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{
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{
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{
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{
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"created_at": "2022-09-04T14:39:33.530090Z",
"structure_string": "Nb4 Cr6 Si6\n1.0\n3.569098 -6.326439 0.000000\n3.569098 6.326439 0.000000\n0.000000 0.000000 4.862366\nNb Cr Si\n4 6 6\ndirect\n0.766783 0.766783 0.500000 Nb\n0.759150 0.001419 0.000000 Nb\n0.001419 0.759150 0.000000 Nb\n0.222668 0.222668 0.000000 Nb\n0.666706 0.337521 0.252411 Cr\n0.337521 0.666706 0.252411 Cr\n0.337521 0.666706 0.747589 Cr\n0.666706 0.337521 0.747589 Cr\n0.250870 0.996010 0.500000 Cr\n0.996010 0.250870 0.500000 Cr\n0.596623 0.008715 0.500000 Si\n0.008715 0.596623 0.500000 Si\n0.389998 0.389998 0.500000 Si\n0.408728 0.001698 0.000000 Si\n0.001698 0.408728 0.000000 Si\n0.588669 0.588669 0.000000 Si\n",
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{
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{
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"formula_full": "K2 Al6 Si6 O24",
"formula_reduced": "KAl3(SiO4)3",
"formula_anonymous": "AB3C3D12",
"energy": -288.23917721000004,
"energy_per_atom": -7.585241505526317,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -277.07917721,
"band_gap": 2.9985,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001591,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.567000Z",
"spacegroup": 9
},
{
"id": "mp-1182237",
"created_at": "2022-09-04T14:39:31.684602Z",
"structure_string": "Ba2 Cl2 O6\n1.0\n4.080162 0.000000 0.000000\n0.000000 4.089748 0.000000\n0.000000 0.048705 12.118611\nBa Cl O\n2 2 6\ndirect\n0.750000 0.262870 0.699045 Ba\n0.250000 0.737130 0.300955 Ba\n0.250000 0.737342 0.896334 Cl\n0.750000 0.262658 0.103666 Cl\n0.750000 0.767632 0.554297 O\n0.250000 0.227767 0.554740 O\n0.250000 0.232368 0.445703 O\n0.750000 0.772233 0.445260 O\n0.250000 0.763235 0.754810 O\n0.750000 0.236765 0.245190 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ba",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-O",
"density": 3.6258387058788406,
"density_atomic": 0.049450786054520864,
"volume": 202.2212546626604,
"volume_molar": 12.178048602423475,
"formula_full": "Ba2 Cl2 O6",
"formula_reduced": "BaClO3",
"formula_anonymous": "ABC3",
"energy": -49.34675693,
"energy_per_atom": -4.934675693,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.38075693,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000439,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.566000Z",
"spacegroup": 11
}
]
}