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"structure_string": "La4 Ho4 O12\n1.0\n5.883519 0.000000 0.000000\n0.000000 6.075524 0.000000\n0.000000 0.000000 8.575969\nLa Ho O\n4 4 12\ndirect\n0.981674 0.046691 0.250000 La\n0.481674 0.453309 0.750000 La\n0.518326 0.546691 0.250000 La\n0.018326 0.953309 0.750000 La\n0.500000 0.000000 0.000000 Ho\n0.500000 0.000000 0.500000 Ho\n0.000000 0.500000 0.000000 Ho\n0.000000 0.500000 0.500000 Ho\n0.631397 0.056553 0.750000 O\n0.196701 0.197895 0.571530 O\n0.196701 0.197895 0.928470 O\n0.696701 0.302105 0.428470 O\n0.696701 0.302105 0.071530 O\n0.131397 0.443447 0.250000 O\n0.868603 0.556553 0.750000 O\n0.303299 0.697895 0.928470 O\n0.303299 0.697895 0.571530 O\n0.803299 0.802105 0.071530 O\n0.803299 0.802105 0.428470 O\n0.368603 0.943447 0.250000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"La",
"Ho",
"O"
],
"chemical_system": "Ho-La-O",
"density": 7.623295924453871,
"density_atomic": 0.06524179361985544,
"volume": 306.5519644743991,
"volume_molar": 9.230495401596754,
"formula_full": "La4 Ho4 O12",
"formula_reduced": "LaHoO3",
"formula_anonymous": "ABC3",
"energy": -175.85455278,
"energy_per_atom": -8.792727639,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.61055278,
"band_gap": 4.3855,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000139,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.835000Z",
"spacegroup": 62
},
{
"id": "mp-754356",
"created_at": "2022-09-04T14:44:20.590930Z",
"structure_string": "Na10 Mn4 P4 C4 O28\n1.0\n0.074433 6.630160 -0.009295\n0.060950 -0.012982 10.567898\n9.042513 0.107304 -5.204656\nNa Mn P C O\n10 4 4 4 28\ndirect\n0.226340 0.432578 0.089582 Na\n0.226445 0.932319 0.089659 Na\n0.494617 0.254036 0.262376 Na\n0.494955 0.754043 0.262422 Na\n0.501498 0.744013 0.739442 Na\n0.501556 0.244168 0.739439 Na\n0.990113 0.742377 0.735448 Na\n0.990040 0.242307 0.735469 Na\n0.762109 0.580807 0.928712 Na\n0.762053 0.080786 0.928622 Na\n0.763037 0.064821 0.349538 Mn\n0.249080 0.434946 0.645983 Mn\n0.762825 0.564173 0.349421 Mn\n0.249264 0.934780 0.645851 Mn\n0.256854 0.560910 0.421121 P\n0.256997 0.060907 0.421171 P\n0.747230 0.438984 0.580748 P\n0.747430 0.938880 0.580495 P\n0.742727 0.390473 0.057351 C\n0.742724 0.890535 0.057281 C\n0.252431 0.606605 0.935854 C\n0.252577 0.106403 0.935727 C\n0.274659 0.170620 0.073998 O\n0.274653 0.671095 0.074126 O\n0.756937 0.532886 0.129653 O\n0.756961 0.032983 0.129613 O\n0.732593 0.322324 0.130723 O\n0.732593 0.822355 0.130612 O\n0.070391 0.542074 0.326853 O\n0.070612 0.042033 0.326851 O\n0.442244 0.551252 0.322250 O\n0.442389 0.051316 0.322374 O\n0.273503 0.433342 0.455754 O\n0.273619 0.933285 0.455774 O\n0.740499 0.295661 0.435849 O\n0.740727 0.795393 0.435865 O\n0.250775 0.705588 0.570019 O\n0.250749 0.205549 0.570107 O\n0.749126 0.572299 0.553208 O\n0.749141 0.072203 0.552940 O\n0.562355 0.458473 0.685945 O\n0.562577 0.958516 0.685830 O\n0.934135 0.451489 0.676038 O\n0.934454 0.951712 0.675873 O\n0.239411 0.674852 0.860639 O\n0.239644 0.174888 0.860741 O\n0.240263 0.462189 0.860364 O\n0.240467 0.961988 0.859990 O\n0.743704 0.823108 0.913993 O\n0.743720 0.322954 0.914024 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Na",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.79429746474467,
"density_atomic": 0.07866543646882411,
"volume": 635.6031599699506,
"volume_molar": 7.65538339367968,
"formula_full": "Na10 Mn4 P4 C4 O28",
"formula_reduced": "Na5Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D5E14",
"energy": -363.34686136,
"energy_per_atom": -7.2669372272,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -337.43886136,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0076177,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.478000Z",
"spacegroup": 1
}
]
}