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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_uncorrected&page=36",
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"results": [
{
"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,
"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
},
{
"id": "mp-740758",
"created_at": "2022-09-04T14:48:01.619959Z",
"structure_string": "H8 Os16 Pt4 C60 O60\n1.0\n8.975831 0.000000 0.000000\n0.000000 13.465683 0.000000\n0.000000 0.311284 20.511188\nH Os Pt C O\n8 16 4 60 60\ndirect\n0.664183 0.149937 0.187328 H\n0.164183 0.850063 0.312672 H\n0.335817 0.850063 0.812672 H\n0.835817 0.149937 0.687328 H\n0.737076 0.330859 0.198775 H\n0.237076 0.669141 0.301225 H\n0.262924 0.669141 0.801225 H\n0.762924 0.330859 0.698775 H\n0.498939 0.157220 0.132765 Os\n0.998939 0.842780 0.367235 Os\n0.501061 0.842780 0.867235 Os\n0.001061 0.157220 0.632765 Os\n0.600487 0.365297 0.133985 Os\n0.100487 0.634703 0.366015 Os\n0.399513 0.634703 0.866015 Os\n0.899513 0.365297 0.633985 Os\n0.655517 0.238759 0.253022 Os\n0.155517 0.761241 0.246978 Os\n0.344483 0.761241 0.746978 Os\n0.844483 0.238759 0.753022 Os\n0.736090 0.220337 0.041890 Os\n0.236090 0.779663 0.458110 Os\n0.263910 0.779663 0.958110 Os\n0.763910 0.220337 0.541890 Os\n0.372205 0.299090 0.218836 Pt\n0.872205 0.700910 0.281164 Pt\n0.627795 0.700910 0.781164 Pt\n0.127795 0.299090 0.718836 Pt\n0.306284 0.302127 0.307301 C\n0.806284 0.697873 0.192699 C\n0.693716 0.697873 0.692699 C\n0.193716 0.302127 0.807301 C\n0.197387 0.337048 0.170845 C\n0.697387 0.662952 0.329155 C\n0.802613 0.662952 0.829155 C\n0.302613 0.337048 0.670845 C\n0.358749 0.094785 0.191199 C\n0.858749 0.905215 0.308801 C\n0.641251 0.905215 0.808801 C\n0.141251 0.094785 0.691199 C\n0.353805 0.177200 0.065814 C\n0.853805 0.822800 0.434186 C\n0.646195 0.822800 0.934186 C\n0.146195 0.177200 0.565814 C\n0.559536 0.032385 0.100116 C\n0.059536 0.967615 0.399884 C\n0.440464 0.967615 0.899884 C\n0.940464 0.032385 0.600116 C\n0.538545 0.467195 0.192043 C\n0.038545 0.532805 0.307957 C\n0.461455 0.532805 0.807957 C\n0.961455 0.467195 0.692043 C\n0.461406 0.411817 0.070935 C\n0.961406 0.588183 0.429065 C\n0.538594 0.588183 0.929065 C\n0.038594 0.411817 0.570935 C\n0.764051 0.440048 0.099185 C\n0.264051 0.559952 0.400815 C\n0.235949 0.559952 0.900815 C\n0.735949 0.440048 0.599185 C\n0.853975 0.192845 0.271759 C\n0.353975 0.807155 0.228241 C\n0.146025 0.807155 0.728241 C\n0.646025 0.192845 0.771759 C\n0.671982 0.341523 0.315656 C\n0.171982 0.658477 0.184344 C\n0.328018 0.658477 0.684344 C\n0.828018 0.341523 0.815656 C\n0.563598 0.148862 0.313781 C\n0.063598 0.851138 0.186219 C\n0.436402 0.851138 0.686219 C\n0.936402 0.148862 0.813781 C\n0.872892 0.171637 0.108566 C\n0.372892 0.828363 0.391434 C\n0.127108 0.828363 0.891434 C\n0.627108 0.171637 0.608566 C\n0.589568 0.270698 0.979392 C\n0.089568 0.729302 0.520608 C\n0.410432 0.729302 0.020608 C\n0.910432 0.270698 0.479392 C\n0.893684 0.295727 0.002323 C\n0.393684 0.704273 0.497677 C\n0.106316 0.704273 0.997677 C\n0.606316 0.295727 0.502323 C\n0.766942 0.104023 0.992049 C\n0.266942 0.895977 0.507951 C\n0.233058 0.895977 0.007951 C\n0.733058 0.104023 0.492049 C\n0.262834 0.301065 0.360421 O\n0.762834 0.698935 0.139579 O\n0.737166 0.698935 0.639579 O\n0.237166 0.301065 0.860421 O\n0.091228 0.358598 0.142107 O\n0.591228 0.641402 0.357893 O\n0.908772 0.641402 0.857893 O\n0.408772 0.358598 0.642107 O\n0.276566 0.045598 0.221604 O\n0.776566 0.954402 0.278396 O\n0.723434 0.954402 0.778396 O\n0.223434 0.045598 0.721604 O\n0.263399 0.192866 0.026181 O\n0.763399 0.807134 0.473819 O\n0.736601 0.807134 0.973819 O\n0.236601 0.192866 0.526181 O\n0.590545 0.953136 0.082165 O\n0.090545 0.046864 0.417835 O\n0.409455 0.046864 0.917835 O\n0.909455 0.953136 0.582165 O\n0.514059 0.537004 0.223447 O\n0.014059 0.462996 0.276553 O\n0.485941 0.462996 0.776553 O\n0.985941 0.537004 0.723447 O\n0.369031 0.442571 0.036304 O\n0.869031 0.557429 0.463696 O\n0.630969 0.557429 0.963696 O\n0.130969 0.442571 0.536304 O\n0.862010 0.490734 0.082538 O\n0.362010 0.509266 0.417462 O\n0.137990 0.509266 0.917462 O\n0.637990 0.490734 0.582538 O\n0.970666 0.164942 0.288804 O\n0.470666 0.835058 0.211196 O\n0.029334 0.835058 0.711196 O\n0.529334 0.164942 0.788804 O\n0.688346 0.406141 0.351653 O\n0.188346 0.593859 0.148347 O\n0.311654 0.593859 0.648347 O\n0.811654 0.406141 0.851653 O\n0.503379 0.097875 0.351372 O\n0.003379 0.902125 0.148628 O\n0.496621 0.902125 0.648628 O\n0.996621 0.097875 0.851372 O\n0.963423 0.139788 0.143162 O\n0.463423 0.860212 0.356838 O\n0.036577 0.860212 0.856838 O\n0.536577 0.139788 0.643162 O\n0.511224 0.300032 0.938613 O\n0.011224 0.699968 0.561387 O\n0.488776 0.699968 0.061387 O\n0.988776 0.300032 0.438613 O\n0.993180 0.337619 0.978326 O\n0.493180 0.662381 0.521674 O\n0.006820 0.662381 0.021674 O\n0.506820 0.337619 0.478326 O\n0.788119 0.034230 0.960474 O\n0.288119 0.965770 0.539526 O\n0.211881 0.965770 0.039526 O\n0.711881 0.034230 0.460474 O\n",
"nsites": 148,
"nelements": 5,
"elements": [
"H",
"Os",
"Pt",
"C",
"O"
],
"chemical_system": "C-H-O-Os-Pt",
"density": 3.6924825112159487,
"density_atomic": 0.059699108642817245,
"volume": 2479.0989909998725,
"volume_molar": 10.087488568767032,
"formula_full": "H8 Os16 Pt4 C60 O60",
"formula_reduced": "H2Os4Pt(CO)15",
"formula_anonymous": "AB2C4D15E15",
"energy": -1212.31836716,
"energy_per_atom": -8.191340318648649,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1171.09836716,
"band_gap": 1.8919,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.009017,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.469000Z",
"spacegroup": 14
},
{
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"elements": [
"In",
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"C",
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],
"chemical_system": "C-H-In-O",
"density": 2.190845858587529,
"density_atomic": 0.0978976358421806,
"volume": 2042.9502539000755,
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"formula_full": "In8 H80 C24 O88",
"formula_reduced": "InH10C3O11",
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"energy": -1230.39178965,
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"updated_at": "2021-11-28T01:35:50.753000Z",
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},
{
"id": "mp-24430",
"created_at": "2022-09-04T14:43:35.419148Z",
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Cl\n0.314716 0.314716 0.555852 Cl\n0.555852 0.314716 0.314716 Cl\n0.314716 0.555852 0.314716 Cl\n0.944148 0.185284 0.185284 Cl\n0.185284 0.944148 0.185284 Cl\n0.185284 0.185284 0.944148 Cl\n0.314716 0.314716 0.314716 Cl\n0.814716 0.814716 0.814716 Cl\n0.685284 0.685284 0.444148 Cl\n0.444148 0.685284 0.685284 Cl\n0.685284 0.444148 0.685284 Cl\n0.055852 0.814716 0.814716 Cl\n0.814716 0.055852 0.814716 Cl\n0.814716 0.814716 0.055852 Cl\n0.685284 0.685284 0.685284 Cl\n0.750000 0.085146 0.414854 Cl\n0.414854 0.085146 0.250000 Cl\n0.250000 0.750000 0.414854 Cl\n0.414854 0.250000 0.750000 Cl\n0.085146 0.750000 0.250000 Cl\n0.085146 0.250000 0.414854 Cl\n0.250000 0.085146 0.750000 Cl\n0.414854 0.750000 0.085146 Cl\n0.085146 0.414854 0.750000 Cl\n0.750000 0.414854 0.250000 Cl\n0.750000 0.250000 0.085146 Cl\n0.250000 0.414854 0.085146 Cl\n0.250000 0.914854 0.585146 Cl\n0.585146 0.914854 0.750000 Cl\n0.750000 0.250000 0.585146 Cl\n0.585146 0.750000 0.250000 Cl\n0.914854 0.250000 0.750000 Cl\n0.914854 0.750000 0.585146 Cl\n0.750000 0.914854 0.250000 Cl\n0.585146 0.250000 0.914854 Cl\n0.914854 0.585146 0.250000 Cl\n0.250000 0.585146 0.750000 Cl\n0.250000 0.750000 0.914854 Cl\n0.750000 0.585146 0.914854 Cl\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.250000 0.250000 0.250000 Cd\n0.250000 0.250000 0.750000 Cd\n0.750000 0.250000 0.250000 Cd\n0.250000 0.750000 0.250000 Cd\n0.750000 0.750000 0.750000 Cd\n0.750000 0.750000 0.250000 Cd\n0.250000 0.750000 0.750000 Cd\n0.750000 0.250000 0.750000 Cd\n",
"nsites": 248,
"nelements": 5,
"elements": [
"H",
"N",
"Cl",
"Co",
"Cd"
],
"chemical_system": "Cd-Cl-Co-H-N",
"density": 2.048423802207481,
"density_atomic": 0.0848312577813171,
"volume": 2923.4507006757894,
"volume_molar": 7.09896436467348,
"formula_full": "Cd8 Co8 H144 N48 Cl40",
"formula_reduced": "CdCoH18N6Cl5",
"formula_anonymous": "ABC5D6E18",
"energy": -1210.87830207,
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"band_gap": 2.4999,
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"updated_at": "2021-11-28T01:36:19.215000Z",
"spacegroup": 228
},
{
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{
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{
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"created_at": "2022-09-04T14:45:27.946948Z",
"structure_string": "La28 Sm4 Ti4 V28 O80\n1.0\n-0.015217 -0.016179 11.041116\n11.469771 -0.018714 -0.015321\n-5.751947 16.190655 -5.534796\nLa Sm Ti V O\n28 4 4 28 80\ndirect\n0.312026 0.065545 0.119041 La\n0.314126 0.052058 0.614980 La\n0.311181 0.564299 0.618888 La\n0.809149 0.059176 0.625489 La\n0.800656 0.560929 0.115283 La\n0.815925 0.559769 0.620627 La\n0.199587 0.440946 0.386887 La\n0.186244 0.434379 0.877096 La\n0.191469 0.940748 0.379371 La\n0.192484 0.939144 0.875967 La\n0.693687 0.436907 0.385537 La\n0.704993 0.946571 0.388334 La\n0.693040 0.934473 0.879113 La\n0.064561 0.305578 0.114571 La\n0.052897 0.308863 0.623302 La\n0.063857 0.810469 0.623226 La\n0.553293 0.308736 0.117832 La\n0.567006 0.306381 0.614158 La\n0.560345 0.807795 0.115229 La\n0.566213 0.802586 0.620697 La\n0.448752 0.197088 0.379893 La\n0.453263 0.199626 0.886471 La\n0.445987 0.696401 0.387661 La\n0.430753 0.688009 0.879554 La\n0.945183 0.195510 0.380693 La\n0.930572 0.186444 0.874899 La\n0.948640 0.697878 0.389388 La\n0.946791 0.682008 0.876120 La\n0.310119 0.560415 0.106198 Sm\n0.816235 0.066359 0.116382 Sm\n0.696782 0.441399 0.886442 Sm\n0.057152 0.798879 0.111905 Sm\n0.003847 0.996877 0.000238 Ti\n0.003094 0.499370 0.000526 Ti\n0.505557 0.000934 0.000332 Ti\n0.754169 0.752128 0.000591 Ti\n0.006188 0.001448 0.501760 V\n0.005537 0.498037 0.499109 V\n0.502366 0.998270 0.496420 V\n0.506154 0.500043 0.998971 V\n0.503985 0.500394 0.499913 V\n0.252094 0.248464 0.997394 V\n0.252985 0.247656 0.500269 V\n0.253844 0.753446 0.003097 V\n0.254823 0.749737 0.498678 V\n0.759706 0.249346 0.002870 V\n0.754064 0.249312 0.499758 V\n0.754302 0.750385 0.499590 V\n0.123062 0.115323 0.248600 V\n0.104316 0.125464 0.750025 V\n0.098885 0.617656 0.247494 V\n0.115495 0.625665 0.750292 V\n0.624263 0.120721 0.246790 V\n0.625609 0.122052 0.749676 V\n0.601006 0.611912 0.252535 V\n0.621292 0.625085 0.753785 V\n0.355485 0.387904 0.249196 V\n0.372149 0.388502 0.745277 V\n0.366466 0.893534 0.250367 V\n0.371002 0.880163 0.752000 V\n0.850925 0.384470 0.248026 V\n0.862830 0.359937 0.752432 V\n0.872853 0.883927 0.249595 V\n0.867745 0.860819 0.753164 V\n0.118731 0.110506 0.471317 O\n0.112318 0.105004 0.975275 O\n0.119903 0.613090 0.472276 O\n0.114390 0.614912 0.983212 O\n0.615599 0.116799 0.472186 O\n0.617927 0.107449 0.976017 O\n0.616874 0.616396 0.472567 O\n0.622161 0.620095 0.978345 O\n0.133458 0.388436 0.014145 O\n0.144205 0.381120 0.532138 O\n0.137997 0.892642 0.033082 O\n0.137420 0.876452 0.518886 O\n0.643226 0.385081 0.033012 O\n0.641993 0.383081 0.522002 O\n0.641576 0.887596 0.017193 O\n0.640834 0.881730 0.524958 O\n0.360470 0.112038 0.466038 O\n0.376406 0.113621 0.985909 O\n0.366728 0.617255 0.476849 O\n0.357263 0.604557 0.967165 O\n0.870444 0.121092 0.478475 O\n0.867659 0.102640 0.975508 O\n0.863989 0.614430 0.472242 O\n0.871847 0.618461 0.989273 O\n0.391695 0.393235 0.030487 O\n0.386330 0.382804 0.522345 O\n0.394175 0.892502 0.023686 O\n0.391175 0.882332 0.523750 O\n0.894066 0.397779 0.027980 O\n0.888917 0.386483 0.526883 O\n0.892347 0.888414 0.027533 O\n0.890324 0.888133 0.528966 O\n0.054930 0.101243 0.121825 O\n0.091884 0.107117 0.631110 O\n0.085906 0.602773 0.126246 O\n0.067295 0.607430 0.626321 O\n0.580445 0.094118 0.120703 O\n0.565671 0.105708 0.626122 O\n0.569958 0.611292 0.132012 O\n0.568007 0.601587 0.628565 O\n0.439610 0.398839 0.370667 O\n0.470949 0.394361 0.867242 O\n0.445482 0.890422 0.365277 O\n0.436485 0.901359 0.879008 O\n0.948518 0.393576 0.368561 O\n0.927902 0.411592 0.882041 O\n0.930273 0.896556 0.369818 O\n0.939505 0.893037 0.881894 O\n0.303079 0.274066 0.125932 O\n0.336453 0.266361 0.630660 O\n0.336643 0.770238 0.131094 O\n0.316956 0.774555 0.626088 O\n0.844948 0.271129 0.132289 O\n0.807938 0.266907 0.624887 O\n0.812862 0.779162 0.122750 O\n0.814183 0.766852 0.625219 O\n0.174924 0.227052 0.369899 O\n0.221293 0.227770 0.870205 O\n0.200287 0.728070 0.368593 O\n0.179110 0.733755 0.875716 O\n0.693629 0.225605 0.372973 O\n0.696717 0.235044 0.875041 O\n0.694299 0.729955 0.369151 O\n0.704924 0.723938 0.880727 O\n0.442834 0.056224 0.247045 O\n0.440584 0.065291 0.752427 O\n0.408114 0.571524 0.241282 O\n0.440877 0.561186 0.752899 O\n0.934413 0.055353 0.241781 O\n0.944411 0.033078 0.756023 O\n0.915738 0.565537 0.250161 O\n0.943377 0.533196 0.749836 O\n0.166590 0.442312 0.250192 O\n0.199387 0.453780 0.753139 O\n0.178489 0.932702 0.236071 O\n0.195129 0.956550 0.750127 O\n0.673405 0.446817 0.251535 O\n0.676895 0.438479 0.756223 O\n0.682862 0.934665 0.250110 O\n0.696315 0.951321 0.752807 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"Ti",
"V",
"O"
],
"chemical_system": "La-O-Sm-Ti-V",
"density": 5.9903008238088775,
"density_atomic": 0.07030744756772576,
"volume": 2048.14717333164,
"volume_molar": 8.565437899305037,
"formula_full": "La28 Sm4 Ti4 V28 O80",
"formula_reduced": "La7SmTiV7O20",
"formula_anonymous": "ABC7D7E20",
"energy": -1266.15322825,
"energy_per_atom": -8.79273075173611,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1163.59322825,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 87.4151881,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.443000Z",
"spacegroup": 1
},
{
"id": "mp-1205023",
"created_at": "2022-09-04T14:47:41.987723Z",
"structure_string": "Sr32 Mn16 Bi32 O104\n1.0\n0.000000 -5.532395 0.000000\n-22.224361 0.000000 0.000000\n0.000000 0.000000 -23.774908\nSr Mn Bi O\n32 16 32 104\ndirect\n0.754255 0.383276 0.681102 Sr\n0.254255 0.616724 0.318898 Sr\n0.254255 0.116724 0.181102 Sr\n0.754255 0.883276 0.818898 Sr\n0.247640 0.262656 0.667281 Sr\n0.747640 0.737344 0.332719 Sr\n0.747640 0.237344 0.167281 Sr\n0.247640 0.762656 0.832719 Sr\n0.747042 0.130926 0.648966 Sr\n0.247042 0.869074 0.351034 Sr\n0.247042 0.369074 0.148966 Sr\n0.747042 0.630926 0.851034 Sr\n0.244824 0.990156 0.646839 Sr\n0.744824 0.009844 0.353161 Sr\n0.744824 0.509844 0.146839 Sr\n0.244824 0.490156 0.853161 Sr\n0.749404 0.861505 0.666621 Sr\n0.249404 0.138495 0.333379 Sr\n0.249404 0.638495 0.166621 Sr\n0.749404 0.361505 0.833379 Sr\n0.253416 0.739042 0.680704 Sr\n0.753416 0.260958 0.319296 Sr\n0.753416 0.760958 0.180704 Sr\n0.253416 0.239042 0.819296 Sr\n0.751603 0.619296 0.691470 Sr\n0.251603 0.380704 0.308530 Sr\n0.251603 0.880704 0.191470 Sr\n0.751603 0.119296 0.808530 Sr\n0.251882 0.502139 0.691989 Sr\n0.751882 0.497861 0.308011 Sr\n0.751882 0.997861 0.191989 Sr\n0.251882 0.002139 0.808011 Sr\n0.251269 0.373513 0.761822 Mn\n0.751269 0.626487 0.238178 Mn\n0.751269 0.126487 0.261822 Mn\n0.251269 0.873513 0.738178 Mn\n0.749621 0.248973 0.741579 Mn\n0.249621 0.751027 0.258421 Mn\n0.249621 0.251027 0.241579 Mn\n0.749621 0.748973 0.758421 Mn\n0.248517 0.124834 0.724778 Mn\n0.748517 0.875166 0.275222 Mn\n0.748517 0.375166 0.224778 Mn\n0.248517 0.624834 0.775222 Mn\n0.748208 0.997178 0.723387 Mn\n0.248208 0.002822 0.276613 Mn\n0.248208 0.502822 0.223387 Mn\n0.748208 0.497178 0.776613 Mn\n0.276551 0.391527 0.566280 Bi\n0.776551 0.608473 0.433720 Bi\n0.776551 0.108473 0.066280 Bi\n0.276551 0.891527 0.933720 Bi\n0.728384 0.272325 0.557473 Bi\n0.228384 0.727675 0.442527 Bi\n0.228384 0.227675 0.057473 Bi\n0.728384 0.772325 0.942527 Bi\n0.259893 0.128705 0.553898 Bi\n0.759893 0.871295 0.446102 Bi\n0.759893 0.371295 0.053898 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0.646760 O\n0.263520 0.733270 0.353240 O\n0.263520 0.233270 0.146760 O\n0.763520 0.766730 0.853240 O\n0.231991 0.156702 0.638634 O\n0.731991 0.843298 0.361366 O\n0.731991 0.343298 0.138634 O\n0.231991 0.656702 0.861366 O\n0.733013 0.967991 0.638221 O\n0.233013 0.032009 0.361779 O\n0.233013 0.532009 0.138221 O\n0.733013 0.467991 0.861779 O\n0.264410 0.857703 0.649423 O\n0.764410 0.142297 0.350577 O\n0.764410 0.642297 0.149423 O\n0.264410 0.357703 0.850577 O\n0.727502 0.734454 0.656571 O\n0.227502 0.265546 0.343429 O\n0.227502 0.765546 0.156571 O\n0.727502 0.234454 0.843429 O\n0.271109 0.618159 0.662722 O\n0.771109 0.381841 0.337278 O\n0.771109 0.881841 0.162722 O\n0.271109 0.118159 0.837278 O\n0.771617 0.502460 0.661674 O\n0.271617 0.497540 0.338326 O\n0.271617 0.997540 0.161674 O\n0.771617 0.002460 0.838326 O\n0.008656 0.437794 0.762562 O\n0.508656 0.562206 0.237438 O\n0.508656 0.062206 0.262562 O\n0.008656 0.937794 0.737438 O\n0.507379 0.433809 0.758383 O\n0.007379 0.566191 0.241617 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"elements": [
"Sr",
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"Bi",
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],
"chemical_system": "Bi-Mn-O-Sr",
"density": 6.836023373341331,
"density_atomic": 0.06294431547547476,
"volume": 2923.218699100678,
"volume_molar": 9.567410042526287,
"formula_full": "Sr32 Mn16 Bi32 O104",
"formula_reduced": "Sr4Mn2Bi4O13",
"formula_anonymous": "A2B4C4D13",
"energy": -1261.51405968,
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"updated_at": "2021-11-28T01:38:21.379000Z",
"spacegroup": 33
}
]
}