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{
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{
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{
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{
"id": "mp-549475",
"created_at": "2022-09-04T14:48:21.597566Z",
"structure_string": "Tb1 Bi2 Br1 O4\n1.0\n3.924939 0.000000 0.000000\n0.000000 3.924939 0.000000\n0.000000 0.000000 9.291408\nTb Bi Br O\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.270585 Bi\n0.500000 0.500000 0.729415 Bi\n0.000000 0.000000 0.500000 Br\n0.500000 0.000000 0.150374 O\n0.000000 0.500000 0.849626 O\n0.000000 0.500000 0.150374 O\n0.500000 0.000000 0.849626 O\n",
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{
"id": "mp-1026616",
"created_at": "2022-09-04T14:48:20.088265Z",
"structure_string": "Cs1 Sr1 Mg14\n1.0\n6.734255 0.041701 0.000000\n-3.331014 5.769485 0.000000\n0.000000 0.000000 11.017733\nCs Sr Mg\n1 1 14\ndirect\n0.167384 0.333692 0.125000 Cs\n0.175906 0.837952 0.125000 Sr\n0.162209 0.331104 0.625000 Mg\n0.160560 0.830280 0.625000 Mg\n0.668232 0.335887 0.125000 Mg\n0.669955 0.335217 0.625000 Mg\n0.668232 0.832344 0.125000 Mg\n0.669955 0.834737 0.625000 Mg\n0.344034 0.166928 0.400608 Mg\n0.344034 0.166928 0.849392 Mg\n0.344034 0.677107 0.400608 Mg\n0.344034 0.677107 0.849392 Mg\n0.816006 0.158004 0.389604 Mg\n0.816006 0.158004 0.860396 Mg\n0.824708 0.662355 0.380684 Mg\n0.824708 0.662355 0.869316 Mg\n",
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{
"id": "mp-1031523",
"created_at": "2022-09-04T14:42:49.491801Z",
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{
"id": "mp-1195089",
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"id": "mp-1398746",
"created_at": "2022-09-04T14:46:58.546559Z",
"structure_string": "Zn2 Mo4 O8\n1.0\n0.000000 4.479478 4.479478\n4.479478 0.000000 4.479478\n4.479478 4.479478 0.000000\nZn Mo O\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Zn\n0.500000 0.500000 0.500000 Zn\n0.125000 0.125000 0.625000 Mo\n0.625000 0.125000 0.125000 Mo\n0.125000 0.125000 0.125000 Mo\n0.125000 0.625000 0.125000 Mo\n0.896071 0.367976 0.367976 O\n0.367976 0.367976 0.896071 O\n0.367976 0.367976 0.367976 O\n0.353929 0.882024 0.882024 O\n0.882024 0.353929 0.882024 O\n0.882024 0.882024 0.353929 O\n0.367976 0.896071 0.367976 O\n0.882024 0.882024 0.882024 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Zn",
"Mo",
"O"
],
"chemical_system": "Mo-O-Zn",
"density": 5.935529751141125,
"density_atomic": 0.07787818403016042,
"volume": 179.7679308312855,
"volume_molar": 7.732769882856751,
"formula_full": "Zn2 Mo4 O8",
"formula_reduced": "Zn(MoO2)2",
"formula_anonymous": "AB2C4",
"energy": -109.38620031,
"energy_per_atom": -7.813300022142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.08220031,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.773000Z",
"spacegroup": 227
},
{
"id": "mp-28262",
"created_at": "2022-09-04T14:41:28.372227Z",
"structure_string": "Na20 Mn4 O16\n1.0\n5.886002 0.000000 0.000000\n0.000000 12.145041 0.000000\n0.000000 0.000000 7.882268\nNa Mn O\n20 4 16\ndirect\n0.238618 0.338809 0.500000 Na\n0.238618 0.838809 0.500000 Na\n0.738618 0.161191 0.000000 Na\n0.738618 0.661191 0.000000 Na\n0.747193 0.303535 0.301170 Na\n0.747193 0.803535 0.301170 Na\n0.247193 0.196465 0.801170 Na\n0.247193 0.696465 0.801170 Na\n0.747193 0.303535 0.698830 Na\n0.747193 0.803535 0.698830 Na\n0.247193 0.196465 0.198830 Na\n0.247193 0.696465 0.198830 Na\n0.435681 0.464290 0.821134 Na\n0.435681 0.964290 0.821134 Na\n0.435681 0.464290 0.178866 Na\n0.435681 0.964290 0.178866 Na\n0.935681 0.035710 0.321134 Na\n0.935681 0.535710 0.321134 Na\n0.935681 0.035710 0.678866 Na\n0.935681 0.535710 0.678866 Na\n0.495136 0.586541 0.500000 Mn\n0.995136 0.913459 0.000000 Mn\n0.495136 0.086541 0.500000 Mn\n0.995136 0.413459 0.000000 Mn\n0.614985 0.436596 0.500000 O\n0.614985 0.936596 0.500000 O\n0.114985 0.063404 0.000000 O\n0.114985 0.563404 0.000000 O\n0.188601 0.142341 0.500000 O\n0.188601 0.642341 0.500000 O\n0.688601 0.357659 0.000000 O\n0.688601 0.857659 0.000000 O\n0.594756 0.129040 0.274897 O\n0.594756 0.629040 0.274897 O\n0.094756 0.370960 0.225103 O\n0.094756 0.870960 0.225103 O\n0.094756 0.370960 0.774897 O\n0.094756 0.870960 0.774897 O\n0.594756 0.129040 0.725103 O\n0.594756 0.629040 0.725103 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Na",
"Mn",
"O"
],
"chemical_system": "Mn-Na-O",
"density": 2.757020062743574,
"density_atomic": 0.07098872953199808,
"volume": 563.4697263031035,
"volume_molar": 8.48323501448991,
"formula_full": "Na20 Mn4 O16",
"formula_reduced": "Na5MnO4",
"formula_anonymous": "AB4C5",
"energy": -209.20292455,
"energy_per_atom": -5.2300731137500005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.53892455,
"band_gap": 1.1895,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.8e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.481000Z",
"spacegroup": 31
}
]
}