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{
"id": "mp-1183248",
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{
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"formula_full": "Nd8 Fe56 B2 C2",
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"spacegroup": 65
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{
"id": "mp-1235102",
"created_at": "2022-09-04T14:42:52.506998Z",
"structure_string": "Li1 Nb3 O7 F1\n1.0\n0.002852 3.905958 0.000000\n-10.705019 1.953929 0.000000\n0.000000 0.000000 4.048498\nLi Nb O F\n1 3 7 1\ndirect\n0.288223 0.414215 0.500000 Li\n0.186833 0.618383 0.000000 Nb\n0.823485 0.342254 0.000000 Nb\n0.029717 0.980321 0.000000 Nb\n0.104856 0.790162 0.000000 O\n0.196381 0.597532 0.500000 O\n0.714919 0.560901 0.000000 O\n0.298850 0.391738 0.000000 O\n0.817789 0.352383 0.500000 O\n0.915647 0.168279 0.000000 O\n0.518525 0.979247 0.000000 O\n0.021442 0.979586 0.500000 F\n",
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{
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"structure_string": "Li8 Mn2 Co4 O14\n1.0\n1.444117 16.927316 0.000000\n-1.444117 16.927316 0.000000\n0.000000 0.308274 5.168193\nLi Mn Co O\n8 2 4 14\ndirect\n0.497270 0.497270 0.503736 Li\n0.070298 0.070298 0.635230 Li\n0.643165 0.643165 0.783991 Li\n0.213701 0.213701 0.930800 Li\n0.787276 0.787276 0.073432 Li\n0.927601 0.927601 0.366519 Li\n0.360434 0.360434 0.218351 Li\n0.428707 0.428707 0.851036 Li\n0.996833 0.996833 0.988543 Mn\n0.143000 0.143000 0.285718 Mn\n0.570458 0.570458 0.128140 Co\n0.715534 0.715534 0.440103 Co\n0.286728 0.286728 0.575730 Co\n0.861837 0.861837 0.733559 Co\n0.467798 0.467798 0.159588 O\n0.035819 0.035819 0.288775 O\n0.608931 0.608931 0.434463 O\n0.182041 0.182041 0.611866 O\n0.755271 0.755271 0.729876 O\n0.888115 0.888115 0.021134 O\n0.320218 0.320218 0.851174 O\n0.531487 0.531487 0.840061 O\n0.104067 0.104067 0.957049 O\n0.677362 0.677362 0.133834 O\n0.252382 0.252382 0.284157 O\n0.817104 0.817104 0.426419 O\n0.966964 0.966964 0.705203 O\n0.389599 0.389599 0.541515 O\n",
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{
"id": "mp-980005",
"created_at": "2022-09-04T14:42:52.555529Z",
"structure_string": "Ac1 Yb1 Rh2\n1.0\n0.000000 3.547718 3.547718\n3.547718 0.000000 3.547718\n3.547718 3.547718 0.000000\nAc Yb Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ac\n0.000000 0.000000 0.000000 Yb\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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{
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"structure_string": "Ca1 Ag2 Ge2\n1.0\n-2.188589 2.188589 5.502528\n2.188589 -2.188589 5.502528\n2.188589 2.188589 -5.502528\nCa Ag Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.250000 0.750000 0.500000 Ag\n0.750000 0.250000 0.500000 Ag\n0.389492 0.389492 0.000000 Ge\n0.610508 0.610508 0.000000 Ge\n",
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{
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{
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"structure_string": "Sm1 B2 Rh3\n1.0\n2.739157 -4.744359 0.000000\n2.739157 4.744359 0.000000\n0.000000 0.000000 3.135946\nSm B Rh\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Sm\n0.333333 0.666667 0.000000 B\n0.666667 0.333333 0.000000 B\n0.500000 0.000000 0.500000 Rh\n0.500000 0.500000 0.500000 Rh\n0.000000 0.500000 0.500000 Rh\n",
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{
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{
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"structure_string": "Mg12 Cu2 Ni2\n1.0\n4.724748 0.000000 0.000000\n0.000000 6.136609 0.000000\n0.000000 0.000000 10.238428\nMg Cu Ni\n12 2 2\ndirect\n0.500000 0.250759 0.584617 Mg\n0.500000 0.749241 0.584617 Mg\n0.000000 0.245975 0.409506 Mg\n0.000000 0.754025 0.409506 Mg\n0.000000 0.000000 0.671841 Mg\n0.000000 0.000000 0.174127 Mg\n0.500000 0.750759 0.084617 Mg\n0.500000 0.249241 0.084617 Mg\n0.000000 0.745975 0.909506 Mg\n0.000000 0.254025 0.909506 Mg\n0.000000 0.500000 0.171841 Mg\n0.000000 0.500000 0.674127 Mg\n0.500000 0.000000 0.832840 Cu\n0.500000 0.500000 0.332840 Cu\n0.500000 0.000000 0.332950 Ni\n0.500000 0.500000 0.832950 Ni\n",
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{
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"structure_string": "Tb2 Si3 Ge1\n1.0\n0.000000 -3.968268 0.000000\n-4.001457 0.000000 0.000000\n-2.000728 -1.984133 -7.625631\nTb Si Ge\n2 3 1\ndirect\n0.880397 0.630397 0.739207 Tb\n0.121724 0.371724 0.256553 Tb\n0.461516 0.211516 0.576969 Si\n0.542377 0.792377 0.415246 Si\n0.699910 0.949910 0.100179 Si\n0.294076 0.044076 0.911847 Ge\n",
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"formula_anonymous": "AB2C3",
"energy": -33.16024328,
"energy_per_atom": -5.526707213333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.37324328,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009851,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.139000Z",
"spacegroup": 44
},
{
"id": "mp-1193134",
"created_at": "2022-09-04T14:42:52.550811Z",
"structure_string": "Gd4 Mo4 Br4 O16\n1.0\n6.975854 0.000000 0.000000\n-0.300309 7.372615 0.000000\n-3.299484 -3.283296 10.197454\nGd Mo Br O\n4 4 4 16\ndirect\n0.641999 0.123610 0.730130 Gd\n0.358001 0.876390 0.269870 Gd\n0.394868 0.647322 0.769291 Gd\n0.605132 0.352678 0.230709 Gd\n0.736083 0.815687 0.134116 Mo\n0.263917 0.184313 0.865884 Mo\n0.774663 0.591028 0.630851 Mo\n0.225337 0.408972 0.369149 Mo\n0.258104 0.982087 0.516377 Br\n0.741896 0.017913 0.483623 Br\n0.197071 0.716862 0.981475 Br\n0.802929 0.283138 0.018525 Br\n0.673521 0.727865 0.960672 O\n0.326479 0.272135 0.039328 O\n0.003273 0.865431 0.206936 O\n0.996727 0.134569 0.793064 O\n0.625587 0.654604 0.200478 O\n0.374413 0.345396 0.799522 O\n0.389019 0.976613 0.818141 O\n0.610981 0.023387 0.181859 O\n0.042141 0.637224 0.677341 O\n0.957859 0.362776 0.322659 O\n0.698896 0.422888 0.703239 O\n0.301104 0.577112 0.296761 O\n0.678345 0.505821 0.455879 O\n0.321655 0.494179 0.544121 O\n0.659848 0.797365 0.700629 O\n0.340152 0.202635 0.299371 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Gd",
"Mo",
"Br",
"O"
],
"chemical_system": "Br-Gd-Mo-O",
"density": 5.029086389796394,
"density_atomic": 0.053388453195217886,
"volume": 524.4579740419979,
"volume_molar": 11.279856222804778,
"formula_full": "Gd4 Mo4 Br4 O16",
"formula_reduced": "GdMoBrO4",
"formula_anonymous": "ABCD4",
"energy": -257.59521322,
"energy_per_atom": -9.199829043571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -231.65921322,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.254000Z",
"spacegroup": 2
}
]
}