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{
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{
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{
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{
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"structure_string": "Li4 Ti2 Fe6 O16\n1.0\n0.083685 -3.493245 4.936040\n5.986677 -0.051301 0.065538\n-0.005792 6.849899 4.839485\nLi Ti Fe O\n4 2 6 16\ndirect\n0.997209 0.242206 0.131935 Li\n0.499862 0.744694 0.631321 Li\n0.000752 0.754270 0.869066 Li\n0.501402 0.256237 0.368522 Li\n0.009667 0.999466 0.500917 Ti\n0.509084 0.504637 0.998625 Ti\n0.495847 0.002000 0.000394 Fe\n0.748628 0.246974 0.748032 Fe\n0.749138 0.752175 0.252653 Fe\n0.995183 0.497237 0.499626 Fe\n0.248863 0.746811 0.247893 Fe\n0.248962 0.252567 0.752807 Fe\n0.002116 0.519701 0.271462 O\n0.501667 0.021283 0.771741 O\n0.994118 0.479334 0.727944 O\n0.494286 0.980593 0.228047 O\n0.230360 0.761605 0.491230 O\n0.728783 0.263032 0.991137 O\n0.783673 0.744460 0.495886 O\n0.283012 0.247143 0.995899 O\n0.992791 0.973728 0.266128 O\n0.492575 0.475664 0.765251 O\n0.007329 0.024108 0.734993 O\n0.507409 0.525317 0.233954 O\n0.216554 0.254045 0.504596 O\n0.717042 0.756452 0.004509 O\n0.771820 0.236063 0.507954 O\n0.271870 0.738197 0.007476 O\n",
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"structure_string": "Li3 Cr2 Fe2 O8\n1.0\n2.981781 5.152006 0.000000\n-2.981781 5.152006 0.000000\n0.000000 3.411517 4.871656\nLi Cr Fe O\n3 2 2 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.784841 0.229995 0.731908 O\n0.770738 0.770738 0.717016 O\n0.770005 0.215159 0.268092 O\n0.758338 0.758338 0.258232 O\n0.241662 0.241662 0.741768 O\n0.229995 0.784841 0.731908 O\n0.229262 0.229262 0.282984 O\n0.215159 0.770005 0.268092 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-O",
"density": 4.0437881360654515,
"density_atomic": 0.10021495738037517,
"volume": 149.67825554289374,
"volume_molar": 6.009223490603709,
"formula_full": "Li3 Cr2 Fe2 O8",
"formula_reduced": "Li3Cr2(FeO4)2",
"formula_anonymous": "A2B2C3D8",
"energy": -112.49061898,
"energy_per_atom": -7.499374598666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.48461898,
"band_gap": 0.5640000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.9999982,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.823000Z",
"spacegroup": 12
},
{
"id": "mp-1120782",
"created_at": "2022-09-04T14:46:17.670140Z",
"structure_string": "V4 Bi4\n1.0\n3.491399 0.000000 0.000000\n0.000000 7.300479 0.000000\n0.000000 0.000000 6.683974\nV Bi\n4 4\ndirect\n0.258633 0.001157 0.145978 V\n0.758633 0.998843 0.854022 V\n0.758633 0.498843 0.645978 V\n0.258633 0.501157 0.354022 V\n0.258667 0.187473 0.578371 Bi\n0.758667 0.812527 0.421629 Bi\n0.758667 0.312527 0.078371 Bi\n0.258667 0.687473 0.921629 Bi\n",
"nsites": 8,
"nelements": 2,
"elements": [
"V",
"Bi"
],
"chemical_system": "Bi-V",
"density": 10.133660974118778,
"density_atomic": 0.04695743823152369,
"volume": 170.3670451645167,
"volume_molar": 12.824679085574962,
"formula_full": "V4 Bi4",
"formula_reduced": "VBi",
"formula_anonymous": "AB",
"energy": -49.35392252,
"energy_per_atom": -6.169240315,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.35392252,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0044551,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.129000Z",
"spacegroup": 62
}
]
}