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{
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{
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"structure_string": "K4 Ba4 Y4 Si8 O28\n1.0\n5.787333 0.000000 0.000000\n0.000000 9.885541 0.000000\n0.000000 6.538637 12.835347\nK Ba Y Si O\n4 4 4 8 28\ndirect\n0.763862 0.006501 0.361694 K\n0.263862 0.993499 0.138306 K\n0.736138 0.006501 0.861694 K\n0.236138 0.993499 0.638306 K\n0.269014 0.534850 0.328307 Ba\n0.230986 0.534850 0.828307 Ba\n0.730986 0.465150 0.671693 Ba\n0.769014 0.465150 0.171693 Ba\n0.240480 0.739482 0.021193 Y\n0.759520 0.260518 0.978807 Y\n0.259520 0.739482 0.521193 Y\n0.740480 0.260518 0.478807 Y\n0.228341 0.326480 0.621381 Si\n0.744969 0.828892 0.646093 Si\n0.255031 0.171108 0.353907 Si\n0.755031 0.828892 0.146093 Si\n0.771659 0.673520 0.378619 Si\n0.728341 0.673520 0.878619 Si\n0.244969 0.171108 0.853907 Si\n0.271659 0.326480 0.121381 Si\n0.999302 0.258132 0.849132 O\n0.242310 0.480353 0.637978 O\n0.464990 0.701106 0.907897 O\n0.760274 0.008786 0.064527 O\n0.742310 0.519647 0.862022 O\n0.535010 0.298894 0.092103 O\n0.500698 0.258132 0.349132 O\n0.796892 0.821852 0.763652 O\n0.580522 0.676759 0.460598 O\n0.260274 0.991214 0.435473 O\n0.703108 0.821852 0.263652 O\n0.499302 0.741868 0.650868 O\n0.296892 0.178148 0.736348 O\n0.080522 0.323241 0.039402 O\n0.461554 0.263529 0.873074 O\n0.961554 0.736471 0.626926 O\n0.035010 0.701106 0.407897 O\n0.964990 0.298894 0.592103 O\n0.919478 0.676759 0.960598 O\n0.538446 0.736471 0.126926 O\n0.203108 0.178148 0.236348 O\n0.038446 0.263529 0.373074 O\n0.000698 0.741868 0.150868 O\n0.419478 0.323241 0.539402 O\n0.257690 0.480353 0.137978 O\n0.757690 0.519647 0.362022 O\n0.739726 0.008786 0.564527 O\n0.239726 0.991214 0.935473 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
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"Ba",
"Y",
"Si",
"O"
],
"chemical_system": "Ba-K-O-Si-Y",
"density": 3.921115263455465,
"density_atomic": 0.06536642139379976,
"volume": 734.3219802538091,
"volume_molar": 9.212896517188291,
"formula_full": "K4 Ba4 Y4 Si8 O28",
"formula_reduced": "KBaYSi2O7",
"formula_anonymous": "ABCD2E7",
"energy": -382.33753933,
"energy_per_atom": -7.965365402708334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -363.10153933,
"band_gap": 4.664,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0041176,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:07.986000Z",
"spacegroup": 14
},
{
"id": "mp-1227924",
"created_at": "2022-09-04T14:43:24.203505Z",
"structure_string": "Ba1 Na2 Fe4 F12\n1.0\n4.065717 5.766762 0.000000\n-4.065717 5.766762 0.000000\n0.000000 5.669086 5.777871\nBa Na Fe F\n1 2 4 12\ndirect\n0.999523 0.999523 0.000552 Ba\n0.449905 0.449905 0.049202 Na\n0.501158 0.501158 0.457875 Na\n0.502022 0.000181 0.994713 Fe\n0.992867 0.500628 0.504266 Fe\n0.500628 0.992867 0.504266 Fe\n0.000181 0.502022 0.994713 Fe\n0.290193 0.707333 0.811473 F\n0.702620 0.294777 0.197123 F\n0.707333 0.290193 0.811473 F\n0.294777 0.702620 0.197123 F\n0.904388 0.519504 0.286462 F\n0.099410 0.478368 0.709657 F\n0.478368 0.099410 0.709657 F\n0.519504 0.904388 0.286462 F\n0.794079 0.794079 0.924993 F\n0.211361 0.211361 0.075555 F\n0.797283 0.797283 0.484176 F\n0.213400 0.213400 0.500255 F\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Ba",
"Na",
"Fe",
"F"
],
"chemical_system": "Ba-F-Fe-Na",
"density": 3.889808868723506,
"density_atomic": 0.07012721474478688,
"volume": 270.9361846060259,
"volume_molar": 8.587451793025437,
"formula_full": "Ba1 Na2 Fe4 F12",
"formula_reduced": "BaNa2Fe4F12",
"formula_anonymous": "AB2C4D12",
"energy": -116.35216308,
"energy_per_atom": -6.123798056842105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.78416308,
"band_gap": 3.1752,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.349000Z",
"spacegroup": 8
}
]
}