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"structure_string": "Ba8 Sc4 Fe4 As4 O12\n1.0\n4.234590 4.234635 0.000003\n-4.220114 4.220125 0.000123\n-0.000240 0.000253 17.149269\nBa Sc Fe As O\n8 4 4 4 12\ndirect\n0.750110 0.998480 0.191967 Ba\n0.249888 0.498507 0.191974 Ba\n0.249890 0.998505 0.808025 Ba\n0.750115 0.498481 0.808032 Ba\n0.750009 0.000002 0.414971 Ba\n0.249990 0.500005 0.414973 Ba\n0.249997 0.999981 0.585027 Ba\n0.750014 0.499980 0.585029 Ba\n0.250028 0.999779 0.313489 Sc\n0.749963 0.499772 0.313490 Sc\n0.749973 0.999766 0.686510 Sc\n0.250038 0.499773 0.686510 Sc\n0.999935 0.247214 0.000060 Fe\n0.000002 0.747223 0.999941 Fe\n0.500034 0.762202 0.999982 Fe\n0.499968 0.262217 0.000021 Fe\n0.250760 0.997571 0.088651 As\n0.749263 0.497654 0.088666 As\n0.749252 0.997645 0.911339 As\n0.250749 0.497563 0.911349 As\n0.250004 0.000003 0.428816 O\n0.749994 0.500001 0.428817 O\n0.750001 0.999998 0.571182 O\n0.250009 0.499999 0.571182 O\n0.499955 0.749747 0.294610 O\n0.999870 0.249689 0.294624 O\n0.500037 0.249749 0.294614 O\n0.000121 0.749693 0.294629 O\n0.500057 0.749729 0.705386 O\n0.000141 0.249673 0.705372 O\n0.499951 0.249730 0.705390 O\n0.999865 0.749672 0.705377 O\n",
"nsites": 32,
"nelements": 5,
"elements": [
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],
"chemical_system": "As-Ba-Fe-O-Sc",
"density": 5.400712443719397,
"density_atomic": 0.052207866520484814,
"volume": 612.9344509307645,
"volume_molar": 11.534929812994928,
"formula_full": "Ba8 Sc4 Fe4 As4 O12",
"formula_reduced": "Ba2ScFeAsO3",
"formula_anonymous": "ABCD2E3",
"energy": -230.78501579,
"energy_per_atom": -7.2120317434375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -213.51701579,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0001362,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.670000Z",
"spacegroup": 129
},
{
"id": "mp-1202437",
"created_at": "2022-09-04T14:39:28.839043Z",
"structure_string": "Cs4 H8 S4 N4 O12\n1.0\n6.788621 0.000000 0.000000\n0.000000 8.686143 0.000000\n0.000000 0.000000 8.702230\nCs H S N O\n4 8 4 4 12\ndirect\n0.750000 0.900213 0.391198 Cs\n0.750000 0.599787 0.891198 Cs\n0.250000 0.099787 0.608802 Cs\n0.250000 0.400213 0.108802 Cs\n0.130422 0.031834 0.002312 H\n0.369578 0.468166 0.502312 H\n0.630422 0.968166 0.997688 H\n0.869578 0.531834 0.497688 H\n0.869578 0.968166 0.997688 H\n0.630422 0.531834 0.497688 H\n0.369578 0.031834 0.002312 H\n0.130422 0.468166 0.502312 H\n0.250000 0.843991 0.155337 S\n0.250000 0.656009 0.655337 S\n0.750000 0.156009 0.844663 S\n0.750000 0.343991 0.344663 S\n0.250000 0.959995 0.997195 N\n0.250000 0.540005 0.497195 N\n0.750000 0.040005 0.002805 N\n0.750000 0.459995 0.502805 N\n0.250000 0.941929 0.293212 O\n0.250000 0.558071 0.793212 O\n0.750000 0.058071 0.706788 O\n0.750000 0.441929 0.206788 O\n0.432314 0.754602 0.137985 O\n0.067686 0.745398 0.637985 O\n0.932314 0.245398 0.862015 O\n0.567686 0.254602 0.362015 O\n0.567686 0.245398 0.862015 O\n0.932314 0.254602 0.362015 O\n0.067686 0.754602 0.137985 O\n0.432314 0.745398 0.637985 O\n",
"nsites": 32,
"nelements": 5,
"elements": [
"Cs",
"H",
"S",
"N",
"O"
],
"chemical_system": "Cs-H-N-O-S",
"density": 2.964072667386892,
"density_atomic": 0.06236068580944168,
"volume": 513.1438114356828,
"volume_molar": 9.65695082058931,
"formula_full": "Cs4 H8 S4 N4 O12",
"formula_reduced": "CsH2SNO3",
"formula_anonymous": "ABCD2E3",
"energy": -185.4138826,
"energy_per_atom": -5.79418383125,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -175.7258826,
"band_gap": 4.8628,
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"is_magnetic": false,
"total_magnetization": 0.0001561,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.930000Z",
"spacegroup": 62
}
]
}