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{
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{
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{
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{
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"structure_string": "Re4 As4 C20 S4 N4 O20 F28\n1.0\n6.822869 0.000000 0.000000\n0.000000 11.366891 0.000000\n0.000000 0.000000 17.549443\nRe As C S N O F\n4 4 20 4 4 20 28\ndirect\n0.768450 0.466786 0.129289 Re\n0.231550 0.966786 0.370711 Re\n0.731550 0.533214 0.629289 Re\n0.268450 0.033214 0.870711 Re\n0.783871 0.003346 0.630558 As\n0.716129 0.996654 0.130558 As\n0.216129 0.503346 0.869442 As\n0.283871 0.496654 0.369442 As\n0.841211 0.398654 0.693694 C\n0.530010 0.948959 0.871489 C\n0.839513 0.373807 0.222228 C\n0.158789 0.898654 0.806306 C\n0.501634 0.886059 0.373078 C\n0.498366 0.386059 0.126922 C\n0.969990 0.051041 0.371489 C\n0.889053 0.336703 0.064075 C\n0.469990 0.448959 0.628511 C\n0.110947 0.836703 0.435925 C\n0.389053 0.163297 0.935925 C\n0.610947 0.663297 0.564075 C\n0.341211 0.101346 0.306306 C\n0.339513 0.126193 0.777772 C\n0.658789 0.601346 0.193694 C\n0.001634 0.613941 0.626922 C\n0.160487 0.873807 0.277772 C\n0.030010 0.551041 0.128511 C\n0.998366 0.113941 0.873078 C\n0.660487 0.626193 0.722228 C\n0.200752 0.867443 0.034775 S\n0.299248 0.132557 0.534775 S\n0.799248 0.367443 0.465225 S\n0.700752 0.632557 0.965225 S\n0.307649 0.056188 0.469179 N\n0.192351 0.943812 0.969179 N\n0.807649 0.443812 0.530821 N\n0.692351 0.556188 0.030821 N\n0.962700 0.265417 0.027615 O\n0.898508 0.322785 0.730604 O\n0.177113 0.600485 0.127588 O\n0.624348 0.683089 0.774877 O\n0.124348 0.816911 0.225123 O\n0.347711 0.340797 0.125737 O\n0.822887 0.100485 0.372412 O\n0.652289 0.840797 0.374263 O\n0.537300 0.734583 0.527615 O\n0.601492 0.677215 0.230604 O\n0.152289 0.659203 0.625737 O\n0.322887 0.399515 0.627588 O\n0.375652 0.183089 0.725123 O\n0.462700 0.234583 0.972385 O\n0.875652 0.316911 0.274877 O\n0.101492 0.822785 0.769396 O\n0.677113 0.899515 0.872412 O\n0.037300 0.765417 0.472385 O\n0.847711 0.159203 0.874263 O\n0.398508 0.177215 0.269396 O\n0.167781 0.351050 0.857516 F\n0.470484 0.473253 0.877231 F\n0.970484 0.026747 0.122769 F\n0.108308 0.226716 0.532871 F\n0.038474 0.032873 0.640015 F\n0.891692 0.726716 0.967129 F\n0.769982 0.845666 0.116877 F\n0.461526 0.967127 0.140015 F\n0.391692 0.773284 0.032871 F\n0.810936 0.987559 0.530277 F\n0.529516 0.973253 0.622769 F\n0.667781 0.148950 0.142484 F\n0.689064 0.012441 0.030277 F\n0.608308 0.273284 0.467129 F\n0.832219 0.851050 0.642484 F\n0.332219 0.648950 0.357516 F\n0.259178 0.478358 0.269570 F\n0.759178 0.021642 0.730430 F\n0.740822 0.978358 0.230430 F\n0.730018 0.154334 0.616877 F\n0.538474 0.467127 0.359985 F\n0.310936 0.512441 0.469723 F\n0.029516 0.526747 0.377231 F\n0.189064 0.487559 0.969723 F\n0.230018 0.345666 0.383123 F\n0.240822 0.521642 0.769570 F\n0.961526 0.532873 0.859985 F\n0.269982 0.654334 0.883123 F\n",
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{
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"structure_string": "Lu3 Ag3 Ge3\n1.0\n3.552409 -6.152953 0.000000\n3.552409 6.152953 0.000000\n0.000000 0.000000 4.134227\nLu Ag Ge\n3 3 3\ndirect\n0.586412 0.000000 0.000000 Lu\n0.000000 0.586412 0.000000 Lu\n0.413588 0.413588 0.000000 Lu\n0.253982 0.000000 0.500000 Ag\n0.000000 0.253982 0.500000 Ag\n0.746018 0.746018 0.500000 Ag\n0.333333 0.666667 0.500000 Ge\n0.666667 0.333333 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n",
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"structure_string": "Pm2 Cu1 Os1\n1.0\n0.000000 3.519177 3.519177\n3.519177 0.000000 3.519177\n3.519177 3.519177 0.000000\nPm Cu Os\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pm\n0.750000 0.750000 0.750000 Pm\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Os\n",
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{
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{
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{
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"id": "mp-1112517",
"created_at": "2022-09-04T14:45:18.101911Z",
"structure_string": "Cs2 Rb1 Ga1 Cl6\n1.0\n0.000000 5.543840 5.543840\n5.543840 0.000000 5.543840\n5.543840 5.543840 0.000000\nCs Rb Ga Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Ga\n0.783281 0.216719 0.216719 Cl\n0.216719 0.216719 0.783281 Cl\n0.216719 0.783281 0.783281 Cl\n0.216719 0.783281 0.216719 Cl\n0.783281 0.216719 0.783281 Cl\n0.783281 0.783281 0.216719 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Rb",
"Ga",
"Cl"
],
"chemical_system": "Cl-Cs-Ga-Rb",
"density": 3.088049472090613,
"density_atomic": 0.029345258620945492,
"volume": 340.7705527209903,
"volume_molar": 20.521682353488046,
"formula_full": "Cs2 Rb1 Ga1 Cl6",
"formula_reduced": "Cs2RbGaCl6",
"formula_anonymous": "ABC2D6",
"energy": -36.91804996,
"energy_per_atom": -3.6918049959999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.23404996,
"band_gap": 3.4534,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003053,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.471000Z",
"spacegroup": 225
}
]
}