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=-nelements&page=80",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=78",
"results": [
{
"id": "mp-693746",
"created_at": "2022-09-04T14:41:18.597846Z",
"structure_string": "Na17 Zr7 Sc5 Si6 P12 O72\n1.0\n9.168175 0.000000 0.000000\n-4.537151 7.967955 0.000000\n-0.100068 -0.183559 22.459853\nNa Zr Sc Si P O\n17 7 5 6 12 72\ndirect\n0.325179 0.690578 0.321402 Na\n0.827408 0.219579 0.029411 Na\n0.886952 0.766107 0.126304 Na\n0.675883 0.305414 0.173569 Na\n0.660083 0.342915 0.663336 Na\n0.561640 0.471504 0.294816 Na\n0.306300 0.277192 0.080505 Na\n0.220282 0.432986 0.463386 Na\n0.004884 0.985609 0.502641 Na\n0.789740 0.579447 0.540366 Na\n0.884256 0.129722 0.626106 Na\n0.657661 0.954968 0.419298 Na\n0.541016 0.090899 0.798033 Na\n0.337954 0.647253 0.836731 Na\n0.095244 0.225254 0.882166 Na\n0.189334 0.797138 0.961137 Na\n0.996345 0.627483 0.750799 Na\n0.621788 0.812227 0.047039 Zr\n0.059776 0.528424 0.121805 Zr\n0.951353 0.481264 0.379344 Zr\n0.381515 0.184216 0.453909 Zr\n0.269070 0.129320 0.217095 Zr\n0.283907 0.146433 0.711399 Zr\n0.715326 0.850054 0.785166 Zr\n0.728241 0.870029 0.281915 Sc\n0.595517 0.793863 0.551152 Sc\n0.071523 0.538321 0.615187 Sc\n0.928822 0.464164 0.882607 Sc\n0.395955 0.200253 0.946548 Sc\n0.907030 0.103367 0.153756 Si\n0.984546 0.700838 0.250945 Si\n0.233935 0.763403 0.485998 Si\n0.335039 0.374984 0.583087 Si\n0.566202 0.429864 0.818878 Si\n0.663004 0.041220 0.915590 Si\n0.764106 0.524083 0.013806 P\n0.569019 0.137578 0.319671 P\n0.340309 0.963838 0.084596 P\n0.442384 0.572413 0.182389 P\n0.092081 0.192281 0.348651 P\n0.902450 0.804054 0.650957 P\n0.659350 0.625581 0.418002 P\n0.772488 0.237252 0.514031 P\n0.432168 0.863730 0.681026 P\n0.233870 0.474868 0.985914 P\n0.992393 0.290767 0.750592 P\n0.107121 0.903137 0.844729 P\n0.263415 0.537849 0.163686 O\n0.108689 0.446420 0.037403 O\n0.829910 0.983692 0.094234 O\n0.183815 0.789679 0.098015 O\n0.801654 0.014249 0.212656 O\n0.904775 0.277805 0.139371 O\n0.043117 0.621755 0.304696 O\n0.947989 0.586180 0.189789 O\n0.840445 0.494876 0.072177 O\n0.747770 0.284976 0.331780 O\n0.565710 0.968060 0.316200 O\n0.493918 0.940384 0.075242 O\n0.815816 0.709513 0.264649 O\n0.596183 0.211353 0.496844 O\n0.751225 0.683603 0.025983 O\n0.591584 0.367681 0.003872 O\n0.506368 0.181995 0.261312 O\n0.456524 0.129938 0.371910 O\n0.382389 0.088938 0.138079 O\n0.164202 0.647150 0.424563 O\n0.502028 0.455504 0.432579 O\n0.299039 0.036667 0.029518 O\n0.106093 0.666166 0.540625 O\n0.235883 0.941025 0.475102 O\n0.437431 0.400452 0.191150 O\n0.562605 0.664276 0.130774 O\n0.379757 0.287236 0.638155 O\n0.140916 0.889458 0.236365 O\n0.491052 0.668819 0.242232 O\n0.282236 0.250560 0.523765 O\n0.207874 0.213257 0.294939 O\n0.168171 0.167556 0.407121 O\n0.081786 0.948098 0.664633 O\n0.896080 0.631697 0.646424 O\n0.101270 0.138413 0.160081 O\n0.802766 0.586650 0.402772 O\n0.169502 0.393608 0.595959 O\n0.932169 0.880087 0.827226 O\n0.095159 0.362506 0.356377 O\n0.914134 0.043600 0.340625 O\n0.843486 0.846687 0.591852 O\n0.790016 0.795458 0.703389 O\n0.721729 0.749367 0.471976 O\n0.495305 0.311366 0.758246 O\n0.832827 0.121750 0.764018 O\n0.615682 0.704272 0.364865 O\n0.441677 0.338259 0.874449 O\n0.570299 0.608155 0.807097 O\n0.768811 0.067393 0.522014 O\n0.891968 0.331809 0.461841 O\n0.696388 0.959913 0.975414 O\n0.503062 0.553063 0.568729 O\n0.825668 0.339315 0.573406 O\n0.625670 0.918790 0.857371 O\n0.551021 0.884734 0.629374 O\n0.498504 0.833137 0.741150 O\n0.403768 0.626502 0.004843 O\n0.244291 0.312806 0.979638 O\n0.422223 0.789496 0.496272 O\n0.135076 0.251758 0.735159 O\n0.496861 0.060601 0.922421 O\n0.435263 0.034097 0.689529 O\n0.251971 0.717715 0.671181 O\n0.174987 0.517918 0.927067 O\n0.051700 0.411764 0.805431 O\n0.952189 0.372675 0.697139 O\n0.098049 0.730854 0.854330 O\n0.225719 0.988894 0.791526 O\n0.834194 0.224174 0.908105 O\n0.164637 0.008990 0.902552 O\n0.885114 0.557153 0.961635 O\n0.755088 0.455604 0.828439 O\n",
"nsites": 119,
"nelements": 6,
"elements": [
"Na",
"Zr",
"Sc",
"Si",
"P",
"O"
],
"chemical_system": "Na-O-P-Sc-Si-Zr",
"density": 2.9819036024162213,
"density_atomic": 0.07252876539030344,
"volume": 1640.72832840347,
"volume_molar": 8.303106674424539,
"formula_full": "Na17 Zr7 Sc5 Si6 P12 O72",
"formula_reduced": "Na17Zr7Sc5Si6(PO6)12",
"formula_anonymous": "A5B6C7D12E17F72",
"energy": -936.77225388,
"energy_per_atom": -7.872035746890757,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -887.30825388,
"band_gap": 4.1506,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0106069,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.021000Z",
"spacegroup": 1
},
{
"id": "mp-649756",
"created_at": "2022-09-04T14:41:05.228917Z",
"structure_string": "Ag4 As4 S24 N16 O8 F24\n1.0\n9.303174 0.000000 0.000000\n0.000000 10.443504 0.000000\n0.000000 0.000000 15.136092\nAg As S N O F\n4 4 24 16 8 24\ndirect\n0.250000 0.000000 0.587980 Ag\n0.250000 0.000000 0.087980 Ag\n0.750000 0.000000 0.412020 Ag\n0.750000 0.000000 0.912020 Ag\n0.500000 0.775168 0.250000 As\n0.500000 0.224832 0.750000 As\n0.000000 0.775168 0.750000 As\n0.000000 0.224832 0.250000 As\n0.929637 0.841338 0.124897 S\n0.070363 0.158662 0.875103 S\n0.664409 0.685950 0.931014 S\n0.402217 0.378263 0.358380 S\n0.664409 0.314050 0.431014 S\n0.597783 0.378263 0.141620 S\n0.929637 0.158662 0.624897 S\n0.429637 0.158662 0.375103 S\n0.164409 0.314050 0.568986 S\n0.402217 0.621737 0.858380 S\n0.597783 0.621737 0.641620 S\n0.335591 0.314050 0.068986 S\n0.835591 0.314050 0.931014 S\n0.902217 0.378263 0.641620 S\n0.097783 0.378263 0.858380 S\n0.097783 0.621737 0.358380 S\n0.335591 0.685950 0.568986 S\n0.902217 0.621737 0.141620 S\n0.429637 0.841338 0.875103 S\n0.570363 0.841338 0.624897 S\n0.070363 0.841338 0.375103 S\n0.835591 0.685950 0.431014 S\n0.164409 0.685950 0.068986 S\n0.570363 0.158662 0.124897 S\n0.048337 0.417516 0.591309 N\n0.895523 0.821510 0.394888 N\n0.451663 0.582484 0.591309 N\n0.951663 0.417516 0.908691 N\n0.548337 0.417516 0.408691 N\n0.951663 0.582484 0.408691 N\n0.104477 0.178490 0.605112 N\n0.395523 0.821510 0.605112 N\n0.895523 0.178490 0.894888 N\n0.548337 0.582484 0.908691 N\n0.104477 0.821510 0.105112 N\n0.395523 0.178490 0.105112 N\n0.604477 0.821510 0.894888 N\n0.451663 0.417516 0.091309 N\n0.048337 0.582484 0.091309 N\n0.604477 0.178490 0.394888 N\n0.148187 0.871657 0.457433 O\n0.351813 0.128343 0.457433 O\n0.648187 0.128343 0.042567 O\n0.851813 0.871657 0.042567 O\n0.648187 0.871657 0.542567 O\n0.351813 0.871657 0.957433 O\n0.851813 0.128343 0.542567 O\n0.148187 0.128343 0.957433 O\n0.495152 0.225411 0.867266 F\n0.504848 0.225411 0.632734 F\n0.863678 0.344488 0.252265 F\n0.134661 0.896200 0.747855 F\n0.004848 0.225411 0.367266 F\n0.363678 0.655512 0.247735 F\n0.636322 0.655512 0.252265 F\n0.495152 0.774589 0.367266 F\n0.363678 0.344488 0.747735 F\n0.995152 0.225411 0.132734 F\n0.636322 0.344488 0.752265 F\n0.863678 0.655512 0.752265 F\n0.865339 0.896200 0.752145 F\n0.134661 0.103800 0.247855 F\n0.136322 0.344488 0.247735 F\n0.136322 0.655512 0.747735 F\n0.634661 0.896200 0.252145 F\n0.004848 0.774589 0.867266 F\n0.365339 0.896200 0.247855 F\n0.504848 0.774589 0.132734 F\n0.365339 0.103800 0.747855 F\n0.634661 0.103800 0.752145 F\n0.995152 0.774589 0.632734 F\n0.865339 0.103800 0.252145 F\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Ag",
"As",
"S",
"N",
"O",
"F"
],
"chemical_system": "Ag-As-F-N-O-S",
"density": 2.607000566421502,
"density_atomic": 0.054399993401114725,
"volume": 1470.58841368096,
"volume_molar": 11.070113034014817,
"formula_full": "Ag4 As4 S24 N16 O8 F24",
"formula_reduced": "AgAsS6N4(OF3)2",
"formula_anonymous": "ABC2D4E6F6",
"energy": -427.59416631,
"energy_per_atom": -5.344927078875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -405.23416631,
"band_gap": 1.7957999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.45e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.235000Z",
"spacegroup": 54
},
{
"id": "mp-1197175",
"created_at": "2022-09-04T14:41:07.063402Z",
"structure_string": "K2 Li6 Ca14 Ti4 Si24 O76\n1.0\n4.928307 8.566282 0.000000\n-4.928307 8.566282 0.000000\n0.000000 8.061714 19.522825\nK Li Ca Ti Si O\n2 6 14 4 24 76\ndirect\n0.070866 0.929134 0.250000 K\n0.929134 0.070866 0.750000 K\n0.070843 0.434859 0.249406 Li\n0.929157 0.565141 0.750594 Li\n0.565141 0.929157 0.250594 Li\n0.434859 0.070843 0.749406 Li\n0.582921 0.417079 0.250000 Li\n0.417079 0.582921 0.750000 Li\n0.000000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.704538 0.852984 0.512605 Ca\n0.295462 0.147016 0.487395 Ca\n0.566824 0.288384 0.500124 Ca\n0.433176 0.711616 0.499876 Ca\n0.859913 0.432059 0.493354 Ca\n0.140087 0.567941 0.506646 Ca\n0.147016 0.295462 0.987395 Ca\n0.852984 0.704538 0.012605 Ca\n0.567941 0.140087 0.006646 Ca\n0.432059 0.859913 0.993354 Ca\n0.288384 0.566824 0.000124 Ca\n0.711616 0.433176 0.999876 Ca\n0.404708 0.264563 0.248295 Ti\n0.595292 0.735437 0.751705 Ti\n0.735437 0.595292 0.251705 Ti\n0.264563 0.404708 0.748295 Ti\n0.892158 0.245432 0.360162 Si\n0.107842 0.754568 0.639838 Si\n0.265704 0.996562 0.359525 Si\n0.734296 0.003438 0.640475 Si\n0.388368 0.629130 0.360845 Si\n0.611632 0.370870 0.639155 Si\n0.141925 0.510683 0.359229 Si\n0.858075 0.489317 0.640771 Si\n0.769888 0.753579 0.362207 Si\n0.230112 0.246421 0.637793 Si\n0.651253 0.120336 0.360626 Si\n0.348747 0.879664 0.639374 Si\n0.629130 0.388368 0.860845 Si\n0.370870 0.611632 0.139155 Si\n0.996562 0.265704 0.859525 Si\n0.003438 0.734296 0.140475 Si\n0.245432 0.892158 0.860162 Si\n0.754568 0.107842 0.139838 Si\n0.120336 0.651253 0.860626 Si\n0.879664 0.348747 0.139374 Si\n0.753579 0.769888 0.862207 Si\n0.246421 0.230112 0.137793 Si\n0.510683 0.141925 0.859229 Si\n0.489317 0.858075 0.140771 Si\n0.794472 0.175768 0.340698 O\n0.205528 0.824232 0.659302 O\n0.884984 0.407546 0.306074 O\n0.115016 0.592454 0.693926 O\n0.831109 0.264281 0.440129 O\n0.168891 0.735719 0.559871 O\n0.077537 0.101741 0.351095 O\n0.922463 0.898259 0.648905 O\n0.377747 0.074600 0.304173 O\n0.622253 0.925400 0.695827 O\n0.271357 0.972514 0.439043 O\n0.728643 0.027486 0.560957 O\n0.322116 0.824448 0.340999 O\n0.677884 0.175552 0.659001 O\n0.555380 0.548240 0.308758 O\n0.444620 0.451760 0.691242 O\n0.399152 0.558337 0.441908 O\n0.600848 0.441663 0.558092 O\n0.248199 0.607150 0.345115 O\n0.751801 0.392850 0.654885 O\n0.212245 0.399006 0.304073 O\n0.787755 0.600994 0.695927 O\n0.125756 0.416347 0.438987 O\n0.874244 0.583653 0.561013 O\n0.965022 0.650280 0.344741 O\n0.034978 0.349720 0.655259 O\n0.692131 0.737262 0.310247 O\n0.307869 0.262738 0.689753 O\n0.696424 0.701075 0.442988 O\n0.303576 0.298925 0.557012 O\n0.744450 0.939138 0.344735 O\n0.255550 0.060862 0.655265 O\n0.532015 0.241997 0.308241 O\n0.467985 0.758003 0.691759 O\n0.563800 0.117051 0.441393 O\n0.436200 0.882949 0.558607 O\n0.607150 0.248199 0.845115 O\n0.392850 0.751801 0.154885 O\n0.548240 0.555380 0.808758 O\n0.451760 0.444620 0.191242 O\n0.558337 0.399152 0.941908 O\n0.441663 0.600848 0.058092 O\n0.824448 0.322116 0.840999 O\n0.175552 0.677884 0.159001 O\n0.074600 0.377747 0.804173 O\n0.925400 0.622253 0.195827 O\n0.972514 0.271357 0.939043 O\n0.027486 0.728643 0.060957 O\n0.101741 0.077537 0.851095 O\n0.898259 0.922463 0.148905 O\n0.407546 0.884984 0.806074 O\n0.592454 0.115016 0.193926 O\n0.264281 0.831109 0.940129 O\n0.735719 0.168891 0.059871 O\n0.175768 0.794472 0.840698 O\n0.824232 0.205528 0.159302 O\n0.241997 0.532015 0.808241 O\n0.758003 0.467985 0.191759 O\n0.117051 0.563800 0.941393 O\n0.882949 0.436200 0.058607 O\n0.939138 0.744450 0.844735 O\n0.060862 0.255550 0.155265 O\n0.737262 0.692131 0.810247 O\n0.262738 0.307869 0.189753 O\n0.701075 0.696424 0.942988 O\n0.298925 0.303576 0.057012 O\n0.650280 0.965022 0.844741 O\n0.349720 0.034978 0.155259 O\n0.399006 0.212245 0.804073 O\n0.600994 0.787755 0.195927 O\n0.416347 0.125756 0.938987 O\n0.583653 0.874244 0.061013 O\n0.034373 0.172359 0.539659 O\n0.965627 0.827641 0.460341 O\n0.172359 0.034373 0.039659 O\n0.827641 0.965627 0.960341 O\n",
"nsites": 126,
"nelements": 6,
"elements": [
"K",
"Li",
"Ca",
"Ti",
"Si",
"O"
],
"chemical_system": "Ca-K-Li-O-Si-Ti",
"density": 2.7827506956306802,
"density_atomic": 0.07643772756870025,
"volume": 1648.4006525017958,
"volume_molar": 7.878492665271159,
"formula_full": "K2 Li6 Ca14 Ti4 Si24 O76",
"formula_reduced": "KLi3Ca7Ti2(Si6O19)2",
"formula_anonymous": "AB2C3D7E12F38",
"energy": -986.57903223,
"energy_per_atom": -7.829992319285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -934.36703223,
"band_gap": 0.0121,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0032012,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:12.968000Z",
"spacegroup": 15
},
{
"id": "mp-1203870",
"created_at": "2022-09-04T14:41:22.665012Z",
"structure_string": "Co2 H24 C16 S4 N12 O4\n1.0\n-8.144524 0.000000 1.011068\n0.118254 0.000000 -9.624602\n0.000000 -10.379504 0.000000\nCo H C S N O\n2 24 16 4 12 4\ndirect\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.770712 0.050793 0.710966 H\n0.270712 0.550793 0.789034 H\n0.229288 0.949207 0.289034 H\n0.729288 0.449207 0.210966 H\n0.907069 0.936147 0.648360 H\n0.407069 0.436147 0.851640 H\n0.092931 0.063853 0.351640 H\n0.592931 0.563853 0.148360 H\n0.974332 0.056381 0.777935 H\n0.474332 0.556381 0.722065 H\n0.025668 0.943619 0.222065 H\n0.525668 0.443619 0.277935 H\n0.948737 0.716800 0.967425 H\n0.448737 0.216800 0.532575 H\n0.051263 0.283200 0.032575 H\n0.551263 0.783200 0.467425 H\n0.064729 0.885091 0.926123 H\n0.564729 0.385091 0.573877 H\n0.935271 0.114909 0.073877 H\n0.435271 0.614909 0.426123 H\n0.019731 0.748062 0.805937 H\n0.519731 0.248062 0.694063 H\n0.980269 0.251938 0.194063 H\n0.480269 0.751938 0.305937 H\n0.641013 0.055238 0.293918 C\n0.141013 0.555238 0.206082 C\n0.358987 0.944762 0.706082 C\n0.858987 0.444762 0.793918 C\n0.810276 0.191644 0.432405 C\n0.310276 0.691644 0.067595 C\n0.189724 0.808356 0.567595 C\n0.689724 0.308356 0.932405 C\n0.869654 0.989446 0.734811 C\n0.369654 0.489446 0.765189 C\n0.130346 0.010554 0.265189 C\n0.630346 0.510554 0.234811 C\n0.975624 0.796914 0.892478 C\n0.475624 0.296914 0.607522 C\n0.024376 0.203086 0.107522 C\n0.524376 0.703086 0.392478 C\n0.785495 0.858353 0.849791 S\n0.285495 0.358353 0.650209 S\n0.214505 0.141647 0.150209 S\n0.714505 0.641647 0.349791 S\n0.565532 0.025212 0.199006 N\n0.065532 0.525212 0.300994 N\n0.434468 0.974788 0.800994 N\n0.934468 0.474788 0.699006 N\n0.898513 0.291029 0.467780 N\n0.398513 0.791029 0.032220 N\n0.101487 0.708971 0.532220 N\n0.601487 0.208971 0.967780 N\n0.716958 0.075907 0.403587 N\n0.216958 0.575907 0.096413 N\n0.283042 0.924093 0.596413 N\n0.783042 0.424093 0.903587 N\n0.740695 0.940066 0.968243 O\n0.240695 0.440066 0.531757 O\n0.259305 0.059934 0.031757 O\n0.759305 0.559934 0.468243 O\n",
"nsites": 62,
"nelements": 6,
"elements": [
"Co",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-Co-H-N-O-S",
"density": 1.419712962146687,
"density_atomic": 0.07631844721881521,
"volume": 812.3855012699314,
"volume_molar": 7.8908061935978795,
"formula_full": "Co2 H24 C16 S4 N12 O4",
"formula_reduced": "CoH12C8S2(N3O)2",
"formula_anonymous": "AB2C2D6E8F12",
"energy": -389.34787148,
"energy_per_atom": -6.279804378709677,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -378.99187148,
"band_gap": 2.1355,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999646,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.989000Z",
"spacegroup": 14
},
{
"id": "mp-1223058",
"created_at": "2022-09-04T14:41:07.632197Z",
"structure_string": "Mg3 Co1 B8 P8 H32 O52\n1.0\n-7.858659 0.002144 0.034062\n-0.001762 0.002254 -8.454922\n0.004008 -14.763030 0.003954\nMg Co B P H O\n3 1 8 8 32 52\ndirect\n0.249235 0.802673 0.534773 Mg\n0.249266 0.302844 0.965294 Mg\n0.750702 0.197308 0.465147 Mg\n0.750064 0.697578 0.034878 Co\n0.582385 0.726674 0.833368 B\n0.417566 0.773425 0.333517 B\n0.417554 0.273294 0.166643 B\n0.582437 0.226646 0.666574 B\n0.082953 0.440100 0.781826 B\n0.917044 0.059889 0.281881 B\n0.917057 0.560115 0.218030 B\n0.083035 0.940299 0.717837 B\n0.430933 0.435805 0.786672 P\n0.569070 0.064053 0.286720 P\n0.568687 0.564270 0.213480 P\n0.430959 0.935969 0.713047 P\n0.931219 0.224026 0.662871 P\n0.068496 0.276067 0.162968 P\n0.068740 0.776111 0.337050 P\n0.931986 0.724012 0.837015 P\n0.642041 0.689930 0.616328 H\n0.357666 0.809858 0.116230 H\n0.357910 0.310053 0.383660 H\n0.642516 0.189754 0.884022 H\n0.774943 0.499067 0.397363 H\n0.225006 0.000907 0.897393 H\n0.225018 0.500951 0.602672 H\n0.775421 0.996697 0.103026 H\n0.035034 0.723710 0.131254 H\n0.965275 0.777501 0.631647 H\n0.965381 0.277411 0.868232 H\n0.034835 0.222569 0.368286 H\n0.855359 0.885580 0.473594 H\n0.145309 0.614736 0.973540 H\n0.144670 0.114448 0.526393 H\n0.854655 0.386452 0.027088 H\n0.723538 0.921897 0.551771 H\n0.277075 0.578206 0.051965 H\n0.276513 0.078090 0.448236 H\n0.724606 0.423363 0.947893 H\n0.754227 0.515824 0.504199 H\n0.245860 0.984211 0.004230 H\n0.245786 0.484185 0.495820 H\n0.755046 0.015010 0.995313 H\n0.456756 0.668490 0.950637 H\n0.543247 0.829772 0.450188 H\n0.543160 0.329624 0.049898 H\n0.456763 0.170284 0.549861 H\n0.775224 0.574339 0.655886 H\n0.224968 0.925783 0.155942 H\n0.224718 0.425561 0.344133 H\n0.775168 0.074161 0.844016 H\n0.752939 0.289089 0.689814 O\n0.246990 0.211036 0.189706 O\n0.247146 0.710966 0.310222 O\n0.753230 0.788886 0.810967 O\n0.953969 0.069229 0.719242 O\n0.045630 0.430655 0.219485 O\n0.046036 0.930851 0.280664 O\n0.953848 0.569180 0.780492 O\n0.756809 0.439518 0.453109 O\n0.243072 0.060523 0.953137 O\n0.243241 0.560484 0.546908 O\n0.754913 0.939138 0.046856 O\n0.930591 0.659990 0.137669 O\n0.070632 0.840109 0.637382 O\n0.070598 0.340097 0.862377 O\n0.929362 0.160161 0.362321 O\n0.949159 0.198324 0.561570 O\n0.050184 0.302068 0.061633 O\n0.050751 0.801729 0.438322 O\n0.953440 0.698721 0.938364 O\n0.755244 0.643991 0.603880 O\n0.244718 0.856531 0.103728 O\n0.244812 0.356102 0.396202 O\n0.755478 0.143185 0.896376 O\n0.748258 0.985315 0.279240 O\n0.251721 0.514688 0.779297 O\n0.251782 0.014967 0.720474 O\n0.748088 0.486080 0.220063 O\n0.447701 0.335265 0.871825 O\n0.552294 0.164609 0.371792 O\n0.549030 0.664939 0.128511 O\n0.447695 0.835557 0.627927 O\n0.060558 0.352272 0.694730 O\n0.939523 0.147513 0.194655 O\n0.939448 0.647802 0.305143 O\n0.060625 0.852455 0.804807 O\n0.745213 0.939230 0.487317 O\n0.255214 0.560472 0.987498 O\n0.254827 0.060838 0.512696 O\n0.743194 0.437650 0.012921 O\n0.569100 0.707459 0.931075 O\n0.429403 0.793609 0.431192 O\n0.429379 0.293504 0.068981 O\n0.570570 0.206521 0.568848 O\n0.561339 0.074276 0.716830 O\n0.438885 0.425412 0.217229 O\n0.438854 0.925621 0.283156 O\n0.561375 0.574111 0.783214 O\n0.454709 0.341688 0.697291 O\n0.545106 0.158152 0.197298 O\n0.545335 0.658262 0.302963 O\n0.454895 0.841591 0.802291 O\n",
"nsites": 104,
"nelements": 6,
"elements": [
"Mg",
"Co",
"B",
"P",
"H",
"O"
],
"chemical_system": "B-Co-H-Mg-O-P",
"density": 2.252064681251642,
"density_atomic": 0.10602284606107443,
"volume": 980.9206587426528,
"volume_molar": 5.680040655134788,
"formula_full": "Mg3 Co1 B8 P8 H32 O52",
"formula_reduced": "Mg3CoB8P8(H8O13)4",
"formula_anonymous": "AB3C8D8E32F52",
"energy": -691.98105216,
"energy_per_atom": -6.653663963076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -654.61905216,
"band_gap": 3.5011,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.999985,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.873000Z",
"spacegroup": 1
},
{
"id": "mp-1196314",
"created_at": "2022-09-04T14:41:05.810012Z",
"structure_string": "Cu2 H48 C18 S6 I2 N12\n1.0\n8.230026 0.000000 0.000000\n1.269376 10.518642 0.000000\n2.189665 4.405824 12.262728\nCu H C S I N\n2 48 18 6 2 12\ndirect\n0.841505 0.603225 0.461449 Cu\n0.158495 0.396775 0.538551 Cu\n0.991240 0.388890 0.734357 H\n0.008760 0.611110 0.265643 H\n0.925662 0.685508 0.802218 H\n0.074338 0.314492 0.197782 H\n0.565006 0.690434 0.366465 H\n0.434994 0.309566 0.633535 H\n0.563732 0.985613 0.139222 H\n0.436268 0.014387 0.860778 H\n0.715527 0.828082 0.506770 H\n0.284473 0.171918 0.493230 H\n0.497819 0.764010 0.767661 H\n0.502181 0.235990 0.232339 H\n0.790187 0.507367 0.887957 H\n0.209813 0.492633 0.112043 H\n0.863219 0.336264 0.909437 H\n0.136781 0.663736 0.090563 H\n0.992812 0.449402 0.924391 H\n0.007188 0.550598 0.075609 H\n0.003010 0.864666 0.583590 H\n0.996990 0.135334 0.416410 H\n0.990197 0.895668 0.709758 H\n0.009803 0.104332 0.290242 H\n0.179867 0.830417 0.653366 H\n0.820133 0.169583 0.346634 H\n0.431072 0.788957 0.165064 H\n0.568928 0.211043 0.834936 H\n0.322396 0.715752 0.298017 H\n0.677604 0.284248 0.701983 H\n0.339391 0.893756 0.242624 H\n0.660609 0.106244 0.757376 H\n0.925790 0.992495 0.121476 H\n0.074210 0.007505 0.878524 H\n0.790434 0.082651 0.023189 H\n0.209566 0.917349 0.976811 H\n0.800966 0.135552 0.136081 H\n0.199034 0.864448 0.863919 H\n0.669713 0.922944 0.690630 H\n0.330287 0.077056 0.309370 H\n0.686132 0.023197 0.550188 H\n0.313868 0.976803 0.449812 H\n0.489453 0.973801 0.623434 H\n0.510547 0.026199 0.376566 H\n0.519642 0.484407 0.830499 H\n0.480358 0.515593 0.169501 H\n0.368791 0.586298 0.885710 H\n0.631209 0.413702 0.114290 H\n0.328168 0.534728 0.777720 H\n0.671832 0.465272 0.222280 H\n0.010161 0.588328 0.691965 C\n0.989839 0.411672 0.308035 C\n0.899495 0.440416 0.876784 C\n0.100505 0.559584 0.123216 C\n0.044570 0.828540 0.664265 C\n0.955430 0.171460 0.335735 C\n0.685402 0.848231 0.258084 C\n0.314598 0.151769 0.741916 C\n0.404081 0.795038 0.247836 C\n0.595919 0.204962 0.752164 C\n0.805226 0.047324 0.109893 C\n0.194774 0.952676 0.890107 C\n0.584154 0.702273 0.638473 C\n0.415846 0.297727 0.361527 C\n0.621532 0.940740 0.613384 C\n0.378468 0.059260 0.386616 C\n0.423427 0.567028 0.810645 C\n0.576573 0.432972 0.189355 C\n0.089119 0.605491 0.558463 S\n0.910881 0.394509 0.441537 S\n0.863322 0.806147 0.320218 S\n0.136678 0.193853 0.679782 S\n0.618007 0.568326 0.592176 S\n0.381993 0.431674 0.407824 S\n0.690904 0.792586 0.935006 I\n0.309096 0.207414 0.064994 I\n0.964085 0.468090 0.762468 N\n0.035915 0.531910 0.237532 N\n0.992232 0.694009 0.727575 N\n0.007768 0.305991 0.272425 N\n0.554394 0.772603 0.297909 N\n0.445606 0.227397 0.702091 N\n0.673511 0.959174 0.170074 N\n0.326489 0.040826 0.829926 N\n0.648562 0.822062 0.580279 N\n0.351438 0.177938 0.419721 N\n0.490144 0.691897 0.734419 N\n0.509856 0.308103 0.265581 N\n",
"nsites": 88,
"nelements": 6,
"elements": [
"Cu",
"H",
"C",
"S",
"I",
"N"
],
"chemical_system": "C-Cu-H-I-N-S",
"density": 1.5735312885949921,
"density_atomic": 0.08289621387318095,
"volume": 1061.5683863997347,
"volume_molar": 7.264675283255991,
"formula_full": "Cu2 H48 C18 S6 I2 N12",
"formula_reduced": "CuH24C9S3IN6",
"formula_anonymous": "ABC3D6E9F24",
"energy": -487.80738493,
"energy_per_atom": -5.543265737840909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -479.69938493,
"band_gap": 2.6997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2753279,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.684000Z",
"spacegroup": 2
},
{
"id": "mp-1235768",
"created_at": "2022-09-04T14:41:18.773816Z",
"structure_string": "Ba6 Li1 Nb2 Ir1 Cl2 O12\n1.0\n6.251701 -0.156543 0.395256\n-3.261066 5.334494 -0.395589\n0.937768 -0.541750 14.956773\nBa Li Nb Ir Cl O\n6 1 2 1 2 12\ndirect\n0.308356 0.691846 0.360828 Ba\n0.337203 0.662942 0.783338 Ba\n0.693330 0.306765 0.632931 Ba\n0.614543 0.385715 0.902390 Ba\n0.342335 0.658630 0.083723 Ba\n0.655760 0.345067 0.212269 Ba\n0.803668 0.198805 0.001863 Li\n0.984893 0.015344 0.812669 Nb\n0.016819 0.983647 0.183622 Nb\n0.018030 0.982639 0.000992 Ir\n0.677955 0.322912 0.424270 Cl\n0.319116 0.680902 0.575509 Cl\n0.137003 0.304955 0.927477 O\n0.307831 0.199378 0.746886 O\n0.198103 0.304844 0.249500 O\n0.800613 0.692612 0.746710 O\n0.824005 0.176624 0.771403 O\n0.880852 0.660512 0.072450 O\n0.172239 0.825716 0.233661 O\n0.339590 0.119278 0.072726 O\n0.871184 0.132615 0.106370 O\n0.695890 0.864203 0.927509 O\n0.693993 0.802513 0.248633 O\n0.140023 0.858619 0.886557 O\n",
"nsites": 24,
"nelements": 6,
"elements": [
"Ba",
"Li",
"Nb",
"Ir",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-Ir-Li-Nb-O",
"density": 5.002042006724813,
"density_atomic": 0.04911920936769078,
"volume": 488.6072131239661,
"volume_molar": 12.260255890766013,
"formula_full": "Ba6 Li1 Nb2 Ir1 Cl2 O12",
"formula_reduced": "Ba6LiNb2Ir(ClO6)2",
"formula_anonymous": "ABC2D2E6F12",
"energy": -173.35274868000002,
"energy_per_atom": -7.223031195000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.88074868,
"band_gap": 1.5303999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.216000Z",
"spacegroup": 8
},
{
"id": "mp-698354",
"created_at": "2022-09-04T14:41:05.204357Z",
"structure_string": "P6 H36 Os2 C12 S12 O12\n1.0\n5.692451 7.178258 0.000000\n-5.692451 7.178258 0.000000\n0.000000 1.674000 13.067111\nP H Os C S O\n6 36 2 12 12 12\ndirect\n0.648694 0.709834 0.649234 P\n0.290166 0.351306 0.850766 P\n0.351306 0.290166 0.350766 P\n0.709834 0.648694 0.149234 P\n0.066083 0.933917 0.750000 P\n0.933917 0.066083 0.250000 P\n0.696244 0.080452 0.658787 H\n0.919548 0.303756 0.841213 H\n0.303756 0.919548 0.341213 H\n0.080452 0.696244 0.158787 H\n0.596998 0.981698 0.756805 H\n0.018302 0.403002 0.743195 H\n0.403002 0.018302 0.243195 H\n0.981698 0.596998 0.256805 H\n0.524354 0.033094 0.632889 H\n0.966906 0.475646 0.867111 H\n0.475646 0.966906 0.367111 H\n0.033094 0.524354 0.132889 H\n0.889805 0.408583 0.526819 H\n0.591417 0.110195 0.973181 H\n0.110195 0.591417 0.473181 H\n0.408583 0.889805 0.026819 H\n0.689671 0.459192 0.521655 H\n0.540808 0.310329 0.978345 H\n0.310329 0.540808 0.478345 H\n0.459192 0.689671 0.021655 H\n0.769201 0.389402 0.641651 H\n0.610598 0.230799 0.858349 H\n0.230799 0.610598 0.358349 H\n0.389402 0.769201 0.141651 H\n0.071728 0.202744 0.539015 H\n0.797256 0.928272 0.960985 H\n0.928272 0.797256 0.460985 H\n0.202744 0.071728 0.039015 H\n0.144029 0.004460 0.535075 H\n0.995540 0.855971 0.964925 H\n0.855971 0.995540 0.464925 H\n0.004460 0.144029 0.035075 H\n0.231182 0.112610 0.608403 H\n0.887390 0.768818 0.891597 H\n0.768818 0.887390 0.391597 H\n0.112610 0.231182 0.108403 H\n0.336645 0.663355 0.750000 Os\n0.663355 0.336645 0.250000 Os\n0.626562 0.997124 0.674262 C\n0.002876 0.373438 0.825738 C\n0.373438 0.002876 0.325738 C\n0.997124 0.626562 0.174262 C\n0.782955 0.456223 0.568712 C\n0.543777 0.217045 0.931288 C\n0.217045 0.543777 0.431288 C\n0.456223 0.782955 0.068712 C\n0.124614 0.100036 0.582618 C\n0.899964 0.875386 0.917382 C\n0.875386 0.899964 0.417382 C\n0.100036 0.124614 0.082618 C\n0.601198 0.629997 0.793117 S\n0.370003 0.398802 0.706883 S\n0.398802 0.370003 0.206883 S\n0.629997 0.601198 0.293117 S\n0.451583 0.732353 0.585259 S\n0.267647 0.548417 0.914741 S\n0.548417 0.267647 0.414741 S\n0.732353 0.451583 0.085259 S\n0.268141 0.908119 0.809002 S\n0.091881 0.731859 0.690998 S\n0.731859 0.091881 0.190998 S\n0.908119 0.268141 0.309002 S\n0.716845 0.858141 0.637123 O\n0.141859 0.283155 0.862877 O\n0.283155 0.141859 0.362877 O\n0.858141 0.716845 0.137123 O\n0.789357 0.608074 0.587451 O\n0.391926 0.210643 0.912549 O\n0.210643 0.391926 0.412549 O\n0.608074 0.789357 0.087451 O\n0.020514 0.078642 0.670751 O\n0.921358 0.979486 0.829249 O\n0.979486 0.921358 0.329249 O\n0.078642 0.020514 0.170751 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"P",
"H",
"Os",
"C",
"S",
"O"
],
"chemical_system": "C-H-O-Os-P-S",
"density": 2.0579825777745655,
"density_atomic": 0.07491383782327109,
"volume": 1067.8934937057645,
"volume_molar": 8.038756169730359,
"formula_full": "P6 H36 Os2 C12 S12 O12",
"formula_reduced": "P3H18OsC6(SO)6",
"formula_anonymous": "AB3C6D6E6F18",
"energy": -447.72838134,
"energy_per_atom": -5.59660476675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -433.44838134,
"band_gap": 0.2296,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9995074,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.603000Z",
"spacegroup": 15
},
{
"id": "mp-603946",
"created_at": "2022-09-04T14:41:20.872274Z",
"structure_string": "Ag2 Mo8 H44 C16 N6 O30\n1.0\n10.207401 0.000000 0.000000\n-3.699102 -10.080701 0.000000\n-4.980698 0.857679 -10.945889\nAg Mo H C N O\n2 8 44 16 6 30\ndirect\n0.485984 0.969766 0.620899 Ag\n0.514016 0.030234 0.379101 Ag\n0.703187 0.752866 0.577691 Mo\n0.719232 0.820724 0.308905 Mo\n0.087349 0.934573 0.315837 Mo\n0.912651 0.065427 0.684163 Mo\n0.296813 0.247134 0.422309 Mo\n0.069574 0.873192 0.578943 Mo\n0.280768 0.179276 0.691095 Mo\n0.930426 0.126808 0.421057 Mo\n0.930673 0.510048 0.157978 H\n0.397128 0.700946 0.734914 H\n0.047811 0.735751 0.896014 H\n0.660153 0.341472 0.671754 H\n0.621476 0.433492 0.168498 H\n0.707579 0.278597 0.087110 H\n0.905372 0.584692 0.272178 H\n0.162212 0.474526 0.487481 H\n0.627695 0.532221 0.978791 H\n0.364081 0.896888 0.904234 H\n0.468783 0.820444 0.032138 H\n0.197240 0.334312 0.993161 H\n0.094628 0.415308 0.727822 H\n0.288048 0.446296 0.127683 H\n0.339847 0.658528 0.328246 H\n0.556977 0.441218 0.283673 H\n0.711952 0.553704 0.872317 H\n0.327214 0.926347 0.087123 H\n0.837788 0.525474 0.512519 H\n0.912017 0.419369 0.285391 H\n0.308098 0.630043 0.496629 H\n0.069327 0.489952 0.842022 H\n0.742529 0.242413 0.906716 H\n0.881438 0.087662 0.109289 H\n0.952189 0.264249 0.103986 H\n0.372305 0.467779 0.021209 H\n0.691902 0.369957 0.503371 H\n0.785269 0.861631 0.957511 H\n0.087983 0.580631 0.714609 H\n0.292421 0.721403 0.912890 H\n0.802760 0.665688 0.006839 H\n0.378524 0.566508 0.831502 H\n0.870306 0.372521 0.510460 H\n0.129694 0.627479 0.489540 H\n0.672786 0.073653 0.912877 H\n0.052605 0.841717 0.006745 H\n0.443023 0.558782 0.716327 H\n0.602872 0.299054 0.265086 H\n0.531217 0.179556 0.967862 H\n0.257471 0.757587 0.093284 H\n0.635919 0.103112 0.095766 H\n0.947395 0.158283 0.993255 H\n0.118562 0.912338 0.890711 H\n0.214731 0.138369 0.042489 H\n0.041935 0.481896 0.744164 C\n0.815733 0.424341 0.543392 C\n0.692359 0.606758 0.935197 C\n0.782884 0.381195 0.733745 C\n0.553627 0.373979 0.217449 C\n0.645126 0.182203 0.033450 C\n0.665744 0.824914 0.888195 C\n0.354874 0.817797 0.966550 C\n0.110681 0.831282 0.951068 C\n0.446373 0.626021 0.782551 C\n0.334256 0.175086 0.111805 C\n0.184267 0.575659 0.456608 C\n0.958065 0.518104 0.255836 C\n0.217116 0.618805 0.266255 C\n0.307641 0.393242 0.064803 C\n0.889319 0.168718 0.048932 C\n0.875991 0.428576 0.676494 N\n0.124009 0.571424 0.323506 N\n0.395520 0.307606 0.130653 N\n0.604480 0.692394 0.869347 N\n0.731727 0.164937 0.965890 N\n0.268273 0.835063 0.034110 N\n0.548512 0.812962 0.527765 O\n0.434824 0.121820 0.733372 O\n0.826899 0.380012 0.847962 O\n0.258760 0.900266 0.380318 O\n0.009951 0.143660 0.830097 O\n0.645676 0.607299 0.641991 O\n0.871104 0.991037 0.290146 O\n0.565176 0.878180 0.266628 O\n0.061430 0.255554 0.376154 O\n0.972799 0.807556 0.404806 O\n0.677580 0.691798 0.419190 O\n0.938570 0.744446 0.623846 O\n0.164580 0.115798 0.282668 O\n0.322420 0.308202 0.580810 O\n0.173101 0.619988 0.152038 O\n0.354324 0.392701 0.358009 O\n0.451488 0.187038 0.472235 O\n0.234731 0.832442 0.631623 O\n0.401841 0.093998 0.163537 O\n0.598159 0.906002 0.836463 O\n0.027201 0.192444 0.595194 O\n0.128896 0.008963 0.709854 O\n0.677944 0.723278 0.183088 O\n0.856955 0.948318 0.501982 O\n0.765269 0.167558 0.368377 O\n0.322056 0.276722 0.816912 O\n0.143045 0.051682 0.498018 O\n0.741240 0.099734 0.619682 O\n0.990049 0.856340 0.169903 O\n0.835420 0.884202 0.717332 O\n",
"nsites": 106,
"nelements": 6,
"elements": [
"Ag",
"Mo",
"H",
"C",
"N",
"O"
],
"chemical_system": "Ag-C-H-Mo-N-O",
"density": 2.6298931437877755,
"density_atomic": 0.09411284790149446,
"volume": 1126.3074315947545,
"volume_molar": 6.398850841601586,
"formula_full": "Ag2 Mo8 H44 C16 N6 O30",
"formula_reduced": "AgMo4H22C8(NO5)3",
"formula_anonymous": "AB3C4D8E15F22",
"energy": -675.98010492,
"energy_per_atom": -6.377170801132076,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -629.75410492,
"band_gap": 1.9177,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.016828,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.164000Z",
"spacegroup": 2
},
{
"id": "mp-696851",
"created_at": "2022-09-04T14:43:59.732853Z",
"structure_string": "Zn2 H24 C4 S4 N12 O16\n1.0\n-4.871029 4.871029 7.328757\n4.871029 -4.871029 7.328757\n4.871029 4.871029 -7.328757\nZn H C S N O\n2 24 4 4 12 16\ndirect\n0.750000 0.250000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.510182 0.128166 0.986146 H\n0.239818 0.725965 0.117984 H\n0.142019 0.524035 0.013854 H\n0.607981 0.121834 0.882016 H\n0.475965 0.489818 0.617984 H\n0.274035 0.392019 0.513854 H\n0.871834 0.857981 0.382016 H\n0.878166 0.760182 0.486146 H\n0.132051 0.127842 0.639888 H\n0.617949 0.757836 0.495791 H\n0.487955 0.492164 0.360112 H\n0.262045 0.122158 0.504209 H\n0.507836 0.867949 0.995791 H\n0.242164 0.737955 0.860112 H\n0.872158 0.512045 0.004209 H\n0.877842 0.382051 0.139888 H\n0.231667 0.104050 0.829146 H\n0.518333 0.847479 0.372383 H\n0.274904 0.402521 0.170854 H\n0.475096 0.145950 0.627617 H\n0.597479 0.768333 0.872383 H\n0.152521 0.524904 0.670854 H\n0.895950 0.725096 0.127617 H\n0.854050 0.481667 0.329146 H\n0.369437 0.125000 0.744437 C\n0.380563 0.625000 0.255563 C\n0.375000 0.630563 0.755563 C\n0.875000 0.619437 0.244437 C\n0.375000 0.083468 0.208468 S\n0.875000 0.166532 0.791532 S\n0.833468 0.625000 0.708468 S\n0.916532 0.125000 0.291532 S\n0.506706 0.125000 0.881706 N\n0.243294 0.625000 0.118294 N\n0.375000 0.493294 0.618294 N\n0.875000 0.756706 0.381706 N\n0.233940 0.120885 0.739023 N\n0.516060 0.755083 0.386944 N\n0.381862 0.494917 0.260977 N\n0.368138 0.129115 0.613056 N\n0.505083 0.766060 0.886944 N\n0.244917 0.631862 0.760977 N\n0.879115 0.618138 0.113056 N\n0.870885 0.483940 0.239023 N\n0.517916 0.237890 0.392126 O\n0.232084 0.124210 0.219974 O\n0.845765 0.125790 0.607874 O\n0.904235 0.012110 0.780026 O\n0.874210 0.482084 0.719974 O\n0.875790 0.095765 0.107874 O\n0.762110 0.154235 0.280026 O\n0.987890 0.767916 0.892126 O\n0.404231 0.938932 0.210602 O\n0.345769 0.056371 0.034701 O\n0.728330 0.193629 0.789398 O\n0.021670 0.311068 0.965299 O\n0.806371 0.595769 0.534701 O\n0.943629 0.978330 0.289398 O\n0.061068 0.271670 0.465299 O\n0.688932 0.654231 0.710602 O\n",
"nsites": 62,
"nelements": 6,
"elements": [
"Zn",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S-Zn",
"density": 1.8033668312331694,
"density_atomic": 0.08913739662689003,
"volume": 695.5554273086824,
"volume_molar": 6.756020467152957,
"formula_full": "Zn2 H24 C4 S4 N12 O16",
"formula_reduced": "ZnH12C2S2(N3O4)2",
"formula_anonymous": "AB2C2D6E8F12",
"energy": -378.98561628,
"energy_per_atom": -6.11267123032258,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -363.66161628,
"band_gap": 4.6106,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000372,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:10.387000Z",
"spacegroup": 122
},
{
"id": "mp-757387",
"created_at": "2022-09-04T14:43:58.850300Z",
"structure_string": "Na2 Ni6 P8 H16 N2 O32\n1.0\n4.031047 9.598275 0.000000\n-4.031047 9.598275 0.000000\n0.000000 2.932428 8.717434\nNa Ni P H N O\n2 6 8 16 2 32\ndirect\n0.539131 0.460869 0.250000 Na\n0.460869 0.539131 0.750000 Na\n0.203516 0.426457 0.432039 Ni\n0.426457 0.203516 0.932039 Ni\n0.000000 0.500000 0.000000 Ni\n0.573543 0.796484 0.067961 Ni\n0.500000 0.000000 0.500000 Ni\n0.796484 0.573543 0.567961 Ni\n0.214326 0.585008 0.086307 P\n0.847772 0.752907 0.242026 P\n0.585008 0.214326 0.586307 P\n0.752907 0.847772 0.742026 P\n0.247093 0.152228 0.257974 P\n0.414992 0.785674 0.413693 P\n0.152228 0.247093 0.757974 P\n0.785674 0.414992 0.913693 P\n0.886324 0.106461 0.343385 H\n0.993965 0.913243 0.275428 H\n0.106461 0.886324 0.843385 H\n0.646904 0.225421 0.006795 H\n0.913243 0.993965 0.775428 H\n0.639169 0.082471 0.122269 H\n0.225421 0.646904 0.506795 H\n0.082471 0.639169 0.622269 H\n0.917529 0.360831 0.377731 H\n0.774579 0.353096 0.493205 H\n0.360831 0.917529 0.877731 H\n0.086757 0.006035 0.224572 H\n0.353096 0.774579 0.993205 H\n0.893539 0.113676 0.156615 H\n0.006035 0.086757 0.724572 H\n0.113676 0.893539 0.656615 H\n0.967508 0.032492 0.250000 N\n0.032492 0.967508 0.750000 N\n0.673989 0.277486 0.466578 O\n0.277486 0.673989 0.966578 O\n0.309643 0.490037 0.229635 O\n0.001626 0.759346 0.139657 O\n0.631876 0.139932 0.013113 O\n0.695418 0.939473 0.294749 O\n0.490037 0.309643 0.729635 O\n0.215700 0.464429 0.019698 O\n0.942533 0.597239 0.371691 O\n0.759346 0.001626 0.639657 O\n0.139932 0.631876 0.513113 O\n0.290218 0.199775 0.368246 O\n0.939473 0.695418 0.794749 O\n0.800225 0.709782 0.131754 O\n0.464429 0.215700 0.519698 O\n0.597239 0.942533 0.871691 O\n0.402761 0.057467 0.128309 O\n0.535571 0.784300 0.480302 O\n0.199775 0.290218 0.868246 O\n0.060527 0.304582 0.205251 O\n0.709782 0.800225 0.631754 O\n0.860068 0.368124 0.486887 O\n0.240654 0.998374 0.360343 O\n0.057467 0.402761 0.628309 O\n0.784300 0.535571 0.980302 O\n0.509963 0.690357 0.270365 O\n0.304582 0.060527 0.705251 O\n0.368124 0.860068 0.986887 O\n0.998374 0.240654 0.860343 O\n0.690357 0.509963 0.770365 O\n0.722514 0.326011 0.033422 O\n0.326011 0.722514 0.533422 O\n",
"nsites": 66,
"nelements": 6,
"elements": [
"Na",
"Ni",
"P",
"H",
"N",
"O"
],
"chemical_system": "H-N-Na-Ni-O-P",
"density": 2.958982362592725,
"density_atomic": 0.09783949925378281,
"volume": 674.5741801969434,
"volume_molar": 6.155122221526664,
"formula_full": "Na2 Ni6 P8 H16 N2 O32",
"formula_reduced": "NaNi3P4H8NO16",
"formula_anonymous": "ABC3D4E8F16",
"energy": -435.30756567,
"energy_per_atom": -6.595569176818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -397.35556567,
"band_gap": 1.0008000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0004918,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.153000Z",
"spacegroup": 15
},
{
"id": "mp-684810",
"created_at": "2022-09-04T14:44:07.263535Z",
"structure_string": "Ba1 Sm5 Al3 Si9 N20 O1\n1.0\n6.072953 0.000000 0.000000\n0.008926 9.562625 0.000000\n0.015408 4.702237 8.429942\nBa Sm Al Si N O\n1 5 3 9 20 1\ndirect\n0.000172 0.004796 0.997889 Ba\n0.498766 0.755553 0.996819 Sm\n0.496286 0.330934 0.330517 Sm\n0.501506 0.000309 0.245455 Sm\n0.506146 0.663899 0.672311 Sm\n0.498595 0.244543 0.758088 Sm\n0.986030 0.178220 0.283482 Al\n0.016041 0.718072 0.818736 Al\n0.015441 0.465781 0.716576 Al\n0.741160 0.392972 0.990249 Si\n0.983930 0.527503 0.186162 Si\n0.747640 0.613530 0.395029 Si\n0.984696 0.288682 0.523185 Si\n0.745490 0.990330 0.614804 Si\n0.254487 0.012311 0.604702 Si\n0.018242 0.809775 0.476821 Si\n0.250410 0.604173 0.384252 Si\n0.256959 0.380263 0.014403 Si\n0.997018 0.507701 0.008897 N\n0.498313 0.488069 0.002491 N\n0.785813 0.651506 0.200228 N\n0.244335 0.577398 0.219215 N\n0.771969 0.199137 0.140685 N\n0.263060 0.216846 0.200614 N\n0.905995 0.337016 0.332744 N\n0.244660 0.208185 0.570505 N\n0.001212 0.991948 0.492520 N\n0.786992 0.154823 0.643887 N\n0.500785 0.005552 0.511203 N\n0.208799 0.799522 0.346807 N\n0.756391 0.776656 0.426885 N\n0.225358 0.867744 0.799980 N\n0.498329 0.517008 0.480954 N\n0.738552 0.805488 0.780696 N\n0.104479 0.670287 0.662468 N\n0.997425 0.484984 0.506997 N\n0.737901 0.419952 0.800653 N\n0.223178 0.338610 0.861545 N\n0.507439 0.999920 0.000545 O\n",
"nsites": 39,
"nelements": 6,
"elements": [
"Ba",
"Sm",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-Ba-N-O-Si-Sm",
"density": 5.152262165094041,
"density_atomic": 0.07966415890888019,
"volume": 489.5551592355123,
"volume_molar": 7.559410458206331,
"formula_full": "Ba1 Sm5 Al3 Si9 N20 O1",
"formula_reduced": "BaSm5Al3Si9N20O",
"formula_anonymous": "ABC3D5E9F20",
"energy": -318.20604966,
"energy_per_atom": -8.159129478461539,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.29904966,
"band_gap": 2.759999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011622,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.179000Z",
"spacegroup": 1
}
]
}