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{
"id": "mp-1077706",
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{
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{
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"structure_string": "Sm2 Al40 V4\n1.0\n0.000000 7.275729 7.275729\n7.275729 0.000000 7.275729\n7.275729 7.275729 0.000000\nSm Al V\n2 40 4\ndirect\n0.500000 0.500000 0.500000 Sm\n0.750000 0.750000 0.750000 Sm\n0.862600 0.862600 0.137400 Al\n0.137400 0.137400 0.862600 Al\n0.862600 0.137400 0.862600 Al\n0.137400 0.862600 0.137400 Al\n0.137400 0.862600 0.862600 Al\n0.862600 0.137400 0.137400 Al\n0.387400 0.387400 0.112600 Al\n0.112600 0.112600 0.387400 Al\n0.387400 0.112600 0.387400 Al\n0.112600 0.387400 0.112600 Al\n0.112600 0.387400 0.387400 Al\n0.387400 0.112600 0.112600 Al\n0.568747 0.299184 0.299184 Al\n0.299184 0.568747 0.832886 Al\n0.299184 0.832886 0.568747 Al\n0.832886 0.299184 0.299184 Al\n0.299184 0.299184 0.568747 Al\n0.568747 0.832886 0.299184 Al\n0.832886 0.568747 0.299184 Al\n0.299184 0.299184 0.832886 Al\n0.299184 0.568747 0.299184 Al\n0.832886 0.299184 0.568747 Al\n0.568747 0.299184 0.832886 Al\n0.299184 0.832886 0.299184 Al\n0.681253 0.950816 0.950816 Al\n0.950816 0.681253 0.417114 Al\n0.950816 0.417114 0.681253 Al\n0.417114 0.950816 0.950816 Al\n0.950816 0.950816 0.681253 Al\n0.681253 0.417114 0.950816 Al\n0.417114 0.681253 0.950816 Al\n0.950816 0.950816 0.417114 Al\n0.950816 0.681253 0.950816 Al\n0.417114 0.950816 0.681253 Al\n0.681253 0.950816 0.417114 Al\n0.950816 0.417114 0.950816 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 V\n0.125000 0.625000 0.125000 V\n0.125000 0.125000 0.625000 V\n0.125000 0.125000 0.125000 V\n",
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"formula_full": "Sm2 Al40 V4",
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{
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"created_at": "2022-09-04T14:43:42.893793Z",
"structure_string": "Hf12 Zn12 N4\n1.0\n0.000000 6.021332 6.021332\n6.021332 0.000000 6.021332\n6.021332 6.021332 0.000000\nHf Zn N\n12 12 4\ndirect\n0.815041 0.184959 0.184959 Hf\n0.184959 0.815041 0.184959 Hf\n0.815041 0.815041 0.184959 Hf\n0.184959 0.815041 0.815041 Hf\n0.815041 0.184959 0.815041 Hf\n0.184959 0.184959 0.815041 Hf\n0.434959 0.065041 0.065041 Hf\n0.065041 0.434959 0.065041 Hf\n0.434959 0.434959 0.065041 Hf\n0.065041 0.434959 0.434959 Hf\n0.434959 0.065041 0.434959 Hf\n0.065041 0.065041 0.434959 Hf\n0.417366 0.417366 0.747901 Zn\n0.417366 0.417366 0.417366 Zn\n0.747901 0.417366 0.417366 Zn\n0.417366 0.747901 0.417366 Zn\n0.832634 0.832634 0.502099 Zn\n0.832634 0.832634 0.832634 Zn\n0.502099 0.832634 0.832634 Zn\n0.832634 0.502099 0.832634 Zn\n0.625000 0.625000 0.125000 Zn\n0.625000 0.625000 0.625000 Zn\n0.125000 0.625000 0.625000 Zn\n0.625000 0.125000 0.625000 Zn\n0.125000 0.125000 0.625000 N\n0.125000 0.125000 0.125000 N\n0.625000 0.125000 0.125000 N\n0.125000 0.625000 0.125000 N\n",
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"volume": 436.62411336649745,
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"formula_full": "Hf12 Zn12 N4",
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{
"id": "mp-19256",
"created_at": "2022-09-04T14:43:44.159919Z",
"structure_string": "Er4 Mn4 O14\n1.0\n6.112577 0.000000 3.529098\n2.037526 5.762993 3.529098\n0.000000 0.000000 7.058196\nEr Mn O\n4 4 14\ndirect\n0.500000 0.000000 0.500000 Er\n0.000000 0.500000 0.500001 Er\n0.500000 0.500000 0.000000 Er\n0.500000 0.500000 0.500000 Er\n0.000000 0.500000 0.000001 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.331666 0.918334 0.918333 O\n0.081667 0.668334 0.668333 O\n0.918332 0.331667 0.918333 O\n0.918332 0.918334 0.331667 O\n0.331666 0.331667 0.918333 O\n0.331666 0.918334 0.331667 O\n0.081667 0.668334 0.081667 O\n0.668333 0.081667 0.668333 O\n0.375000 0.375001 0.375000 O\n0.624999 0.625000 0.625000 O\n0.918332 0.331667 0.331667 O\n0.668333 0.081667 0.081667 O\n0.081667 0.081667 0.668333 O\n0.668333 0.668334 0.081667 O\n",
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{
"id": "mp-571084",
"created_at": "2022-09-04T14:43:44.907061Z",
"structure_string": "Mn4 Br8\n1.0\n0.000000 5.542110 5.542110\n5.542110 0.000000 5.542110\n5.542110 5.542110 0.000000\nMn Br\n4 8\ndirect\n0.625000 0.125000 0.125000 Mn\n0.125000 0.125000 0.125000 Mn\n0.125000 0.125000 0.625000 Mn\n0.125000 0.625000 0.125000 Mn\n0.369341 0.369341 0.369341 Br\n0.369341 0.369341 0.891978 Br\n0.880659 0.880659 0.880659 Br\n0.880659 0.880659 0.358022 Br\n0.358022 0.880659 0.880659 Br\n0.369341 0.891978 0.369341 Br\n0.880659 0.358022 0.880659 Br\n0.891978 0.369341 0.369341 Br\n",
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{
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{
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{
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"structure_string": "Cr4 Cd2 O8\n1.0\n5.372310 0.000000 3.101705\n1.790770 5.065063 3.101705\n0.000000 0.000000 6.203410\nCr Cd O\n4 2 8\ndirect\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.125000 0.125000 0.125000 Cd\n0.875000 0.875000 0.875000 Cd\n0.731544 0.731544 0.731544 O\n0.268456 0.268456 0.694632 O\n0.268456 0.694632 0.268456 O\n0.694632 0.268456 0.268456 O\n0.731544 0.305368 0.731544 O\n0.305368 0.731544 0.731544 O\n0.268456 0.268456 0.268456 O\n0.731544 0.731544 0.305368 O\n",
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{
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"structure_string": "Ca8 Al2\n1.0\n-6.019843 -6.019843 0.000000\n-6.019843 0.000000 -6.019843\n0.000000 -6.019843 -6.019843\nCa Al\n8 2\ndirect\n0.609955 0.609955 0.609955 Ca\n0.170136 0.609955 0.609955 Ca\n0.609955 0.170136 0.609955 Ca\n0.579864 0.140045 0.140045 Ca\n0.140045 0.140045 0.140045 Ca\n0.609955 0.609955 0.170136 Ca\n0.140045 0.579864 0.140045 Ca\n0.140045 0.140045 0.579864 Ca\n0.000000 0.000000 0.000000 Al\n0.750000 0.750000 0.750000 Al\n",
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{
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"nsites": 6,
"nelements": 2,
"elements": [
"Er",
"Co"
],
"chemical_system": "Co-Er",
"density": 10.480061437991683,
"density_atomic": 0.06640489488660856,
"volume": 90.35478499356802,
"volume_molar": 9.068820559513373,
"formula_full": "Er2 Co4",
"formula_reduced": "ErCo2",
"formula_anonymous": "AB2",
"energy": -39.03015213,
"energy_per_atom": -6.505025355,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.03015213,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.7210107,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:19.992000Z",
"spacegroup": 227
}
]
}