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{
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{
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"structure_string": "Mn4 Cu2 O8\n1.0\n1.597566 4.970214 3.114564\n-5.227468 0.140223 3.139437\n3.508129 -4.967544 -0.189116\nMn Cu O\n4 2 8\ndirect\n0.500028 0.500047 0.000006 Mn\n0.999969 0.500078 0.000103 Mn\n0.999912 0.499993 0.499895 Mn\n0.999939 0.999852 0.499839 Mn\n0.374249 0.123062 0.251168 Cu\n0.625572 0.876825 0.748732 Cu\n0.221853 0.738113 0.484557 O\n0.239257 0.714093 0.975062 O\n0.239340 0.265557 0.525283 O\n0.217604 0.250051 0.968157 O\n0.760659 0.734624 0.475011 O\n0.782410 0.750063 0.031755 O\n0.778488 0.262005 0.515666 O\n0.760720 0.285637 0.024770 O\n",
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{
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"structure_string": "Na6 Cu2 As2 C2 O14\n1.0\n6.738384 0.000000 0.000000\n0.000000 5.305297 0.000000\n0.000000 0.480909 9.193991\nNa Cu As C O\n6 2 2 2 14\ndirect\n0.750000 0.231189 0.920739 Na\n0.997117 0.754461 0.742263 Na\n0.502883 0.754461 0.742263 Na\n0.497117 0.245539 0.257737 Na\n0.002883 0.245539 0.257737 Na\n0.250000 0.768811 0.079261 Na\n0.250000 0.220154 0.652529 Cu\n0.750000 0.779846 0.347471 Cu\n0.750000 0.307611 0.579118 As\n0.250000 0.692389 0.420882 As\n0.250000 0.283518 0.942197 C\n0.750000 0.716482 0.057803 C\n0.750000 0.741440 0.917254 O\n0.250000 0.078626 0.867628 O\n0.250000 0.502769 0.875202 O\n0.948727 0.224996 0.692111 O\n0.551273 0.224996 0.692111 O\n0.750000 0.636171 0.552025 O\n0.250000 0.825425 0.584038 O\n0.750000 0.174575 0.415962 O\n0.250000 0.363829 0.447975 O\n0.448727 0.775004 0.307889 O\n0.051273 0.775004 0.307889 O\n0.750000 0.497231 0.124798 O\n0.750000 0.921374 0.132372 O\n0.250000 0.258560 0.082746 O\n",
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{
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"structure_string": "Ca2 Te1 W1 O6\n1.0\n5.601591 0.000000 0.000000\n2.336190 5.441683 0.000000\n2.416043 1.298512 5.367788\nCa Te W O\n2 1 1 6\ndirect\n0.684485 0.699541 0.914802 Ca\n0.214264 0.140932 0.348455 Ca\n0.458503 0.424543 0.667884 Te\n0.999456 0.032336 0.960495 W\n0.938951 0.308334 0.085670 O\n0.067602 0.851924 0.717559 O\n0.668084 0.965451 0.135795 O\n0.217711 0.796298 0.148749 O\n0.847281 0.343461 0.667466 O\n0.387275 0.103451 0.692570 O\n",
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"spacegroup": 194
},
{
"id": "mp-752973",
"created_at": "2022-09-04T14:40:13.930096Z",
"structure_string": "Li2 Mn2 F8\n1.0\n2.751385 5.639524 0.000000\n-2.751385 5.639524 0.000000\n0.000000 2.058846 4.476823\nLi Mn F\n2 2 8\ndirect\n0.675807 0.314830 0.255934 Li\n0.314830 0.675807 0.755934 Li\n0.992276 0.498756 0.501401 Mn\n0.498756 0.992276 0.001401 Mn\n0.479364 0.724451 0.315815 F\n0.012613 0.274320 0.314979 F\n0.724451 0.479364 0.815815 F\n0.274320 0.012613 0.814979 F\n0.954738 0.736857 0.685661 F\n0.489209 0.282175 0.692483 F\n0.736857 0.954738 0.185661 F\n0.282175 0.489209 0.192483 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.295820165190541,
"density_atomic": 0.08637489090871604,
"volume": 138.92926374496975,
"volume_molar": 6.972096516294771,
"formula_full": "Li2 Mn2 F8",
"formula_reduced": "LiMnF4",
"formula_anonymous": "ABC4",
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"updated_at": "2021-11-28T01:34:52.078000Z",
"spacegroup": 9
},
{
"id": "mp-676800",
"created_at": "2022-09-04T14:40:12.957654Z",
"structure_string": "Ti7 Ni3 N10\n1.0\n-2.514206 2.672562 7.116931\n2.514206 -2.672562 7.116931\n2.514206 2.672562 -7.116931\nTi Ni N\n7 3 10\ndirect\n0.900601 0.405881 0.505280 Ti\n0.799487 0.800758 0.001271 Ti\n0.600401 0.588164 0.987763 Ti\n0.500000 0.995642 0.495642 Ti\n0.399599 0.387361 0.987763 Ti\n0.200513 0.201784 0.001271 Ti\n0.099399 0.604678 0.505280 Ti\n0.000000 0.066232 0.066232 Ni\n0.704474 0.217712 0.513238 Ni\n0.295526 0.808764 0.513238 Ni\n0.953130 0.858000 0.411970 N\n0.854377 0.266404 0.922161 N\n0.738132 0.643818 0.381950 N\n0.655757 0.067784 0.922161 N\n0.553970 0.458840 0.411970 N\n0.446030 0.858000 0.904870 N\n0.344243 0.266404 0.412026 N\n0.261868 0.643818 0.905686 N\n0.145623 0.067784 0.412026 N\n0.046870 0.458840 0.904870 N\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"Ni",
"N"
],
"chemical_system": "N-Ni-Ti",
"density": 5.653181109584741,
"density_atomic": 0.10455591367492782,
"volume": 191.28521091768658,
"volume_molar": 5.759732327262988,
"formula_full": "Ti7 Ni3 N10",
"formula_reduced": "Ti7Ni3N10",
"formula_anonymous": "A3B7C10",
"energy": -177.62855895,
"energy_per_atom": -8.8814279475,
"energy_above_hull": null,
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"energy_uncorrected": -174.01855895,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0001396,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.709000Z",
"spacegroup": 44
}
]
}