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{
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"structure_string": "Li5 Ti7 In1 P12 O48\n1.0\n8.635243 0.000000 0.000000\n-4.290080 7.511320 0.000000\n-4.297272 -2.505440 14.149442\nLi Ti In P O\n5 7 1 12 48\ndirect\n0.004457 0.009575 0.000351 Li\n0.001578 0.501754 0.500683 Li\n0.500364 0.751217 0.250117 Li\n0.492974 0.243654 0.745342 Li\n0.751027 0.570221 0.930569 Li\n0.857908 0.209416 0.072116 Ti\n0.645053 0.539082 0.183738 Ti\n0.857665 0.711202 0.570434 Ti\n0.639386 0.035099 0.675526 Ti\n0.358963 0.963125 0.321186 Ti\n0.141490 0.287096 0.428623 Ti\n0.348918 0.463254 0.818266 Ti\n0.150609 0.791995 0.929221 In\n0.251052 0.270784 0.230776 P\n0.960744 0.836294 0.375864 P\n0.554008 0.772290 0.023184 P\n0.459200 0.728625 0.478280 P\n0.037472 0.661799 0.128468 P\n0.247119 0.771098 0.723352 P\n0.749094 0.227587 0.270720 P\n0.948786 0.326711 0.875847 P\n0.540091 0.271057 0.519618 P\n0.464522 0.237334 0.982283 P\n0.040677 0.164085 0.624511 P\n0.743788 0.727936 0.768230 P\n0.804746 0.187414 0.188000 O\n0.622780 0.191561 0.002521 O\n0.996695 0.470148 0.098038 O\n0.690841 0.368985 0.251304 O\n0.518464 0.382262 0.063909 O\n0.086227 0.194966 0.136388 O\n0.881510 0.644870 0.165187 O\n0.416345 0.451742 0.223077 O\n0.943243 0.729748 0.458434 O\n0.808483 0.689636 0.689163 O\n0.770123 0.737559 0.294532 O\n0.625569 0.695062 0.500859 O\n0.575221 0.700533 0.117837 O\n0.270976 0.554978 0.470922 O\n0.999950 0.971788 0.597571 O\n0.680946 0.864222 0.742301 O\n0.745594 0.945121 0.031973 O\n0.443059 0.799876 0.383774 O\n0.501276 0.868934 0.558904 O\n0.231881 0.766802 0.206755 O\n0.084333 0.684936 0.627317 O\n0.876613 0.151426 0.652019 O\n0.024130 0.757733 0.042180 O\n0.413274 0.946822 0.711350 O\n0.584238 0.046375 0.279224 O\n0.940900 0.217340 0.957440 O\n0.125858 0.850492 0.347889 O\n0.916198 0.305938 0.364875 O\n0.765039 0.217259 0.790733 O\n0.498824 0.132762 0.437477 O\n0.557998 0.201913 0.614615 O\n0.269312 0.076504 0.974142 O\n0.306033 0.126317 0.251675 O\n0.004113 0.029211 0.403516 O\n0.729015 0.445358 0.527948 O\n0.465949 0.318013 0.889248 O\n0.375654 0.305990 0.498556 O\n0.229333 0.263273 0.709391 O\n0.194033 0.309698 0.312947 O\n0.059551 0.271886 0.542476 O\n0.581180 0.543788 0.778277 O\n0.125857 0.361504 0.850129 O\n0.894602 0.803429 0.867569 O\n0.513579 0.635757 0.939073 O\n0.304213 0.627101 0.750573 O\n0.960297 0.503794 0.902665 O\n0.397674 0.811451 0.010178 O\n0.191326 0.823935 0.799267 O\n",
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"energy": -424.08485558,
"energy_per_atom": -8.654792971020408,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -382.74885558,
"band_gap": 0.3000999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.0000502,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.378000Z",
"spacegroup": 2
},
{
"id": "mp-13791",
"created_at": "2022-09-04T14:42:27.783176Z",
"structure_string": "Ba4 Na4 Nd4 Si12 O36\n1.0\n5.732243 0.000000 0.000000\n0.000000 11.692115 0.000000\n0.000000 0.000000 12.763100\nBa Na Nd Si O\n4 4 4 12 36\ndirect\n0.104047 0.618474 0.079655 Ba\n0.604047 0.881526 0.920345 Ba\n0.895953 0.118474 0.420345 Ba\n0.395953 0.381526 0.579655 Ba\n0.065391 0.287221 0.103964 Na\n0.565391 0.212779 0.896036 Na\n0.434609 0.712779 0.603964 Na\n0.934609 0.787221 0.396036 Na\n0.386573 0.027775 0.639885 Nd\n0.886573 0.472225 0.360115 Nd\n0.613427 0.527775 0.860115 Nd\n0.113427 0.972225 0.139885 Nd\n0.101059 0.087351 0.876878 Si\n0.600988 0.803502 0.186965 Si\n0.899012 0.196498 0.686965 Si\n0.100988 0.696498 0.813035 Si\n0.405036 0.653519 0.356026 Si\n0.905036 0.846481 0.643974 Si\n0.594964 0.153519 0.143974 Si\n0.094964 0.346481 0.856026 Si\n0.398941 0.912648 0.376878 Si\n0.898941 0.587352 0.623122 Si\n0.399012 0.303502 0.313035 Si\n0.601059 0.412648 0.123122 Si\n0.147096 0.942040 0.325444 O\n0.647096 0.557960 0.674556 O\n0.852904 0.442040 0.174556 O\n0.352904 0.057960 0.825444 O\n0.343298 0.684194 0.876679 O\n0.843298 0.815806 0.123321 O\n0.656702 0.184194 0.623321 O\n0.156702 0.315806 0.376679 O\n0.505398 0.501106 0.036815 O\n0.005398 0.998894 0.963185 O\n0.494602 0.001106 0.463185 O\n0.994602 0.498894 0.536815 O\n0.392144 0.777881 0.425150 O\n0.892144 0.722119 0.574850 O\n0.089283 0.818446 0.743852 O\n0.607856 0.277881 0.074850 O\n0.373174 0.812259 0.112107 O\n0.873174 0.687741 0.887893 O\n0.626826 0.312259 0.387893 O\n0.126826 0.187741 0.612107 O\n0.098780 0.596281 0.718767 O\n0.598780 0.903719 0.281233 O\n0.901220 0.096281 0.781233 O\n0.401220 0.403719 0.218767 O\n0.357706 0.373463 0.815719 O\n0.857706 0.126537 0.184281 O\n0.642294 0.873463 0.684281 O\n0.142294 0.626537 0.315719 O\n0.964024 0.439851 0.927959 O\n0.464024 0.060149 0.072041 O\n0.035976 0.939851 0.572041 O\n0.535976 0.560149 0.427959 O\n0.410717 0.181554 0.243852 O\n0.910717 0.318446 0.756148 O\n0.589283 0.681554 0.256148 O\n0.107856 0.222119 0.925150 O\n",
"nsites": 60,
"nelements": 5,
"elements": [
"Ba",
"Na",
"Nd",
"Si",
"O"
],
"chemical_system": "Ba-Na-Nd-O-Si",
"density": 4.137209436520906,
"density_atomic": 0.07014188088128133,
"volume": 855.4090544214664,
"volume_molar": 8.585656221840953,
"formula_full": "Ba4 Na4 Nd4 Si12 O36",
"formula_reduced": "BaNaNd(SiO3)3",
"formula_anonymous": "ABCD3E9",
"energy": -475.71956074,
"energy_per_atom": -7.928659345666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -450.98756074,
"band_gap": 4.6972000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.22e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.217000Z",
"spacegroup": 19
}
]
}