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{
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{
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"id": "mp-753439",
"created_at": "2022-09-04T14:46:24.261686Z",
"structure_string": "Li6 Mn2 V2 P4 H4 O20\n1.0\n4.842520 -2.101602 5.037738\n6.082461 1.934697 -4.854320\n-2.046461 7.329879 0.038277\nLi Mn V P H O\n6 2 2 4 4 20\ndirect\n0.300574 0.832709 0.849087 Li\n0.800674 0.332643 0.849075 Li\n0.609484 0.820648 0.797852 Li\n0.109400 0.320693 0.797769 Li\n0.417776 0.177773 0.169342 Li\n0.917857 0.677679 0.169421 Li\n0.504698 0.497777 0.010561 Mn\n0.004767 0.997854 0.010714 Mn\n0.494309 0.503769 0.494236 V\n0.994329 0.003725 0.494361 V\n0.528792 0.848577 0.234548 P\n0.028681 0.348597 0.234509 P\n0.474954 0.149762 0.773940 P\n0.975048 0.649739 0.774009 P\n0.200541 0.854722 0.356930 H\n0.700546 0.354944 0.356727 H\n0.791871 0.125590 0.639174 H\n0.291845 0.625406 0.639137 H\n0.442357 0.615434 0.708436 O\n0.942362 0.115373 0.708571 O\n0.489195 0.735305 0.380501 O\n0.989319 0.235274 0.380574 O\n0.321351 0.009516 0.667480 O\n0.821512 0.509434 0.667518 O\n0.322297 0.938336 0.085340 O\n0.822141 0.438267 0.085237 O\n0.604895 0.745970 0.106554 O\n0.104889 0.245986 0.106578 O\n0.393035 0.253009 0.895014 O\n0.893117 0.753011 0.895007 O\n0.681240 0.057785 0.905910 O\n0.181342 0.557866 0.905941 O\n0.675616 0.990088 0.340903 O\n0.175417 0.490223 0.340757 O\n0.519516 0.271836 0.635663 O\n0.019472 0.771808 0.635616 O\n0.553904 0.387741 0.295335 O\n0.053982 0.887824 0.295387 O\n",
"nsites": 38,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P-V",
"density": 2.9347424717316817,
"density_atomic": 0.09576092564802584,
"volume": 396.8215610161386,
"volume_molar": 6.288724465900304,
"formula_full": "Li6 Mn2 V2 P4 H4 O20",
"formula_reduced": "Li3MnVP2(HO5)2",
"formula_anonymous": "ABC2D2E3F10",
"energy": -273.88190756,
"energy_per_atom": -7.20741862,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.40590756,
"band_gap": 2.0258,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.480000Z",
"spacegroup": 1
},
{
"id": "mp-773085",
"created_at": "2022-09-04T14:39:05.154597Z",
"structure_string": "Li4 Co4 Sb4 O16\n1.0\n6.042143 -0.000001 -0.000024\n-0.000023 7.226386 5.110182\n-0.000018 -3.582088 5.065609\nLi Co Sb O\n4 4 4 16\ndirect\n0.250000 0.104439 0.000001 Li\n0.750000 0.604437 0.500001 Li\n0.750000 0.895562 0.999999 Li\n0.250001 0.395564 0.500000 Li\n0.999999 0.000000 0.500000 Co\n0.000001 0.500000 0.000000 Co\n0.499998 0.500001 0.000001 Co\n0.500000 0.000000 0.500001 Co\n0.749999 0.250001 0.250000 Sb\n0.250000 0.750000 0.749999 Sb\n0.749997 0.249999 0.750000 Sb\n0.250004 0.750001 0.250000 Sb\n0.523484 0.250222 0.999998 O\n0.023489 0.750225 0.499998 O\n0.976506 0.250223 0.000001 O\n0.476514 0.750221 0.499999 O\n0.023492 0.749776 0.999993 O\n0.523487 0.249778 0.500001 O\n0.476515 0.749780 0.000006 O\n0.976513 0.249774 0.500006 O\n0.749987 0.472958 0.230303 O\n0.250005 0.972960 0.730298 O\n0.750012 0.472961 0.769701 O\n0.249998 0.972962 0.269707 O\n0.250011 0.527038 0.769697 O\n0.749997 0.027041 0.269700 O\n0.249989 0.527037 0.230295 O\n0.750002 0.027039 0.730295 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Co",
"Sb",
"O"
],
"chemical_system": "Co-Li-O-Sb",
"density": 5.037591258072259,
"density_atomic": 0.08439298603166716,
"volume": 331.78112680470196,
"volume_molar": 7.13583088260473,
"formula_full": "Li4 Co4 Sb4 O16",
"formula_reduced": "LiCoSbO4",
"formula_anonymous": "ABCD4",
"energy": -184.87990625,
"energy_per_atom": -6.602853794642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.33590625,
"band_gap": 1.2510999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.574000Z",
"spacegroup": 74
}
]
}