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{
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{
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"nsites": 244,
"nelements": 7,
"elements": [
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"chemical_system": "C-Er-F-H-N-O-S",
"density": 2.2096016829181484,
"density_atomic": 0.07394041518145782,
"volume": 3299.954421424298,
"volume_molar": 8.144586076803884,
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"formula_reduced": "ErH10C6S6N3O17F18",
"formula_anonymous": "AB3C6D6E10F17G18",
"energy": -1435.4051167900002,
"energy_per_atom": -5.882807855696722,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1351.09311679,
"band_gap": 5.6435,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004976,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.291000Z",
"spacegroup": 14
},
{
"id": "mp-1195523",
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},
{
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"elements": [
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"formula_full": "Mo4 P16 H152 C52 N16 Cl16",
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"updated_at": "2021-11-28T01:35:28.492000Z",
"spacegroup": 14
},
{
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{
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"updated_at": "2021-11-28T01:38:12.861000Z",
"spacegroup": 2
},
{
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"structure_string": "Sr40 Fe18 Co2 Mo20 O120\n1.0\n4.889416 -0.003139 -2.815181\n-16.258072 45.959118 -28.185199\n0.029953 0.033829 11.336025\nSr Fe Co Mo O\n40 18 2 20 120\ndirect\n0.250732 0.075073 0.750388 Sr\n0.250768 0.275009 0.750716 Sr\n0.249767 0.174835 0.749405 Sr\n0.249937 0.375019 0.749469 Sr\n0.251570 0.475109 0.750493 Sr\n0.251943 0.574800 0.751155 Sr\n0.249455 0.674634 0.748879 Sr\n0.257052 0.775441 0.756314 Sr\n0.256841 0.876040 0.756449 Sr\n0.250555 0.975017 0.750351 Sr\n0.250357 0.074806 0.248840 Sr\n0.250787 0.174745 0.250559 Sr\n0.250719 0.274961 0.249241 Sr\n0.250719 0.374971 0.248750 Sr\n0.250454 0.474971 0.250286 Sr\n0.250207 0.575102 0.249215 Sr\n0.244567 0.673560 0.245438 Sr\n0.244819 0.774396 0.243522 Sr\n0.246853 0.875585 0.247367 Sr\n0.248740 0.974778 0.248050 Sr\n0.749793 0.024898 0.750785 Sr\n0.749546 0.125029 0.749714 Sr\n0.749281 0.225029 0.751250 Sr\n0.749281 0.325039 0.750759 Sr\n0.749213 0.425255 0.749441 Sr\n0.749643 0.525194 0.751160 Sr\n0.751260 0.625222 0.751950 Sr\n0.753147 0.724415 0.752633 Sr\n0.755181 0.825604 0.756478 Sr\n0.755433 0.926440 0.754562 Sr\n0.748057 0.025200 0.248845 Sr\n0.748430 0.124891 0.249507 Sr\n0.750063 0.224981 0.250531 Sr\n0.749232 0.324991 0.249284 Sr\n0.750233 0.425165 0.250595 Sr\n0.749268 0.524927 0.249612 Sr\n0.749445 0.624983 0.249649 Sr\n0.743159 0.723960 0.243551 Sr\n0.742948 0.824559 0.243686 Sr\n0.750545 0.925366 0.251121 Sr\n0.000539 0.000203 0.502648 Fe\n0.001869 0.100078 0.501130 Fe\n0.999544 0.200108 0.498739 Fe\n0.000000 0.300000 0.500000 Fe\n0.000456 0.399892 0.501261 Fe\n0.998131 0.499922 0.498870 Fe\n-0.000539 0.599797 0.497352 Fe\n0.000000 0.800000 0.500000 Fe\n0.004239 0.999910 0.001385 Fe\n0.998920 0.099671 0.999474 Fe\n0.998547 0.200125 0.999898 Fe\n0.000000 0.300000 0.000000 Fe\n0.001453 0.399875 0.000102 Fe\n0.995761 0.600090 -0.001385 Fe\n0.000000 0.800000 0.000000 Fe\n0.005262 0.900775 0.005187 Fe\n0.001080 0.500329 0.000526 Fe\n0.994738 0.699225 0.994813 Fe\n-0.001274 0.699477 0.498623 Co\n0.001274 0.900523 0.501377 Co\n0.500050 0.049890 0.499802 Mo\n0.498867 0.149871 0.498855 Mo\n0.499880 0.250008 0.499863 Mo\n0.500120 0.349992 0.500137 Mo\n0.501133 0.450129 0.501145 Mo\n0.499950 0.550110 0.500198 Mo\n0.498617 0.649906 0.498645 Mo\n0.499645 0.749432 0.498759 Mo\n0.501383 0.950094 0.501355 Mo\n0.500355 0.850568 0.501241 Mo\n0.500769 0.049995 0.000071 Mo\n0.500024 0.149982 -0.000122 Mo\n0.499192 0.249887 0.999528 Mo\n0.500808 0.350113 0.000472 Mo\n0.499976 0.450018 0.000122 Mo\n0.499231 0.550005 -0.000071 Mo\n0.498925 0.649773 -0.000559 Mo\n0.498541 0.749508 0.998183 Mo\n0.501075 0.950227 0.000559 Mo\n0.501459 0.850492 0.001817 Mo\n0.247750 0.124879 0.749186 O\n0.250052 0.025304 0.750481 O\n0.248933 0.225507 0.753093 O\n0.249737 0.325447 0.753228 O\n0.249099 0.424986 0.749319 O\n0.247444 0.525276 0.750095 O\n0.255785 0.626075 0.757787 O\n0.260169 0.726489 0.761324 O\n0.253769 0.825125 0.753371 O\n0.258948 0.925694 0.759587 O\n0.214225 0.071488 0.499995 O\n0.213066 0.171430 0.500905 O\n0.213605 0.271350 0.499454 O\n0.213617 0.371381 0.498040 O\n0.214087 0.471711 0.500918 O\n0.214613 0.571747 0.501391 O\n0.217989 0.670687 0.500767 O\n0.221350 0.771147 0.501008 O\n0.224286 0.870265 0.499534 O\n0.215493 0.971571 0.499372 O\n0.289532 0.022324 0.499576 O\n0.291381 0.122347 0.500023 O\n0.293673 0.222325 0.504126 O\n0.291380 0.322327 0.503216 O\n0.290421 0.422591 0.500163 O\n0.293172 0.522792 0.502440 O\n0.288904 0.622212 0.502067 O\n0.295473 0.722669 0.500664 O\n0.290687 0.821884 0.499885 O\n0.287897 0.922468 0.499483 O\n0.248962 0.025127 0.250269 O\n0.248302 0.124973 0.248627 O\n0.254844 0.225437 0.253502 O\n0.253163 0.325274 0.252797 O\n0.248490 0.425073 0.249566 O\n0.250793 0.525140 0.250443 O\n0.250949 0.624839 0.249407 O\n0.258305 0.726128 0.259341 O\n0.257523 0.825577 0.257831 O\n0.248970 0.924787 0.249856 O\n0.749207 0.074860 0.749557 O\n0.751510 0.174927 0.750434 O\n0.746837 0.274726 0.747203 O\n0.745156 0.374563 0.746498 O\n0.751698 0.475027 0.751373 O\n0.751038 0.574873 0.749731 O\n0.751030 0.675213 0.750144 O\n0.742477 0.774423 0.742169 O\n0.741695 0.873872 0.740659 O\n0.749051 0.975161 0.750593 O\n0.706828 0.077208 0.497560 O\n0.709579 0.177409 0.499837 O\n0.708620 0.277673 0.496784 O\n0.706327 0.377675 0.495874 O\n0.708619 0.477653 0.499977 O\n0.710468 0.577676 0.500424 O\n0.712103 0.677532 0.500517 O\n0.704527 0.877331 0.499336 O\n0.709313 0.778116 0.500115 O\n0.711096 0.977788 0.497933 O\n0.221384 0.070618 0.998007 O\n0.225156 0.170809 0.001353 O\n0.218296 0.270847 0.998252 O\n0.217773 0.370822 0.997668 O\n0.224975 0.470642 0.000988 O\n0.221245 0.570506 0.998529 O\n0.216666 0.671750 0.003843 O\n0.213111 0.771610 0.000595 O\n0.208638 0.870723 0.995741 O\n0.216215 0.971265 0.001027 O\n0.785387 0.028253 0.498609 O\n0.785913 0.128289 0.499082 O\n0.786383 0.228619 0.501960 O\n0.786395 0.328650 0.500546 O\n0.785775 0.528512 0.500005 O\n0.786934 0.428570 0.499095 O\n0.784507 0.628429 0.500628 O\n0.775714 0.729735 0.500466 O\n0.778650 0.828853 0.498992 O\n0.782011 0.929313 0.499233 O\n0.283872 0.021639 -0.000323 O\n0.282067 0.121567 -0.000025 O\n0.286156 0.221517 0.001787 O\n0.284445 0.321705 0.001374 O\n0.281079 0.421533 -0.000491 O\n0.285022 0.521329 0.000384 O\n0.286387 0.621257 0.999746 O\n0.290804 0.721779 0.004327 O\n0.283588 0.821081 -0.000884 O\n0.285489 0.921060 0.998752 O\n0.752556 0.074724 0.249905 O\n0.750901 0.175014 0.250681 O\n0.750263 0.274554 0.246772 O\n0.751067 0.374493 0.246907 O\n0.752250 0.475121 0.250814 O\n0.749948 0.574696 0.249519 O\n0.741052 0.674306 0.240413 O\n0.739831 0.873511 0.238676 O\n0.746231 0.774875 0.246629 O\n0.744215 0.973925 0.242213 O\n0.714978 0.078671 0.999616 O\n0.715555 0.278295 0.998626 O\n0.718921 0.178467 0.000491 O\n0.713844 0.378483 0.998213 O\n0.717933 0.478433 0.000025 O\n0.716128 0.578361 0.000323 O\n0.716412 0.778919 0.000884 O\n0.714511 0.678940 0.001248 O\n0.709196 0.878221 0.995673 O\n0.713613 0.978743 0.000254 O\n0.778755 0.029494 0.001471 O\n0.775025 0.129358 0.999012 O\n0.782227 0.229178 0.002332 O\n0.781704 0.329153 0.001748 O\n0.774844 0.429192 0.998647 O\n0.778616 0.529382 0.001993 O\n0.783785 0.628735 0.998973 O\n0.791362 0.729277 0.004259 O\n0.786889 0.828390 -0.000595 O\n0.783334 0.928250 0.996157 O\n",
"nsites": 200,
"nelements": 5,
"elements": [
"Sr",
"Fe",
"Co",
"Mo",
"O"
],
"chemical_system": "Co-Fe-Mo-O-Sr",
"density": 5.498580649957593,
"density_atomic": 0.07822079582414534,
"volume": 2556.8648067661775,
"volume_molar": 7.6988998853180615,
"formula_full": "Sr40 Fe18 Co2 Mo20 O120",
"formula_reduced": "Sr20Fe9Co(MoO6)10",
"formula_anonymous": "AB9C10D20E60",
"energy": -1551.92860347,
"energy_per_atom": -7.75964301735,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1361.56460347,
"band_gap": 0.2971000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.7159157,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.957000Z",
"spacegroup": 2
}
]
}