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{
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{
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{
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"created_at": "2022-09-04T14:43:51.100277Z",
"structure_string": "Ba4 Cu4 Se8 O24\n1.0\n13.434420 0.000000 0.000000\n0.000000 5.415317 0.000000\n0.000000 0.053947 9.028175\nBa Cu Se O\n4 4 8 24\ndirect\n0.201293 0.269878 0.690934 Ba\n0.298707 0.269878 0.190934 Ba\n0.701293 0.730122 0.809066 Ba\n0.798707 0.730122 0.309066 Ba\n0.367131 0.725832 0.900373 Cu\n0.632869 0.274168 0.099627 Cu\n0.867131 0.274168 0.599627 Cu\n0.132869 0.725832 0.400373 Cu\n0.991239 0.812118 0.709057 Se\n0.362004 0.764367 0.535103 Se\n0.491239 0.187882 0.790943 Se\n0.137996 0.764367 0.035103 Se\n0.862004 0.235633 0.964897 Se\n0.008761 0.187882 0.290943 Se\n0.508761 0.812118 0.209057 Se\n0.637996 0.235633 0.464897 Se\n0.884597 0.719870 0.623917 O\n0.304269 0.779434 0.708636 O\n0.115403 0.280130 0.376083 O\n0.195731 0.779434 0.208636 O\n0.504556 0.130176 0.172410 O\n0.659758 0.944479 0.528281 O\n0.495444 0.869824 0.827590 O\n0.093783 0.706640 0.608692 O\n0.840242 0.944479 0.028281 O\n0.004556 0.869824 0.327590 O\n0.593783 0.293360 0.891308 O\n0.729151 0.417059 0.549222 O\n0.770849 0.417059 0.049222 O\n0.695731 0.220566 0.291364 O\n0.906217 0.293360 0.391308 O\n0.340242 0.055521 0.471719 O\n0.384597 0.280130 0.876083 O\n0.270849 0.582941 0.450778 O\n0.995444 0.130176 0.672410 O\n0.615403 0.719870 0.123917 O\n0.406217 0.706640 0.108692 O\n0.804269 0.220566 0.791364 O\n0.229151 0.582941 0.950778 O\n0.159758 0.055521 0.971719 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ba",
"Cu",
"Se",
"O"
],
"chemical_system": "Ba-Cu-O-Se",
"density": 4.599140192252488,
"density_atomic": 0.0608999893627453,
"volume": 656.8145646420987,
"volume_molar": 9.888574403732093,
"formula_full": "Ba4 Cu4 Se8 O24",
"formula_reduced": "BaCu(SeO3)2",
"formula_anonymous": "ABC2D6",
"energy": -239.26052295,
"energy_per_atom": -5.9815130737499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -222.77252295,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0044108,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:18.242000Z",
"spacegroup": 14
},
{
"id": "mp-1217137",
"created_at": "2022-09-04T14:43:50.861414Z",
"structure_string": "Ti2 Cr1 Te4\n1.0\n1.973210 7.082686 0.000000\n-1.973210 7.082686 0.000000\n0.000000 3.454217 6.188842\nTi Cr Te\n2 1 4\ndirect\n0.003995 0.003995 0.996699 Ti\n0.246015 0.246015 0.723248 Ti\n0.747231 0.747231 0.283369 Cr\n0.884721 0.884721 0.449130 Te\n0.113241 0.113241 0.545615 Te\n0.634985 0.634985 0.038741 Te\n0.369812 0.369812 0.963197 Te\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Ti",
"Cr",
"Te"
],
"chemical_system": "Cr-Te-Ti",
"density": 6.317571476861441,
"density_atomic": 0.040465727514541326,
"volume": 172.98589275293656,
"volume_molar": 14.882077080749255,
"formula_full": "Ti2 Cr1 Te4",
"formula_reduced": "Ti2CrTe4",
"formula_anonymous": "AB2C4",
"energy": -43.33723692,
"energy_per_atom": -6.191033845714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.64923692,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0456849,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.941000Z",
"spacegroup": 8
}
]
}