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{
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{
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{
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{
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{
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"structure_string": "Re4 O14\n1.0\n3.557178 -8.470740 0.000000\n3.557178 8.470740 0.000000\n0.000000 0.000000 6.951442\nRe O\n4 14\ndirect\n0.123083 0.322734 0.157076 Re\n0.876917 0.677266 0.657076 Re\n0.677266 0.876917 0.657076 Re\n0.322734 0.123083 0.157076 Re\n0.440158 0.077440 0.299927 O\n0.559842 0.922560 0.799927 O\n0.922560 0.559842 0.799927 O\n0.077440 0.440158 0.299927 O\n0.462152 0.238076 0.947654 O\n0.537848 0.761924 0.447654 O\n0.761924 0.537848 0.447654 O\n0.238076 0.462152 0.947654 O\n0.083704 0.892756 0.093519 O\n0.916296 0.107244 0.593519 O\n0.288044 0.288044 0.267181 O\n0.711956 0.711956 0.767181 O\n0.892756 0.083704 0.093519 O\n0.107244 0.916296 0.593519 O\n",
"nsites": 18,
"nelements": 2,
"elements": [
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"O"
],
"chemical_system": "O-Re",
"density": 3.840255901042698,
"density_atomic": 0.04296755647520472,
"volume": 418.92072709294644,
"volume_molar": 14.015553254640384,
"formula_full": "Re4 O14",
"formula_reduced": "Re2O7",
"formula_anonymous": "A2B7",
"energy": -154.83042210000002,
"energy_per_atom": -8.601690116666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.2124221,
"band_gap": 3.4687,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.504000Z",
"spacegroup": 36
},
{
"id": "mp-1179307",
"created_at": "2022-09-04T14:48:20.291603Z",
"structure_string": "Re2 O10\n1.0\n-2.702136 2.702136 6.167899\n2.702136 -2.702136 6.167899\n2.702136 2.702136 -6.167899\nRe O\n2 10\ndirect\n0.750000 0.250000 0.500000 Re\n0.000000 0.000000 0.000000 Re\n0.250000 0.750000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.062178 0.465900 0.865449 O\n0.600451 0.196729 0.134551 O\n0.946729 0.312178 0.096278 O\n0.215900 0.850451 0.903722 O\n0.687822 0.784100 0.634551 O\n0.149549 0.053271 0.365449 O\n0.803271 0.937822 0.403722 O\n0.534100 0.399549 0.596278 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Re",
"O"
],
"chemical_system": "O-Re",
"density": 4.90774532704418,
"density_atomic": 0.06661462603996765,
"volume": 180.14061946096047,
"volume_molar": 9.04026805822916,
"formula_full": "Re2 O10",
"formula_reduced": "ReO5",
"formula_anonymous": "AB5",
"energy": -87.12303630000001,
"energy_per_atom": -7.260253025000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.2530363,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9998728,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:30.121000Z",
"spacegroup": 88
}
]
}