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{
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{
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{
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{
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"structure_string": "Sr4 Y2 W4 O14\n1.0\n-2.788640 2.927308 13.353008\n2.788640 -2.927308 13.353008\n2.788640 2.927308 -13.353008\nSr Y W O\n4 2 4 14\ndirect\n0.770036 0.710642 0.854015 Sr\n0.143373 0.289358 0.059394 Sr\n0.643373 0.583979 0.854015 Sr\n0.270036 0.416021 0.059394 Sr\n0.517696 0.500000 0.017696 Y\n0.017696 0.000000 0.017696 Y\n0.450218 0.928833 0.523125 W\n0.594292 0.071167 0.521385 W\n0.094292 0.572907 0.523125 W\n0.950218 0.427093 0.521385 W\n0.979275 0.545500 0.024775 O\n0.479275 0.454500 0.433775 O\n0.211277 0.197645 0.515368 O\n0.317723 0.802355 0.013631 O\n0.817723 0.804092 0.515368 O\n0.711277 0.195908 0.013631 O\n0.726941 0.691386 0.525545 O\n0.834159 0.308614 0.035555 O\n0.334159 0.298604 0.525545 O\n0.226941 0.701396 0.035555 O\n0.920882 0.386885 0.595779 O\n0.208894 0.613115 0.533997 O\n0.708894 0.174897 0.595779 O\n0.420882 0.825103 0.533997 O\n",
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{
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{
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"id": "mp-541609",
"created_at": "2022-09-04T14:39:06.375861Z",
"structure_string": "Y4 Ge10 Ir6\n1.0\n-3.024214 5.156946 5.896230\n3.024214 -5.156946 5.896230\n3.024214 5.156946 -5.896230\nY Ge Ir\n4 10 6\ndirect\n0.639836 0.365882 0.273954 Y\n0.360164 0.634118 0.726046 Y\n0.908071 0.134118 0.773954 Y\n0.091929 0.865882 0.226046 Y\n0.435744 0.098084 0.337660 Ge\n0.564256 0.901916 0.662340 Ge\n0.239576 0.401916 0.837660 Ge\n0.760424 0.598084 0.162340 Ge\n0.276520 0.526520 0.250000 Ge\n0.723480 0.973480 0.250000 Ge\n0.723480 0.473480 0.750000 Ge\n0.276520 0.026520 0.750000 Ge\n0.000000 0.250000 0.250000 Ge\n0.000000 0.750000 0.750000 Ge\n0.253301 0.142003 0.111298 Ir\n0.746699 0.857997 0.888702 Ir\n0.969294 0.357997 0.611298 Ir\n0.030706 0.642003 0.388702 Ir\n0.500000 0.250000 0.750000 Ir\n0.500000 0.750000 0.250000 Ir\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Y",
"Ge",
"Ir"
],
"chemical_system": "Ge-Ir-Y",
"density": 10.091374875641622,
"density_atomic": 0.054373900089931176,
"volume": 367.82353237345853,
"volume_molar": 11.075425433966922,
"formula_full": "Y4 Ge10 Ir6",
"formula_reduced": "Y2Ge5Ir3",
"formula_anonymous": "A2B3C5",
"energy": -139.59058185,
"energy_per_atom": -6.9795290925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.59058185,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019848,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.655000Z",
"spacegroup": 72
}
]
}