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{
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{
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{
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{
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"id": "mp-758979",
"created_at": "2022-09-04T14:39:06.188298Z",
"structure_string": "Li4 Ti4 Mn10 O24\n1.0\n9.113115 0.000000 0.000000\n0.000000 5.091410 0.000000\n0.000000 2.107690 10.145606\nLi Ti Mn O\n4 4 10 24\ndirect\n0.916497 0.495511 0.266156 Li\n0.575944 0.745390 0.495822 Li\n0.416497 0.504489 0.733844 Li\n0.075944 0.254610 0.504178 Li\n0.750017 0.238018 0.507993 Ti\n0.749212 0.758059 0.993212 Ti\n0.249212 0.241941 0.006788 Ti\n0.250017 0.761982 0.492007 Ti\n0.916768 0.247906 0.009811 Mn\n0.925128 0.755061 0.495562 Mn\n0.723800 0.994973 0.264009 Mn\n0.580813 0.245365 0.997497 Mn\n0.755001 0.506062 0.738685 Mn\n0.425128 0.244939 0.504438 Mn\n0.416768 0.752094 0.990189 Mn\n0.223800 0.005027 0.735991 Mn\n0.255001 0.493938 0.261315 Mn\n0.080813 0.754635 0.002503 Mn\n0.897150 0.119040 0.389135 O\n0.889255 0.879029 0.111004 O\n0.774988 0.877835 0.605174 O\n0.737240 0.116518 0.892812 O\n0.914114 0.615861 0.904283 O\n0.902939 0.401016 0.604069 O\n0.590099 0.135650 0.403259 O\n0.774715 0.624918 0.389520 O\n0.580389 0.877668 0.094931 O\n0.763717 0.376426 0.113043 O\n0.602975 0.598795 0.887563 O\n0.588554 0.367832 0.607930 O\n0.389255 0.120971 0.888996 O\n0.397150 0.880960 0.610865 O\n0.274988 0.122165 0.394826 O\n0.402939 0.598984 0.395931 O\n0.237240 0.883482 0.107188 O\n0.414114 0.384139 0.095717 O\n0.080389 0.122332 0.905069 O\n0.274715 0.375082 0.610480 O\n0.090099 0.864350 0.596741 O\n0.263717 0.623574 0.886957 O\n0.088554 0.632168 0.392070 O\n0.102975 0.401205 0.112437 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O-Ti",
"density": 4.065781761110568,
"density_atomic": 0.08922085397238151,
"volume": 470.74196367814613,
"volume_molar": 6.749700873591913,
"formula_full": "Li4 Ti4 Mn10 O24",
"formula_reduced": "Li2Ti2Mn5O12",
"formula_anonymous": "A2B2C5D12",
"energy": -351.5403487,
"energy_per_atom": -8.370008302380953,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -318.3723487,
"band_gap": 0.4996999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 42.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.723000Z",
"spacegroup": 4
},
{
"id": "mp-4805",
"created_at": "2022-09-04T14:39:08.016723Z",
"structure_string": "Gd2 S1 O2\n1.0\n1.934352 -3.350396 0.000000\n1.934352 3.350396 0.000000\n0.000000 0.000000 6.695023\nGd S O\n2 1 2\ndirect\n0.333333 0.666667 0.718643 Gd\n0.666667 0.333333 0.281357 Gd\n0.000000 0.000000 0.000000 S\n0.666667 0.333333 0.630227 O\n0.333333 0.666667 0.369773 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Gd",
"S",
"O"
],
"chemical_system": "Gd-O-S",
"density": 7.24393362894811,
"density_atomic": 0.0576177489563168,
"volume": 86.77881539229824,
"volume_molar": 10.451884825569493,
"formula_full": "Gd2 S1 O2",
"formula_reduced": "Gd2SO2",
"formula_anonymous": "AB2C2",
"energy": -59.840525330000006,
"energy_per_atom": -11.968105066000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.96352533,
"band_gap": 2.0164,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.146000Z",
"spacegroup": 164
}
]
}