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{
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{
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{
"id": "mp-1221776",
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"structure_string": "Mn3 Ni4 Sb1\n1.0\n7.092849 -2.093725 0.000000\n7.092849 2.093725 0.000000\n6.474806 0.000000 3.573385\nMn Ni Sb\n3 4 1\ndirect\n0.246209 0.246209 0.246209 Mn\n0.753791 0.753791 0.753791 Mn\n0.500000 0.500000 0.500000 Mn\n0.871630 0.871630 0.871630 Ni\n0.379130 0.379130 0.379130 Ni\n0.128370 0.128370 0.128370 Ni\n0.620870 0.620870 0.620870 Ni\n0.000000 0.000000 0.000000 Sb\n",
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{
"id": "mp-1185525",
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"structure_string": "Lu6 Th2\n1.0\n3.521335 -6.099131 0.000000\n3.521335 6.099131 0.000000\n0.000000 0.000000 5.679913\nLu Th\n6 2\ndirect\n0.166043 0.332086 0.250000 Lu\n0.667914 0.833957 0.250000 Lu\n0.166043 0.833957 0.250000 Lu\n0.833957 0.667914 0.750000 Lu\n0.332086 0.166043 0.750000 Lu\n0.833957 0.166043 0.750000 Lu\n0.333333 0.666667 0.750000 Th\n0.666667 0.333333 0.250000 Th\n",
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{
"id": "mp-1207782",
"created_at": "2022-09-04T14:39:23.162013Z",
"structure_string": "Y6 Co4 Si6\n1.0\n2.059332 -5.264989 0.000000\n2.059332 5.264989 0.000000\n0.000000 0.000000 13.692628\nY Co Si\n6 4 6\ndirect\n0.638470 0.361530 0.250000 Y\n0.361530 0.638470 0.750000 Y\n0.920499 0.079501 0.112598 Y\n0.079501 0.920499 0.887402 Y\n0.079501 0.920499 0.612598 Y\n0.920499 0.079501 0.387402 Y\n0.785622 0.214378 0.581228 Co\n0.214378 0.785622 0.418772 Co\n0.214378 0.785622 0.081228 Co\n0.785622 0.214378 0.918772 Co\n0.330382 0.669618 0.250000 Si\n0.669618 0.330382 0.750000 Si\n0.620352 0.379648 0.038827 Si\n0.379648 0.620352 0.961173 Si\n0.379648 0.620352 0.538827 Si\n0.620352 0.379648 0.461173 Si\n",
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{
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{
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{
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{
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"structure_string": "Ca2 Nb4 Ga4 Cu6 O24\n1.0\n7.562926 0.000000 0.000000\n0.000000 7.562926 0.000000\n0.000000 0.000000 7.562926\nCa Nb Ga Cu O\n2 4 4 6 24\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.250000 0.750000 0.250000 Nb\n0.750000 0.750000 0.750000 Nb\n0.250000 0.250000 0.750000 Nb\n0.750000 0.250000 0.250000 Nb\n0.750000 0.750000 0.250000 Ga\n0.250000 0.750000 0.750000 Ga\n0.750000 0.250000 0.750000 Ga\n0.250000 0.250000 0.250000 Ga\n0.500000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.696094 0.999120 0.175015 O\n0.324985 0.803906 0.500880 O\n0.675015 0.803906 0.499120 O\n0.999120 0.824985 0.303906 O\n0.696094 0.000880 0.824985 O\n0.499120 0.675015 0.803906 O\n0.000880 0.824985 0.696094 O\n0.803906 0.499120 0.675015 O\n0.500880 0.675015 0.196094 O\n0.824985 0.696094 0.000880 O\n0.196094 0.500880 0.675015 O\n0.175015 0.696094 0.999120 O\n0.824985 0.303906 0.999120 O\n0.803906 0.500880 0.324985 O\n0.175015 0.303906 0.000880 O\n0.500880 0.324985 0.803906 O\n0.196094 0.499120 0.324985 O\n0.000880 0.175015 0.303906 O\n0.499120 0.324985 0.196094 O\n0.303906 0.000880 0.175015 O\n0.999120 0.175015 0.696094 O\n0.324985 0.196094 0.499120 O\n0.675015 0.196094 0.500880 O\n0.303906 0.999120 0.824985 O\n",
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{
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{
"id": "mp-603912",
"created_at": "2022-09-04T14:39:23.199726Z",
"structure_string": "Nd8 Mo4 C8\n1.0\n5.841313 0.000000 0.000000\n0.000000 5.841313 0.000000\n0.000000 0.000000 10.385413\nNd Mo C\n8 4 8\ndirect\n0.198145 0.801855 0.155954 Nd\n0.801855 0.198145 0.844046 Nd\n0.198145 0.801855 0.844046 Nd\n0.301855 0.301855 0.344046 Nd\n0.698145 0.698145 0.344046 Nd\n0.301855 0.301855 0.655954 Nd\n0.801855 0.198145 0.155954 Nd\n0.698145 0.698145 0.655954 Nd\n0.324059 0.324059 0.000000 Mo\n0.175941 0.824059 0.500000 Mo\n0.675941 0.675941 0.000000 Mo\n0.824059 0.175941 0.500000 Mo\n0.000000 0.500000 0.500000 C\n0.000000 0.000000 0.355955 C\n0.500000 0.000000 0.000000 C\n0.000000 0.000000 0.644045 C\n0.500000 0.500000 0.855955 C\n0.500000 0.500000 0.144045 C\n0.500000 0.000000 0.500000 C\n0.000000 0.500000 0.000000 C\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Nd",
"Mo",
"C"
],
"chemical_system": "C-Mo-Nd",
"density": 7.655937336388569,
"density_atomic": 0.0564397742089939,
"volume": 354.36002854903205,
"volume_molar": 10.67002985819945,
"formula_full": "Nd8 Mo4 C8",
"formula_reduced": "Nd2MoC2",
"formula_anonymous": "AB2C2",
"energy": -159.07739261,
"energy_per_atom": -7.9538696305,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.07739261,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.98e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.998000Z",
"spacegroup": 136
}
]
}