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{
"id": "mp-1204444",
"created_at": "2022-09-04T14:41:23.888385Z",
"structure_string": "Ba40 Cr24 F144\n1.0\n0.000000 -0.000000 -15.647337\n-10.477047 10.477047 -7.823668\n10.477047 10.477047 -7.823668\nBa Cr F\n40 24 144\ndirect\n0.018407 0.244167 0.726615 Ba\n0.489190 0.255833 0.773385 Ba\n0.245023 0.273385 0.744167 Ba\n0.762575 0.226615 0.755833 Ba\n0.981593 0.755833 0.273385 Ba\n0.510810 0.744167 0.226615 Ba\n0.754977 0.726615 0.255833 Ba\n0.237425 0.773385 0.244167 Ba\n0.490820 0.546263 0.677242 Ba\n0.214325 0.953737 0.822758 Ba\n0.668063 0.322758 0.046263 Ba\n0.537083 0.177242 0.453737 Ba\n0.509180 0.453737 0.322758 Ba\n0.785675 0.046263 0.177242 Ba\n0.331937 0.677242 0.953737 Ba\n0.462917 0.822758 0.546263 Ba\n0.008084 0.531721 0.691532 Ba\n0.731337 0.968279 0.808468 Ba\n0.199616 0.308468 0.031721 Ba\n0.039805 0.191532 0.468279 Ba\n0.991916 0.468279 0.308468 Ba\n0.268663 0.031721 0.191532 Ba\n0.800384 0.691532 0.968279 Ba\n0.960195 0.808468 0.531721 Ba\n0.725290 0.322550 0.471343 Ba\n0.019183 0.177450 0.028657 Ba\n0.696633 0.528657 0.822550 Ba\n0.547841 0.971343 0.677450 Ba\n0.274710 0.677450 0.528657 Ba\n0.980817 0.822550 0.971343 Ba\n0.303367 0.471343 0.177450 Ba\n0.452159 0.028657 0.322550 Ba\n0.214050 0.337176 0.469432 Ba\n0.520658 0.162824 0.030568 Ba\n0.183482 0.530568 0.837176 Ba\n0.051226 0.969432 0.662824 Ba\n0.785950 0.662824 0.530568 Ba\n0.479342 0.837176 0.969432 Ba\n0.816518 0.469432 0.162824 Ba\n0.948774 0.030568 0.337176 Ba\n0.780435 0.250000 0.250000 Cr\n0.530435 0.750000 0.750000 Cr\n0.219565 0.750000 0.750000 Cr\n0.469565 0.250000 0.250000 Cr\n0.006742 0.250000 0.250000 Cr\n0.756742 0.750000 0.750000 Cr\n0.993258 0.750000 0.750000 Cr\n0.243258 0.250000 0.250000 Cr\n0.405704 0.387272 0.575171 Cr\n0.868146 0.112728 0.924829 Cr\n0.480875 0.424829 0.887272 Cr\n0.292975 0.075171 0.612728 Cr\n0.594296 0.612728 0.424829 Cr\n0.131854 0.887272 0.075171 Cr\n0.519125 0.575171 0.112728 Cr\n0.707025 0.924829 0.387272 Cr\n0.853503 0.417978 0.602175 Cr\n0.373657 0.082022 0.897825 Cr\n0.955679 0.397825 0.917978 Cr\n0.771481 0.102175 0.582022 Cr\n0.146497 0.582022 0.397825 Cr\n0.626343 0.917978 0.102175 Cr\n0.044321 0.602175 0.082022 Cr\n0.228519 0.897825 0.417978 Cr\n0.118824 0.353121 0.657591 F\n0.629535 0.146879 0.842409 F\n0.276414 0.342409 0.853121 F\n0.971945 0.157591 0.646879 F\n0.881176 0.646879 0.342409 F\n0.370465 0.853121 0.157591 F\n0.723586 0.657591 0.146879 F\n0.028055 0.842409 0.353121 F\n0.687124 0.328864 0.187919 F\n0.703907 0.171136 0.312081 F\n0.375043 0.812081 0.828864 F\n0.515988 0.687919 0.671136 F\n0.312876 0.671136 0.812081 F\n0.296093 0.828864 0.687919 F\n0.624957 0.187919 0.171136 F\n0.484012 0.312081 0.328864 F\n0.706564 0.394049 0.317121 F\n0.917734 0.105951 0.182879 F\n0.523685 0.682879 0.894049 F\n0.600612 0.817121 0.605951 F\n0.293436 0.605951 0.682879 F\n0.082266 0.894049 0.817121 F\n0.476315 0.317121 0.105951 F\n0.399388 0.182879 0.394049 F\n0.856567 0.208777 0.332452 F\n0.897796 0.291223 0.167548 F\n0.689019 0.667548 0.708777 F\n0.565344 0.832452 0.791223 F\n0.143433 0.791223 0.667548 F\n0.102204 0.708777 0.832452 F\n0.310981 0.332452 0.291223 F\n0.434656 0.167548 0.208777 F\n0.930105 0.317885 0.367412 F\n0.115402 0.182115 0.132588 F\n0.797517 0.632588 0.817885 F\n0.747990 0.867412 0.682115 F\n0.069895 0.682115 0.632588 F\n0.884598 0.817885 0.867412 F\n0.202483 0.367412 0.182115 F\n0.252010 0.132588 0.317885 F\n0.006264 0.369637 0.188594 F\n0.064495 0.130363 0.311406 F\n0.694859 0.811406 0.869637 F\n0.875901 0.688594 0.630363 F\n0.993736 0.630363 0.811406 F\n0.935505 0.869637 0.688594 F\n0.305141 0.188594 0.130363 F\n0.124099 0.311406 0.369637 F\n0.375062 0.499247 0.508000 F\n0.882309 0.000753 0.992000 F\n0.383062 0.492000 0.999247 F\n0.374309 0.008000 0.500753 F\n0.624938 0.500753 0.492000 F\n0.117691 0.999247 0.008000 F\n0.616938 0.508000 0.000753 F\n0.625691 0.992000 0.499247 F\n0.442682 0.267307 0.633079 F\n0.843068 0.232693 0.866921 F\n0.575761 0.366921 0.767307 F\n0.209988 0.133079 0.732693 F\n0.557318 0.732693 0.366921 F\n0.156932 0.767307 0.133079 F\n0.424239 0.633079 0.232693 F\n0.790012 0.866921 0.267307 F\n0.267233 0.434004 0.679170 F\n0.880407 0.065996 0.820830 F\n0.446403 0.320830 0.934004 F\n0.201238 0.179170 0.565996 F\n0.732767 0.565996 0.320830 F\n0.119593 0.934004 0.179170 F\n0.553597 0.679170 0.065996 F\n0.798762 0.820830 0.434004 F\n0.542484 0.337032 0.469067 F\n0.848583 0.162968 0.030933 F\n0.511551 0.530933 0.837032 F\n0.379516 0.969067 0.662968 F\n0.457516 0.662968 0.530933 F\n0.151417 0.837032 0.969067 F\n0.488449 0.469067 0.162968 F\n0.620484 0.030933 0.337032 F\n0.345516 0.340477 0.527104 F\n0.713097 0.159523 0.972896 F\n0.372620 0.472896 0.840477 F\n0.185993 0.027104 0.659523 F\n0.654484 0.659523 0.472896 F\n0.286903 0.840477 0.027104 F\n0.627380 0.527104 0.159523 F\n0.814007 0.972896 0.340477 F\n0.481009 0.407212 0.629139 F\n0.017361 0.092788 0.870861 F\n0.610148 0.370861 0.907212 F\n0.388221 0.129139 0.592788 F\n0.518991 0.592788 0.370861 F\n0.982639 0.907212 0.129139 F\n0.389852 0.629139 0.092788 F\n0.611779 0.870861 0.407212 F\n0.878782 0.480515 0.486553 F\n0.345850 0.019485 0.013447 F\n0.865335 0.513447 0.980515 F\n0.859297 0.986553 0.519485 F\n0.121218 0.519485 0.513447 F\n0.654150 0.980515 0.986553 F\n0.134665 0.486553 0.019485 F\n0.140704 0.013447 0.480515 F\n0.825340 0.362563 0.723287 F\n0.411189 0.137437 0.776713 F\n0.048626 0.276714 0.862563 F\n0.687902 0.223286 0.637437 F\n0.174660 0.637437 0.276714 F\n0.588811 0.862563 0.223286 F\n0.951374 0.723287 0.137437 F\n0.312098 0.776713 0.362563 F\n0.704256 0.500558 0.649833 F\n0.354647 0.999442 0.850167 F\n0.854089 0.350167 0.000558 F\n0.704814 0.149833 0.499442 F\n0.295744 0.499442 0.350167 F\n0.645353 0.000558 0.149833 F\n0.145911 0.649833 0.999442 F\n0.295186 0.850167 0.500558 F\n0.004612 0.331600 0.563133 F\n0.399345 0.168400 0.936867 F\n0.067745 0.436867 0.831600 F\n0.836212 0.063133 0.668400 F\n0.995388 0.668400 0.436867 F\n0.600655 0.831600 0.063133 F\n0.932255 0.563133 0.168400 F\n0.163788 0.936867 0.331600 F\n0.827878 0.328790 0.568784 F\n0.225452 0.171210 0.931216 F\n0.896662 0.431216 0.828790 F\n0.656668 0.068784 0.671210 F\n0.172122 0.671210 0.431216 F\n0.774548 0.828790 0.068784 F\n0.103338 0.568784 0.171210 F\n0.343332 0.931216 0.328790 F\n0.880503 0.501691 0.642613 F\n0.524806 0.998309 0.857387 F\n0.023115 0.357387 0.001691 F\n0.882194 0.142613 0.498309 F\n0.119497 0.498309 0.357387 F\n0.475194 0.001691 0.142613 F\n0.976885 0.642613 0.998309 F\n0.117806 0.857387 0.501691 F\n",
"nsites": 208,
"nelements": 3,
"elements": [
"Ba",
"Cr",
"F"
],
"chemical_system": "Ba-Cr-F",
"density": 4.581003265354258,
"density_atomic": 0.060550135426642095,
"volume": 3435.1698560938294,
"volume_molar": 9.945709811493261,
"formula_full": "Ba40 Cr24 F144",
"formula_reduced": "Ba5Cr3F18",
"formula_anonymous": "A3B5C18",
"energy": -1351.90093061,
"energy_per_atom": -6.499523704855769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1237.39693061,
"band_gap": 1.4566,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 80.0000227,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.562000Z",
"spacegroup": 88
},
{
"id": "mp-24493",
"created_at": "2022-09-04T14:45:39.516633Z",
"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 P\n0.742114 0.345678 0.482604 P\n0.153827 0.543003 0.173462 H\n0.846173 0.043003 0.326538 H\n0.846173 0.456997 0.826538 H\n0.153827 0.956997 0.673462 H\n0.425216 0.292047 0.691122 H\n0.574784 0.792047 0.808878 H\n0.574784 0.707953 0.308878 H\n0.425216 0.207953 0.191122 H\n0.746913 0.779413 0.825743 H\n0.253087 0.279413 0.674257 H\n0.253087 0.220587 0.174257 H\n0.746913 0.720587 0.325743 H\n0.458315 0.302332 0.028260 H\n0.541685 0.802332 0.471740 H\n0.541685 0.697668 0.971740 H\n0.458315 0.197668 0.528260 H\n0.941386 0.119338 0.846351 H\n0.058614 0.619338 0.653649 H\n0.058614 0.880662 0.153649 H\n0.941386 0.380662 0.346351 H\n0.435358 0.237967 0.626022 H\n0.564642 0.737967 0.873978 H\n0.564642 0.762033 0.373978 H\n0.435358 0.262033 0.126022 H\n0.707019 0.525971 0.897626 H\n0.292981 0.025971 0.602374 H\n0.292981 0.474029 0.102374 H\n0.707019 0.974029 0.397626 H\n0.906172 0.555069 0.023704 H\n0.093828 0.055069 0.476296 H\n0.093828 0.444931 0.976296 H\n0.906172 0.944931 0.523704 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,
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"energy_uncorrected": -1171.8468933,
"band_gap": 4.0147,
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{
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{
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"updated_at": "2021-11-28T01:35:31.462000Z",
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{
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"formula_full": "Cs12 V12 P48 O144",
"formula_reduced": "CsV(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -1661.98153858,
"energy_per_atom": -7.6943589749074075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1542.65353858,
"band_gap": 0.0170000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9999984,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.846000Z",
"spacegroup": 205
}
]
}