HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=elements&page=12168",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=elements&page=12166",
"results": [
{
"id": "mp-1195161",
"created_at": "2022-09-04T14:47:03.525866Z",
"structure_string": "U4 H72 C16 Se8 N8 O44\n1.0\n7.629486 0.000000 0.000000\n0.000000 12.424223 0.000000\n0.000000 0.000000 17.467790\nU H C Se N O\n4 72 16 8 8 44\ndirect\n0.887646 0.150363 0.256651 U\n0.612354 0.849637 0.756651 U\n0.387646 0.349637 0.743349 U\n0.112354 0.650363 0.243349 U\n0.505498 0.086174 0.230146 H\n0.994502 0.913826 0.730146 H\n0.005498 0.413826 0.769854 H\n0.494502 0.586174 0.269854 H\n0.504438 0.212799 0.228821 H\n0.995562 0.787201 0.728821 H\n0.004438 0.287201 0.771179 H\n0.495562 0.712799 0.271179 H\n0.727090 0.052364 0.046984 H\n0.772910 0.947636 0.546984 H\n0.227090 0.447636 0.953016 H\n0.272910 0.552364 0.453016 H\n0.579387 0.961275 0.999409 H\n0.920613 0.038725 0.499409 H\n0.079387 0.538725 0.000591 H\n0.420613 0.461275 0.500591 H\n0.808585 0.947487 0.985852 H\n0.691415 0.052513 0.485852 H\n0.308585 0.552513 0.014148 H\n0.191415 0.447487 0.514148 H\n0.687575 0.733350 0.125235 H\n0.812425 0.266650 0.625235 H\n0.187575 0.766650 0.874765 H\n0.312425 0.233350 0.374765 H\n0.738114 0.756027 0.025668 H\n0.761886 0.243973 0.525668 H\n0.238114 0.743973 0.974332 H\n0.261886 0.256027 0.474332 H\n0.523883 0.785194 0.061405 H\n0.976117 0.214806 0.561405 H\n0.023883 0.714806 0.938595 H\n0.476117 0.285194 0.438595 H\n0.156744 0.867376 0.392473 H\n0.343256 0.132624 0.892473 H\n0.656744 0.632624 0.607527 H\n0.843256 0.367376 0.107527 H\n0.376305 0.851210 0.379669 H\n0.123695 0.148790 0.879669 H\n0.876305 0.648790 0.620331 H\n0.623695 0.351210 0.120331 H\n0.220488 0.033109 0.465031 H\n0.279512 0.966891 0.965031 H\n0.720488 0.466891 0.534969 H\n0.779512 0.533109 0.034969 H\n0.278021 0.035819 0.365109 H\n0.221979 0.964181 0.865109 H\n0.778021 0.464181 0.634891 H\n0.721979 0.535819 0.134891 H\n0.443405 0.015661 0.437139 H\n0.056595 0.984339 0.937139 H\n0.943405 0.484339 0.562861 H\n0.556595 0.515661 0.062861 H\n0.183598 0.855367 0.528020 H\n0.316402 0.144633 0.028020 H\n0.683598 0.644633 0.471980 H\n0.816402 0.355367 0.971980 H\n0.416379 0.849042 0.519593 H\n0.083621 0.150958 0.019593 H\n0.916379 0.650958 0.480407 H\n0.583621 0.349042 0.980407 H\n0.284376 0.740800 0.483995 H\n0.215624 0.259200 0.983995 H\n0.784376 0.759200 0.516005 H\n0.715624 0.240800 0.016005 H\n0.847303 0.897792 0.114463 H\n0.652697 0.102208 0.614463 H\n0.347303 0.602208 0.885537 H\n0.152697 0.397792 0.385537 H\n0.635097 0.925179 0.136421 H\n0.864903 0.074821 0.636421 H\n0.135097 0.574821 0.863579 H\n0.364903 0.425179 0.363579 H\n0.707016 0.969971 0.026974 C\n0.792984 0.030029 0.526974 C\n0.207016 0.530029 0.973026 C\n0.292984 0.469971 0.473026 C\n0.663843 0.784416 0.075331 C\n0.836157 0.215584 0.575331 C\n0.163843 0.715584 0.924669 C\n0.336157 0.284416 0.424669 C\n0.307219 0.000348 0.420970 C\n0.192781 0.999652 0.920970 C\n0.807219 0.499652 0.579030 C\n0.692781 0.500348 0.079030 C\n0.292235 0.827860 0.492039 C\n0.207765 0.172140 0.992039 C\n0.792235 0.672140 0.507961 C\n0.707765 0.327860 0.007961 C\n0.786827 0.857260 0.313753 Se\n0.713173 0.142740 0.813753 Se\n0.286827 0.642740 0.686247 Se\n0.213173 0.357260 0.186247 Se\n0.211994 0.940085 0.185257 Se\n0.288006 0.059915 0.685257 Se\n0.711994 0.559915 0.814743 Se\n0.788006 0.440085 0.314743 Se\n0.280533 0.882041 0.416185 N\n0.219467 0.117959 0.916185 N\n0.780533 0.617959 0.583815 N\n0.719467 0.382041 0.083815 N\n0.718113 0.896268 0.093887 N\n0.781887 0.103732 0.593887 N\n0.218113 0.603732 0.906113 N\n0.281887 0.396268 0.406113 N\n0.862197 0.152078 0.153158 O\n0.637803 0.847922 0.653158 O\n0.362197 0.347922 0.846842 O\n0.137803 0.652078 0.346842 O\n0.913446 0.150297 0.359620 O\n0.586554 0.849703 0.859620 O\n0.413446 0.349703 0.640380 O\n0.086554 0.650297 0.140380 O\n0.762351 0.972529 0.262962 O\n0.737649 0.027471 0.762962 O\n0.262351 0.527471 0.737038 O\n0.237649 0.472529 0.237038 O\n0.589439 0.811647 0.338409 O\n0.910561 0.188353 0.838409 O\n0.089439 0.688353 0.661591 O\n0.410561 0.311647 0.161591 O\n0.869424 0.768126 0.249533 O\n0.630576 0.231874 0.749533 O\n0.369424 0.731874 0.750467 O\n0.130576 0.268126 0.250467 O\n0.917204 0.873966 0.388356 O\n0.582796 0.126034 0.888356 O\n0.417204 0.626034 0.611644 O\n0.082796 0.373966 0.111644 O\n0.127076 0.032559 0.246390 O\n0.372924 0.967441 0.746390 O\n0.627076 0.467441 0.753610 O\n0.872924 0.532559 0.253610 O\n0.083662 0.919649 0.110341 O\n0.416338 0.080351 0.610341 O\n0.583662 0.580351 0.889659 O\n0.916338 0.419649 0.389659 O\n0.233759 0.827391 0.239148 O\n0.266241 0.172609 0.739148 O\n0.733759 0.672609 0.760852 O\n0.766241 0.327391 0.260852 O\n0.410346 0.983890 0.160960 O\n0.089654 0.016110 0.660960 O\n0.910346 0.516110 0.839040 O\n0.589654 0.483890 0.339040 O\n0.555354 0.150074 0.256193 O\n0.944646 0.849926 0.756193 O\n0.055354 0.349926 0.743807 O\n0.444646 0.650074 0.243807 O\n",
"nsites": 152,
"nelements": 6,
"elements": [
"U",
"H",
"C",
"Se",
"N",
"O"
],
"chemical_system": "C-H-N-O-Se-U",
"density": 2.6722251885934925,
"density_atomic": 0.09179966735895319,
"volume": 1655.7794202636128,
"volume_molar": 6.560089958117548,
"formula_full": "U4 H72 C16 Se8 N8 O44",
"formula_reduced": "UH18C4Se2N2O11",
"formula_anonymous": "AB2C2D4E11F18",
"energy": -895.34784201,
"energy_per_atom": -5.890446329013158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -862.23184201,
"band_gap": 2.3095,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.128439,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:49.217000Z",
"spacegroup": 19
},
{
"id": "mp-1208798",
"created_at": "2022-09-04T14:41:08.424989Z",
"structure_string": "U2 H20 C2 Se4 N8 O16\n1.0\n7.152433 0.000000 0.000000\n-2.235248 -9.307454 0.000000\n-3.260812 0.513783 -9.144332\nU H C Se N O\n2 20 2 4 8 16\ndirect\n0.236234 0.470705 0.808413 U\n0.763766 0.529295 0.191587 U\n0.203896 0.763708 0.094226 H\n0.796104 0.236292 0.905774 H\n0.044358 0.903550 0.239522 H\n0.955642 0.096450 0.760478 H\n0.243155 0.847896 0.731370 H\n0.756845 0.152104 0.268630 H\n0.355256 0.931445 0.115673 H\n0.644744 0.068555 0.884327 H\n0.402255 0.810630 0.251812 H\n0.597745 0.189370 0.748188 H\n0.261567 0.989042 0.383065 H\n0.738433 0.010958 0.616935 H\n0.237764 0.991459 0.839033 H\n0.762236 0.008541 0.160967 H\n0.733457 0.804025 0.493088 H\n0.266543 0.195975 0.506912 H\n0.041695 0.256656 0.467249 H\n0.958305 0.743344 0.532751 H\n0.553316 0.209696 0.907416 H\n0.446684 0.790304 0.092584 H\n0.978469 0.915438 0.663076 C\n0.021531 0.084562 0.336924 C\n0.740589 0.770760 0.928062 Se\n0.259411 0.229240 0.071938 Se\n0.310892 0.636720 0.483421 Se\n0.689108 0.363280 0.516579 Se\n0.116768 0.186800 0.444867 N\n0.883232 0.813200 0.555133 N\n0.174336 0.926438 0.744699 N\n0.825664 0.073562 0.255301 N\n0.353410 0.823397 0.139156 N\n0.646590 0.176603 0.860844 N\n0.123175 0.992901 0.309463 N\n0.876825 0.007099 0.690537 N\n0.074010 0.248859 0.907227 O\n0.925990 0.751141 0.092773 O\n0.288142 0.660078 0.655718 O\n0.711858 0.339922 0.344282 O\n0.115093 0.578130 0.887637 O\n0.884907 0.421870 0.112363 O\n0.361009 0.369328 0.724574 O\n0.638991 0.630672 0.275426 O\n0.055374 0.626337 0.376392 O\n0.944626 0.373663 0.623608 O\n0.648700 0.906227 0.968882 O\n0.351300 0.093773 0.031118 O\n0.432920 0.801530 0.451090 O\n0.567080 0.198470 0.548910 O\n0.563870 0.617016 0.949962 O\n0.436130 0.382984 0.050038 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"U",
"H",
"C",
"Se",
"N",
"O"
],
"chemical_system": "C-H-N-O-Se-U",
"density": 3.284603215803658,
"density_atomic": 0.08542139537353578,
"volume": 608.7467872962188,
"volume_molar": 7.049920846722326,
"formula_full": "U2 H20 C2 Se4 N8 O16",
"formula_reduced": "UH10CSe2(NO2)4",
"formula_anonymous": "ABC2D4E8F10",
"energy": -332.67480857,
"energy_per_atom": -6.3975924724999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -318.79480857,
"band_gap": 2.0701,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023873,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.297000Z",
"spacegroup": 2
},
{
"id": "mp-1199440",
"created_at": "2022-09-04T14:47:22.271807Z",
"structure_string": "U4 H24 C4 Se6 N12 O32\n1.0\n9.881218 0.000000 0.000000\n0.000000 10.305087 0.000000\n0.000000 0.053142 10.313752\nU H C Se N O\n4 24 4 6 12 32\ndirect\n0.202642 0.298043 0.195463 U\n0.202642 0.701957 0.804537 U\n0.436902 0.808557 0.298379 U\n0.436902 0.191443 0.701621 U\n0.638236 0.112590 0.985949 H\n0.638236 0.887410 0.014051 H\n0.790049 0.198157 0.989801 H\n0.790049 0.801843 0.010199 H\n0.997161 0.084537 0.996444 H\n0.997161 0.915463 0.003556 H\n0.787422 0.619724 0.342381 H\n0.787422 0.380276 0.657619 H\n0.635276 0.569423 0.410475 H\n0.635276 0.430577 0.589525 H\n0.993408 0.549735 0.431543 H\n0.993408 0.450265 0.568457 H\n0.909637 0.123795 0.653594 H\n0.909637 0.876205 0.346406 H\n0.755062 0.071925 0.588566 H\n0.755062 0.928075 0.411434 H\n0.114325 0.948456 0.434303 H\n0.114325 0.051544 0.565697 H\n0.522323 0.439548 0.058326 H\n0.522323 0.560452 0.941674 H\n0.728909 0.366754 0.146975 H\n0.728909 0.633246 0.853025 H\n0.881291 0.429928 0.089920 H\n0.881291 0.570072 0.910080 H\n0.809057 0.000000 0.000000 C\n0.805893 0.500000 0.500000 C\n0.925193 0.000000 0.500000 C\n0.711544 0.500000 0.000000 C\n0.323160 0.500000 0.500000 Se\n0.521283 0.163732 0.344817 Se\n0.521283 0.836268 0.655183 Se\n0.114782 0.343679 0.837860 Se\n0.114782 0.656321 0.162140 Se\n0.326384 0.000000 0.000000 Se\n0.740836 0.111891 0.993388 N\n0.740836 0.888109 0.006612 N\n0.944035 0.000000 0.000000 N\n0.737869 0.561786 0.406260 N\n0.737869 0.438214 0.593740 N\n0.940741 0.500000 0.500000 N\n0.857670 0.067166 0.590064 N\n0.857670 0.932834 0.409936 N\n0.059899 0.000000 0.500000 N\n0.577456 0.500000 0.000000 N\n0.780292 0.415217 0.075312 N\n0.780292 0.584783 0.924688 N\n0.051117 0.231532 0.265368 O\n0.051117 0.768468 0.734632 O\n0.587602 0.733432 0.233308 O\n0.587602 0.266568 0.766692 O\n0.349203 0.366438 0.116485 O\n0.349203 0.633562 0.883515 O\n0.427452 0.894071 0.077426 O\n0.427452 0.105929 0.922574 O\n0.282116 0.328084 0.811144 O\n0.282116 0.671916 0.188856 O\n0.288268 0.885758 0.362914 O\n0.288268 0.114242 0.637086 O\n0.079672 0.281834 0.986160 O\n0.079672 0.718166 0.013840 O\n0.077691 0.496196 0.159329 O\n0.077691 0.503804 0.840671 O\n0.426431 0.607286 0.427920 O\n0.426431 0.392714 0.572080 O\n0.220828 0.430255 0.392087 O\n0.220828 0.569745 0.607913 O\n0.552806 0.013397 0.288405 O\n0.552806 0.986603 0.711595 O\n0.352828 0.190435 0.331654 O\n0.352828 0.809565 0.668346 O\n0.227872 0.078853 0.104714 O\n0.227872 0.921147 0.895286 O\n0.612484 0.272588 0.268978 O\n0.612484 0.727412 0.731022 O\n0.557983 0.161531 0.504705 O\n0.557983 0.838469 0.495295 O\n0.019093 0.274511 0.727095 O\n0.019093 0.725489 0.272905 O\n",
"nsites": 82,
"nelements": 6,
"elements": [
"U",
"H",
"C",
"Se",
"N",
"O"
],
"chemical_system": "C-H-N-O-Se-U",
"density": 3.443991585811653,
"density_atomic": 0.07807914061448562,
"volume": 1050.2164772134668,
"volume_molar": 7.712867627135158,
"formula_full": "U4 H24 C4 Se6 N12 O32",
"formula_reduced": "U2H12C2Se3(N3O8)2",
"formula_anonymous": "A2B2C3D6E12F16",
"energy": -551.30833692,
"energy_per_atom": -6.723272401463414,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -524.99233692,
"band_gap": 1.8317,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001045,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:06.708000Z",
"spacegroup": 3
},
{
"id": "mp-1195410",
"created_at": "2022-09-04T14:41:03.696653Z",
"structure_string": "U8 H72 C16 Se12 N8 O68\n1.0\n11.409376 0.000000 0.000000\n0.000000 11.451869 0.000000\n0.000000 0.000000 17.286588\nU H C Se N O\n8 72 16 12 8 68\ndirect\n0.678335 0.663271 0.458271 U\n0.821665 0.336729 0.958271 U\n0.178335 0.836729 0.541729 U\n0.321665 0.163271 0.041729 U\n0.606602 0.127497 0.509703 U\n0.893398 0.872503 0.009703 U\n0.106602 0.372503 0.490297 U\n0.393398 0.627497 0.990297 U\n0.421782 0.315172 0.454177 H\n0.078218 0.684828 0.954177 H\n0.921782 0.184828 0.545823 H\n0.578218 0.815172 0.045823 H\n0.547215 0.367464 0.440192 H\n0.952785 0.632536 0.940192 H\n0.047215 0.132536 0.559808 H\n0.452785 0.867464 0.059808 H\n0.699837 0.341997 0.154544 H\n0.800163 0.658003 0.654544 H\n0.199837 0.158003 0.845456 H\n0.300163 0.841997 0.345456 H\n0.749094 0.367033 0.244304 H\n0.750906 0.632967 0.744304 H\n0.249094 0.132967 0.755696 H\n0.250906 0.867033 0.255696 H\n0.595051 0.262912 0.281530 H\n0.904949 0.737088 0.781530 H\n0.095051 0.237088 0.718470 H\n0.404949 0.762912 0.218470 H\n0.517297 0.292401 0.193961 H\n0.982703 0.707599 0.693961 H\n0.017297 0.207599 0.806039 H\n0.482703 0.792401 0.306039 H\n0.521307 0.399537 0.269693 H\n0.978693 0.600463 0.769693 H\n0.021307 0.100463 0.730307 H\n0.478693 0.899537 0.230307 H\n0.648749 0.552964 0.248520 H\n0.851251 0.447036 0.748520 H\n0.148749 0.947036 0.751480 H\n0.351251 0.052964 0.251480 H\n0.603592 0.528838 0.149993 H\n0.896408 0.471162 0.649993 H\n0.103592 0.971162 0.850007 H\n0.396408 0.028838 0.350007 H\n0.755992 0.543430 0.172943 H\n0.744008 0.456570 0.672943 H\n0.255992 0.956570 0.827057 H\n0.244008 0.043430 0.327057 H\n0.455953 0.556695 0.786316 H\n0.044047 0.443305 0.286316 H\n0.955953 0.943305 0.213684 H\n0.544047 0.056695 0.713684 H\n0.462065 0.640481 0.707177 H\n0.037935 0.359519 0.207177 H\n0.962065 0.859519 0.292823 H\n0.537935 0.140481 0.792823 H\n0.256204 0.504097 0.763719 H\n0.243796 0.495903 0.263719 H\n0.756204 0.995903 0.236281 H\n0.743796 0.004097 0.736281 H\n0.260106 0.588645 0.675757 H\n0.239894 0.411355 0.175757 H\n0.760106 0.911355 0.324243 H\n0.739894 0.088645 0.824243 H\n0.275501 0.659519 0.767972 H\n0.224499 0.340481 0.267972 H\n0.775501 0.840481 0.232028 H\n0.724499 0.159519 0.732028 H\n0.482629 0.388646 0.722614 H\n0.017371 0.611354 0.222614 H\n0.982629 0.111354 0.277386 H\n0.517371 0.888646 0.777386 H\n0.536633 0.485140 0.648177 H\n0.963367 0.514860 0.148177 H\n0.036633 0.014860 0.351823 H\n0.463367 0.985140 0.851823 H\n0.388744 0.434556 0.646183 H\n0.111256 0.565444 0.146183 H\n0.888744 0.065444 0.353817 H\n0.611256 0.934556 0.853817 H\n0.570351 0.330722 0.239992 C\n0.929649 0.669278 0.739992 C\n0.070351 0.169278 0.760008 C\n0.429649 0.830722 0.260008 C\n0.671177 0.511269 0.193405 C\n0.828823 0.488731 0.693405 C\n0.171177 0.988731 0.806595 C\n0.328823 0.011269 0.306595 C\n0.294172 0.580308 0.734712 C\n0.205828 0.419692 0.234712 C\n0.794172 0.919692 0.265288 C\n0.705828 0.080308 0.765288 C\n0.461171 0.461017 0.683794 C\n0.038829 0.538983 0.183794 C\n0.961171 0.038983 0.316206 C\n0.538829 0.961017 0.816206 C\n0.505524 0.846442 0.597633 Se\n0.994476 0.153558 0.097633 Se\n0.005524 0.653558 0.402367 Se\n0.494476 0.346442 0.902367 Se\n0.854110 0.915443 0.542757 Se\n0.645890 0.084557 0.042757 Se\n0.354110 0.584557 0.457243 Se\n0.145890 0.415443 0.957243 Se\n0.797699 0.360061 0.409958 Se\n0.702301 0.639939 0.909958 Se\n0.297699 0.139939 0.590042 Se\n0.202301 0.860061 0.090042 Se\n0.679396 0.382827 0.206379 N\n0.820604 0.617173 0.706379 N\n0.179396 0.117173 0.793621 N\n0.320604 0.882827 0.293621 N\n0.423892 0.565126 0.730534 N\n0.076108 0.434874 0.230534 N\n0.923892 0.934874 0.269466 N\n0.576108 0.065126 0.769466 N\n0.728536 0.621031 0.553612 O\n0.771464 0.378969 0.053612 O\n0.228536 0.878969 0.446388 O\n0.271464 0.121031 0.946388 O\n0.629013 0.705619 0.363110 O\n0.870987 0.294381 0.863110 O\n0.129013 0.794381 0.636890 O\n0.370987 0.205619 0.136890 O\n0.541025 0.795615 0.509545 O\n0.958975 0.204385 0.009545 O\n0.041025 0.704385 0.490455 O\n0.458975 0.295615 0.990455 O\n0.544607 0.758760 0.668745 O\n0.955393 0.241240 0.168745 O\n0.044607 0.741240 0.331255 O\n0.455393 0.258760 0.831255 O\n0.361127 0.872086 0.602327 O\n0.138873 0.127914 0.102327 O\n0.861127 0.627914 0.397673 O\n0.638873 0.372086 0.897673 O\n0.571593 0.977966 0.607359 O\n0.928407 0.022034 0.107359 O\n0.071593 0.522034 0.392641 O\n0.428407 0.477966 0.892641 O\n0.835713 0.854687 0.627617 O\n0.664287 0.145313 0.127617 O\n0.335713 0.645313 0.372383 O\n0.164287 0.354687 0.872383 O\n0.792078 0.838925 0.469802 O\n0.707922 0.161075 0.969802 O\n0.292078 0.661075 0.530198 O\n0.207922 0.338925 0.030198 O\n0.995847 0.940497 0.520334 O\n0.504153 0.059503 0.020334 O\n0.495847 0.559503 0.479666 O\n0.004153 0.440497 0.979666 O\n0.794846 0.051671 0.539691 O\n0.705154 0.948329 0.039691 O\n0.294846 0.448329 0.460309 O\n0.205154 0.551671 0.960309 O\n0.625173 0.226386 0.590265 O\n0.874827 0.773614 0.090265 O\n0.125173 0.273614 0.409735 O\n0.374827 0.726386 0.909735 O\n0.586069 0.029999 0.429029 O\n0.913931 0.970001 0.929029 O\n0.086069 0.470001 0.570971 O\n0.413931 0.529999 0.070971 O\n0.502426 0.293467 0.441332 O\n0.997574 0.706533 0.941332 O\n0.002426 0.206533 0.558668 O\n0.497574 0.793467 0.058668 O\n0.739236 0.227988 0.428439 O\n0.760764 0.772012 0.928439 O\n0.239236 0.272012 0.571561 O\n0.260764 0.727988 0.071561 O\n0.899317 0.386112 0.478047 O\n0.600683 0.613888 0.978047 O\n0.399317 0.113888 0.521953 O\n0.100683 0.886112 0.021953 O\n0.686469 0.455904 0.419897 O\n0.813531 0.544096 0.919897 O\n0.186469 0.044096 0.580103 O\n0.313531 0.955904 0.080103 O\n0.851896 0.360719 0.321432 O\n0.648104 0.639281 0.821432 O\n0.351896 0.139281 0.678568 O\n0.148104 0.860719 0.178568 O\n",
"nsites": 184,
"nelements": 6,
"elements": [
"U",
"H",
"C",
"Se",
"N",
"O"
],
"chemical_system": "C-H-N-O-Se-U",
"density": 3.1734670800177556,
"density_atomic": 0.08146485288151457,
"volume": 2258.6427580936806,
"volume_molar": 7.392317725975421,
"formula_full": "U8 H72 C16 Se12 N8 O68",
"formula_reduced": "U2H18C4Se3N2O17",
"formula_anonymous": "A2B2C3D4E17F18",
"energy": -1148.54302705,
"energy_per_atom": -6.242081668750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1098.93902705,
"band_gap": 2.307,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2536608,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.655000Z",
"spacegroup": 19
},
{
"id": "mp-1203533",
"created_at": "2022-09-04T14:44:07.619438Z",
"structure_string": "U4 H24 C12 Se4 N8 O28\n1.0\n10.881354 0.000000 0.000000\n0.000000 9.141880 0.000000\n0.000000 8.973118 10.240887\nU H C Se N O\n4 24 12 4 8 28\ndirect\n0.703953 0.070870 0.311135 U\n0.796047 0.070870 0.811135 U\n0.296047 0.929130 0.688865 U\n0.203953 0.929130 0.188865 U\n0.514188 0.729137 0.027737 H\n0.985812 0.729137 0.527737 H\n0.485812 0.270863 0.972263 H\n0.014188 0.270863 0.472263 H\n0.360786 0.798047 0.023931 H\n0.139214 0.798047 0.523931 H\n0.639214 0.201953 0.976069 H\n0.860786 0.201953 0.476069 H\n0.675093 0.609871 0.491930 H\n0.824907 0.609871 0.991930 H\n0.324907 0.390129 0.508070 H\n0.175093 0.390129 0.008070 H\n0.641411 0.417683 0.497846 H\n0.858589 0.417683 0.997846 H\n0.358589 0.582317 0.502154 H\n0.141411 0.582317 0.002154 H\n0.653286 0.671576 0.173660 H\n0.846714 0.671576 0.673660 H\n0.346714 0.328424 0.826340 H\n0.153286 0.328424 0.326340 H\n0.582864 0.462939 0.316288 H\n0.917136 0.462939 0.816288 H\n0.417136 0.537061 0.683712 H\n0.082864 0.537061 0.183712 H\n0.621641 0.695811 0.317817 C\n0.878359 0.695811 0.817817 C\n0.378359 0.304189 0.682183 C\n0.121641 0.304189 0.182183 C\n0.584052 0.623048 0.248793 C\n0.915948 0.623048 0.748793 C\n0.415948 0.376952 0.751207 C\n0.084052 0.376952 0.251207 C\n0.459235 0.700224 0.183459 C\n0.040765 0.700224 0.683459 C\n0.540765 0.299776 0.816541 C\n0.959235 0.299776 0.316541 C\n0.881079 0.009170 0.102143 Se\n0.618921 0.009170 0.602143 Se\n0.118921 0.990830 0.897857 Se\n0.381079 0.990830 0.397857 Se\n0.443908 0.743995 0.070140 N\n0.056092 0.743995 0.570140 N\n0.556092 0.256005 0.929860 N\n0.943908 0.256005 0.429860 N\n0.645010 0.565038 0.444430 N\n0.854990 0.565038 0.944430 N\n0.354990 0.434962 0.555570 N\n0.145010 0.434962 0.055570 N\n0.796912 0.857640 0.437058 O\n0.703088 0.857640 0.937058 O\n0.203088 0.142360 0.562942 O\n0.296912 0.142360 0.062942 O\n0.606793 0.276465 0.188418 O\n0.893207 0.276465 0.688418 O\n0.393207 0.723535 0.811582 O\n0.106793 0.723535 0.311582 O\n0.816490 0.142862 0.948709 O\n0.683510 0.142862 0.448709 O\n0.183510 0.857138 0.051291 O\n0.316490 0.857138 0.551291 O\n0.031160 0.096223 0.064207 O\n0.468840 0.096223 0.564207 O\n0.968840 0.903777 0.935793 O\n0.531160 0.903777 0.435793 O\n0.820907 0.142215 0.139181 O\n0.679093 0.142215 0.639181 O\n0.179093 0.857785 0.860819 O\n0.320907 0.857785 0.360819 O\n0.632246 0.877575 0.251348 O\n0.867754 0.877575 0.751348 O\n0.367754 0.122425 0.748652 O\n0.132246 0.122425 0.248652 O\n0.373888 0.716369 0.239083 O\n0.126112 0.716369 0.739083 O\n0.626112 0.283631 0.760917 O\n0.873888 0.283631 0.260917 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"U",
"H",
"C",
"Se",
"N",
"O"
],
"chemical_system": "C-H-N-O-Se-U",
"density": 3.254028517325721,
"density_atomic": 0.0785297034326874,
"volume": 1018.7228080973574,
"volume_molar": 7.668615182230942,
"formula_full": "U4 H24 C12 Se4 N8 O28",
"formula_reduced": "UH6C3SeN2O7",
"formula_anonymous": "ABC2D3E6F7",
"energy": -564.06846107,
"energy_per_atom": -7.050855763375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -541.94446107,
"band_gap": 2.2132,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024164,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.751000Z",
"spacegroup": 14
},
{
"id": "mp-1100964",
"created_at": "2022-09-04T14:47:36.666748Z",
"structure_string": "U2 P2 H20 C8 N4 O16\n1.0\n6.714690 -0.450057 -2.390796\n-1.131081 8.453978 -1.803801\n1.445332 -0.115142 12.044135\nU P H C N O\n2 2 20 8 4 16\ndirect\n0.156405 0.336156 0.306666 U\n0.844181 0.665453 0.693109 U\n0.304198 0.624740 0.591978 P\n0.696149 0.376428 0.407974 P\n0.988342 0.228396 0.679277 H\n0.136441 0.129312 0.592859 H\n0.195323 0.337427 0.658892 H\n0.198003 0.207431 0.857725 H\n0.454068 0.126773 0.960481 H\n0.297715 0.738443 0.524948 H\n0.327792 0.873028 0.278089 H\n0.660800 0.074540 0.889558 H\n0.449151 0.007334 0.626422 H\n0.493205 0.220850 0.646526 H\n0.505145 0.777054 0.352476 H\n0.550104 0.990800 0.373595 H\n0.338717 0.924635 0.110503 H\n0.671434 0.125862 0.721399 H\n0.701543 0.262388 0.474723 H\n0.801353 0.791476 0.142137 H\n0.546378 0.874189 0.039841 H\n0.805260 0.663257 0.342316 H\n0.863238 0.871662 0.407042 H\n0.011744 0.771907 0.321191 H\n0.137287 0.221755 0.671937 C\n0.520008 0.111502 0.886782 C\n0.252014 0.193579 0.779181 C\n0.515710 0.123650 0.688526 C\n0.483327 0.874870 0.311054 C\n0.747619 0.805567 0.220831 C\n0.479885 0.888310 0.113366 C\n0.862724 0.778483 0.328429 C\n0.028454 0.196949 0.044751 N\n0.425382 0.144867 0.788538 N\n0.574097 0.854275 0.211237 N\n0.971124 0.802413 0.955033 N\n0.093829 0.775949 0.893323 O\n0.150573 0.649562 0.661692 O\n0.023308 0.853006 0.063525 O\n0.171435 0.530136 0.274605 O\n0.139149 0.137783 0.331591 O\n0.254866 0.458338 0.502880 O\n0.209086 0.226436 0.100354 O\n0.510873 0.655993 0.671167 O\n0.489715 0.346094 0.328568 O\n0.790673 0.774089 0.899137 O\n0.745878 0.542778 0.497098 O\n0.862326 0.864140 0.668272 O\n0.828416 0.471563 0.724953 O\n0.975806 0.144734 0.936343 O\n0.850111 0.351273 0.338518 O\n0.906035 0.223967 0.106585 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"U",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-U",
"density": 2.2719103220090897,
"density_atomic": 0.07362889932557984,
"volume": 706.2444295148438,
"volume_molar": 8.179044933662091,
"formula_full": "U2 P2 H20 C8 N4 O16",
"formula_reduced": "UPH10C4(NO4)2",
"formula_anonymous": "ABC2D4E8F10",
"energy": -342.9455708,
"energy_per_atom": -6.595107130769231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -330.5095708,
"band_gap": 1.4765,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9964948,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.995000Z",
"spacegroup": 2
},
{
"id": "mp-1198886",
"created_at": "2022-09-04T14:39:22.960612Z",
"structure_string": "U4 P8 H60 C20 N4 O52\n1.0\n18.153529 0.000000 0.000000\n0.000000 9.207632 0.000000\n0.000000 6.944922 11.077111\nU P H C N O\n4 8 60 20 4 52\ndirect\n0.081114 0.265380 0.735813 U\n0.418886 0.265380 0.235813 U\n0.918886 0.734620 0.264187 U\n0.581114 0.734620 0.764187 U\n0.203883 0.869960 0.844618 P\n0.296117 0.869960 0.344618 P\n0.796117 0.130040 0.155382 P\n0.703883 0.130040 0.655382 P\n0.051108 0.356144 0.421428 P\n0.448892 0.356144 0.921428 P\n0.948892 0.643856 0.578572 P\n0.551108 0.643856 0.078572 P\n0.210476 0.715636 0.648863 H\n0.289524 0.715636 0.148863 H\n0.789524 0.284364 0.351137 H\n0.710476 0.284364 0.851137 H\n0.163122 0.908581 0.613401 H\n0.336878 0.908581 0.113401 H\n0.836878 0.091419 0.386599 H\n0.663122 0.091419 0.886599 H\n0.262116 0.896227 0.626717 H\n0.237884 0.896227 0.126717 H\n0.737884 0.103773 0.373283 H\n0.762116 0.103773 0.873283 H\n0.395104 0.889130 0.878767 H\n0.104896 0.889130 0.378767 H\n0.604896 0.110870 0.121233 H\n0.895104 0.110870 0.621233 H\n0.340457 0.700503 0.971698 H\n0.159543 0.700503 0.471698 H\n0.659543 0.299497 0.028302 H\n0.840457 0.299497 0.528302 H\n0.355686 0.776973 0.814705 H\n0.144314 0.776973 0.314705 H\n0.644314 0.223027 0.185295 H\n0.855686 0.223027 0.685295 H\n0.110659 0.592681 0.114519 H\n0.389341 0.592681 0.614519 H\n0.889341 0.407319 0.885481 H\n0.610659 0.407319 0.385481 H\n0.072098 0.785823 0.990337 H\n0.427902 0.785823 0.490337 H\n0.927902 0.214177 0.009663 H\n0.572098 0.214177 0.509663 H\n0.092359 0.607375 0.973690 H\n0.407641 0.607375 0.473690 H\n0.907641 0.392625 0.026310 H\n0.592359 0.392625 0.526310 H\n0.237618 0.423381 0.331726 H\n0.262382 0.423381 0.831726 H\n0.762382 0.576619 0.668274 H\n0.737618 0.576619 0.168274 H\n0.206877 0.306256 0.485998 H\n0.293123 0.306256 0.985998 H\n0.793123 0.693744 0.514002 H\n0.706877 0.693744 0.014002 H\n0.191601 0.223282 0.389780 H\n0.308399 0.223282 0.889780 H\n0.808399 0.776718 0.610220 H\n0.691601 0.776718 0.110220 H\n0.006776 0.078954 0.321341 H\n0.493224 0.078954 0.821341 H\n0.993224 0.921046 0.678659 H\n0.506776 0.921046 0.178659 H\n0.963183 0.282806 0.265369 H\n0.536817 0.282806 0.765369 H\n0.036817 0.717194 0.734631 H\n0.463183 0.717194 0.234631 H\n0.058772 0.272417 0.234064 H\n0.441228 0.272417 0.734064 H\n0.941228 0.727583 0.765936 H\n0.558772 0.727583 0.265936 H\n0.210299 0.824838 0.660490 C\n0.289701 0.824838 0.160490 C\n0.789701 0.175162 0.339510 C\n0.710299 0.175162 0.839510 C\n0.347871 0.814238 0.880814 C\n0.152129 0.814238 0.380814 C\n0.652129 0.185762 0.119186 C\n0.847871 0.185762 0.619186 C\n0.109116 0.677641 0.016313 C\n0.390884 0.677641 0.516313 C\n0.890884 0.322359 0.983687 C\n0.609116 0.322359 0.483687 C\n0.194774 0.339229 0.393775 C\n0.305226 0.339229 0.893775 C\n0.805226 0.660771 0.606225 C\n0.694774 0.660771 0.106225 C\n0.014469 0.209639 0.300750 C\n0.485531 0.209639 0.800750 C\n0.985531 0.790361 0.699250 C\n0.514469 0.790361 0.199250 C\n0.111152 0.235542 0.968738 N\n0.388848 0.235542 0.468738 N\n0.888848 0.764458 0.031262 N\n0.611152 0.764458 0.531262 N\n0.161162 0.403003 0.673323 O\n0.338838 0.403003 0.173323 O\n0.838838 0.596997 0.326677 O\n0.661162 0.596997 0.826677 O\n0.002481 0.126965 0.804560 O\n0.497519 0.126965 0.304560 O\n0.997519 0.873035 0.195440 O\n0.502481 0.873035 0.695440 O\n0.154205 0.022489 0.778311 O\n0.345795 0.022489 0.278311 O\n0.845795 0.977511 0.221689 O\n0.654205 0.977511 0.721689 O\n0.203172 0.752444 0.789966 O\n0.296828 0.752444 0.289966 O\n0.796828 0.247556 0.210034 O\n0.703172 0.247556 0.710034 O\n0.284606 0.929426 0.846693 O\n0.215394 0.929426 0.346693 O\n0.715394 0.070574 0.153307 O\n0.784606 0.070574 0.653307 O\n0.184361 0.741124 0.980985 O\n0.315639 0.741124 0.480985 O\n0.815639 0.258876 0.019015 O\n0.684361 0.258876 0.519015 O\n0.058955 0.285098 0.555364 O\n0.441045 0.285098 0.055364 O\n0.941045 0.714902 0.444636 O\n0.558955 0.714902 0.944636 O\n0.993796 0.494468 0.354839 O\n0.506204 0.494468 0.854839 O\n0.006204 0.505532 0.645161 O\n0.493796 0.505532 0.145161 O\n0.126486 0.436472 0.351147 O\n0.373514 0.436472 0.851147 O\n0.873514 0.563528 0.648853 O\n0.626486 0.563528 0.148853 O\n0.033566 0.192423 0.414557 O\n0.466434 0.192423 0.914557 O\n0.966434 0.807577 0.585443 O\n0.533566 0.807577 0.085443 O\n0.068585 0.352427 0.886818 O\n0.431415 0.352427 0.386818 O\n0.931415 0.647573 0.113182 O\n0.568585 0.647573 0.613182 O\n0.139363 0.132511 0.940615 O\n0.360637 0.132511 0.440615 O\n0.860637 0.867489 0.059385 O\n0.639363 0.867489 0.559385 O\n0.123997 0.224390 0.064574 O\n0.376003 0.224390 0.564574 O\n0.876003 0.775610 0.935426 O\n0.623997 0.775610 0.435426 O\n",
"nsites": 148,
"nelements": 6,
"elements": [
"U",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-U",
"density": 2.1421777212067434,
"density_atomic": 0.07993301433017161,
"volume": 1851.5503417482873,
"volume_molar": 7.5339843123204675,
"formula_full": "U4 P8 H60 C20 N4 O52",
"formula_reduced": "UP2H15C5NO13",
"formula_anonymous": "ABC2D5E13F15",
"energy": -946.12181988,
"energy_per_atom": -6.392714999189189,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -910.39781988,
"band_gap": 2.5868,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0175705,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.812000Z",
"spacegroup": 14
},
{
"id": "mp-1200002",
"created_at": "2022-09-04T14:39:25.523477Z",
"structure_string": "U4 P8 H32 C8 N4 O32\n1.0\n8.862883 0.000000 0.000000\n0.000000 12.028528 0.000000\n-7.851477 0.000000 10.172759\nU P H C N O\n4 8 32 8 4 32\ndirect\n0.063554 0.363702 0.727196 U\n0.063554 0.136298 0.227196 U\n0.936446 0.636298 0.272804 U\n0.936446 0.863702 0.772804 U\n0.947348 0.633571 0.580006 P\n0.947348 0.866429 0.080006 P\n0.052652 0.366429 0.419994 P\n0.052652 0.133571 0.919994 P\n0.173159 0.605128 0.950312 P\n0.173159 0.894872 0.450312 P\n0.826841 0.394872 0.049688 P\n0.826841 0.105128 0.549688 P\n0.600147 0.487830 0.698496 H\n0.600147 0.012170 0.198496 H\n0.399853 0.512170 0.301504 H\n0.399853 0.987830 0.801504 H\n0.536244 0.617197 0.623159 H\n0.536244 0.882803 0.123159 H\n0.463756 0.382803 0.376841 H\n0.463756 0.117197 0.876841 H\n0.364862 0.549859 0.634713 H\n0.364862 0.950141 0.134713 H\n0.635138 0.450141 0.365287 H\n0.635138 0.049859 0.865287 H\n0.470231 0.759391 0.768451 H\n0.470231 0.740609 0.268451 H\n0.529769 0.240609 0.231549 H\n0.529769 0.259391 0.731549 H\n0.611589 0.711163 0.937406 H\n0.611589 0.788837 0.437406 H\n0.388411 0.288837 0.062594 H\n0.388411 0.211163 0.562594 H\n0.378816 0.648074 0.799792 H\n0.378816 0.851926 0.299792 H\n0.621184 0.351926 0.200208 H\n0.621184 0.148074 0.700208 H\n0.772583 0.590988 0.543587 H\n0.772583 0.909012 0.043587 H\n0.227417 0.409012 0.456413 H\n0.227417 0.090988 0.956413 H\n0.317703 0.646222 0.945454 H\n0.317703 0.853778 0.445454 H\n0.682297 0.353778 0.054546 H\n0.682297 0.146222 0.554546 H\n0.518268 0.562624 0.685916 C\n0.518268 0.937376 0.185916 C\n0.481732 0.437376 0.314084 C\n0.481732 0.062624 0.814084 C\n0.519108 0.683635 0.834703 C\n0.519108 0.816365 0.334703 C\n0.480892 0.316365 0.165297 C\n0.480892 0.183635 0.665297 C\n0.616061 0.619778 0.804095 N\n0.616061 0.880222 0.304095 N\n0.383939 0.380222 0.195905 N\n0.383939 0.119778 0.695905 N\n0.023548 0.246936 0.855662 O\n0.023548 0.253064 0.355662 O\n0.976452 0.753064 0.144338 O\n0.976452 0.746936 0.644338 O\n0.103302 0.549873 0.678289 O\n0.103302 0.950127 0.178289 O\n0.896698 0.450127 0.321711 O\n0.896698 0.049873 0.821711 O\n0.000197 0.182535 0.638519 O\n0.000197 0.317465 0.138519 O\n0.999803 0.817465 0.361481 O\n0.999803 0.682535 0.861481 O\n0.123399 0.486831 0.892615 O\n0.123399 0.013169 0.392615 O\n0.876601 0.513169 0.107385 O\n0.876601 0.986831 0.607385 O\n0.317196 0.332209 0.832242 O\n0.317196 0.167791 0.332242 O\n0.682804 0.667791 0.167758 O\n0.682804 0.832209 0.667758 O\n0.808815 0.392386 0.622566 O\n0.808815 0.107614 0.122566 O\n0.191185 0.607614 0.377434 O\n0.191185 0.892386 0.877434 O\n0.068084 0.358203 0.544781 O\n0.068084 0.141797 0.044781 O\n0.931916 0.641797 0.455219 O\n0.931916 0.858203 0.955219 O\n0.244549 0.606590 0.092628 O\n0.244549 0.893410 0.592628 O\n0.755451 0.393410 0.907372 O\n0.755451 0.106590 0.407372 O\n",
"nsites": 88,
"nelements": 6,
"elements": [
"U",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-U",
"density": 2.9034819230965585,
"density_atomic": 0.0811440007756856,
"volume": 1084.4917573545222,
"volume_molar": 7.421547745282611,
"formula_full": "U4 P8 H32 C8 N4 O32",
"formula_reduced": "UP2H8C2NO8",
"formula_anonymous": "ABC2D2E8F8",
"energy": -577.3943200799999,
"energy_per_atom": -6.5612990918181815,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -553.96632008,
"band_gap": 0.0402,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.4954522,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.435000Z",
"spacegroup": 14
},
{
"id": "mp-1195463",
"created_at": "2022-09-04T14:48:27.710816Z",
"structure_string": "U4 Si24 H216 C72 N12 F4\n1.0\n9.056076 0.000000 -1.245167\n0.000000 19.049815 0.000000\n-0.059980 0.000000 22.131135\nU Si H C N F\n4 24 216 72 12 4\ndirect\n0.255347 0.240719 0.100247 U\n0.744653 0.740719 0.399753 U\n0.744653 0.759281 0.899753 U\n0.255347 0.259281 0.600247 U\n0.106490 0.381341 0.168762 Si\n0.893510 0.881341 0.331238 Si\n0.893510 0.618659 0.831238 Si\n0.106490 0.118659 0.668762 Si\n0.282454 0.422209 0.066703 Si\n0.717546 0.922209 0.433297 Si\n0.717546 0.577791 0.933297 Si\n0.282454 0.077791 0.566703 Si\n0.992368 0.201531 0.974429 Si\n0.007632 0.701531 0.525571 Si\n0.007632 0.798469 0.025571 Si\n0.992368 0.298469 0.474429 Si\n0.298943 0.140793 0.969997 Si\n0.701057 0.640793 0.530003 Si\n0.701057 0.859207 0.030003 Si\n0.298943 0.359207 0.469997 Si\n0.247490 0.100933 0.198197 Si\n0.752510 0.600933 0.301803 Si\n0.752510 0.899067 0.801803 Si\n0.247490 0.399067 0.698197 Si\n0.525903 0.189673 0.224899 Si\n0.474097 0.689673 0.275101 Si\n0.474097 0.810327 0.775101 Si\n0.525903 0.310327 0.724899 Si\n0.171060 0.271500 0.232230 H\n0.828940 0.771500 0.267770 H\n0.828940 0.728500 0.767770 H\n0.171060 0.228500 0.732230 H\n0.004092 0.310838 0.246832 H\n0.995908 0.810838 0.253168 H\n0.995908 0.689162 0.753168 H\n0.004092 0.189162 0.746832 H\n0.003308 0.259099 0.181337 H\n0.996692 0.759099 0.318663 H\n0.996692 0.740901 0.818663 H\n0.003308 0.240901 0.681337 H\n0.227352 0.494833 0.208167 H\n0.772648 0.994833 0.291833 H\n0.772648 0.505167 0.791833 H\n0.227352 0.005167 0.708167 H\n0.134762 0.452800 0.263189 H\n0.865238 0.952800 0.236811 H\n0.865238 0.547200 0.736811 H\n0.134762 0.047200 0.763189 H\n0.310994 0.422184 0.249688 H\n0.689006 0.922184 0.250312 H\n0.689006 0.577816 0.750312 H\n0.310994 0.077816 0.749688 H\n0.852222 0.387116 0.108006 H\n0.147778 0.887116 0.391994 H\n0.147778 0.612884 0.891994 H\n0.852222 0.112884 0.608006 H\n0.858429 0.425411 0.181187 H\n0.141571 0.925411 0.318813 H\n0.141571 0.574589 0.818813 H\n0.858429 0.074589 0.681187 H\n0.924482 0.473001 0.121885 H\n0.075518 0.973001 0.378115 H\n0.075518 0.526999 0.878115 H\n0.924482 0.026999 0.621885 H\n0.196282 0.536693 0.109470 H\n0.803718 0.036693 0.390530 H\n0.803718 0.463307 0.890530 H\n0.196282 0.963307 0.609470 H\n0.238642 0.544292 0.034271 H\n0.761358 0.044292 0.465729 H\n0.761358 0.455708 0.965729 H\n0.238642 0.955708 0.534271 H\n0.067097 0.507721 0.047050 H\n0.932903 0.007721 0.452950 H\n0.932903 0.492279 0.952950 H\n0.067097 0.992279 0.547050 H\n0.147369 0.384844 0.965530 H\n0.852631 0.884844 0.534470 H\n0.852631 0.615156 0.034470 H\n0.147369 0.115156 0.465530 H\n0.314226 0.429046 0.957153 H\n0.685774 0.929046 0.542847 H\n0.685774 0.570954 0.042847 H\n0.314226 0.070954 0.457153 H\n0.319448 0.340137 0.980758 H\n0.680552 0.840137 0.519242 H\n0.680552 0.659863 0.019242 H\n0.319448 0.159863 0.480758 H\n0.552496 0.394177 0.090217 H\n0.447504 0.894177 0.409783 H\n0.447504 0.605823 0.909783 H\n0.552496 0.105823 0.590217 H\n0.522550 0.482726 0.066192 H\n0.477450 0.982726 0.433808 H\n0.477450 0.517274 0.933808 H\n0.522550 0.017274 0.566192 H\n0.501242 0.458232 0.141784 H\n0.498758 0.958232 0.358216 H\n0.498758 0.541768 0.858216 H\n0.501242 0.041768 0.641784 H\n0.952743 0.316816 0.027185 H\n0.047257 0.816816 0.472815 H\n0.047257 0.683184 0.972815 H\n0.952743 0.183184 0.527185 H\n0.785356 0.271407 0.003754 H\n0.214644 0.771407 0.496246 H\n0.214644 0.728593 0.996246 H\n0.785356 0.228593 0.503754 H\n0.898026 0.244742 0.070446 H\n0.101974 0.744742 0.429554 H\n0.101974 0.755258 0.929554 H\n0.898026 0.255258 0.570446 H\n0.022495 0.207542 0.862596 H\n0.977505 0.707542 0.637404 H\n0.977505 0.792458 0.137404 H\n0.022495 0.292458 0.362596 H\n0.855319 0.246259 0.878103 H\n0.144681 0.746259 0.621897 H\n0.144681 0.753741 0.121897 H\n0.855319 0.253741 0.378103 H\n0.024619 0.292981 0.894564 H\n0.975381 0.792981 0.605436 H\n0.975381 0.707019 0.105436 H\n0.024619 0.207019 0.394564 H\n0.869833 0.095431 0.013270 H\n0.130167 0.595431 0.486730 H\n0.130167 0.904569 0.986730 H\n0.869833 0.404569 0.513270 H\n0.761328 0.134398 0.949317 H\n0.238672 0.634398 0.550683 H\n0.238672 0.865602 0.050683 H\n0.761328 0.365602 0.449317 H\n0.912155 0.079437 0.938486 H\n0.087845 0.579437 0.561514 H\n0.087845 0.920563 0.061514 H\n0.912155 0.420563 0.438486 H\n0.130398 0.085549 0.881530 H\n0.869602 0.585549 0.618470 H\n0.869602 0.914451 0.118470 H\n0.130398 0.414451 0.381530 H\n0.298570 0.039511 0.901206 H\n0.701430 0.539511 0.598794 H\n0.701430 0.960489 0.098794 H\n0.298570 0.460489 0.401206 H\n0.153621 0.028804 0.945986 H\n0.846379 0.528804 0.554014 H\n0.846379 0.971196 0.054014 H\n0.153621 0.471196 0.445986 H\n0.468833 0.237245 0.945219 H\n0.531167 0.737245 0.554781 H\n0.531167 0.762755 0.054781 H\n0.468833 0.262755 0.445219 H\n0.473016 0.163950 0.895772 H\n0.526984 0.663950 0.604228 H\n0.526984 0.836050 0.104228 H\n0.473016 0.336050 0.395772 H\n0.324073 0.224418 0.883740 H\n0.675927 0.724418 0.616260 H\n0.675927 0.775582 0.116260 H\n0.324073 0.275582 0.383740 H\n0.390041 0.057663 0.054480 H\n0.609959 0.557663 0.445520 H\n0.609959 0.942337 0.945520 H\n0.390041 0.442337 0.554480 H\n0.523025 0.070709 0.004293 H\n0.476975 0.570709 0.495707 H\n0.476975 0.929291 0.995707 H\n0.523025 0.429291 0.504293 H\n0.501447 0.134685 0.060210 H\n0.498553 0.634685 0.439790 H\n0.498553 0.865315 0.939790 H\n0.501447 0.365315 0.560210 H\n0.113286 0.085991 0.090860 H\n0.886714 0.585991 0.409140 H\n0.886714 0.914009 0.909140 H\n0.113286 0.414009 0.590860 H\n0.009666 0.053989 0.146965 H\n0.990334 0.553989 0.353035 H\n0.990334 0.946011 0.853035 H\n0.009666 0.446011 0.646965 H\n0.012477 0.144213 0.133009 H\n0.987523 0.644213 0.366991 H\n0.987523 0.855787 0.866991 H\n0.012477 0.355787 0.633009 H\n0.436167 0.007295 0.234852 H\n0.563833 0.507295 0.265148 H\n0.563833 0.992705 0.765148 H\n0.436167 0.492705 0.734852 H\n0.265512 0.971381 0.201411 H\n0.734488 0.471381 0.298589 H\n0.734488 0.028619 0.798589 H\n0.265512 0.528619 0.701411 H\n0.391453 0.004948 0.154297 H\n0.608547 0.504948 0.345703 H\n0.608547 0.995052 0.845703 H\n0.391453 0.495052 0.654297 H\n0.118290 0.157679 0.279349 H\n0.881710 0.657679 0.220651 H\n0.881710 0.842321 0.720651 H\n0.118290 0.342321 0.779349 H\n0.084827 0.066123 0.273188 H\n0.915173 0.566123 0.226812 H\n0.915173 0.933877 0.726812 H\n0.084827 0.433877 0.773188 H\n0.253916 0.097266 0.312845 H\n0.746084 0.597266 0.187155 H\n0.746084 0.902734 0.687155 H\n0.253916 0.402734 0.812845 H\n0.534568 0.093711 0.305354 H\n0.465432 0.593711 0.194646 H\n0.465432 0.906289 0.694646 H\n0.534568 0.406289 0.805354 H\n0.659499 0.163168 0.326393 H\n0.340501 0.663168 0.173607 H\n0.340501 0.836832 0.673607 H\n0.659499 0.336832 0.826393 H\n0.469827 0.173744 0.333230 H\n0.530173 0.673744 0.166770 H\n0.530173 0.826256 0.666770 H\n0.469827 0.326256 0.833230 H\n0.689070 0.177566 0.143110 H\n0.310930 0.677566 0.356890 H\n0.310930 0.822434 0.856890 H\n0.689070 0.322434 0.643110 H\n0.788344 0.163871 0.217224 H\n0.211656 0.663871 0.282776 H\n0.211656 0.836129 0.782776 H\n0.788344 0.336129 0.717224 H\n0.675432 0.095987 0.181040 H\n0.324568 0.595987 0.318960 H\n0.324568 0.904013 0.818960 H\n0.675432 0.404013 0.681040 H\n0.473064 0.311290 0.259680 H\n0.526936 0.811290 0.240320 H\n0.526936 0.688710 0.740320 H\n0.473064 0.188710 0.759680 H\n0.665025 0.297186 0.259902 H\n0.334975 0.797186 0.240098 H\n0.334975 0.702814 0.740098 H\n0.665025 0.202814 0.759902 H\n0.550441 0.314642 0.190158 H\n0.449559 0.814642 0.309842 H\n0.449559 0.685358 0.809842 H\n0.550441 0.185358 0.690158 H\n0.069949 0.297706 0.210403 C\n0.930051 0.797706 0.289597 C\n0.930051 0.702294 0.789597 C\n0.069949 0.202294 0.710403 C\n0.205081 0.443344 0.227444 C\n0.794919 0.943344 0.272556 C\n0.794919 0.556656 0.772556 C\n0.205081 0.056656 0.727444 C\n0.919159 0.420367 0.141796 C\n0.080841 0.920367 0.358204 C\n0.080841 0.579633 0.858204 C\n0.919159 0.079633 0.641796 C\n0.185300 0.510158 0.064950 C\n0.814700 0.010158 0.435050 C\n0.814700 0.489842 0.935050 C\n0.185300 0.989842 0.564950 C\n0.263953 0.390740 0.985250 C\n0.736047 0.890740 0.514750 C\n0.736047 0.609260 0.014750 C\n0.263953 0.109260 0.485250 C\n0.483225 0.440700 0.093993 C\n0.516775 0.940700 0.406007 C\n0.516775 0.559300 0.906007 C\n0.483225 0.059300 0.593993 C\n0.901486 0.264439 0.023840 C\n0.098514 0.764439 0.476160 C\n0.098514 0.735561 0.976160 C\n0.901486 0.235561 0.523840 C\n0.973810 0.240701 0.895257 C\n0.026190 0.740701 0.604743 C\n0.026190 0.759299 0.104743 C\n0.973810 0.259299 0.395257 C\n0.874798 0.119631 0.968517 C\n0.125202 0.619631 0.531483 C\n0.125202 0.880369 0.031483 C\n0.874798 0.380369 0.468517 C\n0.209859 0.067353 0.920313 C\n0.790141 0.567353 0.579687 C\n0.790141 0.932647 0.079687 C\n0.209859 0.432647 0.420313 C\n0.399884 0.197259 0.919125 C\n0.600116 0.697259 0.580875 C\n0.600116 0.802741 0.080875 C\n0.399884 0.302741 0.419125 C\n0.440844 0.097422 0.028005 C\n0.559156 0.597422 0.471995 C\n0.559156 0.902578 0.971995 C\n0.440844 0.402578 0.528005 C\n0.082630 0.096803 0.136283 C\n0.917370 0.596803 0.363717 C\n0.917370 0.903197 0.863717 C\n0.082630 0.403197 0.636283 C\n0.345512 0.013693 0.197000 C\n0.654488 0.513693 0.303000 C\n0.654488 0.986307 0.803000 C\n0.345512 0.486307 0.697000 C\n0.170404 0.106738 0.272892 C\n0.829596 0.606738 0.227108 C\n0.829596 0.893262 0.727108 C\n0.170404 0.393262 0.772892 C\n0.546568 0.151122 0.304445 C\n0.453432 0.651122 0.195555 C\n0.453432 0.848878 0.695555 C\n0.546568 0.348878 0.804445 C\n0.683427 0.153130 0.187755 C\n0.316573 0.653130 0.312245 C\n0.316573 0.846870 0.812245 C\n0.683427 0.346870 0.687755 C\n0.555036 0.287257 0.234116 C\n0.444964 0.787257 0.265884 C\n0.444964 0.712743 0.765884 C\n0.555036 0.212743 0.734116 C\n0.210287 0.357609 0.111254 N\n0.789713 0.857609 0.388746 N\n0.789713 0.642391 0.888746 N\n0.210287 0.142391 0.611254 N\n0.175670 0.188901 0.008272 N\n0.824330 0.688901 0.491728 N\n0.824330 0.811099 0.991728 N\n0.175670 0.311099 0.508272 N\n0.352647 0.173515 0.181407 N\n0.647353 0.673515 0.318593 N\n0.647353 0.826485 0.818593 N\n0.352647 0.326485 0.681407 N\n0.461387 0.264647 0.075890 F\n0.538613 0.764647 0.424110 F\n0.538613 0.735353 0.924110 F\n0.461387 0.235353 0.575890 F\n",
"nsites": 332,
"nelements": 6,
"elements": [
"U",
"Si",
"H",
"C",
"N",
"F"
],
"chemical_system": "C-F-H-N-Si-U",
"density": 1.2846942018335714,
"density_atomic": 0.0869892209271243,
"volume": 3816.564816440129,
"volume_molar": 6.922858597670488,
"formula_full": "U4 Si24 H216 C72 N12 F4",
"formula_reduced": "USi6H54C18N3F",
"formula_anonymous": "ABC3D6E18F54",
"energy": -1787.11864211,
"energy_per_atom": -5.38288747623494,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1780.93864211,
"band_gap": 0.2791,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0129413,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:20.719000Z",
"spacegroup": 14
},
{
"id": "mp-746324",
"created_at": "2022-09-04T14:46:16.924738Z",
"structure_string": "V4 As6 H34 C8 N16 O34\n1.0\n8.679456 0.000000 0.000000\n3.857409 10.552024 0.000000\n1.613739 1.017428 12.487051\nV As H C N O\n4 6 34 8 16 34\ndirect\n0.269701 0.812257 0.622059 V\n0.730299 0.187743 0.377941 V\n0.222670 0.113071 0.592368 V\n0.777330 0.886929 0.407632 V\n0.042277 0.654260 0.543215 As\n0.957723 0.345740 0.456785 As\n0.827420 0.030351 0.601885 As\n0.172580 0.969649 0.398115 As\n0.127351 0.985235 0.827431 As\n0.872649 0.014765 0.172569 As\n0.195825 0.472715 0.467542 H\n0.804175 0.527285 0.532458 H\n0.804053 0.036198 0.785955 H\n0.195947 0.963802 0.214045 H\n0.173019 0.972069 0.006480 H\n0.826981 0.027931 0.993520 H\n0.278910 0.565671 0.732367 H\n0.721090 0.434329 0.267633 H\n0.986073 0.620175 0.950573 H\n0.013927 0.379825 0.049427 H\n0.083673 0.685055 0.836089 H\n0.916327 0.314945 0.163911 H\n0.513477 0.183631 0.768897 H\n0.486523 0.816369 0.231103 H\n0.337209 0.259688 0.859484 H\n0.662791 0.740312 0.140516 H\n0.595937 0.312668 0.628225 H\n0.404063 0.687332 0.371775 H\n0.494368 0.476963 0.621794 H\n0.505632 0.523037 0.378206 H\n0.443520 0.777999 0.929074 H\n0.556480 0.222001 0.070926 H\n0.509494 0.611098 0.955326 H\n0.490506 0.388902 0.044674 H\n0.576959 0.868652 0.783387 H\n0.423041 0.131348 0.216613 H\n0.727743 0.771131 0.699159 H\n0.272257 0.228869 0.300841 H\n0.813224 0.566937 0.727096 H\n0.186776 0.433063 0.272904 H\n0.860470 0.255476 0.828722 H\n0.139530 0.744524 0.171278 H\n0.920952 0.356499 0.729592 H\n0.079048 0.643501 0.270408 H\n0.407966 0.375463 0.745481 C\n0.592034 0.624537 0.254519 C\n0.171675 0.490601 0.868800 C\n0.828325 0.509399 0.131200 C\n0.633769 0.678407 0.827678 C\n0.366231 0.321593 0.172322 C\n0.737319 0.443907 0.846028 C\n0.262681 0.556093 0.153972 C\n0.285830 0.482889 0.778253 N\n0.714170 0.517111 0.221747 N\n0.071029 0.609044 0.884766 N\n0.928971 0.390956 0.115234 N\n0.423488 0.262550 0.796931 N\n0.576512 0.737450 0.203069 N\n0.510755 0.389827 0.661644 N\n0.489245 0.610173 0.338356 N\n0.523253 0.690342 0.911956 N\n0.476747 0.309658 0.088044 N\n0.654933 0.780206 0.769891 N\n0.345067 0.219794 0.230109 N\n0.735281 0.562982 0.796925 N\n0.264719 0.437018 0.203075 N\n0.850206 0.345552 0.798333 N\n0.149794 0.654448 0.201667 N\n0.225180 0.088901 0.441426 O\n0.774820 0.911099 0.558574 O\n0.356490 0.184543 0.580170 O\n0.643510 0.815457 0.419830 O\n0.262726 0.824503 0.467202 O\n0.737274 0.175497 0.532798 O\n0.019308 0.255027 0.575026 O\n0.980692 0.744973 0.424974 O\n0.348524 0.941463 0.609728 O\n0.651476 0.058537 0.390272 O\n0.227773 0.535320 0.504512 O\n0.772227 0.464680 0.495488 O\n0.429355 0.683653 0.634730 O\n0.570645 0.316347 0.365270 O\n0.031185 0.997185 0.612855 O\n0.968815 0.002815 0.387145 O\n0.176648 0.105023 0.746790 O\n0.823352 0.894977 0.253210 O\n0.097037 0.730418 0.635549 O\n0.902963 0.269582 0.364451 O\n0.897194 0.592818 0.602958 O\n0.102806 0.407182 0.397042 O\n0.202747 0.838660 0.774956 O\n0.797253 0.161340 0.225044 O\n0.721200 0.048106 0.730689 O\n0.278800 0.951894 0.269311 O\n0.246068 0.963239 0.936411 O\n0.753932 0.036761 0.063589 O\n0.923748 0.031429 0.871256 O\n0.076252 0.968571 0.128744 O\n0.166765 0.393388 0.927029 O\n0.833235 0.606612 0.072971 O\n0.643188 0.431892 0.926630 O\n0.356812 0.568108 0.073370 O\n",
"nsites": 102,
"nelements": 6,
"elements": [
"V",
"As",
"H",
"C",
"N",
"O"
],
"chemical_system": "As-C-H-N-O-V",
"density": 2.2530940472912553,
"density_atomic": 0.0891891469424058,
"volume": 1143.6369053497826,
"volume_molar": 6.752100414065871,
"formula_full": "V4 As6 H34 C8 N16 O34",
"formula_reduced": "V2As3H17C4N8O17",
"formula_anonymous": "A2B3C4D8E17F17",
"energy": -671.54675327,
"energy_per_atom": -6.58379169872549,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -635.61275327,
"band_gap": 2.2969,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.38e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:32.394000Z",
"spacegroup": 2
},
{
"id": "mp-24710",
"created_at": "2022-09-04T14:48:15.306711Z",
"structure_string": "V4 B4 P8 H20 N4 O36\n1.0\n8.438198 0.000000 0.000000\n0.000000 9.540866 0.000000\n0.000000 2.276153 9.532573\nV B P H N O\n4 4 8 20 4 36\ndirect\n0.346090 0.790031 0.936751 V\n0.846090 0.209969 0.563249 V\n0.653910 0.209969 0.063249 V\n0.153910 0.790031 0.436751 V\n0.938207 0.665758 0.691804 B\n0.061793 0.334242 0.308196 B\n0.561793 0.665758 0.191804 B\n0.438207 0.334242 0.808196 B\n0.255104 0.579192 0.723180 P\n0.755104 0.420808 0.776820 P\n0.744896 0.420808 0.276820 P\n0.244896 0.579192 0.223180 P\n0.059764 0.923078 0.707234 P\n0.559764 0.076922 0.792766 P\n0.440236 0.923078 0.207234 P\n0.940236 0.076922 0.292766 P\n0.131079 0.279732 0.898927 H\n0.631079 0.720268 0.601073 H\n0.868921 0.720268 0.101073 H\n0.368921 0.279732 0.398927 H\n0.956194 0.856651 0.153435 H\n0.456194 0.143349 0.346565 H\n0.043806 0.143349 0.846565 H\n0.543806 0.856651 0.653435 H\n0.997574 0.829592 0.990876 H\n0.497574 0.170408 0.509124 H\n0.002426 0.170408 0.009124 H\n0.416869 0.392924 0.000103 H\n0.816744 0.891065 0.026421 H\n0.316744 0.108935 0.473579 H\n0.183256 0.108935 0.973579 H\n0.683256 0.891065 0.526421 H\n0.583131 0.607076 0.999897 H\n0.916869 0.607076 0.499897 H\n0.083131 0.392924 0.500103 H\n0.502426 0.829592 0.490876 H\n0.590097 0.824098 0.566706 N\n0.909903 0.824098 0.066706 N\n0.409903 0.175902 0.433294 N\n0.090097 0.175902 0.933294 N\n0.920592 0.809085 0.720739 O\n0.778124 0.363494 0.935226 O\n0.721876 0.363494 0.435226 O\n0.221876 0.636506 0.064774 O\n0.952421 0.688818 0.535850 O\n0.452421 0.311182 0.964150 O\n0.047579 0.311182 0.464150 O\n0.547579 0.688818 0.035850 O\n0.482055 0.928878 0.802287 O\n0.982055 0.071122 0.697713 O\n0.517945 0.071122 0.197713 O\n0.017945 0.928878 0.302287 O\n0.579408 0.809085 0.220739 O\n0.079408 0.190915 0.279261 O\n0.420592 0.190915 0.779261 O\n0.278124 0.636506 0.564774 O\n0.423633 0.586170 0.264881 O\n0.923633 0.413830 0.235119 O\n0.576367 0.413830 0.735119 O\n0.076367 0.586170 0.764881 O\n0.210204 0.412179 0.261972 O\n0.710204 0.587821 0.238028 O\n0.349599 0.887908 0.348476 O\n0.289796 0.412179 0.761972 O\n0.135645 0.652978 0.309054 O\n0.364355 0.652978 0.809054 O\n0.864355 0.347022 0.690946 O\n0.635645 0.347022 0.190946 O\n0.336482 0.917147 0.079346 O\n0.836482 0.082853 0.420654 O\n0.663518 0.082853 0.920654 O\n0.163518 0.917147 0.579346 O\n0.150401 0.887908 0.848476 O\n0.650401 0.112092 0.651524 O\n0.849599 0.112092 0.151524 O\n0.789796 0.587821 0.738028 O\n",
"nsites": 76,
"nelements": 6,
"elements": [
"V",
"B",
"P",
"H",
"N",
"O"
],
"chemical_system": "B-H-N-O-P-V",
"density": 2.481711383610995,
"density_atomic": 0.09902980969208154,
"volume": 767.4456836412257,
"volume_molar": 6.0811393849235404,
"formula_full": "V4 B4 P8 H20 N4 O36",
"formula_reduced": "VBP2H5NO9",
"formula_anonymous": "ABCD2E5F9",
"energy": -543.1214596699999,
"energy_per_atom": -7.146334995657893,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -510.14545967,
"band_gap": 1.7666000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0012399,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:46.299000Z",
"spacegroup": 14
},
{
"id": "mp-1217511",
"created_at": "2022-09-04T14:39:23.701081Z",
"structure_string": "V4 Co1 H12 C2 N6 O20\n1.0\n3.746962 0.037304 -0.412561\n1.791573 -8.386494 -0.204620\n0.476456 0.015601 -18.523986\nV Co H C N O\n4 1 12 2 6 20\ndirect\n0.261955 0.898802 0.049410 V\n0.828998 0.909369 0.444436 V\n0.738045 0.101198 0.950590 V\n0.171002 0.090631 0.555564 V\n0.500000 0.500000 0.000000 Co\n0.620343 0.456308 0.201944 H\n0.811653 0.458178 0.314101 H\n0.379657 0.543692 0.798056 H\n0.188347 0.541822 0.685899 H\n0.532822 0.630206 0.150499 H\n0.801073 0.633756 0.360348 H\n0.467178 0.369794 0.849501 H\n0.198927 0.366244 0.639652 H\n0.476141 0.874769 0.210854 H\n0.677909 0.879002 0.291975 H\n0.523859 0.125231 0.789146 H\n0.322091 0.120998 0.708025 H\n0.663519 0.657014 0.254117 C\n0.336481 0.342986 0.745883 C\n0.615751 0.574646 0.196622 N\n0.784127 0.578064 0.312399 N\n0.384249 0.425354 0.803378 N\n0.215873 0.421936 0.687601 N\n0.601545 0.815147 0.252004 N\n0.398455 0.184853 0.747996 N\n0.470258 0.747106 0.739750 O\n0.692699 0.743197 0.679180 O\n0.529742 0.252894 0.260250 O\n0.307301 0.256803 0.320819 O\n0.183626 0.959836 0.133598 O\n0.849067 0.972689 0.357366 O\n0.816374 0.040164 0.866402 O\n0.150933 0.027311 0.642634 O\n0.369754 0.689794 0.053773 O\n0.903430 0.711691 0.442718 O\n0.630246 0.310206 0.946227 O\n0.096570 0.288309 0.557282 O\n0.770765 0.924199 0.021477 O\n0.294675 0.946873 0.467293 O\n0.229235 0.075801 0.978523 O\n0.705325 0.053127 0.532707 O\n0.580232 0.704860 0.621285 O\n0.419768 0.295140 0.378715 O\n0.950792 0.543752 0.968380 O\n0.049208 0.456248 0.031620 O\n",
"nsites": 45,
"nelements": 6,
"elements": [
"V",
"Co",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Co-H-N-O-V",
"density": 2.0064238549840487,
"density_atomic": 0.07736189705234583,
"volume": 581.6817026804731,
"volume_molar": 7.784375757907284,
"formula_full": "V4 Co1 H12 C2 N6 O20",
"formula_reduced": "V4CoH12C2(N3O10)2",
"formula_anonymous": "AB2C4D6E12F20",
"energy": -284.57247898,
"energy_per_atom": -6.323832866222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -273.96847898,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.998899,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.759000Z",
"spacegroup": 2
}
]
}