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{
"id": "mp-1173840",
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"structure_string": "Na4 Ca4 H24 S8 N4 O36\n1.0\n7.536742 -0.405281 0.000000\n-2.261981 10.305368 0.000000\n0.000000 0.000000 11.290892\nNa Ca H S N O\n4 4 24 8 4 36\ndirect\n0.106246 0.716998 0.180700 Na\n0.106246 0.216998 0.319300 Na\n0.888213 0.780618 0.682700 Na\n0.888213 0.280618 0.817300 Na\n0.399445 0.683369 0.598802 Ca\n0.399445 0.183369 0.901198 Ca\n0.597911 0.816468 0.098869 Ca\n0.597911 0.316468 0.401131 Ca\n0.181334 0.936691 0.550598 H\n0.019632 0.650187 0.500664 H\n0.985024 0.551706 0.606241 H\n0.181334 0.436691 0.949402 H\n0.019632 0.150187 0.999336 H\n0.985024 0.051706 0.893759 H\n0.142302 0.543016 0.864036 H\n0.142302 0.043016 0.635964 H\n0.343743 0.877959 0.402073 H\n0.464005 0.965985 0.499362 H\n0.343743 0.377959 0.097927 H\n0.464005 0.465985 0.000638 H\n0.647357 0.621702 0.902955 H\n0.647357 0.121702 0.597045 H\n0.829642 0.958860 0.361483 H\n0.734884 0.589661 0.024569 H\n0.829642 0.458860 0.138517 H\n0.014394 0.948012 0.106883 H\n0.979898 0.850177 0.000710 H\n0.734884 0.089661 0.475431 H\n0.959885 0.504207 0.026157 H\n0.014394 0.448012 0.393117 H\n0.979898 0.350177 0.499290 H\n0.959885 0.004207 0.473843 H\n0.255242 0.807343 0.874280 S\n0.255242 0.307343 0.625720 S\n0.402077 0.544040 0.298461 S\n0.596296 0.955480 0.795790 S\n0.402077 0.044040 0.201539 S\n0.596296 0.455480 0.704210 S\n0.743657 0.692264 0.374401 S\n0.743657 0.192264 0.125599 S\n0.383797 0.945876 0.826604 N\n0.383797 0.445876 0.673396 N\n0.615555 0.553434 0.327334 N\n0.615555 0.053434 0.172666 N\n0.078962 0.965115 0.588913 O\n0.066168 0.822485 0.869853 O\n0.062694 0.637860 0.582675 O\n0.078962 0.465115 0.911087 O\n0.066168 0.322485 0.630147 O\n0.062694 0.137860 0.917325 O\n0.306403 0.781626 0.996969 O\n0.273469 0.698522 0.795441 O\n0.331966 0.904732 0.238479 O\n0.364483 0.882060 0.488860 O\n0.306077 0.573049 0.405656 O\n0.384177 0.633678 0.201030 O\n0.306403 0.281626 0.503031 O\n0.273469 0.198522 0.704559 O\n0.331966 0.404732 0.261521 O\n0.364483 0.382060 0.011140 O\n0.306077 0.073049 0.094344 O\n0.384177 0.133678 0.298970 O\n0.611708 0.865990 0.697414 O\n0.695040 0.926138 0.901541 O\n0.629196 0.619711 0.989804 O\n0.665434 0.594552 0.741614 O\n0.722509 0.800098 0.295298 O\n0.693825 0.718043 0.497394 O\n0.611708 0.365990 0.802586 O\n0.695040 0.426138 0.598459 O\n0.629196 0.119711 0.510196 O\n0.665434 0.094552 0.758386 O\n0.722509 0.300098 0.204702 O\n0.693825 0.218043 0.002606 O\n0.935387 0.862732 0.082188 O\n0.933565 0.678385 0.369238 O\n0.895398 0.537169 0.092542 O\n0.935387 0.362732 0.417812 O\n0.933565 0.178385 0.130762 O\n0.895398 0.037169 0.407458 O\n",
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"formula_full": "Na4 Ca4 H24 S8 N4 O36",
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},
{
"id": "mp-720948",
"created_at": "2022-09-04T14:45:24.846826Z",
"structure_string": "Na4 Ca8 Lu4 Si8 O28 F8\n1.0\n9.278411 0.000000 0.000000\n-2.982483 8.945684 0.000000\n-0.369461 -1.185068 10.120303\nNa Ca Lu Si O F\n4 8 4 8 28 8\ndirect\n0.270872 0.683020 0.025665 Na\n0.431065 0.013226 0.688839 Na\n0.756130 0.916776 0.554353 Na\n0.824063 0.418315 0.940666 Na\n0.164948 0.316956 0.631627 Ca\n0.281521 0.173204 0.385367 Ca\n0.504687 0.453156 0.849386 Ca\n0.452910 0.102255 0.055175 Ca\n0.484448 0.472715 0.182938 Ca\n0.462164 0.845517 0.323946 Ca\n0.017182 0.802622 0.421046 Ca\n0.897065 0.144050 0.114400 Ca\n0.040047 0.910335 0.824578 Lu\n0.491965 0.611368 0.548863 Lu\n0.633095 0.826205 0.920465 Lu\n0.627699 0.312539 0.497598 Lu\n0.208653 0.701012 0.639790 Si\n0.046892 0.915041 0.114878 Si\n0.141074 0.285623 0.919869 Si\n0.180503 0.511841 0.365375 Si\n0.765939 0.582540 0.690685 Si\n0.814365 0.655879 0.139817 Si\n0.829884 0.128584 0.802295 Si\n0.902577 0.248141 0.387690 Si\n0.000972 0.760910 0.196771 O\n0.118499 0.618453 0.481265 O\n0.032197 0.356296 0.302517 O\n0.058108 0.117626 0.953624 O\n0.276331 0.612084 0.260612 O\n0.286557 0.580590 0.687443 O\n0.285143 0.433932 0.445646 O\n0.468562 0.928127 0.907840 O\n0.105829 0.067176 0.214646 O\n0.272026 0.301256 0.819078 O\n0.164517 0.888779 0.005712 O\n0.423125 0.254962 0.583444 O\n0.504503 0.643719 0.009504 O\n0.488405 0.823052 0.536228 O\n0.494816 0.284082 0.313155 O\n0.636044 0.665177 0.741498 O\n0.601126 0.681579 0.329351 O\n0.756677 0.157415 0.938165 O\n0.763372 0.739645 0.295079 O\n0.832098 0.955276 0.772393 O\n0.654593 0.052464 0.221317 O\n0.715158 0.557633 0.528986 O\n0.738054 0.205434 0.295188 O\n0.712488 0.418297 0.740100 O\n0.874974 0.892385 0.039703 O\n0.941022 0.686347 0.731248 O\n0.893619 0.317692 0.531622 O\n0.988706 0.264960 0.787281 O\n0.063625 0.000347 0.592069 F\n0.086792 0.428680 0.992322 F\n0.271243 0.325077 0.063455 F\n0.708019 0.122373 0.672802 F\n0.263468 0.924862 0.384408 F\n0.561353 0.334238 0.010189 F\n0.811643 0.489754 0.199131 F\n0.916588 0.078405 0.390894 F\n",
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"formula_full": "Na4 Ca8 Lu4 Si8 O28 F8",
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{
"id": "mp-720244",
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"structure_string": "Na2 Ca2 Mg2 Al2 Si8 O24\n1.0\n7.955820 0.000000 0.000000\n0.000000 7.583996 0.000000\n0.000000 2.057817 8.680488\nNa Ca Mg Al Si O\n2 2 2 2 8 24\ndirect\n0.189365 0.634999 0.054237 Na\n0.810635 0.134999 0.054237 Na\n0.166091 0.011786 0.231701 Ca\n0.833909 0.511786 0.231701 Ca\n0.130404 0.420068 0.800837 Mg\n0.869596 0.920068 0.800837 Mg\n0.117236 0.528901 0.431746 Al\n0.882764 0.028901 0.431746 Al\n0.223696 0.027055 0.829747 Si\n0.367963 0.224956 0.527027 Si\n0.776304 0.527055 0.829747 Si\n0.632037 0.724956 0.527027 Si\n0.471683 0.354076 0.036381 Si\n0.528317 0.854076 0.036381 Si\n0.760378 0.318510 0.576873 Si\n0.239622 0.818510 0.576873 Si\n0.936061 0.389623 0.474572 O\n0.063939 0.889623 0.474572 O\n0.739143 0.715292 0.700343 O\n0.384232 0.993578 0.951708 O\n0.061654 0.678913 0.256499 O\n0.260857 0.215292 0.700343 O\n0.790593 0.347403 0.759022 O\n0.615768 0.493578 0.951708 O\n0.938346 0.178913 0.256499 O\n0.714387 0.888941 0.977507 O\n0.209407 0.847403 0.759022 O\n0.285613 0.388941 0.977507 O\n0.709801 0.892434 0.403610 O\n0.160446 0.596937 0.608583 O\n0.947705 0.544304 0.921622 O\n0.290199 0.392434 0.403610 O\n0.839554 0.096937 0.608583 O\n0.536521 0.181020 0.151617 O\n0.435963 0.731968 0.571730 O\n0.052295 0.044304 0.921622 O\n0.463479 0.681020 0.151617 O\n0.564037 0.231968 0.571730 O\n0.325110 0.034336 0.481740 O\n0.674890 0.534336 0.481740 O\n",
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{
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{
"id": "mp-1221089",
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{
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{
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"id": "mp-1221119",
"created_at": "2022-09-04T14:40:56.922507Z",
"structure_string": "Na1 Ca3 Mg3 Fe1 Si8 O24\n1.0\n8.992895 0.000000 0.000000\n0.000000 5.319744 0.000000\n0.000000 2.547291 9.450660\nNa Ca Mg Fe Si O\n1 3 3 1 8 24\ndirect\n0.302894 0.000000 0.000000 Na\n0.797995 0.500000 0.500000 Ca\n0.201564 0.000000 0.500000 Ca\n0.695972 0.500000 0.000000 Ca\n0.408205 0.500000 0.500000 Mg\n0.906209 0.000000 0.000000 Mg\n0.591212 0.000000 0.500000 Mg\n0.102466 0.500000 0.000000 Fe\n0.093858 0.692515 0.285813 Si\n0.590971 0.192403 0.787613 Si\n0.093858 0.307485 0.714187 Si\n0.590971 0.807597 0.212387 Si\n0.907789 0.806022 0.713133 Si\n0.407478 0.306620 0.212051 Si\n0.907789 0.193978 0.286867 Si\n0.407478 0.693380 0.787949 Si\n0.016951 0.396471 0.351364 O\n0.517353 0.895119 0.850052 O\n0.016951 0.603529 0.648636 O\n0.517353 0.104881 0.149948 O\n0.983687 0.101785 0.651103 O\n0.485128 0.599010 0.149558 O\n0.983687 0.898215 0.348897 O\n0.485128 0.400990 0.850442 O\n0.082994 0.767982 0.114340 O\n0.587048 0.276193 0.615733 O\n0.082994 0.232018 0.885660 O\n0.587048 0.723807 0.384267 O\n0.916924 0.719823 0.885582 O\n0.410735 0.222991 0.383607 O\n0.916924 0.280177 0.114418 O\n0.410735 0.777009 0.616393 O\n0.249414 0.707441 0.361982 O\n0.749357 0.205752 0.862004 O\n0.249414 0.292559 0.638018 O\n0.749357 0.794248 0.137996 O\n0.750590 0.792906 0.638751 O\n0.246466 0.300139 0.138484 O\n0.750590 0.207094 0.361249 O\n0.246466 0.699861 0.861516 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Mg",
"Fe",
"Si",
"O"
],
"chemical_system": "Ca-Fe-Mg-Na-O-Si",
"density": 3.234459393663135,
"density_atomic": 0.08847235671760381,
"volume": 452.1186219519005,
"volume_molar": 6.806804954028927,
"formula_full": "Na1 Ca3 Mg3 Fe1 Si8 O24",
"formula_reduced": "NaCa3Mg3Fe(SiO3)8",
"formula_anonymous": "ABC3D3E8F24",
"energy": -310.45471294000004,
"energy_per_atom": -7.7613678235000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -291.71071294,
"band_gap": 2.9691000000000005,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.00586,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.328000Z",
"spacegroup": 3
}
]
}