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{
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{
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{
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{
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{
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{
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"structure_string": "Mn6 Si7 Ni16\n1.0\n0.000000 5.537481 5.537481\n5.537481 0.000000 5.537481\n5.537481 5.537481 0.000000\nMn Si Ni\n6 7 16\ndirect\n0.306114 0.693886 0.306114 Mn\n0.306114 0.693886 0.693886 Mn\n0.693886 0.306114 0.306114 Mn\n0.693886 0.693886 0.306114 Mn\n0.306114 0.306114 0.693886 Mn\n0.693886 0.306114 0.693886 Mn\n0.000000 0.000000 0.000000 Si\n0.000000 0.500000 0.000000 Si\n0.500000 0.000000 0.000000 Si\n0.000000 0.500000 0.500000 Si\n0.500000 0.000000 0.500000 Si\n0.000000 0.000000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n0.334549 0.334549 0.334549 Ni\n0.003648 0.665451 0.665451 Ni\n0.665451 0.003648 0.665451 Ni\n0.665451 0.665451 0.003648 Ni\n0.334549 0.996352 0.334549 Ni\n0.334549 0.334549 0.996352 Ni\n0.996352 0.334549 0.334549 Ni\n0.665451 0.665451 0.665451 Ni\n0.117607 0.117607 0.117607 Ni\n0.352821 0.882393 0.882393 Ni\n0.882393 0.352821 0.882393 Ni\n0.882393 0.882393 0.352821 Ni\n0.117607 0.647179 0.117607 Ni\n0.117607 0.117607 0.647179 Ni\n0.647179 0.117607 0.117607 Ni\n0.882393 0.882393 0.882393 Ni\n",
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{
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"structure_string": "U4 Ag2 Ge4 O24\n1.0\n5.475084 -7.064111 0.000000\n5.475084 7.064111 0.000000\n0.000000 0.000000 7.035068\nU Ag Ge O\n4 2 4 24\ndirect\n0.977130 0.408428 0.250000 U\n0.591572 0.022870 0.750000 U\n0.997896 0.616934 0.750000 U\n0.383066 0.002104 0.250000 U\n0.583446 0.416554 0.500000 Ag\n0.583446 0.416554 0.000000 Ag\n0.993724 0.242170 0.750000 Ge\n0.757830 0.006276 0.250000 Ge\n0.216308 0.016174 0.750000 Ge\n0.983826 0.783692 0.250000 Ge\n0.753848 0.395681 0.250000 O\n0.604319 0.246152 0.750000 O\n0.185906 0.436758 0.250000 O\n0.563242 0.814094 0.750000 O\n0.977718 0.373015 0.565752 O\n0.626985 0.022282 0.434248 O\n0.977718 0.373015 0.934248 O\n0.626985 0.022282 0.065752 O\n0.350589 0.007080 0.567769 O\n0.992920 0.649411 0.432231 O\n0.350589 0.007080 0.932231 O\n0.992920 0.649411 0.067769 O\n0.841896 0.075382 0.750000 O\n0.924618 0.158104 0.250000 O\n0.781531 0.569490 0.750000 O\n0.430510 0.218469 0.250000 O\n0.204847 0.637881 0.750000 O\n0.362119 0.795153 0.250000 O\n0.047070 0.867924 0.750000 O\n0.132076 0.952930 0.250000 O\n0.177829 0.201694 0.750000 O\n0.798306 0.822171 0.250000 O\n0.465463 0.466226 0.750000 O\n0.533774 0.534537 0.250000 O\n",
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{
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{
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{
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"energy_uncorrected": -167.98427192,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005094,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:01.214000Z",
"spacegroup": 57
},
{
"id": "mp-1194026",
"created_at": "2022-09-04T14:42:57.349201Z",
"structure_string": "Ir2 S4 Cl6 O14\n1.0\n-0.388540 0.000000 -8.489602\n0.000000 -10.274576 0.000000\n-12.748530 0.000000 -0.449834\nIr S Cl O\n2 4 6 14\ndirect\n0.791700 0.750000 0.898672 Ir\n0.208300 0.250000 0.101328 Ir\n0.551914 0.750000 0.648368 S\n0.448086 0.250000 0.351632 S\n0.117386 0.750000 0.882391 S\n0.882614 0.250000 0.117609 S\n0.551638 0.750000 0.982589 Cl\n0.448362 0.250000 0.017411 Cl\n0.774201 0.535593 0.866528 Cl\n0.225799 0.035593 0.133472 Cl\n0.225799 0.464407 0.133472 Cl\n0.774201 0.964407 0.866528 Cl\n0.993304 0.750000 0.798091 O\n0.006696 0.250000 0.201909 O\n0.975422 0.750000 0.979543 O\n0.024578 0.250000 0.020457 O\n0.664879 0.750000 0.558608 O\n0.335121 0.250000 0.441392 O\n0.496021 0.628952 0.694126 O\n0.503979 0.128952 0.305874 O\n0.503979 0.371048 0.305874 O\n0.496021 0.871048 0.694126 O\n0.202157 0.629452 0.884689 O\n0.797843 0.129452 0.115311 O\n0.797843 0.370548 0.115311 O\n0.202157 0.870548 0.884689 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Ir",
"S",
"Cl",
"O"
],
"chemical_system": "Cl-Ir-O-S",
"density": 1.4200071223543422,
"density_atomic": 0.023418760169370077,
"volume": 1110.2210284388148,
"volume_molar": 25.71502810757887,
"formula_full": "Ir2 S4 Cl6 O14",
"formula_reduced": "IrS2Cl3O7",
"formula_anonymous": "AB2C3D7",
"energy": -146.93375067,
"energy_per_atom": -5.651298102692308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.63175067,
"band_gap": 0.2995000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0005847,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.425000Z",
"spacegroup": 11
}
]
}