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"structure_string": "Na12 Mn4 P12 H96 O88\n1.0\n14.818344 0.000000 0.000000\n0.000000 9.321580 0.000000\n-14.807462 0.000000 15.247329\nNa Mn P H O\n12 4 12 96 88\ndirect\n0.431682 0.462640 0.290389 Na\n0.568318 0.962640 0.209611 Na\n0.568318 0.537360 0.709611 Na\n0.431682 0.037360 0.790389 Na\n0.684492 0.197077 0.797430 Na\n0.315508 0.697077 0.702570 Na\n0.315508 0.802923 0.202570 Na\n0.684492 0.302923 0.297430 Na\n0.191402 0.260937 0.436865 Na\n0.808598 0.760937 0.063135 Na\n0.808598 0.739063 0.563135 Na\n0.191402 0.239063 0.936865 Na\n0.930909 0.041583 0.182698 Mn\n0.069091 0.541583 0.317302 Mn\n0.069091 0.958417 0.817302 Mn\n0.930909 0.458417 0.682698 Mn\n0.696584 0.278671 0.088861 P\n0.303416 0.778671 0.411139 P\n0.303416 0.721329 0.911139 P\n0.696584 0.221329 0.588861 P\n0.003776 0.269306 0.097090 P\n0.996224 0.769306 0.402910 P\n0.996224 0.730694 0.902910 P\n0.003776 0.230694 0.597090 P\n0.742114 0.154322 0.982604 P\n0.257886 0.654322 0.517396 P\n0.257886 0.845678 0.017396 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H\n0.129608 0.300649 0.270064 H\n0.870392 0.800649 0.229936 H\n0.870392 0.699351 0.729936 H\n0.129608 0.199351 0.770064 H\n0.366579 0.436167 0.981545 H\n0.633421 0.936167 0.518455 H\n0.633421 0.563833 0.018455 H\n0.366579 0.063833 0.481545 H\n0.635698 0.858352 0.738039 H\n0.364302 0.358352 0.761961 H\n0.364302 0.141648 0.261961 H\n0.635698 0.641648 0.238039 H\n0.126863 0.184017 0.538262 H\n0.873137 0.684017 0.961738 H\n0.873137 0.815983 0.461738 H\n0.126863 0.315983 0.038262 H\n0.916409 0.197215 0.767348 H\n0.083591 0.697215 0.732652 H\n0.083591 0.802785 0.232652 H\n0.916409 0.302785 0.267348 H\n0.843923 0.501828 0.148858 H\n0.156077 0.001828 0.351142 H\n0.156077 0.498172 0.851142 H\n0.843923 0.998172 0.648858 H\n0.260787 0.386239 0.344720 H\n0.739213 0.886239 0.155280 H\n0.739213 0.613761 0.655280 H\n0.260787 0.113761 0.844720 H\n0.952154 0.496700 0.147291 H\n0.047846 0.996700 0.352709 H\n0.047846 0.503300 0.852709 H\n0.952154 0.003300 0.647291 H\n0.658378 0.020269 0.663587 H\n0.341622 0.520269 0.836413 H\n0.341622 0.979731 0.336413 H\n0.658378 0.479731 0.163587 H\n0.949008 0.127225 0.953366 H\n0.050992 0.627225 0.546634 H\n0.050992 0.872775 0.046634 H\n0.949008 0.372775 0.453366 H\n0.624166 0.113613 0.364893 H\n0.375834 0.613613 0.135107 H\n0.375834 0.886387 0.635107 H\n0.624166 0.386387 0.864893 H\n0.219597 0.627535 0.259026 H\n0.780403 0.127535 0.240974 H\n0.780403 0.372465 0.740974 H\n0.219597 0.872465 0.759026 H\n0.100567 0.022800 0.095890 H\n0.899433 0.522800 0.404110 H\n0.899433 0.977200 0.904110 H\n0.100567 0.477200 0.595890 H\n0.468548 0.378003 0.445511 H\n0.531452 0.878003 0.054489 H\n0.531452 0.621997 0.554489 H\n0.468548 0.121997 0.945511 H\n0.414450 0.535108 0.412801 H\n0.585550 0.035108 0.087199 H\n0.585550 0.464892 0.587199 H\n0.414450 0.964892 0.912801 H\n0.530381 0.042070 0.635050 H\n0.469619 0.542070 0.864950 H\n0.469619 0.957930 0.364950 H\n0.530381 0.457930 0.135050 H\n0.811745 0.197724 0.171567 O\n0.188255 0.697724 0.328433 O\n0.188255 0.802276 0.828433 O\n0.811745 0.302276 0.671567 O\n0.785233 0.019754 0.036982 O\n0.214767 0.519754 0.463018 O\n0.214767 0.980246 0.963018 O\n0.785233 0.480246 0.536982 O\n0.841815 0.630273 0.983700 O\n0.158185 0.130273 0.516300 O\n0.158185 0.369727 0.016300 O\n0.841815 0.869727 0.483700 O\n0.010437 0.432961 0.104686 O\n0.989563 0.932961 0.395314 O\n0.989563 0.567039 0.895314 O\n0.010437 0.067039 0.604686 O\n0.176931 0.361801 0.323263 O\n0.823069 0.861801 0.176737 O\n0.823069 0.638199 0.676737 O\n0.176931 0.138199 0.823263 O\n0.702982 0.439857 0.105884 O\n0.297018 0.939857 0.394116 O\n0.297018 0.560143 0.894116 O\n0.702982 0.060143 0.605884 O\n0.227591 0.604767 0.217860 O\n0.772409 0.104767 0.282140 O\n0.772409 0.395233 0.782140 O\n0.227591 0.895233 0.717860 O\n0.924244 0.547426 0.172893 O\n0.075756 0.047426 0.327107 O\n0.075756 0.452574 0.827107 O\n0.924244 0.952574 0.672893 O\n0.892017 0.083366 0.894748 O\n0.107983 0.583366 0.605252 O\n0.107983 0.916634 0.105252 O\n0.892017 0.416634 0.394748 O\n0.027708 0.196717 0.172321 O\n0.972292 0.696717 0.327679 O\n0.972292 0.803283 0.827679 O\n0.027708 0.303283 0.672321 O\n0.394967 0.356297 0.023000 O\n0.605033 0.856297 0.477000 O\n0.605033 0.643703 0.977000 O\n0.394967 0.143703 0.523000 O\n0.978653 0.140157 0.821907 O\n0.021347 0.640157 0.678093 O\n0.021347 0.859843 0.178093 O\n0.978653 0.359843 0.321907 O\n0.572688 0.207014 0.047372 O\n0.427312 0.707014 0.452628 O\n0.427312 0.792986 0.952628 O\n0.572688 0.292986 0.547372 O\n0.704979 0.274826 0.016106 O\n0.295021 0.774826 0.483894 O\n0.295021 0.725174 0.983894 O\n0.704979 0.225174 0.516106 O\n0.639469 0.148328 0.884508 O\n0.360531 0.648328 0.615492 O\n0.360531 0.851672 0.115492 O\n0.639469 0.351672 0.384508 O\n0.082260 0.206366 0.080794 O\n0.917740 0.706366 0.419206 O\n0.917740 0.793634 0.919206 O\n0.082260 0.293634 0.580794 O\n0.859162 0.231341 0.004787 O\n0.140838 0.731341 0.495213 O\n0.140838 0.768659 0.995213 O\n0.859162 0.268659 0.504787 O\n0.406299 0.436281 0.391478 O\n0.593701 0.936281 0.108522 O\n0.593701 0.563719 0.608522 O\n0.406299 0.063719 0.891478 O\n0.618834 0.016773 0.686780 O\n0.381166 0.516773 0.813220 O\n0.381166 0.983227 0.313220 O\n0.618834 0.483227 0.186780 O\n0.629998 0.476812 0.844744 O\n0.370002 0.976812 0.655256 O\n0.370002 0.523188 0.155256 O\n0.629998 0.023188 0.344744 O\n0.477850 0.298032 0.677885 O\n0.522150 0.798032 0.822115 O\n0.522150 0.701968 0.322115 O\n0.477850 0.201968 0.177885 O\n0.654640 0.775262 0.775299 O\n0.345360 0.275262 0.724701 O\n0.345360 0.224738 0.224701 O\n0.654640 0.724738 0.275299 O\n",
"nsites": 212,
"nelements": 5,
"elements": [
"Na",
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-Mn-Na-O-P",
"density": 1.8701877176335302,
"density_atomic": 0.10065906358184828,
"volume": 2106.119334476202,
"volume_molar": 5.982710891308117,
"formula_full": "Na12 Mn4 P12 H96 O88",
"formula_reduced": "Na3MnP3(H12O11)2",
"formula_anonymous": "AB3C3D22E24",
"energy": -1238.9748932999998,
"energy_per_atom": -5.84422119481132,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1171.8468933,
"band_gap": 4.0147,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.2959077,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.495000Z",
"spacegroup": 14
}
]
}