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{
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{
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{
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{
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"structure_string": "Ca2 V4 Ni4 P8 O36\n1.0\n6.403230 0.000000 0.000000\n0.000000 7.552126 0.000000\n0.000000 0.000000 13.989640\nCa V Ni P O\n2 4 4 8 36\ndirect\n0.000000 0.873679 0.218088 Ca\n0.000000 0.126321 0.718089 Ca\n0.500000 0.098222 0.879493 V\n0.000000 0.404115 0.122337 V\n0.000000 0.595885 0.622337 V\n0.500000 0.901778 0.379493 V\n0.252329 0.745313 0.996474 Ni\n0.252329 0.254687 0.496474 Ni\n0.747671 0.254687 0.496474 Ni\n0.747671 0.745313 0.996474 Ni\n0.000000 0.099791 0.940561 P\n0.500000 0.399369 0.062534 P\n0.500000 0.600631 0.562534 P\n0.000000 0.900209 0.440561 P\n0.500000 0.139780 0.692114 P\n0.000000 0.358417 0.312138 P\n0.000000 0.641583 0.812138 P\n0.500000 0.860220 0.192114 P\n0.800118 0.357610 0.369273 O\n0.301580 0.142290 0.630931 O\n0.698420 0.857710 0.130931 O\n0.199882 0.642390 0.869273 O\n0.698420 0.142290 0.630931 O\n0.199882 0.357610 0.369273 O\n0.800118 0.642390 0.869273 O\n0.301580 0.857710 0.130931 O\n0.000000 0.083434 0.487376 O\n0.500000 0.415653 0.517729 O\n0.500000 0.584347 0.017729 O\n0.000000 0.916566 0.987376 O\n0.500000 0.906429 0.941640 O\n0.000000 0.600251 0.061336 O\n0.000000 0.399749 0.561336 O\n0.500000 0.093571 0.441640 O\n0.500000 0.970313 0.759428 O\n0.000000 0.529098 0.241439 O\n0.000000 0.470902 0.741439 O\n0.500000 0.029687 0.259428 O\n0.188853 0.881253 0.370935 O\n0.698255 0.622693 0.623734 O\n0.301745 0.377307 0.123734 O\n0.811147 0.118747 0.870935 O\n0.301745 0.622693 0.623734 O\n0.811147 0.881253 0.370935 O\n0.188853 0.118747 0.870935 O\n0.698255 0.377307 0.123734 O\n0.500000 0.718290 0.272954 O\n0.000000 0.784576 0.728585 O\n0.000000 0.215424 0.228585 O\n0.500000 0.281710 0.772954 O\n0.500000 0.746017 0.483348 O\n0.000000 0.755796 0.516364 O\n0.000000 0.244204 0.016364 O\n0.500000 0.253983 0.983348 O\n",
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"structure_string": "Li6 Cr2 B2 P2 O14\n1.0\n8.380738 -0.000076 0.429560\n-0.000056 6.389484 -0.000055\n0.234081 -0.000045 5.044438\nLi Cr B P O\n6 2 2 2 14\ndirect\n0.094090 0.249979 0.759526 Li\n0.235167 0.994792 0.253867 Li\n0.235162 0.505140 0.253924 Li\n0.764893 0.494767 0.746171 Li\n0.764880 0.005222 0.746179 Li\n0.905894 0.749993 0.240560 Li\n0.324065 0.749961 0.787712 Cr\n0.675912 0.250311 0.212220 Cr\n0.043589 0.749972 0.706093 B\n0.956368 0.249969 0.293816 B\n0.419334 0.249987 0.731312 P\n0.580711 0.750063 0.268713 P\n0.109417 0.249968 0.356507 O\n0.093760 0.749979 0.963890 O\n0.175085 0.749984 0.509426 O\n0.308755 0.062397 0.821403 O\n0.308725 0.437522 0.821310 O\n0.458729 0.249981 0.425059 O\n0.422497 0.749962 0.137898 O\n0.577499 0.250001 0.862071 O\n0.541259 0.750008 0.574944 O\n0.691279 0.562456 0.178686 O\n0.691297 0.937619 0.178646 O\n0.824894 0.250012 0.490524 O\n0.906229 0.250002 0.036016 O\n0.890512 0.749954 0.643526 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
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],
"chemical_system": "B-Cr-Li-O-P",
"density": 2.7926190210373605,
"density_atomic": 0.09648208694776352,
"volume": 269.48007472181536,
"volume_molar": 6.241719007654192,
"formula_full": "Li6 Cr2 B2 P2 O14",
"formula_reduced": "Li3CrBPO7",
"formula_anonymous": "ABCD3E7",
"energy": -192.48354747,
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"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -178.86754747,
"band_gap": 3.1695999999999995,
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"updated_at": "2021-11-28T01:35:40.220000Z",
"spacegroup": 11
},
{
"id": "mp-1181737",
"created_at": "2022-09-04T14:42:10.590842Z",
"structure_string": "Ge6 Pb6 O20\n1.0\n7.947565 4.585852 2.467742\n-7.947557 4.586397 2.466591\n0.000470 -9.175397 2.473126\nGe Pb O\n6 6 20\ndirect\n0.242469 0.846765 0.978192 Ge\n0.846432 0.979032 0.242571 Ge\n0.978156 0.243012 0.845950 Ge\n0.756973 0.153791 0.021156 Ge\n0.153109 0.021662 0.756927 Ge\n0.021356 0.757776 0.153522 Ge\n0.327343 0.490882 0.794383 Pb\n0.489579 0.794446 0.326832 Pb\n0.794072 0.327161 0.489433 Pb\n0.672142 0.510016 0.205244 Pb\n0.509882 0.205850 0.672903 Pb\n0.204932 0.672749 0.509227 Pb\n0.022152 0.720569 0.953404 O\n0.720056 0.953703 0.022031 O\n0.952932 0.022443 0.719796 O\n0.977453 0.280539 0.046263 O\n0.279483 0.046963 0.977464 O\n0.046635 0.978340 0.279820 O\n0.467920 0.963840 0.212436 O\n0.963827 0.213460 0.468100 O\n0.212953 0.468593 0.963612 O\n0.531383 0.035931 0.786570 O\n0.035648 0.787052 0.531498 O\n0.786765 0.532169 0.036126 O\n0.182353 0.654345 0.762243 O\n0.653829 0.762966 0.182392 O\n0.762254 0.182830 0.653434 O\n0.816718 0.346100 0.236866 O\n0.345804 0.237771 0.817200 O\n0.237389 0.818029 0.345961 O\n0.586816 0.579916 0.588095 O\n0.421185 0.411294 0.420350 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
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"Pb",
"O"
],
"chemical_system": "Ge-O-Pb",
"density": 6.145960106819695,
"density_atomic": 0.05924773340868196,
"volume": 540.1050497454276,
"volume_molar": 10.164339483605522,
"formula_full": "Ge6 Pb6 O20",
"formula_reduced": "Ge3Pb3O10",
"formula_anonymous": "A3B3C10",
"energy": -197.63016425,
"energy_per_atom": -6.1759426328125,
"energy_above_hull": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -194.41016425,
"band_gap": 0.6684999999999999,
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"is_magnetic": true,
"total_magnetization": 1.9982797,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.455000Z",
"spacegroup": 1
},
{
"id": "mp-1219642",
"created_at": "2022-09-04T14:41:59.912766Z",
"structure_string": "Sb2 P2 N2 O10 F2\n1.0\n6.523469 0.033604 0.000000\n0.023017 6.540056 0.000000\n3.273243 3.286831 7.951262\nSb P N O F\n2 2 2 10 2\ndirect\n0.797100 0.797100 0.405801 Sb\n0.202900 0.202900 0.594199 Sb\n0.750564 0.250564 0.498871 P\n0.249436 0.749436 0.501129 P\n0.284027 0.533549 0.000000 N\n0.715973 0.466451 0.000000 N\n0.874807 0.487668 0.382063 O\n0.743130 0.130269 0.382063 O\n0.487412 0.740556 0.384714 O\n0.127875 0.874730 0.384714 O\n0.125193 0.512332 0.617937 O\n0.256870 0.869731 0.617937 O\n0.512588 0.259444 0.615286 O\n0.872125 0.125270 0.615286 O\n0.656870 0.631346 0.000000 O\n0.343130 0.368654 0.000000 O\n0.916664 0.916664 0.166671 F\n0.083336 0.083336 0.833329 F\n",
"nsites": 18,
"nelements": 5,
"elements": [
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"P",
"N",
"O",
"F"
],
"chemical_system": "F-N-O-P-Sb",
"density": 2.6016028868471723,
"density_atomic": 0.0530620768929886,
"volume": 339.2253197382563,
"volume_molar": 11.349236804554366,
"formula_full": "Sb2 P2 N2 O10 F2",
"formula_reduced": "SbPNO5F",
"formula_anonymous": "ABCDE5",
"energy": -121.32016769,
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"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -113.52616769,
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"updated_at": "2021-11-28T01:35:36.364000Z",
"spacegroup": 12
}
]
}