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{
"id": "mp-1228041",
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{
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{
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"structure_string": "Yb4 Si12 Ni20\n1.0\n18.693043 0.000000 0.000000\n0.000000 3.771789 0.000000\n0.000000 0.000000 6.680850\nYb Si Ni\n4 12 20\ndirect\n0.643221 0.250000 0.622375 Yb\n0.143221 0.250000 0.877625 Yb\n0.356779 0.750000 0.377625 Yb\n0.856779 0.750000 0.122375 Yb\n0.914969 0.250000 0.416394 Si\n0.414969 0.250000 0.083606 Si\n0.085031 0.750000 0.583606 Si\n0.585031 0.750000 0.916394 Si\n0.737280 0.250000 0.121250 Si\n0.237280 0.250000 0.378750 Si\n0.262720 0.750000 0.878750 Si\n0.762720 0.750000 0.621250 Si\n0.924754 0.250000 0.845531 Si\n0.424754 0.250000 0.654469 Si\n0.075246 0.750000 0.154469 Si\n0.575246 0.750000 0.345531 Si\n0.798765 0.250000 0.813835 Ni\n0.298765 0.250000 0.686165 Ni\n0.201235 0.750000 0.186165 Ni\n0.701235 0.750000 0.313835 Ni\n0.994566 0.250000 0.131635 Ni\n0.494566 0.250000 0.368365 Ni\n0.005434 0.750000 0.868365 Ni\n0.505434 0.750000 0.631635 Ni\n0.514710 0.250000 0.881736 Ni\n0.014710 0.250000 0.618264 Ni\n0.485290 0.750000 0.118264 Ni\n0.985290 0.750000 0.381736 Ni\n0.614751 0.250000 0.144817 Ni\n0.114751 0.250000 0.355183 Ni\n0.385249 0.750000 0.855183 Ni\n0.885249 0.750000 0.644817 Ni\n0.794033 0.250000 0.429306 Ni\n0.294033 0.250000 0.070694 Ni\n0.205967 0.750000 0.570694 Ni\n0.705967 0.750000 0.929306 Ni\n",
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{
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{
"id": "mp-755441",
"created_at": "2022-09-04T14:39:58.929390Z",
"structure_string": "Sr4 Ta4 N4 O8\n1.0\n8.179197 0.000000 0.000000\n0.000000 5.730442 0.000000\n0.000000 0.083094 5.739938\nSr Ta N O\n4 4 4 8\ndirect\n0.000000 0.992904 0.994202 Sr\n0.000000 0.492740 0.488957 Sr\n0.500000 0.512280 0.491109 Sr\n0.500000 0.015510 0.995353 Sr\n0.242140 0.494145 0.986676 Ta\n0.757860 0.494145 0.986676 Ta\n0.258882 0.007466 0.502242 Ta\n0.741118 0.007466 0.502242 Ta\n0.500000 0.001854 0.460974 N\n0.263585 0.270578 0.730261 N\n0.736415 0.270578 0.730261 N\n0.000000 0.517062 0.969450 N\n0.500000 0.491573 0.050181 O\n0.774079 0.224147 0.227728 O\n0.225921 0.224147 0.227728 O\n0.234620 0.722033 0.281629 O\n0.765380 0.722033 0.281629 O\n0.000000 0.986492 0.535351 O\n0.274808 0.775249 0.778892 O\n0.725192 0.775249 0.778892 O\n",
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{
"id": "mp-1219698",
"created_at": "2022-09-04T14:46:13.520044Z",
"structure_string": "Pr2 Bi2 Ru4 O14\n1.0\n-3.668747 3.712221 5.212194\n3.668747 -3.712221 5.212194\n3.668747 3.712221 -5.212194\nPr Bi Ru O\n2 2 4 14\ndirect\n0.500000 0.500000 0.000000 Pr\n0.000000 0.500000 0.500000 Pr\n0.500000 0.500000 0.500000 Bi\n0.500000 0.000000 0.000000 Bi\n0.000000 0.000000 0.500000 Ru\n0.000000 0.500000 0.000000 Ru\n0.000000 0.000000 0.000000 Ru\n0.500000 0.000000 0.500000 Ru\n0.624445 0.374445 0.250000 O\n0.375555 0.625555 0.750000 O\n0.327092 0.071873 0.653201 O\n0.918672 0.071873 0.244781 O\n0.921422 0.671422 0.250000 O\n0.918672 0.673891 0.846799 O\n0.327092 0.673891 0.255219 O\n0.326647 0.076647 0.250000 O\n0.672908 0.928127 0.346799 O\n0.081328 0.928127 0.755219 O\n0.078578 0.328578 0.750000 O\n0.081328 0.326109 0.153201 O\n0.672908 0.326109 0.744781 O\n0.673353 0.923353 0.750000 O\n",
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{
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"structure_string": "Tb16 Mg4 Rh4\n1.0\n0.000000 6.883996 6.883996\n6.883996 0.000000 6.883996\n6.883996 6.883996 0.000000\nTb Mg Rh\n16 4 4\ndirect\n0.348062 0.348062 0.348062 Tb\n0.348062 0.348062 0.955814 Tb\n0.348062 0.955814 0.348062 Tb\n0.955814 0.348062 0.348062 Tb\n0.813059 0.186941 0.186941 Tb\n0.186941 0.813059 0.813059 Tb\n0.186941 0.813059 0.186941 Tb\n0.813059 0.186941 0.813059 Tb\n0.186941 0.186941 0.813059 Tb\n0.813059 0.813059 0.186941 Tb\n0.935346 0.564654 0.564654 Tb\n0.564654 0.935346 0.935346 Tb\n0.564654 0.935346 0.564654 Tb\n0.935346 0.564654 0.935346 Tb\n0.564654 0.564654 0.935346 Tb\n0.935346 0.935346 0.564654 Tb\n0.579578 0.579578 0.579578 Mg\n0.579578 0.579578 0.261267 Mg\n0.579578 0.261267 0.579578 Mg\n0.261267 0.579578 0.579578 Mg\n0.142398 0.142398 0.142398 Rh\n0.142398 0.142398 0.572805 Rh\n0.142398 0.572805 0.142398 Rh\n0.572805 0.142398 0.142398 Rh\n",
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{
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{
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{
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"structure_string": "Tb2 Ga2\n1.0\n2.177883 -5.481210 0.000000\n2.177883 5.481210 0.000000\n0.000000 0.000000 4.094672\nTb Ga\n2 2\ndirect\n0.860627 0.139373 0.750000 Tb\n0.139373 0.860627 0.250000 Tb\n0.575629 0.424371 0.750000 Ga\n0.424371 0.575629 0.250000 Ga\n",
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{
"id": "mp-1208908",
"created_at": "2022-09-04T14:40:06.616823Z",
"structure_string": "Sm8 Pd2 O14\n1.0\n-6.871259 0.000000 0.000000\n-0.761355 -7.172656 0.000000\n2.462809 2.469420 7.112348\nSm Pd O\n8 2 14\ndirect\n0.220517 0.611014 0.210914 Sm\n0.779483 0.388986 0.789086 Sm\n0.642799 0.853493 0.142833 Sm\n0.357201 0.146507 0.857167 Sm\n0.790532 0.399465 0.274696 Sm\n0.209468 0.600535 0.725304 Sm\n0.665875 0.832164 0.621767 Sm\n0.334125 0.167836 0.378233 Sm\n0.000000 0.000000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.297953 0.916978 0.507196 O\n0.702047 0.083022 0.492804 O\n0.852568 0.582920 0.101072 O\n0.147432 0.417080 0.898928 O\n0.472199 0.241067 0.176636 O\n0.527801 0.758933 0.823364 O\n0.569027 0.667986 0.302604 O\n0.430973 0.332014 0.697396 O\n0.943712 0.070281 0.257090 O\n0.056288 0.929719 0.742910 O\n0.269507 0.860099 0.086731 O\n0.730493 0.139901 0.913269 O\n0.842634 0.541046 0.598063 O\n0.157366 0.458954 0.401937 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Sm",
"Pd",
"O"
],
"chemical_system": "O-Pd-Sm",
"density": 7.767607046268196,
"density_atomic": 0.0684670982636121,
"volume": 350.533330733474,
"volume_molar": 8.795671078119227,
"formula_full": "Sm8 Pd2 O14",
"formula_reduced": "Sm4PdO7",
"formula_anonymous": "AB4C7",
"energy": -197.5708323,
"energy_per_atom": -8.2321180125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.9528323,
"band_gap": 1.0884999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029215,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.404000Z",
"spacegroup": 2
},
{
"id": "mp-1022732",
"created_at": "2022-09-04T14:39:32.637549Z",
"structure_string": "Fe2 Bi2 As2 O2\n1.0\n4.016013 0.000000 0.000000\n0.000000 4.016013 0.000000\n0.000000 0.000000 9.430496\nFe Bi As O\n2 2 2 2\ndirect\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.867375 Bi\n0.500000 0.000000 0.132625 Bi\n0.000000 0.500000 0.321782 As\n0.500000 0.000000 0.678218 As\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Fe",
"Bi",
"As",
"O"
],
"chemical_system": "As-Bi-Fe-O",
"density": 7.767743064958811,
"density_atomic": 0.052597515691921455,
"volume": 152.0984383912401,
"volume_molar": 11.44947756710295,
"formula_full": "Fe2 Bi2 As2 O2",
"formula_reduced": "FeBiAsO",
"formula_anonymous": "ABCD",
"energy": -47.11202071,
"energy_per_atom": -5.88900258875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.22602071,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.5420722,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.321000Z",
"spacegroup": 129
}
]
}