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{
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{
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{
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{
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"structure_string": "Mg2 V1 W3 S8\n1.0\n6.086960 0.022271 3.507116\n2.057217 6.162569 3.500613\n0.005196 -0.009216 7.013640\nMg V W S\n2 1 3 8\ndirect\n0.858150 0.925707 0.856738 Mg\n0.102563 0.193851 0.102067 Mg\n0.527351 0.926730 0.523015 V\n0.465752 0.509258 0.466733 W\n0.466386 0.509611 0.058319 W\n0.054153 0.511476 0.467899 W\n0.760755 0.707000 0.766125 S\n0.281143 0.232433 0.705757 S\n0.235838 0.785237 0.240639 S\n0.708416 0.228978 0.280554 S\n0.727173 0.321750 0.725241 S\n0.267393 0.709530 0.762844 S\n0.281777 0.231586 0.279757 S\n0.763153 0.706848 0.264312 S\n",
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"id": "mp-778070",
"created_at": "2022-09-04T14:39:15.959840Z",
"structure_string": "Li4 Mn2 V2 P4 H4 O20\n1.0\n6.956336 0.000000 0.000000\n-3.422622 6.577497 0.000000\n-0.321251 -0.436866 8.033781\nLi Mn V P H O\n4 2 2 4 4 20\ndirect\n0.072818 0.822868 0.675921 Li\n0.428569 0.173313 0.825476 Li\n0.571431 0.826687 0.174524 Li\n0.927182 0.177132 0.324079 Li\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 V\n0.000000 0.000000 0.000000 V\n0.478426 0.766323 0.843855 P\n0.022603 0.232064 0.658473 P\n0.977397 0.767936 0.341527 P\n0.521574 0.233677 0.156145 P\n0.789143 0.660546 0.848019 H\n0.289874 0.669879 0.351801 H\n0.710126 0.330121 0.648199 H\n0.210857 0.339454 0.151981 H\n0.324184 0.656615 0.982202 O\n0.113953 0.120167 0.773709 O\n0.381786 0.875504 0.732753 O\n0.687784 0.927229 0.942597 O\n0.181969 0.925280 0.443696 O\n0.535669 0.618447 0.741325 O\n0.183292 0.342598 0.521029 O\n0.031808 0.618908 0.239284 O\n0.942005 0.724520 0.896048 O\n0.444232 0.737078 0.395091 O\n0.555768 0.262922 0.604909 O\n0.057995 0.275480 0.103952 O\n0.968192 0.381092 0.760716 O\n0.816708 0.657402 0.478971 O\n0.464331 0.381553 0.258675 O\n0.818031 0.074720 0.556304 O\n0.312216 0.072771 0.057403 O\n0.618214 0.124496 0.267247 O\n0.886047 0.879833 0.226291 O\n0.675816 0.343385 0.017798 O\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P-V",
"density": 3.1054273247980895,
"density_atomic": 0.09793576104942878,
"volume": 367.5878924536113,
"volume_molar": 6.149072305631636,
"formula_full": "Li4 Mn2 V2 P4 H4 O20",
"formula_reduced": "Li2MnVP2(HO5)2",
"formula_anonymous": "ABC2D2E2F10",
"energy": -264.75618768000004,
"energy_per_atom": -7.354338546666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -244.28018768,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9999901,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.030000Z",
"spacegroup": 2
}
]
}