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{
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{
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{
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"structure_string": "Ba3 Ta1 Fe3 Si2 O14\n1.0\n4.330143 -7.500028 0.000000\n4.330143 7.500028 0.000000\n0.000000 0.000000 5.314849\nBa Ta Fe Si O\n3 1 3 2 14\ndirect\n0.433408 0.000000 0.000000 Ba\n0.566592 0.566592 0.000000 Ba\n0.000000 0.433408 0.000000 Ba\n0.000000 0.000000 0.000000 Ta\n0.749117 0.000000 0.500000 Fe\n0.250883 0.250883 0.500000 Fe\n0.000000 0.749117 0.500000 Fe\n0.666667 0.333333 0.478000 Si\n0.333333 0.666667 0.522000 Si\n0.666667 0.333333 0.782417 O\n0.333333 0.666667 0.217583 O\n0.177537 0.702705 0.645636 O\n0.525168 0.822463 0.645636 O\n0.297295 0.474832 0.645636 O\n0.822463 0.525168 0.354364 O\n0.702705 0.177537 0.354364 O\n0.474832 0.297295 0.354364 O\n0.115076 0.899964 0.223358 O\n0.784888 0.884924 0.223358 O\n0.100036 0.215112 0.223358 O\n0.884924 0.784888 0.776642 O\n0.899964 0.115076 0.776642 O\n0.215112 0.100036 0.776642 O\n",
"nsites": 23,
"nelements": 5,
"elements": [
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],
"chemical_system": "Ba-Fe-O-Si-Ta",
"density": 5.005620501596208,
"density_atomic": 0.06662570022530506,
"volume": 345.2121316882518,
"volume_molar": 9.03876543081004,
"formula_full": "Ba3 Ta1 Fe3 Si2 O14",
"formula_reduced": "Ba3TaFe3(SiO7)2",
"formula_anonymous": "AB2C3D3E14",
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -172.60096756,
"band_gap": 2.5099,
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"updated_at": "2021-11-28T01:36:24.470000Z",
"spacegroup": 150
},
{
"id": "mp-1228149",
"created_at": "2022-09-04T14:40:24.307361Z",
"structure_string": "Ba3 Sr9 Al4 O16 F4\n1.0\n6.952299 0.000000 0.000000\n0.000000 6.952299 0.000000\n0.000000 0.000000 11.290532\nBa Sr Al O F\n3 9 4 16 4\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.669007 0.170157 0.750532 Sr\n0.170157 0.669007 0.249468 Sr\n0.829843 0.330993 0.249468 Sr\n0.330993 0.829843 0.750532 Sr\n0.330993 0.170157 0.249468 Sr\n0.829843 0.669007 0.750532 Sr\n0.669007 0.829843 0.249468 Sr\n0.170157 0.330993 0.750532 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.636501 0.141346 0.102870 O\n0.138278 0.637951 0.603735 O\n0.363499 0.858654 0.102870 O\n0.861722 0.362049 0.603735 O\n0.858654 0.636501 0.102870 O\n0.362049 0.138278 0.603735 O\n0.141346 0.363499 0.102870 O\n0.637951 0.861722 0.603735 O\n0.858654 0.363499 0.897130 O\n0.362049 0.861722 0.396265 O\n0.141346 0.636501 0.897130 O\n0.637951 0.138278 0.396265 O\n0.636501 0.858654 0.897130 O\n0.138278 0.362049 0.396265 O\n0.363499 0.141346 0.897130 O\n0.861722 0.637951 0.396265 O\n0.000000 0.000000 0.750295 F\n0.500000 0.500000 0.246723 F\n0.000000 0.000000 0.249705 F\n0.500000 0.500000 0.753277 F\n",
"nsites": 36,
"nelements": 5,
"elements": [
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"O",
"F"
],
"chemical_system": "Al-Ba-F-O-Sr",
"density": 4.991676245573502,
"density_atomic": 0.06596768009473668,
"volume": 545.7217829746344,
"volume_molar": 9.128926091309499,
"formula_full": "Ba3 Sr9 Al4 O16 F4",
"formula_reduced": "Ba3Sr9Al4(O4F)4",
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -233.1027302,
"band_gap": 4.3095,
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"is_magnetic": false,
"total_magnetization": 0.000115,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.868000Z",
"spacegroup": 89
}
]
}