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{
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{
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"structure_string": "Na16 Ti10 O28\n1.0\n8.449309 0.000000 0.000000\n-3.310230 7.980966 0.000000\n-2.252082 -3.758928 9.704529\nNa Ti O\n16 10 28\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.817401 0.333945 0.823852 Na\n0.182599 0.666055 0.176148 Na\n0.709911 0.418331 0.295529 Na\n0.290089 0.581669 0.704471 Na\n0.565056 0.127620 0.434946 Na\n0.434944 0.872380 0.565054 Na\n0.888378 0.522921 0.616989 Na\n0.111622 0.477079 0.383011 Na\n0.692484 0.623230 0.830891 Na\n0.307516 0.376770 0.169109 Na\n0.625078 0.987946 0.890395 Na\n0.374922 0.012054 0.109605 Na\n0.552463 0.323535 0.986064 Na\n0.447537 0.676465 0.013936 Na\n0.853808 0.723767 0.151105 Ti\n0.146192 0.276233 0.848895 Ti\n0.784596 0.072855 0.210111 Ti\n0.215404 0.927145 0.789889 Ti\n0.622502 0.774822 0.345332 Ti\n0.377498 0.225178 0.654668 Ti\n0.965503 0.176532 0.530577 Ti\n0.034497 0.823468 0.469423 Ti\n0.812370 0.887685 0.673513 Ti\n0.187630 0.112315 0.326487 Ti\n0.595601 0.353554 0.643120 O\n0.404399 0.646446 0.356880 O\n0.819673 0.550438 0.005359 O\n0.180327 0.449562 0.994641 O\n0.753454 0.860478 0.064397 O\n0.246546 0.139522 0.935603 O\n0.679459 0.171133 0.116630 O\n0.320541 0.828867 0.883370 O\n0.625279 0.603278 0.191108 O\n0.374721 0.396722 0.808892 O\n0.562820 0.909309 0.242665 O\n0.437180 0.090691 0.757335 O\n0.981240 0.653703 0.303104 O\n0.018760 0.346297 0.696896 O\n0.918298 0.952346 0.355944 O\n0.081702 0.047654 0.644056 O\n0.853137 0.257955 0.408735 O\n0.146863 0.742045 0.591265 O\n0.786860 0.707005 0.484237 O\n0.213140 0.292995 0.515763 O\n0.728687 0.989718 0.529864 O\n0.271313 0.010282 0.470136 O\n0.595446 0.759625 0.688777 O\n0.404554 0.240375 0.311223 O\n0.957311 0.801358 0.772208 O\n0.042689 0.198642 0.227792 O\n0.105860 0.897816 0.175393 O\n0.894140 0.102184 0.824607 O\n",
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"id": "mp-24392",
"created_at": "2022-09-04T14:40:54.731450Z",
"structure_string": "Ca4 Al4 Fe2 Si8 B2 H2 O32\n1.0\n7.199548 0.000000 0.000000\n-1.303364 -8.988544 0.000000\n-2.041511 0.045588 -9.101845\nCa Al Fe Si B H O\n4 4 2 8 2 2 32\ndirect\n0.814065 0.919083 0.099569 Ca\n0.185935 0.080917 0.900431 Ca\n0.251711 0.607124 0.347113 Ca\n0.748289 0.392876 0.652887 Ca\n0.351497 0.420913 0.064177 Al\n0.052570 0.254222 0.199882 Al\n0.947430 0.745778 0.800118 Al\n0.648503 0.579087 0.935823 Al\n0.232526 0.890861 0.586895 Fe\n0.767474 0.109139 0.413105 Fe\n0.358204 0.768651 0.020861 Si\n0.219847 0.523508 0.724766 Si\n0.791953 0.765621 0.450687 Si\n0.208047 0.234379 0.549313 Si\n0.696028 0.010277 0.744292 Si\n0.780153 0.476492 0.275234 Si\n0.303972 0.989723 0.255708 Si\n0.641796 0.231349 0.979139 Si\n0.537951 0.711878 0.634753 B\n0.462049 0.288122 0.365247 B\n0.989601 0.374926 0.958466 H\n0.010399 0.625074 0.041534 H\n0.875189 0.933709 0.843274 O\n0.324752 0.353333 0.253845 O\n0.204319 0.821961 0.878225 O\n0.795681 0.178039 0.121775 O\n0.277835 0.615516 0.101505 O\n0.722165 0.384484 0.898495 O\n0.564446 0.754661 0.983696 O\n0.435554 0.245339 0.016304 O\n0.400149 0.913373 0.135253 O\n0.599851 0.086627 0.864747 O\n0.238089 0.861930 0.366294 O\n0.761911 0.138070 0.633706 O\n0.124811 0.066291 0.156726 O\n0.675248 0.646667 0.746155 O\n0.096775 0.321956 0.006902 O\n0.903225 0.678044 0.993098 O\n0.049480 0.189551 0.396520 O\n0.950520 0.810449 0.603480 O\n0.226133 0.097125 0.661264 O\n0.773867 0.902875 0.338736 O\n0.416810 0.309510 0.511372 O\n0.583190 0.690490 0.488628 O\n0.134077 0.369527 0.628266 O\n0.469238 0.125228 0.341277 O\n0.021185 0.565665 0.754837 O\n0.978815 0.434335 0.245163 O\n0.329664 0.640415 0.618158 O\n0.670336 0.359585 0.381842 O\n0.380168 0.496831 0.873158 O\n0.619832 0.503169 0.126842 O\n0.530762 0.874772 0.658723 O\n0.865923 0.630473 0.371734 O\n",
"nsites": 54,
"nelements": 7,
"elements": [
"Ca",
"Al",
"Fe",
"Si",
"B",
"H",
"O"
],
"chemical_system": "Al-B-Ca-Fe-H-O-Si",
"density": 3.214532810697874,
"density_atomic": 0.09167897396398869,
"volume": 589.0118275234089,
"volume_molar": 6.568726175279279,
"formula_full": "Ca4 Al4 Fe2 Si8 B2 H2 O32",
"formula_reduced": "Ca2Al2FeSi4BHO16",
"formula_anonymous": "ABCD2E2F4G16",
"energy": -429.50583111,
"energy_per_atom": -7.953811687222221,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -403.00983111,
"band_gap": 3.9301,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9997359,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.220000Z",
"spacegroup": 2
}
]
}