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{
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{
"id": "mp-1234849",
"created_at": "2022-09-04T14:48:21.891138Z",
"structure_string": "Sr8 Mg1 Mn6 O20\n1.0\n5.592580 -0.012284 0.173133\n-2.805074 6.219210 -0.022627\n0.430378 0.093272 14.103511\nSr Mg Mn O\n8 1 6 20\ndirect\n0.210254 0.483253 0.032861 Sr\n0.749271 0.509173 0.852667 Sr\n0.796826 0.490342 0.445568 Sr\n0.284806 0.520723 0.625487 Sr\n0.994217 0.944381 0.640459 Sr\n0.092286 0.085480 0.390362 Sr\n0.517763 0.075422 0.129351 Sr\n0.466811 0.941742 0.849786 Sr\n0.098991 0.547248 0.236878 Mg\n0.645938 0.252751 0.656474 Mn\n0.433296 0.761454 0.358639 Mn\n0.838106 0.757791 0.151072 Mn\n0.116889 0.237660 0.841996 Mn\n0.538746 0.000366 0.509895 Mn\n0.986100 0.985853 0.992419 Mn\n0.370768 0.237049 0.748232 O\n0.039868 0.810914 0.260829 O\n0.507803 0.736808 0.218112 O\n0.876313 0.223178 0.752379 O\n0.213516 0.791716 0.473952 O\n0.396033 0.214605 0.535995 O\n0.331385 0.207814 0.951025 O\n0.132003 0.809326 0.047566 O\n0.874671 0.221109 0.546818 O\n0.677356 0.791028 0.479986 O\n0.660502 0.756933 0.030238 O\n0.850504 0.190586 0.948544 O\n0.805252 0.555029 0.657066 O\n0.195699 0.463829 0.354368 O\n0.981434 0.081223 0.122152 O\n0.972284 0.909101 0.856115 O\n0.474180 0.925503 0.645907 O\n0.804193 0.463138 0.154804 O\n0.257582 0.543575 0.852628 O\n0.605973 0.075748 0.373328 O\n",
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{
"id": "mp-759884",
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"structure_string": "Li2 Mn2 V2 P4 H4 O20\n1.0\n-6.791253 0.000000 0.000000\n3.335121 6.565016 0.000000\n-0.169413 -0.653409 -8.103651\nLi Mn V P H O\n2 2 2 4 4 20\ndirect\n0.244080 0.149362 0.314183 Li\n0.755920 0.850638 0.685817 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.713562 0.229877 0.160951 P\n0.787523 0.772115 0.339355 P\n0.212477 0.227885 0.660645 P\n0.286438 0.770123 0.839049 P\n0.134980 0.346662 0.147876 H\n0.648015 0.336029 0.660797 H\n0.351985 0.663971 0.339203 H\n0.865020 0.653338 0.852124 H\n0.661422 0.354185 0.035256 O\n0.988840 0.885048 0.235274 O\n0.514053 0.128838 0.269793 O\n0.765383 0.068949 0.062845 O\n0.266414 0.071808 0.551760 O\n0.924925 0.379786 0.265187 O\n0.833558 0.653724 0.472750 O\n0.422619 0.374249 0.765649 O\n0.227562 0.282039 0.100131 O\n0.728601 0.281801 0.584224 O\n0.271399 0.718199 0.415776 O\n0.772438 0.717961 0.899869 O\n0.577381 0.625751 0.234351 O\n0.166442 0.346276 0.527250 O\n0.075075 0.620214 0.734813 O\n0.733586 0.928192 0.448240 O\n0.234617 0.931051 0.937155 O\n0.485947 0.871162 0.730207 O\n0.011160 0.114952 0.764726 O\n0.338578 0.645815 0.964744 O\n",
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"formula_full": "Li2 Mn2 V2 P4 H4 O20",
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{
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"created_at": "2022-09-04T14:40:23.094612Z",
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{
"id": "mp-755473",
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"structure_string": "Li3 V1 Cr3 O8\n1.0\n2.931863 5.164303 0.000000\n-2.931863 5.164303 0.000000\n0.000000 3.380946 4.894051\nLi V Cr O\n3 1 3 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.733397 0.733397 0.785928 O\n0.745471 0.234467 0.783876 O\n0.234467 0.745471 0.783876 O\n0.761854 0.761854 0.224919 O\n0.238146 0.238146 0.775081 O\n0.765533 0.254529 0.216124 O\n0.254529 0.765533 0.216124 O\n0.266603 0.266603 0.214072 O\n",
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"formula_full": "Li3 V1 Cr3 O8",
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{
"id": "mp-1389822",
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"structure_string": "Y2 V4 O8\n1.0\n-2.913952 2.913952 5.030311\n2.913952 -2.913952 5.030311\n2.913952 2.913952 -5.030311\nY V O\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Y\n0.750000 0.250000 0.500000 Y\n0.375000 0.125000 0.750000 V\n0.375000 0.625000 0.250000 V\n0.875000 0.625000 0.250000 V\n0.375000 0.625000 0.750000 V\n0.144273 0.597729 0.847500 O\n0.750229 0.296773 0.152500 O\n0.605727 0.652271 0.652500 O\n0.999771 0.953227 0.347500 O\n0.347729 0.000229 0.953456 O\n0.046773 0.394273 0.046544 O\n0.703227 0.855727 0.453456 O\n0.402271 0.249771 0.546544 O\n",
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{
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{
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{
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{
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"updated_at": "2021-11-28T01:36:19.727000Z",
"spacegroup": 74
},
{
"id": "mp-757952",
"created_at": "2022-09-04T14:46:25.795741Z",
"structure_string": "Li2 Co4 C6 O18\n1.0\n7.399892 0.000000 0.000000\n-2.358859 7.168334 0.000000\n-2.363179 -3.538108 6.286032\nLi Co C O\n2 4 6 18\ndirect\n0.639400 0.104372 0.361777 Li\n0.168012 0.427503 0.725414 Li\n0.958345 0.829776 0.456244 Co\n0.841643 0.466631 0.962943 Co\n0.570866 0.553672 0.574952 Co\n0.466472 0.963770 0.840434 Co\n0.830698 0.066214 0.741571 C\n0.766283 0.844772 0.083345 C\n0.618097 0.414666 0.204000 C\n0.391049 0.193816 0.604174 C\n0.204246 0.604822 0.419233 C\n0.077083 0.760605 0.824500 C\n0.890480 0.053019 0.591566 O\n0.944306 0.930085 0.255588 O\n0.940658 0.240462 0.916901 O\n0.607579 0.297909 0.022825 O\n0.922205 0.725188 0.652918 O\n0.666406 0.614511 0.259455 O\n0.578998 0.334244 0.318463 O\n0.583983 0.235681 0.625672 O\n0.647571 0.941718 0.081442 O\n0.711421 0.673207 0.916018 O\n0.655479 0.910272 0.701990 O\n0.281893 0.023558 0.612849 O\n0.315823 0.319617 0.582115 O\n0.308319 0.537522 0.336752 O\n0.254821 0.658043 0.619366 O\n0.039705 0.625495 0.309169 O\n0.249783 0.943630 0.938564 O\n0.057971 0.612229 0.875665 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
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"Co",
"C",
"O"
],
"chemical_system": "C-Co-Li-O",
"density": 3.036144413405268,
"density_atomic": 0.08997069044114822,
"volume": 333.4419226183848,
"volume_molar": 6.693447310976471,
"formula_full": "Li2 Co4 C6 O18",
"formula_reduced": "LiCo2(CO3)3",
"formula_anonymous": "AB2C3D9",
"energy": -226.49729326,
"energy_per_atom": -7.549909775333333,
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"updated_at": "2021-11-28T01:37:39.424000Z",
"spacegroup": 1
},
{
"id": "mp-1221604",
"created_at": "2022-09-04T14:45:41.731173Z",
"structure_string": "Na4 Ca2 Mn2 Al4 P4 H4 O20 F8\n1.0\n5.254078 0.035879 5.134837\n-5.237324 -7.217454 1.780202\n5.211671 -7.217452 -1.854034\nNa Ca Mn Al P H O F\n4 2 2 4 4 4 20 8\ndirect\n0.962640 0.621080 0.132620 Na\n0.962640 0.121080 0.632620 Na\n0.037360 0.878920 0.367380 Na\n0.037360 0.378920 0.867380 Na\n0.500000 0.250000 0.250000 Ca\n0.500000 0.750000 0.750000 Ca\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.250000 0.250000 Al\n0.000000 0.750000 0.750000 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.362370 0.079530 0.678758 P\n0.362370 0.579530 0.178758 P\n0.637630 0.420470 0.821242 P\n0.637630 0.920470 0.321242 P\n0.769291 0.271540 0.478694 H\n0.769291 0.771540 0.978694 H\n0.230709 0.228460 0.021306 H\n0.230709 0.728460 0.521306 H\n0.919308 0.817928 0.931100 O\n0.919308 0.317928 0.431100 O\n0.080692 0.682072 0.568900 O\n0.080692 0.182072 0.068900 O\n0.505106 0.512655 0.253731 O\n0.505106 0.012655 0.753731 O\n0.494894 0.987345 0.246269 O\n0.494894 0.487345 0.746269 O\n0.232766 0.945678 0.631583 O\n0.232766 0.445678 0.131583 O\n0.782093 0.378354 0.696158 O\n0.782093 0.878354 0.196158 O\n0.767234 0.554322 0.868417 O\n0.767234 0.054322 0.368417 O\n0.217907 0.121646 0.803842 O\n0.217907 0.621646 0.303842 O\n0.485534 0.236955 0.523126 O\n0.485534 0.736955 0.023126 O\n0.514466 0.263045 0.976874 O\n0.514466 0.763045 0.476874 O\n0.152108 0.151728 0.346509 F\n0.152108 0.651728 0.846509 F\n0.834792 0.089062 0.908022 F\n0.834792 0.589062 0.408022 F\n0.847892 0.348272 0.153491 F\n0.847892 0.848272 0.653491 F\n0.165208 0.410938 0.591978 F\n0.165208 0.910938 0.091978 F\n",
"nsites": 48,
"nelements": 8,
"elements": [
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"Ca",
"Mn",
"Al",
"P",
"H",
"O",
"F"
],
"chemical_system": "Al-Ca-F-H-Mn-Na-O-P",
"density": 3.1304746232350738,
"density_atomic": 0.09142108803136408,
"volume": 525.0429745873569,
"volume_molar": 6.587255620862845,
"formula_full": "Na4 Ca2 Mn2 Al4 P4 H4 O20 F8",
"formula_reduced": "Na2CaMnAl2P2H2(O5F2)2",
"formula_anonymous": "ABC2D2E2F2G4H10",
"energy": -332.96917318,
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"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -312.19717318,
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"total_magnetization": 10.0000034,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.004000Z",
"spacegroup": 2
}
]
}