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{
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{
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{
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{
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{
"id": "mp-1011709",
"created_at": "2022-09-04T14:45:13.137826Z",
"structure_string": "Cs8 Se4\n1.0\n9.136351 0.000000 0.000000\n0.000000 5.630188 0.000000\n0.000000 5.360514 10.929878\nCs Se\n8 4\ndirect\n0.523424 0.410302 0.830394 Cs\n0.976576 0.410302 0.330394 Cs\n0.476576 0.589698 0.169606 Cs\n0.023424 0.589698 0.669606 Cs\n0.855401 0.831916 0.924902 Cs\n0.644599 0.831916 0.424902 Cs\n0.144599 0.168084 0.075098 Cs\n0.355401 0.168084 0.575098 Cs\n0.753207 0.156966 0.609025 Se\n0.746793 0.156966 0.109025 Se\n0.246793 0.843034 0.390975 Se\n0.253207 0.843034 0.890975 Se\n",
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{
"id": "mp-1011710",
"created_at": "2022-09-04T14:42:05.122532Z",
"structure_string": "Mn4 Al2 O8\n1.0\n5.208996 -2.997930 0.000000\n5.208996 2.997930 0.000000\n3.483599 0.000000 4.897525\nMn Al O\n4 2 8\ndirect\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.621205 0.621205 0.621205 Al\n0.378795 0.378795 0.378795 Al\n0.744835 0.245448 0.744835 O\n0.255165 0.255165 0.754552 O\n0.754552 0.255165 0.255165 O\n0.257648 0.257648 0.257648 O\n0.744835 0.744835 0.245448 O\n0.255165 0.754552 0.255165 O\n0.245448 0.744835 0.744835 O\n0.742352 0.742352 0.742352 O\n",
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{
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"band_gap": 2.6831,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.001232,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.508000Z",
"spacegroup": 62
},
{
"id": "mp-1011860",
"created_at": "2022-09-04T14:43:18.528772Z",
"structure_string": "Na8 Co4 P8 O28\n1.0\n13.699786 0.000000 0.000000\n0.000000 5.261150 0.000000\n0.000000 5.026840 8.901000\nNa Co P O\n8 4 8 28\ndirect\n0.295869 0.591029 0.143514 Na\n0.204131 0.591029 0.643514 Na\n0.704131 0.408971 0.856486 Na\n0.795869 0.408971 0.356486 Na\n0.607369 0.071454 0.635588 Na\n0.892631 0.071454 0.135588 Na\n0.392631 0.928546 0.364412 Na\n0.107369 0.928546 0.864412 Na\n0.332086 0.962825 0.737972 Co\n0.167914 0.962825 0.237972 Co\n0.667914 0.037175 0.262028 Co\n0.832086 0.037175 0.762028 Co\n0.040892 0.468104 0.233432 P\n0.459108 0.468104 0.733432 P\n0.959108 0.531896 0.766568 P\n0.540892 0.531896 0.266568 P\n0.189626 0.283586 0.452327 P\n0.310374 0.283586 0.952327 P\n0.810374 0.716414 0.547673 P\n0.689626 0.716414 0.047673 P\n0.228099 0.589811 0.411831 O\n0.271901 0.589811 0.911831 O\n0.771901 0.410189 0.588169 O\n0.728099 0.410189 0.088169 O\n0.235614 0.158906 0.359445 O\n0.264386 0.158906 0.859445 O\n0.764386 0.841094 0.640555 O\n0.735614 0.841094 0.140555 O\n0.052433 0.221607 0.193185 O\n0.447567 0.221607 0.693185 O\n0.947567 0.778393 0.806815 O\n0.552433 0.778393 0.306815 O\n0.115329 0.718328 0.144300 O\n0.384671 0.718328 0.644300 O\n0.884671 0.281672 0.855700 O\n0.615329 0.281672 0.355700 O\n0.937351 0.568439 0.225226 O\n0.562649 0.568439 0.725226 O\n0.062649 0.431561 0.774774 O\n0.437351 0.431561 0.274774 O\n0.198114 0.075753 0.622538 O\n0.301886 0.075753 0.122538 O\n0.801886 0.924247 0.377462 O\n0.698114 0.924247 0.877462 O\n0.073888 0.322435 0.412420 O\n0.426112 0.322435 0.912420 O\n0.926112 0.677565 0.587580 O\n0.573888 0.677565 0.087580 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Na",
"Co",
"P",
"O"
],
"chemical_system": "Co-Na-O-P",
"density": 2.88706062384714,
"density_atomic": 0.07481832290508507,
"volume": 641.5540757428239,
"volume_molar": 8.04901864432289,
"formula_full": "Na8 Co4 P8 O28",
"formula_reduced": "Na2CoP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -339.38493018,
"energy_per_atom": -7.07051937875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.59693018,
"band_gap": 3.0133,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0004824,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.033000Z",
"spacegroup": 14
}
]
}