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{
"id": "mp-1093631",
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{
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{
"id": "mp-862927",
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{
"id": "mp-982380",
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"structure_string": "Li4 Mg2\n1.0\n1.550101 5.670855 0.000000\n-1.550101 5.670855 0.000000\n0.000000 2.030687 7.001784\nLi Mg\n4 2\ndirect\n0.998944 0.998944 0.001475 Li\n0.277905 0.277905 0.943906 Li\n0.665675 0.665675 0.668256 Li\n0.333308 0.333308 0.334377 Li\n0.942489 0.942489 0.614583 Mg\n0.615013 0.615013 0.270735 Mg\n",
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{
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"structure_string": "Ni4 Ge8\n1.0\n2.902128 -5.455525 0.000000\n2.902128 5.455525 0.000000\n0.000000 0.000000 5.800883\nNi Ge\n4 8\ndirect\n0.884491 0.115509 0.000000 Ni\n0.615509 0.384491 0.500000 Ni\n0.115509 0.884491 0.000000 Ni\n0.384491 0.615509 0.500000 Ni\n0.845670 0.845670 0.656669 Ge\n0.654330 0.654330 0.156669 Ge\n0.345670 0.345670 0.843331 Ge\n0.154330 0.154330 0.343331 Ge\n0.502312 0.002312 0.750000 Ge\n0.997688 0.497688 0.250000 Ge\n0.497688 0.997688 0.250000 Ge\n0.002312 0.502312 0.750000 Ge\n",
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"formula_full": "Ni4 Ge8",
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{
"id": "mp-1215743",
"created_at": "2022-09-04T14:41:17.784669Z",
"structure_string": "Zn4 Ga4 Fe4 O16\n1.0\n4.244315 -4.244314 0.000001\n-4.250109 -4.250108 0.000001\n0.000000 0.000002 -8.510240\nZn Ga Fe O\n4 4 4 16\ndirect\n0.000000 0.249999 0.124175 Zn\n0.500000 0.750000 0.624175 Zn\n0.500000 0.250000 0.375825 Zn\n0.000000 0.750000 0.875825 Zn\n0.750000 0.750001 0.250000 Ga\n0.250000 0.249999 0.750000 Ga\n0.250000 0.750001 0.250000 Ga\n0.750000 0.249999 0.750000 Ga\n0.000002 0.500000 0.500001 Fe\n0.500000 0.500001 0.000000 Fe\n0.500000 0.000001 0.000000 Fe\n0.999998 0.000001 0.499999 Fe\n0.229678 0.750002 0.487537 O\n0.729678 0.249998 0.987537 O\n0.770322 0.750002 0.487537 O\n0.270322 0.249998 0.987537 O\n0.270322 0.750002 0.012463 O\n0.770322 0.249998 0.512463 O\n0.729678 0.750002 0.012463 O\n0.229678 0.249998 0.512463 O\n0.000000 0.975542 0.259769 O\n0.500000 0.475542 0.759769 O\n0.000000 0.524458 0.259769 O\n0.500000 0.024457 0.759769 O\n0.500000 0.524458 0.240232 O\n0.000000 0.024458 0.740230 O\n0.500000 0.975542 0.240231 O\n0.000000 0.475542 0.740231 O\n",
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"formula_full": "Zn4 Ga4 Fe4 O16",
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{
"id": "mp-1174071",
"created_at": "2022-09-04T14:41:17.786925Z",
"structure_string": "Li4 Mn1 Co3 O8\n1.0\n-5.025308 0.000000 0.000000\n0.865940 5.094845 0.000000\n-0.124469 -1.731923 -5.635917\nLi Mn Co O\n4 1 3 8\ndirect\n0.248140 0.502915 0.624568 Li\n0.749361 0.497578 0.873308 Li\n0.250639 0.502422 0.126692 Li\n0.751860 0.497085 0.375432 Li\n0.500000 0.000000 0.000000 Mn\n0.989098 0.002981 0.257084 Co\n0.500000 0.000000 0.500000 Co\n0.010902 0.997019 0.742916 Co\n0.374095 0.227507 0.826194 O\n0.854776 0.223748 0.052416 O\n0.374763 0.226672 0.294429 O\n0.883948 0.237671 0.557932 O\n0.116052 0.762329 0.442068 O\n0.625237 0.773328 0.705571 O\n0.145224 0.776252 0.947584 O\n0.625905 0.772493 0.173806 O\n",
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{
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{
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{
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{
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"formation_energy_per_atom": null,
"energy_uncorrected": -21.30501369,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002924,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:17.170000Z",
"spacegroup": 42
},
{
"id": "mp-1202916",
"created_at": "2022-09-04T14:41:16.829971Z",
"structure_string": "U6 H4 O2 F24\n1.0\n4.770767 5.958350 -3.845926\n4.770767 -5.958350 -3.845926\n0.000923 0.000000 -8.623336\nU H O F\n6 4 2 24\ndirect\n0.205039 0.829348 0.928249 U\n0.829348 0.205039 0.928249 U\n0.320466 0.979113 0.321544 U\n0.979113 0.320466 0.321544 U\n0.411075 0.411075 0.441162 U\n0.782561 0.782561 0.768298 U\n0.467857 0.336147 0.796759 H\n0.336147 0.467857 0.796759 H\n0.786722 0.654092 0.475347 H\n0.654092 0.786722 0.475347 H\n0.429631 0.429631 0.710503 O\n0.734319 0.734319 0.527225 O\n0.384178 0.686923 0.396247 F\n0.686923 0.384178 0.396247 F\n0.282807 0.895847 0.112812 F\n0.895847 0.282807 0.112812 F\n0.322393 0.858300 0.612642 F\n0.858300 0.322393 0.612642 F\n0.492455 0.784599 0.842173 F\n0.784599 0.492455 0.842173 F\n0.349941 0.118745 0.698061 F\n0.118745 0.349941 0.698061 F\n0.627917 0.985249 0.240171 F\n0.985249 0.627917 0.240171 F\n0.445485 0.221962 0.315037 F\n0.221962 0.445485 0.315037 F\n0.534505 0.191174 0.987514 F\n0.191174 0.534505 0.987514 F\n0.977300 0.749320 0.884545 F\n0.749320 0.977300 0.884545 F\n0.051697 0.787241 0.518434 F\n0.787241 0.051697 0.518434 F\n0.999745 0.999745 0.997909 F\n0.082014 0.082014 0.529755 F\n0.180452 0.180452 0.174070 F\n0.602430 0.602430 0.110800 F\n",
"nsites": 36,
"nelements": 4,
"elements": [
"U",
"H",
"O",
"F"
],
"chemical_system": "F-H-O-U",
"density": 6.5043777922842,
"density_atomic": 0.07343793471605344,
"volume": 490.20986414165117,
"volume_molar": 8.200313343893056,
"formula_full": "U6 H4 O2 F24",
"formula_reduced": "U3H2OF12",
"formula_anonymous": "AB2C3D12",
"energy": -263.50978086,
"energy_per_atom": -7.319716134999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -251.04778086,
"band_gap": 0.0250000000000003,
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"is_magnetic": true,
"total_magnetization": 11.9999691,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.666000Z",
"spacegroup": 8
}
]
}