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{
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{
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"density_atomic": 0.08031729339916624,
"volume": 622.5309380323197,
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"formula_full": "Na3 Sr7 Ta3 Ti7 O30",
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{
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"structure_string": "Mn4 Fe4 Co4 P12 O48\n1.0\n6.006562 0.000000 0.000000\n0.000000 9.855082 0.000000\n0.000000 0.076285 14.654236\nMn Fe Co P O\n4 4 4 12 48\ndirect\n0.000000 0.215905 0.812266 Mn\n0.000000 0.213288 0.480414 Mn\n0.500000 0.283033 0.646046 Mn\n0.500000 0.283552 0.313244 Mn\n0.000000 0.225495 0.153938 Fe\n0.500000 0.276915 0.985102 Fe\n0.000000 0.729117 0.344107 Fe\n0.000000 0.726849 0.008879 Fe\n0.000000 0.726444 0.677073 Co\n0.500000 0.771845 0.176520 Co\n0.500000 0.774120 0.514140 Co\n0.500000 0.772821 0.840625 Co\n0.500000 0.098477 0.472750 P\n0.500000 0.097383 0.805315 P\n0.500000 0.099239 0.140344 P\n0.000000 0.400303 0.970579 P\n0.000000 0.401111 0.307329 P\n0.000000 0.400688 0.639510 P\n0.500000 0.601684 0.027615 P\n0.500000 0.601529 0.362418 P\n0.500000 0.598098 0.696039 P\n0.000000 0.900430 0.529680 P\n0.000000 0.900861 0.860379 P\n0.000000 0.901285 0.194906 P\n0.000000 0.053293 0.882427 O\n0.000000 0.053007 0.553687 O\n0.000000 0.053351 0.216466 O\n0.500000 0.119946 0.244417 O\n0.500000 0.118691 0.576682 O\n0.500000 0.117692 0.908452 O\n0.299700 0.170987 0.424449 O\n0.700300 0.170987 0.424449 O\n0.298912 0.167953 0.756594 O\n0.701088 0.167953 0.756594 O\n0.300325 0.171686 0.091559 O\n0.699675 0.171686 0.091559 O\n0.801986 0.327313 0.257065 O\n0.198014 0.327313 0.257065 O\n0.795670 0.328446 0.925144 O\n0.204330 0.328446 0.925144 O\n0.799457 0.329856 0.591120 O\n0.200543 0.329856 0.591120 O\n0.000000 0.379094 0.074659 O\n0.000000 0.378910 0.410840 O\n0.000000 0.381035 0.743665 O\n0.500000 0.450174 0.048955 O\n0.500000 0.447887 0.383174 O\n0.500000 0.445179 0.717544 O\n0.000000 0.552853 0.949384 O\n0.000000 0.552204 0.286481 O\n0.000000 0.555312 0.620803 O\n0.500000 0.623567 0.257651 O\n0.500000 0.627105 0.923682 O\n0.500000 0.621145 0.591110 O\n0.297881 0.672728 0.409711 O\n0.702119 0.672728 0.409711 O\n0.298743 0.674670 0.075796 O\n0.701257 0.674670 0.075796 O\n0.298954 0.669834 0.743650 O\n0.701046 0.669834 0.743650 O\n0.798791 0.827668 0.578125 O\n0.201209 0.827668 0.578125 O\n0.799977 0.829688 0.909570 O\n0.200023 0.829688 0.909570 O\n0.800873 0.827966 0.244982 O\n0.199127 0.827966 0.244982 O\n0.000000 0.876776 0.756284 O\n0.000000 0.879972 0.091904 O\n0.000000 0.882192 0.426255 O\n0.500000 0.944532 0.452671 O\n0.500000 0.942883 0.784705 O\n0.500000 0.945125 0.122606 O\n",
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{
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"created_at": "2022-09-04T14:45:41.631378Z",
"structure_string": "Ba3 Sr1 Y8 Cu4 O20\n1.0\n5.696276 0.000000 0.000000\n0.000000 7.235820 0.000000\n0.000000 0.024494 12.220683\nBa Sr Y Cu O\n3 1 8 4 20\ndirect\n0.000000 0.069838 0.094988 Ba\n0.500000 0.568603 0.406109 Ba\n0.500000 0.930894 0.904933 Ba\n0.000000 0.425731 0.591780 Sr\n0.000000 0.894559 0.427411 Y\n0.000000 0.603246 0.925415 Y\n0.500000 0.105836 0.574164 Y\n0.500000 0.396132 0.073907 Y\n0.000000 0.612649 0.214097 Y\n0.000000 0.886129 0.711842 Y\n0.500000 0.387798 0.785742 Y\n0.500000 0.113165 0.287925 Y\n0.000000 0.220990 0.837052 Cu\n0.000000 0.281948 0.340177 Cu\n0.500000 0.781466 0.161580 Cu\n0.500000 0.718121 0.660320 Cu\n0.000000 0.578111 0.407141 O\n0.000000 0.916048 0.899442 O\n0.500000 0.418829 0.598434 O\n0.500000 0.082932 0.100202 O\n0.746584 0.853635 0.273209 O\n0.252219 0.643437 0.770379 O\n0.242832 0.150135 0.725199 O\n0.754276 0.354764 0.228302 O\n0.757168 0.150135 0.725199 O\n0.245724 0.354764 0.228302 O\n0.253416 0.853635 0.273209 O\n0.747781 0.643437 0.770379 O\n0.256069 0.662704 0.068133 O\n0.742724 0.838413 0.567944 O\n0.756370 0.336771 0.932119 O\n0.242561 0.163628 0.433383 O\n0.243630 0.336771 0.932119 O\n0.757439 0.163628 0.433383 O\n0.743931 0.662704 0.068133 O\n0.257276 0.838413 0.567944 O\n",
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{
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{
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{
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{
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"formation_energy": null,
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"energy_uncorrected": -74.91054929,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:10.274000Z",
"spacegroup": 6
}
]
}