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{
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{
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{
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{
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{
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{
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"structure_string": "Li14 Mn10 O24\n1.0\n5.401004 0.066796 -2.212679\n2.621002 5.021929 6.504322\n2.810461 -5.467844 6.843258\nLi Mn O\n14 10 24\ndirect\n0.500137 0.333331 0.999997 Li\n0.999875 0.833316 0.499994 Li\n0.744080 0.580519 0.751599 Li\n0.255873 0.086192 0.248361 Li\n0.256093 0.579510 0.753786 Li\n0.743881 0.087162 0.246257 Li\n0.253245 0.417714 0.243593 Li\n0.747246 0.918752 0.747106 Li\n0.746881 0.248982 0.756365 Li\n0.252727 0.747888 0.252857 Li\n0.494263 0.661612 0.003224 Li\n0.996840 0.173858 0.478393 Li\n0.003156 0.492852 0.521527 Li\n0.505691 0.004980 0.996893 Li\n0.499835 0.833297 0.499974 Mn\n0.000112 0.333397 0.999974 Mn\n0.498932 0.497769 0.509312 Mn\n0.998536 0.997482 0.007922 Mn\n0.001442 0.669307 0.992084 Mn\n0.501015 0.168707 0.490695 Mn\n0.255540 0.250592 0.756204 Mn\n0.746747 0.752708 0.249981 Mn\n0.744575 0.416029 0.243812 Mn\n0.253271 0.913829 0.750266 Mn\n0.986415 0.269074 0.223513 O\n0.489705 0.766907 0.723572 O\n0.013727 0.397650 0.776486 O\n0.510173 0.899732 0.276410 O\n0.227377 0.828927 0.007282 O\n0.734504 0.335044 0.501731 O\n0.772708 0.837824 0.992726 O\n0.265501 0.331564 0.498218 O\n0.221923 0.502537 0.000873 O\n0.727210 0.999764 0.500979 O\n0.778212 0.164239 0.999106 O\n0.272665 0.666850 0.498972 O\n0.976623 0.593654 0.221480 O\n0.478448 0.079620 0.754484 O\n0.521590 0.587019 0.245449 O\n0.023481 0.073074 0.778512 O\n0.224122 0.160464 0.014609 O\n0.733364 0.668187 0.507959 O\n0.776051 0.506283 0.985381 O\n0.266267 0.998433 0.492039 O\n0.488373 0.403699 0.755711 O\n0.984847 0.915737 0.226763 O\n0.015045 0.750968 0.773234 O\n0.511678 0.262964 0.244333 O\n",
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"volume": 104.17497647912134,
"volume_molar": 8.9622338860994,
"formula_full": "Ca3 B1 N3",
"formula_reduced": "Ca3BN3",
"formula_anonymous": "AB3C3",
"energy": -46.37527977,
"energy_per_atom": -6.625039967142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.29227977,
"band_gap": 0.5682,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.63e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.863000Z",
"spacegroup": 123
},
{
"id": "mp-1111349",
"created_at": "2022-09-04T14:41:25.835592Z",
"structure_string": "Na1 Li2 Cr1 F6\n1.0\n5.750627 0.000000 0.000000\n2.875313 4.980189 0.000000\n2.875313 1.660063 4.695367\nNa Li Cr F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Na\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.000000 0.000000 0.000000 Cr\n0.234931 0.765069 0.234931 F\n0.765069 0.765069 0.234931 F\n0.765069 0.234931 0.765069 F\n0.765069 0.234931 0.234931 F\n0.234931 0.765069 0.765069 F\n0.234931 0.234931 0.765069 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Na",
"Li",
"Cr",
"F"
],
"chemical_system": "Cr-F-Li-Na",
"density": 2.5050205176772433,
"density_atomic": 0.07436514565112771,
"volume": 134.47159838714515,
"volume_molar": 8.098068937095771,
"formula_full": "Na1 Li2 Cr1 F6",
"formula_reduced": "NaLi2CrF6",
"formula_anonymous": "ABC2D6",
"energy": -54.91641576,
"energy_per_atom": -5.491641576,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.14541576,
"band_gap": 4.299,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9999324,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.139000Z",
"spacegroup": 225
}
]
}