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{
"id": "mp-1191089",
"created_at": "2022-09-04T14:47:07.102041Z",
"structure_string": "Mg12 Mn4 Ni8\n1.0\n0.000000 5.724033 5.724033\n5.724033 0.000000 5.724033\n5.724033 5.724033 0.000000\nMg Mn Ni\n12 4 8\ndirect\n0.800932 0.800932 0.199068 Mg\n0.199068 0.199068 0.800932 Mg\n0.800932 0.199068 0.800932 Mg\n0.199068 0.800932 0.199068 Mg\n0.199068 0.800932 0.800932 Mg\n0.800932 0.199068 0.199068 Mg\n0.449068 0.449068 0.050932 Mg\n0.050932 0.050932 0.449068 Mg\n0.449068 0.050932 0.449068 Mg\n0.050932 0.449068 0.050932 Mg\n0.050932 0.449068 0.449068 Mg\n0.449068 0.050932 0.050932 Mg\n0.125000 0.625000 0.625000 Mn\n0.625000 0.125000 0.625000 Mn\n0.625000 0.625000 0.125000 Mn\n0.625000 0.625000 0.625000 Mn\n0.739795 0.420068 0.420068 Ni\n0.420068 0.739795 0.420068 Ni\n0.420068 0.420068 0.739795 Ni\n0.420068 0.420068 0.420068 Ni\n0.510205 0.829932 0.829932 Ni\n0.829932 0.510205 0.829932 Ni\n0.829932 0.829932 0.510205 Ni\n0.829932 0.829932 0.829932 Ni\n",
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{
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"structure_string": "Li4 Fe4 O8\n1.0\n-2.984830 5.169649 -0.000017\n-5.976671 -0.004237 0.005988\n2.984833 1.723328 4.873967\nLi Fe O\n4 4 8\ndirect\n0.500001 0.499999 0.499999 Li\n0.500001 0.999999 0.999997 Li\n0.500001 0.000000 0.500000 Li\n0.000001 0.499999 0.499999 Li\n0.000003 0.499996 0.000000 Fe\n0.499996 0.500009 0.000006 Fe\n0.999996 0.000001 0.500005 Fe\n0.999997 0.999999 0.999998 Fe\n0.242871 0.514253 0.771386 O\n0.242867 0.985749 0.242876 O\n0.228613 0.014255 0.757131 O\n0.242877 0.514251 0.242865 O\n0.757123 0.485748 0.757133 O\n0.771388 0.985744 0.242868 O\n0.757133 0.014253 0.757123 O\n0.757131 0.485746 0.228613 O\n",
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"volume": 150.77739197083795,
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"formula_full": "Li4 Fe4 O8",
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"spacegroup": 227
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{
"id": "mp-1191821",
"created_at": "2022-09-04T14:47:07.430049Z",
"structure_string": "Nd4 Tc4 O14\n1.0\n0.000000 5.268992 5.268992\n5.268992 0.000000 5.268992\n5.268992 5.268992 0.000000\nNd Tc O\n4 4 14\ndirect\n0.125000 0.625000 0.625000 Nd\n0.625000 0.125000 0.625000 Nd\n0.625000 0.625000 0.125000 Nd\n0.625000 0.625000 0.625000 Nd\n0.625000 0.125000 0.125000 Tc\n0.125000 0.625000 0.125000 Tc\n0.125000 0.125000 0.625000 Tc\n0.125000 0.125000 0.125000 Tc\n0.792584 0.792584 0.207416 O\n0.207416 0.207416 0.792584 O\n0.792584 0.207416 0.792584 O\n0.207416 0.792584 0.207416 O\n0.207416 0.792584 0.792584 O\n0.792584 0.207416 0.207416 O\n0.457416 0.457416 0.042584 O\n0.042584 0.042584 0.457416 O\n0.457416 0.042584 0.457416 O\n0.042584 0.457416 0.042584 O\n0.042584 0.457416 0.457416 O\n0.457416 0.042584 0.042584 O\n0.500000 0.500000 0.500000 O\n0.750000 0.750000 0.750000 O\n",
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{
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"structure_string": "Er4 Pt4 O14\n1.0\n0.000000 5.118363 5.118363\n5.118363 0.000000 5.118363\n5.118363 5.118363 0.000000\nEr Pt O\n4 4 14\ndirect\n0.625000 0.625000 0.125000 Er\n0.625000 0.625000 0.625000 Er\n0.625000 0.125000 0.625000 Er\n0.125000 0.625000 0.625000 Er\n0.625000 0.125000 0.125000 Pt\n0.125000 0.125000 0.125000 Pt\n0.125000 0.625000 0.125000 Pt\n0.125000 0.125000 0.625000 Pt\n0.032369 0.467631 0.467631 O\n0.782369 0.782369 0.217631 O\n0.782369 0.217631 0.217631 O\n0.750000 0.750000 0.750000 O\n0.032369 0.467631 0.032369 O\n0.467631 0.032369 0.467631 O\n0.032369 0.032369 0.467631 O\n0.500000 0.500000 0.500000 O\n0.217631 0.217631 0.782369 O\n0.217631 0.782369 0.217631 O\n0.782369 0.217631 0.782369 O\n0.467631 0.032369 0.032369 O\n0.467631 0.467631 0.032369 O\n0.217631 0.782369 0.782369 O\n",
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"formula_full": "Er4 Pt4 O14",
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{
"id": "mp-16267",
"created_at": "2022-09-04T14:47:10.484627Z",
"structure_string": "Dy4 Cd2 S8\n1.0\n0.000000 5.651302 5.651302\n5.651302 0.000000 5.651302\n5.651302 5.651302 0.000000\nDy Cd S\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Dy\n0.625000 0.625000 0.625000 Dy\n0.625000 0.125000 0.625000 Dy\n0.625000 0.625000 0.125000 Dy\n0.000000 0.000000 0.000000 Cd\n0.250000 0.250000 0.250000 Cd\n0.867576 0.867576 0.867576 S\n0.852728 0.382424 0.382424 S\n0.382424 0.382424 0.852728 S\n0.382424 0.852728 0.382424 S\n0.867576 0.867576 0.397272 S\n0.867576 0.397272 0.867576 S\n0.382424 0.382424 0.382424 S\n0.397272 0.867576 0.867576 S\n",
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"volume": 360.97368604183,
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"formula_full": "Dy4 Cd2 S8",
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{
"id": "mp-1193060",
"created_at": "2022-09-04T14:47:07.782530Z",
"structure_string": "Fe12 Mo12 C4\n1.0\n0.000000 5.532413 5.532413\n5.532413 0.000000 5.532413\n5.532413 5.532413 0.000000\nFe Mo C\n12 12 4\ndirect\n0.125000 0.625000 0.625000 Fe\n0.625000 0.125000 0.625000 Fe\n0.625000 0.625000 0.125000 Fe\n0.625000 0.625000 0.625000 Fe\n0.730156 0.423281 0.423281 Fe\n0.423281 0.730156 0.423281 Fe\n0.423281 0.423281 0.730156 Fe\n0.423281 0.423281 0.423281 Fe\n0.519844 0.826719 0.826719 Fe\n0.826719 0.519844 0.826719 Fe\n0.826719 0.826719 0.519844 Fe\n0.826719 0.826719 0.826719 Fe\n0.796997 0.796997 0.203003 Mo\n0.203003 0.203003 0.796997 Mo\n0.796997 0.203003 0.796997 Mo\n0.203003 0.796997 0.203003 Mo\n0.203003 0.796997 0.796997 Mo\n0.796997 0.203003 0.203003 Mo\n0.453003 0.453003 0.046997 Mo\n0.046997 0.046997 0.453003 Mo\n0.453003 0.046997 0.453003 Mo\n0.046997 0.453003 0.046997 Mo\n0.046997 0.453003 0.453003 Mo\n0.453003 0.046997 0.046997 Mo\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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{
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"structure_string": "Tm2 S4\n1.0\n0.000000 3.878470 3.878470\n3.878470 0.000000 3.878470\n3.878470 3.878470 0.000000\nTm S\n2 4\ndirect\n0.750000 0.750000 0.750000 Tm\n0.500000 0.500000 0.500000 Tm\n0.125000 0.125000 0.625000 S\n0.125000 0.625000 0.125000 S\n0.125000 0.125000 0.125000 S\n0.625000 0.125000 0.125000 S\n",
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{
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"structure_string": "Ho4 Cd2 S8\n1.0\n0.000000 5.631697 5.631697\n5.631697 0.000000 5.631697\n5.631697 5.631697 0.000000\nHo Cd S\n4 2 8\ndirect\n0.625000 0.125000 0.125000 Ho\n0.125000 0.125000 0.125000 Ho\n0.125000 0.625000 0.125000 Ho\n0.125000 0.125000 0.625000 Ho\n0.750000 0.750000 0.750000 Cd\n0.500000 0.500000 0.500000 Cd\n0.367295 0.367295 0.367295 S\n0.351886 0.882705 0.882705 S\n0.882705 0.882705 0.351886 S\n0.882705 0.351886 0.882705 S\n0.367295 0.367295 0.898114 S\n0.367295 0.898114 0.367295 S\n0.882705 0.882705 0.882705 S\n0.898114 0.367295 0.367295 S\n",
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{
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{
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"id": "mp-1014373",
"created_at": "2022-09-04T14:47:09.569092Z",
"structure_string": "Cr2 N4\n1.0\n0.000000 3.989030 3.989030\n3.989030 0.000000 3.989030\n3.989030 3.989030 0.000000\nCr N\n2 4\ndirect\n0.250000 0.250000 0.250000 Cr\n0.000000 0.000000 0.000000 Cr\n0.125000 0.125000 0.625000 N\n0.125000 0.625000 0.125000 N\n0.625000 0.125000 0.125000 N\n0.125000 0.125000 0.125000 N\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Cr",
"N"
],
"chemical_system": "Cr-N",
"density": 2.0930940657135544,
"density_atomic": 0.04726278913880365,
"volume": 126.94976554132066,
"volume_molar": 12.741822625647176,
"formula_full": "Cr2 N4",
"formula_reduced": "CrN2",
"formula_anonymous": "AB2",
"energy": -53.32170988,
"energy_per_atom": -8.886951646666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.87770988,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001161,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.265000Z",
"spacegroup": 227
}
]
}