",
"formula_anonymous": "AB3C3",
"energy": -282.26326214,
"energy_per_atom": -10.080830790714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -280.81926214,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0192351,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:14.676000Z",
"spacegroup": 227
}
]
}