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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": "Ba2 Tb2 Nb2 Sn2 O12\n1.0\n5.949766 0.032711 -0.005394\n0.035005 5.986743 0.017059\n-0.006373 0.025955 8.498745\nBa Tb Nb Sn O\n2 2 2 2 12\ndirect\n0.995037 0.020322 0.250837 Ba\n0.004963 0.979678 0.749163 Ba\n0.500000 0.000000 -0.000000 Tb\n-0.000000 0.500000 0.500000 Tb\n-0.000000 0.500000 -0.000000 Nb\n0.500000 0.000000 0.500000 Nb\n0.497007 0.515891 0.252483 Sn\n0.502993 0.484109 0.747517 Sn\n0.196456 0.229307 0.972092 O\n0.304821 0.724562 0.543298 O\n0.803544 0.770693 0.027908 O\n0.695179 0.275438 0.456702 O\n0.267788 0.699372 0.950707 O\n0.227182 0.198094 0.521918 O\n0.732212 0.300628 0.049293 O\n0.772818 0.801906 0.478082 O\n0.444551 0.971954 0.265424 O\n0.090486 0.501461 0.234970 O\n0.555449 0.028046 0.734576 O\n0.909514 0.498539 0.765030 O\n",
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{
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"structure_string": "Sr2 La2 Fe2 Co2 O12\n1.0\n5.543441 0.022689 -0.032091\n0.000038 6.313239 4.464132\n-0.039400 -3.202051 4.528446\nSr La Fe Co O\n2 2 2 2 12\ndirect\n0.000001 0.750404 0.500041 Sr\n0.500000 0.249545 0.000035 Sr\n0.000011 0.249764 0.500135 La\n0.500002 0.749702 0.000176 La\n0.000014 0.499982 0.000022 Fe\n0.499984 0.999901 0.499976 Fe\n0.999999 0.999993 0.000013 Co\n0.499990 0.499912 0.500001 Co\n0.500006 0.249038 0.499981 O\n0.000009 0.759422 0.999978 O\n0.500001 0.750968 0.499924 O\n0.999984 0.240652 0.999936 O\n0.746910 0.000107 0.746674 O\n0.256283 0.500156 0.255603 O\n0.253126 0.000069 0.253273 O\n0.743767 0.500116 0.744369 O\n0.252424 0.000086 0.747337 O\n0.751512 0.500104 0.248144 O\n0.747546 0.000042 0.252591 O\n0.248431 0.500039 0.751790 O\n",
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{
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"structure_string": "Ba4 Sr4 Ca4 W4 O24\n1.0\n8.509035 0.000000 0.000000\n0.000000 8.577585 0.000000\n0.000000 0.000000 8.540447\nBa Sr Ca W O\n4 4 4 4 24\ndirect\n-0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n-0.000000 0.500000 -0.000000 Ba\n-0.000000 0.000000 0.500000 Ba\n0.744855 0.749791 0.745350 Sr\n0.255145 0.250209 0.745350 Sr\n0.255145 0.749791 0.254650 Sr\n0.744855 0.250209 0.254650 Sr\n-0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.500000 0.000000 0.000000 Ca\n0.257781 0.251322 0.247212 W\n0.742219 0.748678 0.247212 W\n0.742219 0.251322 0.752788 W\n0.257781 0.748678 0.752788 W\n0.032949 0.205949 0.272820 O\n0.967051 0.794051 0.272820 O\n0.967051 0.205949 0.727180 O\n0.032949 0.794051 0.727180 O\n0.305834 0.030802 0.197506 O\n0.305834 0.969198 0.802494 O\n0.694166 0.969198 0.197506 O\n0.694166 0.030802 0.802494 O\n0.220350 0.285729 0.025758 O\n0.779650 0.285729 0.974242 O\n0.220350 0.714271 0.974242 O\n0.779650 0.714271 0.025758 O\n0.472262 0.319761 0.208576 O\n0.527738 0.680239 0.208576 O\n0.527738 0.319761 0.791424 O\n0.472262 0.680239 0.791424 O\n0.203503 0.466696 0.311638 O\n0.203503 0.533304 0.688362 O\n0.796497 0.533304 0.311638 O\n0.796497 0.466696 0.688362 O\n0.308235 0.197715 0.466163 O\n0.691765 0.197715 0.533837 O\n0.308235 0.802285 0.533837 O\n0.691765 0.802285 0.466163 O\n",
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},
{
"id": "mp-1519405",
"created_at": "2022-09-04T14:44:28.072457Z",
"structure_string": "Ba2 Sr2 Y2 W2 O12\n1.0\n5.990633 0.016933 0.029597\n0.018484 5.965043 0.005156\n0.043302 0.008493 8.414490\nBa Sr Y W O\n2 2 2 2 12\ndirect\n0.994679 0.019653 0.248621 Ba\n0.005321 0.980347 0.751379 Ba\n0.503221 0.521610 0.251622 Sr\n0.496779 0.478390 0.748378 Sr\n0.500000 0.000000 -0.000000 Y\n-0.000000 0.500000 0.500000 Y\n-0.000000 0.500000 -0.000000 W\n0.500000 0.000000 0.500000 W\n0.213861 0.238284 0.966862 O\n0.294817 0.728303 0.531853 O\n0.786139 0.761716 0.033138 O\n0.705183 0.271697 0.468147 O\n0.266966 0.702504 0.971105 O\n0.241222 0.210375 0.524694 O\n0.733034 0.297496 0.028895 O\n0.758778 0.789625 0.475306 O\n0.445416 0.991628 0.265453 O\n0.064377 0.499914 0.233899 O\n0.554584 0.008372 0.734547 O\n0.935623 0.500086 0.766101 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ba-O-Sr-W-Y",
"density": 6.557516606864821,
"density_atomic": 0.06651676454681389,
"volume": 300.6760797260995,
"volume_molar": 9.053568376377767,
"formula_full": "Ba2 Sr2 Y2 W2 O12",
"formula_reduced": "BaSrYWO6",
"formula_anonymous": "ABCDE6",
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"energy_above_hull": null,
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"energy_uncorrected": -150.96909611,
"band_gap": 2.0381,
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"updated_at": "2021-11-28T01:36:34.218000Z",
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{
"id": "mp-1520976",
"created_at": "2022-09-04T14:44:31.132269Z",
"structure_string": "K1 Pr1 Mg1 W1 O6\n1.0\n0.000000 -3.992755 -3.992755\n3.992755 0.000000 -3.992755\n3.992755 -3.992755 -0.000000\nK Pr Mg W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Pr\n-0.000000 -0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 W\n0.743027 0.256973 0.256973 O\n0.256973 0.743027 0.743027 O\n0.743027 0.256973 0.743027 O\n0.256973 0.743027 0.256973 O\n0.743027 0.743027 0.256973 O\n0.256973 0.256973 0.743027 O\n",
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"elements": [
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],
"chemical_system": "K-Mg-O-Pr-W",
"density": 6.3150773482862395,
"density_atomic": 0.07855105416731029,
"volume": 127.30573900001953,
"volume_molar": 7.6665307981393935,
"formula_full": "K1 Pr1 Mg1 W1 O6",
"formula_reduced": "KPrMgWO6",
"formula_anonymous": "ABCDE6",
"energy": -77.82407421,
"energy_per_atom": -7.782407421,
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"updated_at": "2021-11-28T01:36:47.360000Z",
"spacegroup": 216
}
]
}