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{
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{
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{
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"structure_string": "Na8 Fe4 P4 C4 O28\n1.0\n8.342848 0.000000 0.000000\n-1.809866 8.157970 0.000000\n-3.213184 -3.998716 8.992448\nNa Fe P C O\n8 4 4 4 28\ndirect\n0.460692 0.705879 0.927641 Na\n0.945769 0.199801 0.913230 Na\n0.727584 0.747599 0.731877 Na\n0.999510 0.481763 0.732751 Na\n0.000490 0.518237 0.267249 Na\n0.272416 0.252401 0.268123 Na\n0.539308 0.294121 0.072359 Na\n0.054231 0.800199 0.086770 Na\n0.549421 0.299517 0.656917 Fe\n0.071137 0.821610 0.653800 Fe\n0.928863 0.178390 0.346200 Fe\n0.450579 0.700483 0.343083 Fe\n0.308258 0.557031 0.573723 P\n0.809057 0.060714 0.577994 P\n0.691742 0.442969 0.426277 P\n0.190943 0.939286 0.422006 P\n0.736205 0.481817 0.935985 C\n0.220972 0.975275 0.934591 C\n0.779028 0.024725 0.065409 C\n0.263795 0.518183 0.064015 C\n0.702300 0.937409 0.925581 O\n0.176059 0.441226 0.923462 O\n0.589691 0.340372 0.873562 O\n0.078094 0.827491 0.870253 O\n0.785567 0.537444 0.844238 O\n0.276503 0.024498 0.843196 O\n0.915331 0.978292 0.675692 O\n0.225748 0.663527 0.671273 O\n0.430737 0.490748 0.676089 O\n0.742371 0.183364 0.679497 O\n0.843215 0.598316 0.570274 O\n0.342375 0.086134 0.566325 O\n0.936262 0.183606 0.536936 O\n0.426789 0.678036 0.526166 O\n0.063738 0.816394 0.463064 O\n0.573211 0.321964 0.473834 O\n0.657625 0.913866 0.433675 O\n0.156785 0.401684 0.429726 O\n0.257629 0.816636 0.320503 O\n0.569263 0.509252 0.323911 O\n0.774252 0.336473 0.328727 O\n0.084669 0.021708 0.324308 O\n0.723497 0.975502 0.156804 O\n0.214433 0.462556 0.155762 O\n0.921906 0.172509 0.129747 O\n0.410309 0.659628 0.126438 O\n0.823941 0.558774 0.076538 O\n0.297700 0.062591 0.074419 O\n",
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{
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{
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{
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"structure_string": "Pr2 Cu4 O8\n1.0\n-2.944840 2.944840 4.894533\n2.944840 -2.944840 4.894533\n2.944840 2.944840 -4.894533\nPr Cu O\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Pr\n0.750000 0.250000 0.500000 Pr\n0.875000 0.625000 0.250000 Cu\n0.375000 0.125000 0.750000 Cu\n0.375000 0.625000 0.250000 Cu\n0.375000 0.625000 0.750000 Cu\n0.344632 0.979916 0.923488 O\n0.693572 0.828856 0.423488 O\n0.729916 0.306428 0.135284 O\n0.578856 0.655368 0.635284 O\n0.171144 0.594632 0.864716 O\n0.020084 0.943572 0.364716 O\n0.056428 0.421144 0.076512 O\n0.405368 0.270084 0.576512 O\n",
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{
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{
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"id": "mp-1045769",
"created_at": "2022-09-04T14:41:01.614285Z",
"structure_string": "Ba4 Mn4 Cu2 F28\n1.0\n2.686339 7.085922 0.000000\n-2.686339 7.085922 0.000000\n0.000000 0.172309 15.108888\nBa Mn Cu F\n4 4 2 28\ndirect\n0.753341 0.893143 0.627180 Ba\n0.893143 0.753341 0.127180 Ba\n0.246659 0.106857 0.372820 Ba\n0.106857 0.246659 0.872820 Ba\n0.854785 0.895088 0.874269 Mn\n0.145215 0.104912 0.125731 Mn\n0.895088 0.854785 0.374269 Mn\n0.104912 0.145215 0.625731 Mn\n0.500000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.931648 0.060103 0.347682 F\n0.608337 0.114945 0.451317 F\n0.391663 0.885055 0.548683 F\n0.148417 0.346602 0.590226 F\n0.485917 0.385102 0.605115 F\n0.614898 0.514083 0.894885 F\n0.114945 0.608337 0.951317 F\n0.939897 0.068352 0.152318 F\n0.007464 0.645350 0.784682 F\n0.851583 0.653398 0.409774 F\n0.593011 0.155854 0.797261 F\n0.653398 0.851583 0.909774 F\n0.155854 0.593011 0.297261 F\n0.406989 0.844146 0.202739 F\n0.385102 0.485917 0.105115 F\n0.992536 0.354650 0.215318 F\n0.293670 0.876751 0.026451 F\n0.068352 0.939897 0.652318 F\n0.706330 0.123249 0.973549 F\n0.876751 0.293670 0.526451 F\n0.885055 0.391663 0.048683 F\n0.844146 0.406989 0.702739 F\n0.645350 0.007464 0.284682 F\n0.123249 0.706330 0.473549 F\n0.514083 0.614898 0.394885 F\n0.060103 0.931648 0.847682 F\n0.354650 0.992536 0.715318 F\n0.346602 0.148417 0.090226 F\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Ba",
"Mn",
"Cu",
"F"
],
"chemical_system": "Ba-Cu-F-Mn",
"density": 4.1227813811136516,
"density_atomic": 0.06606385533307892,
"volume": 575.2010658235529,
"volume_molar": 9.115636272872266,
"formula_full": "Ba4 Mn4 Cu2 F28",
"formula_reduced": "Ba2Mn2CuF14",
"formula_anonymous": "AB2C2D14",
"energy": -218.78116101,
"energy_per_atom": -5.757398973947368,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.17316101,
"band_gap": 0.7907000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9990729,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.359000Z",
"spacegroup": 15
}
]
}