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{
"id": "mp-1208918",
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{
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"structure_string": "Mo2 N6 Cl12\n1.0\n8.902246 0.000000 0.000000\n0.000000 8.902246 0.000000\n0.000000 0.000000 7.389931\nMo N Cl\n2 6 12\ndirect\n0.500000 0.000000 0.500000 Mo\n0.000000 0.500000 0.000000 Mo\n0.500000 0.500000 0.500000 N\n0.500000 0.500000 0.000000 N\n0.086841 0.736788 0.500000 N\n0.913159 0.263212 0.500000 N\n0.263212 0.086841 0.000000 N\n0.736788 0.913159 0.000000 N\n0.749906 0.929174 0.500000 Cl\n0.250094 0.070826 0.500000 Cl\n0.070826 0.749906 0.000000 Cl\n0.929174 0.250094 0.000000 Cl\n0.450531 0.822719 0.278695 Cl\n0.549469 0.177281 0.278695 Cl\n0.177281 0.450531 0.778695 Cl\n0.822719 0.549469 0.778695 Cl\n0.549469 0.177281 0.721305 Cl\n0.450531 0.822719 0.721305 Cl\n0.822719 0.549469 0.221305 Cl\n0.177281 0.450531 0.221305 Cl\n",
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{
"id": "mp-1103225",
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"structure_string": "Pr8 Al4\n1.0\n5.310845 0.000000 0.000000\n0.000000 6.820173 0.000000\n0.000000 0.000000 9.925154\nPr Al\n8 4\ndirect\n0.250000 0.806164 0.922932 Pr\n0.250000 0.306164 0.577068 Pr\n0.750000 0.193836 0.077068 Pr\n0.750000 0.693836 0.422932 Pr\n0.250000 0.977280 0.298014 Pr\n0.250000 0.477280 0.201986 Pr\n0.750000 0.022720 0.701986 Pr\n0.750000 0.522720 0.798014 Pr\n0.250000 0.289107 0.898022 Al\n0.250000 0.789107 0.601978 Al\n0.750000 0.710893 0.101978 Al\n0.750000 0.210893 0.398022 Al\n",
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{
"id": "mp-559975",
"created_at": "2022-09-04T14:48:02.833079Z",
"structure_string": "Sr4 Mn4 O12\n1.0\n2.775628 -4.786469 0.000000\n2.775628 4.786469 0.000000\n0.000000 0.000000 9.289115\nSr Mn O\n4 4 12\ndirect\n0.661352 0.338648 0.250000 Sr\n0.019921 0.019921 0.000000 Sr\n0.338648 0.661352 0.750000 Sr\n0.980079 0.980079 0.500000 Sr\n0.686103 0.350836 0.887842 Mn\n0.649164 0.313897 0.612158 Mn\n0.313897 0.649164 0.387842 Mn\n0.350836 0.686103 0.112158 Mn\n0.634624 0.817628 0.267330 O\n0.820074 0.179926 0.750000 O\n0.182372 0.365376 0.232670 O\n0.179926 0.820074 0.250000 O\n0.365376 0.182372 0.767330 O\n0.947896 0.446200 0.478671 O\n0.052104 0.553800 0.978671 O\n0.445849 0.445849 0.500000 O\n0.554151 0.554151 0.000000 O\n0.817628 0.634624 0.732670 O\n0.446200 0.947896 0.521329 O\n0.553800 0.052104 0.021329 O\n",
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{
"id": "mp-1190353",
"created_at": "2022-09-04T14:48:02.950540Z",
"structure_string": "Na12 Rh4\n1.0\n5.075736 0.000000 0.000000\n0.000000 8.791626 0.000000\n0.000000 0.000000 9.020444\nNa Rh\n12 4\ndirect\n0.250000 0.881793 0.554329 Na\n0.250000 0.618207 0.054329 Na\n0.750000 0.118207 0.445671 Na\n0.750000 0.381793 0.945671 Na\n0.250000 0.961686 0.901351 Na\n0.250000 0.538314 0.401351 Na\n0.750000 0.038314 0.098649 Na\n0.750000 0.461686 0.598649 Na\n0.250000 0.258330 0.709242 Na\n0.250000 0.241670 0.209242 Na\n0.750000 0.741670 0.290758 Na\n0.750000 0.758330 0.790758 Na\n0.250000 0.592303 0.732131 Rh\n0.250000 0.907697 0.232131 Rh\n0.750000 0.407697 0.267869 Rh\n0.750000 0.092303 0.767869 Rh\n",
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{
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"created_at": "2022-09-04T14:48:11.173417Z",
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{
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{
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{
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"structure_string": "Sm2 Ga4 Co2\n1.0\n2.063260 -8.896650 0.000000\n2.063260 8.896650 0.000000\n0.000000 0.000000 4.089138\nSm Ga Co\n2 4 2\ndirect\n0.142505 0.857495 0.000000 Sm\n0.857495 0.142505 0.000000 Sm\n0.000000 0.000000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.291949 0.708051 0.500000 Ga\n0.708051 0.291949 0.500000 Ga\n0.426682 0.573318 0.500000 Co\n0.573318 0.426682 0.500000 Co\n",
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{
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"structure_string": "Cu2 Se2 O8\n1.0\n2.788755 -4.062423 0.000000\n2.788755 4.062423 0.000000\n0.000000 0.000000 6.675328\nCu Se O\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.651930 0.348070 0.250000 Se\n0.348070 0.651930 0.750000 Se\n0.761428 0.238572 0.462239 O\n0.238572 0.761428 0.537761 O\n0.223139 0.280797 0.750000 O\n0.776861 0.719203 0.250000 O\n0.761428 0.238572 0.037761 O\n0.238572 0.761428 0.962239 O\n0.719203 0.776861 0.750000 O\n0.280797 0.223139 0.250000 O\n",
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{
"id": "mp-1022547",
"created_at": "2022-09-04T14:48:03.067156Z",
"structure_string": "K2 Mg12 Fe2\n1.0\n4.977753 0.000000 0.000000\n0.000000 6.727477 0.000000\n0.000000 0.000000 11.207660\nK Mg Fe\n2 12 2\ndirect\n0.500000 0.500000 0.155875 K\n0.500000 0.000000 0.655875 K\n0.000000 0.219536 0.073813 Mg\n0.000000 0.780464 0.073813 Mg\n0.000000 0.500000 0.841826 Mg\n0.500000 0.218738 0.903472 Mg\n0.500000 0.781262 0.903472 Mg\n0.500000 0.500000 0.669206 Mg\n0.000000 0.719536 0.573813 Mg\n0.000000 0.280464 0.573813 Mg\n0.000000 0.000000 0.341826 Mg\n0.500000 0.718738 0.403472 Mg\n0.500000 0.281262 0.403472 Mg\n0.500000 0.000000 0.169206 Mg\n0.000000 0.500000 0.378523 Fe\n0.000000 0.000000 0.878523 Fe\n",
"nsites": 16,
"nelements": 3,
"elements": [
"K",
"Mg",
"Fe"
],
"chemical_system": "Fe-K-Mg",
"density": 2.1305263326206183,
"density_atomic": 0.042630406186605685,
"volume": 375.3189667009821,
"volume_molar": 14.126397796069169,
"formula_full": "K2 Mg12 Fe2",
"formula_reduced": "KMg6Fe",
"formula_anonymous": "ABC6",
"energy": -32.35891296,
"energy_per_atom": -2.02243206,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.35891296,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.2515251,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.846000Z",
"spacegroup": 38
}
]
}