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{
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{
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{
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"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.921833 0.000000 0.000000\n0.000000 5.131448 0.000000\n0.000000 0.064526 14.420260\nLi Mn Co O\n7 2 3 12\ndirect\n0.500000 0.828882 0.838313 Li\n0.000000 0.670696 0.666470 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.329304 0.333530 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.171118 0.161687 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.344880 0.838525 Mn\n0.000000 0.655120 0.161475 Mn\n0.500000 0.169172 0.667239 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.830828 0.332761 Co\n0.500000 0.181798 0.906483 O\n0.000000 0.034272 0.747471 O\n0.500000 0.850635 0.580217 O\n0.000000 0.679540 0.413038 O\n0.000000 0.360985 0.091910 O\n0.500000 0.518710 0.242649 O\n0.500000 0.481290 0.757351 O\n0.000000 0.320460 0.586962 O\n0.500000 0.149365 0.419783 O\n0.000000 0.965728 0.252529 O\n0.000000 0.639015 0.908090 O\n0.500000 0.818202 0.093517 O\n",
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{
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{
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{
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"structure_string": "Cs1 In1 I3\n1.0\n6.176852 0.000000 0.000000\n0.000000 6.180118 0.000000\n0.000000 0.003628 6.187017\nCs In I\n1 1 3\ndirect\n0.500000 0.997126 0.000119 Cs\n0.000000 0.479001 0.489651 In\n0.500000 0.488938 0.496859 I\n0.000000 0.984054 0.507732 I\n0.000000 0.490878 0.995642 I\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Cs",
"In",
"I"
],
"chemical_system": "Cs-I-In",
"density": 4.41840454034159,
"density_atomic": 0.02117018884387899,
"volume": 236.18117140441413,
"volume_molar": 28.446325181181376,
"formula_full": "Cs1 In1 I3",
"formula_reduced": "CsInI3",
"formula_anonymous": "ABC3",
"energy": -14.02827051,
"energy_per_atom": -2.805654102,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.891270509999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0052357,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.778000Z",
"spacegroup": 6
},
{
"id": "mp-767546",
"created_at": "2022-09-04T14:40:03.035783Z",
"structure_string": "Na4 As2 P2 C2 O14\n1.0\n6.662436 0.000000 0.000000\n0.000000 5.410303 0.000000\n0.000000 0.971802 9.192652\nNa As P C O\n4 2 2 2 14\ndirect\n0.490151 0.249254 0.770945 Na\n0.009849 0.249254 0.770945 Na\n0.509849 0.750746 0.229055 Na\n0.990151 0.750746 0.229055 Na\n0.750000 0.826308 0.636349 As\n0.250000 0.173692 0.363651 As\n0.250000 0.740289 0.601168 P\n0.750000 0.259711 0.398832 P\n0.750000 0.706790 0.917003 C\n0.250000 0.293210 0.082997 C\n0.250000 0.275312 0.949218 O\n0.750000 0.926417 0.825131 O\n0.750000 0.509974 0.850836 O\n0.064098 0.863386 0.666095 O\n0.435902 0.863386 0.666095 O\n0.750000 0.176725 0.572938 O\n0.250000 0.459262 0.621954 O\n0.750000 0.540738 0.378046 O\n0.250000 0.823275 0.427062 O\n0.564098 0.136614 0.333905 O\n0.935902 0.136614 0.333905 O\n0.250000 0.490026 0.149164 O\n0.250000 0.073583 0.174869 O\n0.750000 0.724688 0.050782 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
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"As",
"P",
"C",
"O"
],
"chemical_system": "As-C-Na-O-P",
"density": 2.7650695351008974,
"density_atomic": 0.07242954946663034,
"volume": 331.3564722787245,
"volume_molar": 8.31448049083132,
"formula_full": "Na4 As2 P2 C2 O14",
"formula_reduced": "Na2AsPCO7",
"formula_anonymous": "ABCD2E7",
"energy": -165.61465123,
"energy_per_atom": -6.900610467916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.99665123,
"band_gap": 3.979,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.581000Z",
"spacegroup": 11
}
]
}