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{
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{
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{
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"structure_string": "Mn4 O2 F6\n1.0\n3.087653 0.000011 0.099588\n-0.000006 5.162237 0.000684\n-0.331914 0.001446 10.633994\nMn O F\n4 2 6\ndirect\n0.244526 0.500991 0.846210 Mn\n0.244489 0.998869 0.346335 Mn\n0.744230 0.050864 0.638894 Mn\n0.744158 0.449134 0.138878 Mn\n0.244187 0.240771 0.703767 O\n0.244112 0.259267 0.203839 O\n0.244291 0.843998 0.559591 F\n0.244240 0.656002 0.059546 F\n0.744264 0.310737 0.945324 F\n0.744448 0.750856 0.786613 F\n0.744231 0.189337 0.445375 F\n0.744427 0.749174 0.286625 F\n",
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{
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{
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{
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"structure_string": "Li8 Ti15 O32\n1.0\n19.592888 -2.989215 0.000000\n19.592888 2.989215 0.000000\n19.136834 0.000000 5.157348\nLi Ti O\n8 15 32\ndirect\n0.437858 0.437858 0.437858 Li\n0.687198 0.687198 0.687198 Li\n0.749988 0.749988 0.749988 Li\n0.188039 0.188039 0.188039 Li\n0.843808 0.843808 0.843808 Li\n0.249524 0.249524 0.249524 Li\n0.499528 0.499528 0.499528 Li\n0.937978 0.937978 0.937978 Li\n0.719951 0.217876 0.217876 Ti\n0.343099 0.343099 0.343099 Ti\n0.217876 0.719951 0.217876 Ti\n0.217876 0.217876 0.719951 Ti\n0.094391 0.094391 0.094391 Ti\n0.966430 0.966430 0.476711 Ti\n0.966430 0.476711 0.966430 Ti\n0.721058 0.211002 0.721058 Ti\n0.211002 0.721058 0.721058 Ti\n0.476711 0.966430 0.966430 Ti\n0.721058 0.721058 0.211002 Ti\n0.467910 0.467910 0.971153 Ti\n0.971153 0.467910 0.467910 Ti\n0.593348 0.593348 0.593348 Ti\n0.467910 0.971153 0.467910 Ti\n0.515585 0.066169 0.515585 O\n0.066169 0.515585 0.515585 O\n0.403155 0.403155 0.403155 O\n0.035419 0.035419 0.035419 O\n0.922106 0.922106 0.372080 O\n0.664897 0.130096 0.664897 O\n0.922106 0.372080 0.922106 O\n0.263386 0.263386 0.819855 O\n0.515585 0.515585 0.066169 O\n0.557557 0.022584 0.022584 O\n0.153436 0.153436 0.153436 O\n0.819855 0.263386 0.263386 O\n0.784326 0.784326 0.784326 O\n0.372080 0.922106 0.922106 O\n0.130096 0.664897 0.664897 O\n0.424209 0.424209 0.867412 O\n0.664897 0.664897 0.130096 O\n0.022584 0.022584 0.557557 O\n0.263386 0.819855 0.263386 O\n0.022584 0.557557 0.022584 O\n0.903222 0.903222 0.903222 O\n0.867412 0.424209 0.424209 O\n0.534072 0.534072 0.534072 O\n0.283990 0.283990 0.283990 O\n0.614209 0.175035 0.175035 O\n0.175035 0.614209 0.175035 O\n0.424209 0.867412 0.424209 O\n0.175035 0.175035 0.614209 O\n0.764555 0.317231 0.764555 O\n0.764555 0.764555 0.317231 O\n0.317231 0.764555 0.764555 O\n0.652971 0.652971 0.652971 O\n",
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"energy_uncorrected": -449.03153819,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0234211,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.858000Z",
"spacegroup": 160
},
{
"id": "mp-1103551",
"created_at": "2022-09-04T14:41:46.028719Z",
"structure_string": "K4 Se8 N2\n1.0\n3.829785 5.006694 0.000000\n-3.829785 5.006694 0.000000\n0.000000 0.478121 11.253886\nK Se N\n4 8 2\ndirect\n0.490703 0.108087 0.688438 K\n0.108087 0.490703 0.188438 K\n0.859591 0.499161 0.836708 K\n0.499161 0.859591 0.336708 K\n0.050034 0.936572 0.788830 Se\n0.936572 0.050034 0.288830 Se\n0.081285 0.013179 0.991345 Se\n0.013179 0.081285 0.491345 Se\n0.582588 0.571151 0.089811 Se\n0.571151 0.582588 0.589811 Se\n0.464446 0.944153 0.027013 Se\n0.944153 0.464446 0.527013 Se\n0.347777 0.463292 0.867354 N\n0.463292 0.347777 0.367354 N\n",
"nsites": 14,
"nelements": 3,
"elements": [
"K",
"Se",
"N"
],
"chemical_system": "K-N-Se",
"density": 3.1399837058175843,
"density_atomic": 0.03243919629841301,
"volume": 431.57666026038095,
"volume_molar": 18.564395691562233,
"formula_full": "K4 Se8 N2",
"formula_reduced": "K2Se4N",
"formula_anonymous": "AB2C4",
"energy": -51.76923931,
"energy_per_atom": -3.697802807857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.27123931,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9999996,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.359000Z",
"spacegroup": 9
}
]
}