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{
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{
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{
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{
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"structure_string": "Sr4 Yb2 Ta2 O12\n1.0\n5.812327 0.000000 0.000000\n0.000000 6.032237 0.000000\n0.000000 0.000000 8.457771\nSr Yb Ta O\n4 2 2 12\ndirect\n0.975037 0.462286 0.249974 Sr\n0.975037 0.537714 0.750026 Sr\n0.475037 0.962286 0.250026 Sr\n0.475037 0.037714 0.749974 Sr\n0.003700 0.000000 0.000000 Yb\n0.503700 0.500000 0.500000 Yb\n0.984347 0.000000 0.500000 Ta\n0.484347 0.500000 0.000000 Ta\n0.459661 0.529762 0.235029 O\n0.459661 0.470238 0.764971 O\n0.959661 0.029762 0.264971 O\n0.959661 0.970238 0.735029 O\n0.283853 0.183672 0.492933 O\n0.283853 0.816328 0.507067 O\n0.783853 0.683672 0.007067 O\n0.783853 0.316328 0.992933 O\n0.303526 0.230820 0.019160 O\n0.303526 0.769180 0.980840 O\n0.803526 0.730820 0.480840 O\n0.803526 0.269180 0.519160 O\n",
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{
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{
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{
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"id": "mp-1218538",
"created_at": "2022-09-04T14:39:17.307327Z",
"structure_string": "Sr4 Zn1 Ir3 O12\n1.0\n5.643133 0.000000 0.000000\n0.005145 5.674011 0.000000\n0.012685 0.059837 7.964171\nSr Zn Ir O\n4 1 3 12\ndirect\n0.497233 0.534227 0.757821 Sr\n0.009640 0.038441 0.758468 Sr\n0.502767 0.465773 0.242179 Sr\n0.990360 0.961559 0.241532 Sr\n0.000000 0.500000 0.000000 Zn\n0.500000 0.000000 0.500000 Ir\n0.000000 0.500000 0.500000 Ir\n0.500000 0.000000 0.000000 Ir\n0.225109 0.790202 0.970374 O\n0.298010 0.299046 0.538039 O\n0.798375 0.202921 0.463458 O\n0.707441 0.723924 0.032460 O\n0.774891 0.209798 0.029626 O\n0.701990 0.700954 0.461961 O\n0.201625 0.797079 0.536542 O\n0.292559 0.276076 0.967540 O\n0.573792 0.987364 0.751054 O\n0.940100 0.493024 0.740580 O\n0.426208 0.012636 0.248946 O\n0.059900 0.506976 0.259420 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Zn",
"Ir",
"O"
],
"chemical_system": "Ir-O-Sr-Zn",
"density": 7.713387552979672,
"density_atomic": 0.0784294121640668,
"volume": 255.00637386089187,
"volume_molar": 7.678421390437378,
"formula_full": "Sr4 Zn1 Ir3 O12",
"formula_reduced": "Sr4Zn(IrO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -135.80252801,
"energy_per_atom": -6.7901264005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.55852801,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9544652,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.209000Z",
"spacegroup": 2
},
{
"id": "mp-1435",
"created_at": "2022-09-04T14:48:14.256829Z",
"structure_string": "Sr4 Zn20\n1.0\n5.232011 0.000000 0.000000\n0.000000 6.861537 0.000000\n0.000000 0.000000 13.167220\nSr Zn\n4 20\ndirect\n0.250000 0.646637 0.910507 Sr\n0.250000 0.853363 0.410507 Sr\n0.750000 0.353363 0.089493 Sr\n0.750000 0.146637 0.589493 Sr\n0.250000 0.339123 0.714059 Zn\n0.250000 0.160877 0.214059 Zn\n0.750000 0.660877 0.285941 Zn\n0.750000 0.839123 0.785941 Zn\n0.250000 0.957878 0.705595 Zn\n0.250000 0.542122 0.205595 Zn\n0.750000 0.042122 0.294405 Zn\n0.750000 0.457878 0.794405 Zn\n0.998112 0.152753 0.857111 Zn\n0.501888 0.347247 0.357111 Zn\n0.498112 0.847247 0.142889 Zn\n0.001888 0.652753 0.642889 Zn\n0.001888 0.847247 0.142889 Zn\n0.498112 0.652753 0.642889 Zn\n0.501888 0.152753 0.857111 Zn\n0.998112 0.347247 0.357111 Zn\n0.250000 0.405710 0.521808 Zn\n0.250000 0.094290 0.021808 Zn\n0.750000 0.594290 0.478192 Zn\n0.750000 0.905710 0.978192 Zn\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Sr",
"Zn"
],
"chemical_system": "Sr-Zn",
"density": 5.826695450863321,
"density_atomic": 0.050772329735391204,
"volume": 472.6984191011159,
"volume_molar": 11.861068403568302,
"formula_full": "Sr4 Zn20",
"formula_reduced": "SrZn5",
"formula_anonymous": "AB5",
"energy": -37.29523562,
"energy_per_atom": -1.5539681508333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.29523562,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006513,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:41.401000Z",
"spacegroup": 62
},
{
"id": "mp-17392",
"created_at": "2022-09-04T14:43:17.343588Z",
"structure_string": "Sr4 Zn2 Ge4 O14\n1.0\n8.257759 0.000000 0.000000\n0.000000 8.257759 0.000000\n0.000000 0.000000 5.400839\nSr Zn Ge O\n4 2 4 14\ndirect\n0.665657 0.165657 0.507315 Sr\n0.834343 0.665657 0.492685 Sr\n0.165657 0.334343 0.492685 Sr\n0.334343 0.834343 0.507315 Sr\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Zn\n0.857099 0.357099 0.952907 Ge\n0.142901 0.642901 0.952907 Ge\n0.642901 0.857099 0.047093 Ge\n0.357099 0.142901 0.047093 Ge\n0.678965 0.417238 0.792461 O\n0.321035 0.582762 0.792461 O\n0.417238 0.321035 0.207539 O\n0.582762 0.678965 0.207539 O\n0.917238 0.178965 0.792461 O\n0.821035 0.917238 0.207539 O\n0.178965 0.082762 0.207539 O\n0.082762 0.821035 0.792461 O\n0.861584 0.361584 0.274902 O\n0.638416 0.861584 0.725098 O\n0.500000 0.000000 0.182953 O\n0.000000 0.500000 0.817047 O\n0.138416 0.638416 0.274902 O\n0.361584 0.138416 0.725098 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Sr",
"Zn",
"Ge",
"O"
],
"chemical_system": "Ge-O-Sr-Zn",
"density": 4.490112389139581,
"density_atomic": 0.06516668102081985,
"volume": 368.28636389096346,
"volume_molar": 9.24113468058318,
"formula_full": "Sr4 Zn2 Ge4 O14",
"formula_reduced": "Sr2ZnGe2O7",
"formula_anonymous": "AB2C2D7",
"energy": -159.47979526999998,
"energy_per_atom": -6.644991469583332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.86179527,
"band_gap": 3.1158,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001126,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:08.225000Z",
"spacegroup": 113
}
]
}