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{
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{
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{
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{
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"structure_string": "Ba2 Mn2 C2 O6 F4\n1.0\n4.978432 0.000000 0.000000\n-2.489215 4.311448 0.000000\n0.000000 0.000000 10.150157\nBa Mn C O F\n2 2 2 6 4\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.250000 Mn\n0.666667 0.333333 0.750000 Mn\n0.333333 0.666667 0.750000 C\n0.666667 0.333333 0.250000 C\n0.873220 0.625922 0.250000 O\n0.247298 0.873220 0.750000 O\n0.752702 0.126780 0.250000 O\n0.126780 0.374078 0.750000 O\n0.374078 0.247298 0.250000 O\n0.625922 0.752702 0.750000 O\n0.333333 0.666667 0.454903 F\n0.666667 0.333333 0.954903 F\n0.333333 0.666667 0.045097 F\n0.666667 0.333333 0.545097 F\n",
"nsites": 16,
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"elements": [
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"Mn",
"C",
"O",
"F"
],
"chemical_system": "Ba-C-F-Mn-O",
"density": 4.4248023736030175,
"density_atomic": 0.07343980090231866,
"volume": 217.86551438614867,
"volume_molar": 8.200104964894951,
"formula_full": "Ba2 Mn2 C2 O6 F4",
"formula_reduced": "BaMnCO3F2",
"formula_anonymous": "ABCD2E3",
"energy": -122.67618739,
"energy_per_atom": -7.667261711875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.37018739,
"band_gap": 4.0654,
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"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:06.500000Z",
"spacegroup": 176
},
{
"id": "mp-1234222",
"created_at": "2022-09-04T14:47:21.201971Z",
"structure_string": "Ba6 Ca1 Nb2 Ir1 Cl2 O12\n1.0\n6.157351 -0.035157 -0.332918\n-3.099105 5.216952 0.358914\n-0.934714 0.597560 16.036812\nBa Ca Nb Ir Cl O\n6 1 2 1 2 12\ndirect\n0.285228 0.698703 0.379423 Ba\n0.395144 0.614620 0.770725 Ba\n0.705499 0.313000 0.640983 Ba\n0.733317 0.274126 0.890535 Ba\n0.390435 0.571690 0.009987 Ba\n0.587366 0.386254 0.237635 Ba\n0.175203 0.737417 0.165426 Ca\n0.064860 0.940797 0.813431 Nb\n0.928199 0.083783 0.193487 Nb\n0.015537 0.969989 0.011925 Ir\n0.672327 0.326451 0.435136 Cl\n0.304312 0.700437 0.578558 Cl\n0.238685 0.198466 0.911938 O\n0.357504 0.142887 0.748729 O\n0.155081 0.373295 0.263781 O\n0.837111 0.640675 0.751929 O\n0.886099 0.133486 0.764345 O\n0.795889 0.774755 0.113651 O\n0.059375 0.858439 0.270553 O\n0.245744 0.149170 0.114077 O\n0.906261 0.332112 0.112597 O\n0.784890 0.780997 0.913060 O\n0.597685 0.925208 0.238762 O\n0.211582 0.739908 0.879149 O\n",
"nsites": 24,
"nelements": 6,
"elements": [
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"Ca",
"Nb",
"Ir",
"Cl",
"O"
],
"chemical_system": "Ba-Ca-Cl-Ir-Nb-O",
"density": 4.889749670302952,
"density_atomic": 0.046959270653580916,
"volume": 511.0811915510417,
"volume_molar": 12.8241786471204,
"formula_full": "Ba6 Ca1 Nb2 Ir1 Cl2 O12",
"formula_reduced": "Ba6CaNb2Ir(ClO6)2",
"formula_anonymous": "ABC2D2E6F12",
"energy": -174.37852257,
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"energy_above_hull": null,
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"energy_uncorrected": -164.90652257,
"band_gap": 0.1696999999999997,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:38:02.104000Z",
"spacegroup": 1
},
{
"id": "mp-1245778",
"created_at": "2022-09-04T14:47:20.227165Z",
"structure_string": "Mg9 Fe2 N8\n1.0\n8.278070 -0.088285 0.211323\n1.179089 4.170670 0.000000\n1.870266 -0.528742 6.731361\nMg Fe N\n9 2 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.084232 0.957884 0.786832 Mg\n0.915768 0.042116 0.213168 Mg\n0.659502 0.670249 0.430998 Mg\n0.340498 0.329751 0.569002 Mg\n0.818674 0.590663 0.955395 Mg\n0.181326 0.409337 0.044605 Mg\n0.665814 0.167093 0.741831 Mg\n0.334186 0.832907 0.258169 Mg\n0.421135 0.789432 0.802115 Fe\n0.578866 0.210568 0.197885 Fe\n0.216434 0.891782 0.014603 N\n0.783566 0.108218 0.985397 N\n0.357860 0.821070 0.579585 N\n0.642140 0.178930 0.420415 N\n0.660093 0.669954 0.739247 N\n0.339907 0.330046 0.260753 N\n0.072539 0.463730 0.749670 N\n0.927461 0.536270 0.250330 N\n",
"nsites": 19,
"nelements": 3,
"elements": [
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"Fe",
"N"
],
"chemical_system": "Fe-Mg-N",
"density": 3.176400170847612,
"density_atomic": 0.08213677142536874,
"volume": 231.32148573996258,
"volume_molar": 7.331844989149407,
"formula_full": "Mg9 Fe2 N8",
"formula_reduced": "Mg9(FeN4)2",
"formula_anonymous": "A2B8C9",
"energy": -110.11815366,
"energy_per_atom": -5.795692297894737,
"energy_above_hull": null,
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"energy_uncorrected": -107.23015366,
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"updated_at": "2021-11-28T01:38:03.468000Z",
"spacegroup": 12
}
]
}