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=12179",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=12177",
"results": [
{
"id": "mp-1200090",
"created_at": "2022-09-04T14:47:09.783436Z",
"structure_string": "Na7 Ti1 Nb2 Si4 P2 O29 F1\n1.0\n5.545385 0.000000 0.000000\n-0.056632 7.279744 0.000000\n-1.416760 -0.558855 14.645856\nNa Ti Nb Si P O F\n7 1 2 4 2 29 1\ndirect\n0.376161 0.124274 0.442074 Na\n0.873629 0.385262 0.441591 Na\n0.381946 0.652364 0.439905 Na\n0.169122 0.871033 0.196807 Na\n0.690750 0.379938 0.078038 Na\n0.576496 0.887531 0.675337 Na\n0.042123 0.864913 0.837454 Na\n0.901433 0.886847 0.432327 Ti\n0.178000 0.375662 0.229249 Nb\n0.569763 0.395139 0.652409 Nb\n0.691495 0.663415 0.246994 Si\n0.677547 0.088795 0.253726 Si\n0.066643 0.683837 0.626276 Si\n0.058009 0.106113 0.633992 Si\n0.566417 0.624530 0.877285 P\n0.184465 0.149958 0.003081 P\n0.926388 0.575439 0.201633 O\n0.671254 0.875614 0.208575 O\n0.714074 0.675132 0.357872 O\n0.414057 0.171851 0.217211 O\n0.032566 0.092074 0.522889 O\n0.711878 0.086567 0.364416 O\n0.312287 0.208342 0.674316 O\n0.200246 0.393732 0.351038 O\n0.075382 0.895041 0.675547 O\n0.895097 0.197415 0.210570 O\n0.033211 0.690754 0.515769 O\n0.442287 0.555979 0.203407 O\n0.110318 0.966728 0.044338 O\n0.133454 0.886902 0.362595 O\n0.819850 0.193785 0.676811 O\n0.546793 0.378454 0.530241 O\n0.122651 0.318500 0.063783 O\n0.328312 0.597634 0.661485 O\n0.466146 0.149405 0.997873 O\n0.051781 0.154351 0.904055 O\n0.698840 0.609436 0.975843 O\n0.624484 0.447773 0.818537 O\n0.840082 0.582394 0.666742 O\n0.636999 0.796023 0.829858 O\n0.284658 0.628196 0.885559 O\n0.117088 0.618711 0.011319 O\n0.051562 0.383982 0.814589 O\n0.633212 0.155776 0.869673 O\n0.710546 0.897125 0.043506 O\n0.596697 0.887373 0.517102 F\n",
"nsites": 46,
"nelements": 7,
"elements": [
"Na",
"Ti",
"Nb",
"Si",
"P",
"O",
"F"
],
"chemical_system": "F-Na-Nb-O-P-Si-Ti",
"density": 2.95428355281523,
"density_atomic": 0.07780280619271074,
"volume": 591.2383145417921,
"volume_molar": 7.74026163668658,
"formula_full": "Na7 Ti1 Nb2 Si4 P2 O29 F1",
"formula_reduced": "Na7TiNb2Si4P2O29F",
"formula_anonymous": "ABC2D2E4F7G29",
"energy": -322.53057162,
"energy_per_atom": -7.011534165652174,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -302.14557162,
"band_gap": 0.2798,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0022939,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:58.712000Z",
"spacegroup": 1
},
{
"id": "mp-1223630",
"created_at": "2022-09-04T14:47:09.735767Z",
"structure_string": "K1 Ba1 Na2 Ti3 Fe1 Si4 O18\n1.0\n-5.389693 0.000000 0.000000\n-0.001191 -7.134547 0.000000\n1.170731 3.549400 10.246633\nK Ba Na Ti Fe Si O\n1 1 2 3 1 4 18\ndirect\n0.738204 0.719069 0.436334 K\n0.259689 0.279229 0.556774 Ba\n0.001155 0.002023 0.001407 Na\n0.500543 0.743992 0.000618 Na\n0.298407 0.865422 0.715921 Ti\n0.700658 0.149804 0.282966 Ti\n0.001765 0.503493 0.001376 Ti\n0.499594 0.277580 0.999581 Fe\n0.804208 0.580534 0.726715 Si\n0.790450 0.142216 0.723789 Si\n0.210689 0.422556 0.277626 Si\n0.195786 0.852555 0.275098 Si\n0.847763 0.646820 0.885808 O\n0.798626 0.221727 0.882899 O\n0.202697 0.343089 0.117617 O\n0.152895 0.760639 0.115061 O\n0.725741 0.501895 0.090664 O\n0.273196 0.408071 0.905288 O\n0.783907 0.331518 0.663599 O\n0.215786 0.668091 0.336563 O\n0.040842 0.644908 0.665952 O\n0.031474 0.021594 0.666109 O\n0.972773 0.351754 0.334707 O\n0.962696 0.984368 0.335478 O\n0.344635 0.977149 0.884289 O\n0.652578 0.095399 0.114279 O\n0.536502 0.647886 0.673499 O\n0.529165 0.016913 0.654508 O\n0.468055 0.359503 0.347433 O\n0.459521 0.980204 0.328041 O\n",
"nsites": 30,
"nelements": 7,
"elements": [
"K",
"Ba",
"Na",
"Ti",
"Fe",
"Si",
"O"
],
"chemical_system": "Ba-Fe-K-Na-O-Si-Ti",
"density": 3.4650177952660113,
"density_atomic": 0.0761394335836678,
"volume": 394.01396343504075,
"volume_molar": 7.909358497371028,
"formula_full": "K1 Ba1 Na2 Ti3 Fe1 Si4 O18",
"formula_reduced": "KBaNa2Ti3Fe(Si2O9)2",
"formula_anonymous": "ABCD2E3F4G18",
"energy": -241.19238085,
"energy_per_atom": -8.039746028333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -226.57038085,
"band_gap": 2.6507,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0014584,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.294000Z",
"spacegroup": 1
},
{
"id": "mp-1197294",
"created_at": "2022-09-04T14:44:52.098779Z",
"structure_string": "Al8 Si8 P8 H72 C24 N8 Cl48\n1.0\n0.000000 -13.321522 0.000000\n-14.560164 0.000000 7.095609\n-0.040760 0.000000 -16.889159\nAl Si P H C N Cl\n8 8 8 72 24 8 48\ndirect\n0.410224 0.376455 0.114335 Al\n0.910224 0.623545 0.385665 Al\n0.589776 0.623545 0.885665 Al\n0.089776 0.376455 0.614335 Al\n0.406815 0.861947 0.626373 Al\n0.906815 0.138053 0.873627 Al\n0.593185 0.138053 0.373627 Al\n0.093185 0.861947 0.126373 Al\n0.341985 0.157601 0.021068 Si\n0.841985 0.842399 0.478932 Si\n0.658015 0.842399 0.978932 Si\n0.158015 0.157601 0.521068 Si\n0.344338 0.780479 0.415584 Si\n0.844338 0.219521 0.084416 Si\n0.655662 0.219521 0.584416 Si\n0.155662 0.780479 0.915584 Si\n0.438098 0.250181 0.919546 P\n0.938098 0.749819 0.580454 P\n0.561902 0.749819 0.080454 P\n0.061902 0.250181 0.419546 P\n0.438049 0.663364 0.492678 P\n0.938049 0.336636 0.007322 P\n0.561951 0.336636 0.507322 P\n0.061951 0.663364 0.992678 P\n0.287909 0.005018 0.919283 H\n0.787909 0.994982 0.580717 H\n0.712091 0.994982 0.080717 H\n0.212091 0.005018 0.419283 H\n0.309621 0.067381 0.857792 H\n0.809621 0.932619 0.642208 H\n0.690379 0.932619 0.142208 H\n0.190379 0.067381 0.357792 H\n0.412788 0.020767 0.892488 H\n0.912788 0.979233 0.607512 H\n0.587212 0.979233 0.107512 H\n0.087212 0.020767 0.392488 H\n0.205415 0.250199 0.123083 H\n0.705415 0.749801 0.376917 H\n0.794585 0.749801 0.876917 H\n0.294585 0.250199 0.623083 H\n0.171261 0.214565 0.010293 H\n0.671261 0.785435 0.489707 H\n0.828739 0.785435 0.989707 H\n0.328739 0.214565 0.510293 H\n0.169084 0.134395 0.055730 H\n0.669084 0.865605 0.444270 H\n0.830916 0.865605 0.944270 H\n0.330916 0.134395 0.555730 H\n0.427088 0.189959 0.163900 H\n0.927088 0.810041 0.336100 H\n0.572912 0.810041 0.836100 H\n0.072912 0.189959 0.663900 H\n0.373398 0.078528 0.113000 H\n0.873398 0.921472 0.387000 H\n0.626602 0.921472 0.887000 H\n0.126602 0.078528 0.613000 H\n0.489258 0.100891 0.073182 H\n0.989258 0.899109 0.426818 H\n0.510742 0.899109 0.926818 H\n0.010742 0.100891 0.573182 H\n0.317211 0.613302 0.313428 H\n0.817211 0.386698 0.186572 H\n0.682789 0.386698 0.686572 H\n0.182789 0.613302 0.813428 H\n0.306021 0.686859 0.261802 H\n0.806021 0.313141 0.238198 H\n0.693979 0.313141 0.738198 H\n0.193979 0.686859 0.761802 H\n0.427183 0.656407 0.283741 H\n0.927183 0.343593 0.216259 H\n0.572817 0.343593 0.716259 H\n0.072817 0.656407 0.783741 H\n0.490312 0.852415 0.377963 H\n0.990312 0.147585 0.122037 H\n0.509688 0.147585 0.622037 H\n0.009688 0.852415 0.877963 H\n0.373555 0.890461 0.354977 H\n0.873555 0.109539 0.145023 H\n0.626445 0.109539 0.645023 H\n0.126445 0.890461 0.854977 H\n0.418875 0.936964 0.465205 H\n0.918875 0.063036 0.034795 H\n0.581125 0.063036 0.534795 H\n0.081125 0.936964 0.965205 H\n0.200959 0.874246 0.505589 H\n0.700959 0.125754 0.994411 H\n0.799041 0.125754 0.494411 H\n0.299041 0.874246 0.005589 H\n0.168619 0.809083 0.392210 H\n0.668619 0.190917 0.107790 H\n0.831381 0.190917 0.607790 H\n0.331381 0.809083 0.892210 H\n0.175593 0.753926 0.462560 H\n0.675593 0.246074 0.037440 H\n0.824407 0.246074 0.537440 H\n0.324407 0.753926 0.962560 H\n0.339414 0.054415 0.912007 C\n0.839414 0.945585 0.587993 C\n0.660586 0.945585 0.087993 C\n0.160586 0.054415 0.412007 C\n0.209807 0.193931 0.056440 C\n0.709807 0.806069 0.443560 C\n0.790193 0.806069 0.943560 C\n0.290193 0.193931 0.556440 C\n0.415596 0.130129 0.100410 C\n0.915596 0.869871 0.399590 C\n0.584404 0.869871 0.899590 C\n0.084404 0.130129 0.600410 C\n0.350676 0.673627 0.309940 C\n0.850676 0.326373 0.190060 C\n0.649324 0.326373 0.690060 C\n0.149324 0.673627 0.809940 C\n0.413980 0.874041 0.403206 C\n0.913980 0.125959 0.096794 C\n0.586020 0.125959 0.596794 C\n0.086020 0.874041 0.903206 C\n0.209832 0.807594 0.448075 C\n0.709832 0.192406 0.051925 C\n0.790168 0.192406 0.551925 C\n0.290168 0.807594 0.948075 C\n0.407691 0.255384 0.012225 N\n0.907691 0.744616 0.487775 N\n0.592309 0.744616 0.987775 N\n0.092309 0.255384 0.512225 N\n0.407704 0.762930 0.505914 N\n0.907704 0.237070 0.994086 N\n0.592296 0.237070 0.494086 N\n0.092296 0.762930 0.005914 N\n0.559037 0.431555 0.147246 Cl\n0.059037 0.568445 0.352754 Cl\n0.440963 0.568445 0.852754 Cl\n0.940963 0.431555 0.647246 Cl\n0.349827 0.367399 0.228219 Cl\n0.849827 0.632601 0.271781 Cl\n0.650173 0.632601 0.771781 Cl\n0.150173 0.367399 0.728219 Cl\n0.314813 0.463595 0.080823 Cl\n0.814813 0.536405 0.419177 Cl\n0.685187 0.536405 0.919177 Cl\n0.185187 0.463595 0.580823 Cl\n0.514897 0.358258 0.926208 Cl\n0.014897 0.641742 0.573792 Cl\n0.485103 0.641742 0.073792 Cl\n0.985103 0.358258 0.426208 Cl\n0.321467 0.241042 0.840770 Cl\n0.821467 0.758958 0.659230 Cl\n0.678533 0.758958 0.159230 Cl\n0.178533 0.241042 0.340770 Cl\n0.525539 0.144393 0.845639 Cl\n0.025539 0.855607 0.654361 Cl\n0.474461 0.855607 0.154361 Cl\n0.974461 0.144393 0.345639 Cl\n0.337596 0.983613 0.630640 Cl\n0.837596 0.016387 0.869360 Cl\n0.662404 0.016387 0.369360 Cl\n0.162404 0.983613 0.130640 Cl\n0.557273 0.896535 0.675065 Cl\n0.057273 0.103465 0.824935 Cl\n0.442727 0.103465 0.324935 Cl\n0.942727 0.896535 0.175065 Cl\n0.317022 0.815337 0.704748 Cl\n0.817022 0.184663 0.795252 Cl\n0.682978 0.184663 0.295252 Cl\n0.182978 0.815337 0.204748 Cl\n0.531028 0.594698 0.392583 Cl\n0.031028 0.405302 0.107417 Cl\n0.468972 0.405302 0.607417 Cl\n0.968972 0.594698 0.892583 Cl\n0.321731 0.577962 0.471945 Cl\n0.821731 0.422038 0.028055 Cl\n0.678269 0.422038 0.528055 Cl\n0.178269 0.577962 0.971945 Cl\n0.509836 0.660941 0.595107 Cl\n0.009836 0.339059 0.904893 Cl\n0.490164 0.339059 0.404893 Cl\n0.990164 0.660941 0.095107 Cl\n",
"nsites": 176,
"nelements": 7,
"elements": [
"Al",
"Si",
"P",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "Al-C-Cl-H-N-P-Si",
"density": 1.4495213635520043,
"density_atomic": 0.0536628891122941,
"volume": 3279.7339634790296,
"volume_molar": 11.222170217854213,
"formula_full": "Al8 Si8 P8 H72 C24 N8 Cl48",
"formula_reduced": "AlSiPH9C3NCl6",
"formula_anonymous": "ABCDE3F6G9",
"energy": -871.0751025,
"energy_per_atom": -4.949290355113636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -838.7151025,
"band_gap": 3.5842,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:44.031000Z",
"spacegroup": 14
},
{
"id": "mp-542553",
"created_at": "2022-09-04T14:43:08.714130Z",
"structure_string": "Cu6 As8 H36 C16 Br6 N4 O8\n1.0\n9.101670 6.092412 0.000000\n-9.101670 6.092412 0.000000\n0.000000 2.860913 10.913001\nCu As H C Br N O\n6 8 36 16 6 4 8\ndirect\n0.877907 0.122093 0.250000 Cu\n0.122093 0.877907 0.750000 Cu\n0.153283 0.457049 0.241702 Cu\n0.542951 0.846717 0.258298 Cu\n0.846717 0.542951 0.758298 Cu\n0.457049 0.153283 0.741702 Cu\n0.880138 0.253358 0.062222 As\n0.746642 0.119862 0.437778 As\n0.119862 0.746642 0.937778 As\n0.253358 0.880138 0.562222 As\n0.178493 0.483357 0.028198 As\n0.516643 0.821507 0.471802 As\n0.821507 0.516643 0.971802 As\n0.483357 0.178493 0.528198 As\n0.708424 0.123865 0.948138 H\n0.876135 0.291576 0.551862 H\n0.291576 0.876135 0.051862 H\n0.123865 0.708424 0.448138 H\n0.854796 0.252787 0.843379 H\n0.747213 0.145204 0.656621 H\n0.145204 0.747213 0.156621 H\n0.252787 0.854796 0.343379 H\n0.861141 0.097425 0.914495 H\n0.902575 0.138859 0.585505 H\n0.138859 0.902575 0.085505 H\n0.097425 0.861141 0.414495 H\n0.415276 0.497126 0.959117 H\n0.502874 0.584724 0.540883 H\n0.584724 0.502874 0.040883 H\n0.497126 0.415276 0.459117 H\n0.288758 0.337886 0.950154 H\n0.662114 0.711242 0.549846 H\n0.711242 0.662114 0.049846 H\n0.337886 0.288758 0.450154 H\n0.328224 0.485482 0.834545 H\n0.514518 0.671776 0.665455 H\n0.671776 0.514518 0.165455 H\n0.485482 0.328224 0.334545 H\n0.833505 0.607469 0.483188 H\n0.392531 0.166495 0.016812 H\n0.166495 0.392531 0.516812 H\n0.607469 0.833505 0.983188 H\n0.826469 0.655601 0.326236 H\n0.344399 0.173531 0.173764 H\n0.173531 0.344399 0.673764 H\n0.655601 0.826469 0.826236 H\n0.724399 0.486534 0.412273 H\n0.513466 0.275601 0.087727 H\n0.275601 0.513466 0.587727 H\n0.486534 0.724399 0.912273 H\n0.818934 0.172246 0.925845 C\n0.827754 0.181066 0.574155 C\n0.181066 0.827754 0.074155 C\n0.172246 0.818934 0.425845 C\n0.319211 0.447506 0.931880 C\n0.552494 0.680789 0.568120 C\n0.680789 0.552494 0.068120 C\n0.447506 0.319211 0.431880 C\n0.928376 0.530369 0.358153 C\n0.469631 0.071624 0.141847 C\n0.071624 0.469631 0.641847 C\n0.530369 0.928376 0.858153 C\n0.822535 0.572817 0.396772 C\n0.427183 0.177465 0.103228 C\n0.177465 0.427183 0.603228 C\n0.572817 0.822535 0.896772 C\n0.393218 0.606782 0.250000 Br\n0.606782 0.393218 0.750000 Br\n0.108630 0.211294 0.292008 Br\n0.788706 0.891370 0.207992 Br\n0.891370 0.788706 0.707992 Br\n0.211294 0.108630 0.792008 Br\n0.014820 0.496925 0.327305 N\n0.503075 0.985180 0.172695 N\n0.985180 0.503075 0.672695 N\n0.496925 0.014820 0.827305 N\n0.784741 0.357565 0.077248 O\n0.642435 0.215259 0.422752 O\n0.215259 0.642435 0.922752 O\n0.357565 0.784741 0.577248 O\n0.041028 0.373720 0.965361 O\n0.626280 0.958972 0.534639 O\n0.958972 0.626280 0.034639 O\n0.373720 0.041028 0.465361 O\n",
"nsites": 84,
"nelements": 7,
"elements": [
"Cu",
"As",
"H",
"C",
"Br",
"N",
"O"
],
"chemical_system": "As-Br-C-Cu-H-N-O",
"density": 2.569202916478781,
"density_atomic": 0.06940563713249744,
"volume": 1210.2763330252483,
"volume_molar": 8.676731471398432,
"formula_full": "Cu6 As8 H36 C16 Br6 N4 O8",
"formula_reduced": "Cu3As4H18C8Br3(NO2)2",
"formula_anonymous": "A2B3C3D4E4F8G18",
"energy": -449.696832,
"energy_per_atom": -5.353533714285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -439.552832,
"band_gap": 2.8057000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024197,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.632000Z",
"spacegroup": 15
},
{
"id": "mp-561052",
"created_at": "2022-09-04T14:42:15.516934Z",
"structure_string": "Ba4 Na2 Ca1 Ti3 Si4 S2 O26\n1.0\n-5.497234 0.000000 0.000000\n-0.002657 -7.210024 0.000000\n1.245490 2.301322 14.772664\nBa Na Ca Ti Si S O\n4 2 1 3 4 2 26\ndirect\n0.416179 0.169468 0.617473 Ba\n0.932294 0.706787 0.704955 Ba\n0.002606 0.994401 0.018150 Ba\n0.482479 0.457452 0.930402 Ba\n0.709112 0.578522 0.318152 Na\n0.208217 0.315742 0.318086 Na\n0.210605 0.857425 0.317630 Ca\n0.391082 0.644048 0.519268 Ti\n0.710249 0.095316 0.318299 Ti\n0.026790 0.520378 0.116318 Ti\n0.531292 0.804346 0.126613 Si\n0.887308 0.358320 0.508241 Si\n0.531298 0.240441 0.129394 Si\n0.887465 0.923059 0.507355 Si\n0.950076 0.283228 0.793447 S\n0.461404 0.881311 0.841305 S\n0.900309 0.153719 0.549091 O\n0.936710 0.083555 0.753609 O\n0.468425 0.081652 0.880003 O\n0.143865 0.467302 0.553949 O\n0.048808 0.562321 0.230656 O\n0.763820 0.695424 0.078901 O\n0.275175 0.321504 0.084451 O\n0.144472 0.843162 0.553020 O\n0.655992 0.841534 0.553955 O\n0.869962 0.323717 0.399100 O\n0.974034 0.309932 0.894960 O\n0.722989 0.380784 0.763210 O\n0.763807 0.321778 0.083268 O\n0.247694 0.786018 0.872451 O\n0.452639 0.093995 0.390325 O\n0.873449 0.889420 0.398610 O\n0.690357 0.787761 0.872579 O\n0.438248 0.852355 0.739782 O\n0.368325 0.612374 0.404910 O\n0.549326 0.273016 0.238451 O\n0.273290 0.696481 0.080150 O\n0.967717 0.049975 0.246095 O\n0.545936 0.837307 0.235423 O\n0.165371 0.376342 0.762345 O\n0.653073 0.466872 0.554783 O\n0.518550 0.010354 0.086730 O\n",
"nsites": 42,
"nelements": 7,
"elements": [
"Ba",
"Na",
"Ca",
"Ti",
"Si",
"S",
"O"
],
"chemical_system": "Ba-Ca-Na-O-S-Si-Ti",
"density": 3.8893833652206826,
"density_atomic": 0.07173143781314269,
"volume": 585.5173307610004,
"volume_molar": 8.395399483957672,
"formula_full": "Ba4 Na2 Ca1 Ti3 Si4 S2 O26",
"formula_reduced": "Ba4Na2CaTi3Si4(SO13)2",
"formula_anonymous": "AB2C2D3E4F4G26",
"energy": -325.84341573,
"energy_per_atom": -7.758176565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.98141573,
"band_gap": 2.0728000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005582,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.656000Z",
"spacegroup": 1
},
{
"id": "mp-1225303",
"created_at": "2022-09-04T14:42:13.235582Z",
"structure_string": "K1 Fe8 P8 H16 N7 O32 F8\n1.0\n-0.043291 6.364449 0.007588\n-0.072242 0.013519 10.941484\n13.202947 -0.082035 -0.091547\nK Fe P H N O F\n1 8 8 16 7 32 8\ndirect\n0.738754 0.118944 0.615950 K\n0.028469 0.407986 0.620164 Fe\n0.983740 0.923630 0.381032 Fe\n0.527257 0.909768 0.874262 Fe\n0.474171 0.412764 0.126973 Fe\n0.270895 0.161920 0.744284 Fe\n0.732139 0.667694 0.254105 Fe\n0.777885 0.658992 0.752350 Fe\n0.229841 0.164061 0.249310 Fe\n0.524725 0.412131 0.688665 P\n0.484001 0.917405 0.311756 P\n0.022690 0.914073 0.808968 P\n0.978653 0.416971 0.189620 P\n0.323692 0.181938 0.999577 P\n0.679340 0.681139 0.998663 P\n0.822712 0.681713 0.498877 P\n0.176247 0.168255 0.495495 P\n0.892359 0.436632 0.878241 H\n0.109405 0.936836 0.125560 H\n0.353027 0.926629 0.626985 H\n0.608239 0.443541 0.369069 H\n0.965441 0.290667 0.897610 H\n0.036975 0.790367 0.106683 H\n0.457043 0.785583 0.608430 H\n0.530402 0.298629 0.391583 H\n0.708763 0.327984 0.883193 H\n0.293409 0.827564 0.122306 H\n0.194135 0.809307 0.607365 H\n0.789115 0.332207 0.375017 H\n0.838557 0.370798 0.991426 H\n0.164294 0.866485 0.013594 H\n0.336674 0.860659 0.509038 H\n0.664549 0.379187 0.482095 H\n0.852313 0.356223 0.912389 N\n0.150400 0.855006 0.091698 N\n0.338038 0.845053 0.588035 N\n0.648186 0.363262 0.404238 N\n0.177268 0.569293 0.446295 N\n0.321906 0.571911 0.947122 N\n0.677759 0.070981 0.053373 N\n0.327898 0.437524 0.622655 O\n0.677145 0.946007 0.380497 O\n0.828416 0.941759 0.874879 O\n0.172433 0.441788 0.122915 O\n0.210529 0.171793 0.897644 O\n0.795788 0.674043 0.098995 O\n0.710918 0.669630 0.599241 O\n0.309623 0.187007 0.400351 O\n0.067422 0.021135 0.735799 O\n0.926733 0.525420 0.260991 O\n0.579696 0.519742 0.760376 O\n0.426696 0.024656 0.241329 O\n0.456218 0.296993 0.010084 O\n0.545459 0.795996 0.987098 O\n0.956445 0.795765 0.491186 O\n0.035127 0.283124 0.514710 O\n0.488562 0.294735 0.752625 O\n0.526506 0.802888 0.243236 O\n0.983267 0.796195 0.744938 O\n0.018577 0.300860 0.253536 O\n0.317761 0.147562 0.591469 O\n0.688501 0.648808 0.407207 O\n0.808554 0.646674 0.906807 O\n0.194961 0.148265 0.090356 O\n0.512390 0.066512 0.987967 O\n0.492083 0.567067 0.009342 O\n0.008519 0.563332 0.507681 O\n0.025810 0.058115 0.481514 O\n0.713347 0.388106 0.615297 O\n0.295752 0.892071 0.383456 O\n0.217027 0.898001 0.881301 O\n0.785433 0.397454 0.115445 O\n0.497947 0.037508 0.765632 F\n0.504369 0.544350 0.229520 F\n0.000676 0.536844 0.727828 F\n0.007670 0.040969 0.265938 F\n0.036282 0.279303 0.726446 F\n0.959561 0.787197 0.276115 F\n0.545137 0.781876 0.769712 F\n0.461296 0.284295 0.226487 F\n",
"nsites": 80,
"nelements": 7,
"elements": [
"K",
"Fe",
"P",
"H",
"N",
"O",
"F"
],
"chemical_system": "F-Fe-H-K-N-O-P",
"density": 2.7306848549805425,
"density_atomic": 0.0870203646816313,
"volume": 919.325037221854,
"volume_molar": 6.920380972927806,
"formula_full": "K1 Fe8 P8 H16 N7 O32 F8",
"formula_reduced": "KFe8P8H16N7(O4F)8",
"formula_anonymous": "AB7C8D8E8F16G32",
"energy": -537.84826975,
"energy_per_atom": -6.723103371875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -494.12026975,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 46.0002267,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.559000Z",
"spacegroup": 1
},
{
"id": "mp-696056",
"created_at": "2022-09-04T14:42:12.842639Z",
"structure_string": "K4 H8 Pt2 C12 S12 N12 O4\n1.0\n11.322091 0.000000 0.000000\n0.000000 7.414152 0.000000\n0.000000 1.959602 11.297948\nK H Pt C S N O\n4 8 2 12 12 12 4\ndirect\n0.346857 0.893654 0.499993 K\n0.846857 0.606346 0.500007 K\n0.653143 0.106346 0.500007 K\n0.153143 0.393654 0.499993 K\n0.408771 0.377965 0.450428 H\n0.908771 0.122035 0.549572 H\n0.591229 0.622035 0.549572 H\n0.091229 0.877965 0.450428 H\n0.423346 0.300881 0.584263 H\n0.923346 0.199119 0.415737 H\n0.576654 0.699119 0.415737 H\n0.076654 0.800881 0.584263 H\n0.500000 0.500000 0.000000 Pt\n0.000000 0.000000 0.000000 Pt\n0.324563 0.563769 0.766224 C\n0.824563 0.936231 0.233776 C\n0.675437 0.436231 0.233776 C\n0.175437 0.063769 0.766224 C\n0.406508 0.654637 0.238572 C\n0.906508 0.845363 0.761428 C\n0.593492 0.345363 0.761428 C\n0.093492 0.154637 0.238572 C\n0.440537 0.169055 0.220524 C\n0.940537 0.330945 0.779476 C\n0.559463 0.830945 0.779476 C\n0.059463 0.669055 0.220524 C\n0.320962 0.624486 0.898696 S\n0.820962 0.875514 0.101304 S\n0.679038 0.375514 0.101304 S\n0.179038 0.124486 0.898696 S\n0.479240 0.743746 0.117003 S\n0.979240 0.756254 0.882997 S\n0.520760 0.256254 0.882997 S\n0.020760 0.243746 0.117003 S\n0.361177 0.292398 0.114087 S\n0.861177 0.207602 0.885913 S\n0.638823 0.707602 0.885913 S\n0.138823 0.792398 0.114087 S\n0.320462 0.530042 0.669595 N\n0.820462 0.969958 0.330405 N\n0.679538 0.469958 0.330405 N\n0.179538 0.030042 0.669595 N\n0.356827 0.601396 0.328485 N\n0.856827 0.898604 0.671515 N\n0.643173 0.398604 0.671515 N\n0.143173 0.101396 0.328485 N\n0.490000 0.075174 0.299001 N\n0.990000 0.424826 0.700999 N\n0.510000 0.924826 0.700999 N\n0.010000 0.575174 0.299001 N\n0.413439 0.262978 0.507425 O\n0.913439 0.237022 0.492575 O\n0.586561 0.737022 0.492575 O\n0.086561 0.762978 0.507425 O\n",
"nsites": 54,
"nelements": 7,
"elements": [
"K",
"H",
"Pt",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-K-N-O-Pt-S",
"density": 2.3035038105891847,
"density_atomic": 0.05693850523560103,
"volume": 948.3915985598491,
"volume_molar": 10.576569818757084,
"formula_full": "K4 H8 Pt2 C12 S12 N12 O4",
"formula_reduced": "K2H4PtC6S6(N3O)2",
"formula_anonymous": "AB2C2D4E6F6G6",
"energy": -348.15684253,
"energy_per_atom": -6.447348935740741,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -335.04084253,
"band_gap": 1.5465,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.321000Z",
"spacegroup": 14
},
{
"id": "mp-605196",
"created_at": "2022-09-04T14:43:33.461326Z",
"structure_string": "Cs2 Cu6 As16 H48 C16 I8 O16\n1.0\n8.388470 0.000000 0.000000\n-0.891865 8.535452 0.000000\n-1.080159 -2.306161 25.697969\nCs Cu As H C I O\n2 6 16 48 16 8 16\ndirect\n0.422926 0.858211 0.765187 Cs\n0.577074 0.141789 0.234813 Cs\n0.249671 0.154047 0.371820 Cu\n0.750329 0.845953 0.628180 Cu\n0.751757 0.596686 0.862443 Cu\n0.291599 0.555190 0.291229 Cu\n0.708401 0.444810 0.708771 Cu\n0.248243 0.403314 0.137557 Cu\n0.017596 0.841775 0.662977 As\n0.992581 0.503378 0.713890 As\n0.765617 0.858601 0.536716 As\n0.019883 0.650771 0.834853 As\n0.929257 0.939324 0.777879 As\n0.980117 0.349229 0.165147 As\n0.955190 0.196649 0.544540 As\n0.229643 0.545987 0.062755 As\n0.044810 0.803351 0.455460 As\n0.070743 0.060676 0.222121 As\n0.037185 0.260698 0.991386 As\n0.962815 0.739302 0.008614 As\n0.007419 0.496622 0.286110 As\n0.982404 0.158225 0.337023 As\n0.234383 0.141399 0.463284 As\n0.770357 0.454013 0.937245 As\n0.794914 0.267517 0.086022 H\n0.287375 0.653917 0.448097 H\n0.439056 0.638458 0.001102 H\n0.943343 0.167737 0.847299 H\n0.693381 0.148876 0.365016 H\n0.681059 0.345758 0.137586 H\n0.078097 0.767603 0.216346 H\n0.318941 0.654242 0.862414 H\n0.642264 0.668045 0.462136 H\n0.639914 0.196069 0.964667 H\n0.489612 0.742022 0.501210 H\n0.360086 0.803931 0.035333 H\n0.586892 0.863264 0.455810 H\n0.712625 0.346083 0.551903 H\n0.827667 0.108314 0.416748 H\n0.510388 0.257978 0.498790 H\n0.807055 0.475231 0.101492 H\n0.192945 0.524769 0.898508 H\n0.881865 0.752201 0.286793 H\n0.884881 0.814493 0.192544 H\n0.764832 0.958017 0.365307 H\n0.750991 0.796371 0.072761 H\n0.205086 0.732483 0.913978 H\n0.560944 0.361542 0.998898 H\n0.081660 0.052563 0.918999 H\n0.257671 0.405439 0.694237 H\n0.921903 0.232397 0.783654 H\n0.172333 0.891686 0.583252 H\n0.106916 0.520733 0.439312 H\n0.228329 0.055487 0.972205 H\n0.413108 0.136736 0.544190 H\n0.100338 0.309888 0.649035 H\n0.056657 0.832263 0.152701 H\n0.115119 0.185507 0.807456 H\n0.357736 0.331955 0.537864 H\n0.249009 0.203629 0.927239 H\n0.825248 0.397225 0.496377 H\n0.899662 0.690112 0.350965 H\n0.235168 0.041983 0.634693 H\n0.742329 0.594561 0.305763 H\n0.504455 0.700638 0.067453 H\n0.306619 0.851124 0.634984 H\n0.118135 0.247799 0.713207 H\n0.918340 0.947437 0.081001 H\n0.495545 0.299362 0.932547 H\n0.771671 0.944513 0.027795 H\n0.174752 0.602775 0.503623 H\n0.893084 0.479267 0.560688 H\n0.403542 0.688991 0.038617 C\n0.204825 0.915365 0.624918 C\n0.865988 0.651582 0.310068 C\n0.134012 0.348418 0.689932 C\n0.163604 0.127465 0.947125 C\n0.795175 0.084635 0.375082 C\n0.984925 0.156279 0.807691 C\n0.793726 0.360857 0.117648 C\n0.832022 0.375776 0.537374 C\n0.596458 0.311009 0.961383 C\n0.601998 0.773063 0.482461 C\n0.167978 0.624224 0.462626 C\n0.398002 0.226937 0.517539 C\n0.015075 0.843721 0.192309 C\n0.836396 0.872535 0.052875 C\n0.206274 0.639143 0.882352 C\n0.333836 0.875569 0.334625 I\n0.442568 0.582498 0.205783 I\n0.446073 0.401183 0.357457 I\n0.553927 0.598817 0.642543 I\n0.323871 0.126490 0.105315 I\n0.666164 0.124431 0.665375 I\n0.557432 0.417502 0.794217 I\n0.676129 0.873510 0.894685 I\n0.905676 0.342191 0.321797 O\n0.060460 0.233348 0.484787 O\n0.103037 0.556525 0.776733 O\n0.072715 0.959440 0.724474 O\n0.896963 0.443475 0.223267 O\n0.935729 0.332954 0.934803 O\n0.194486 0.429647 0.000359 O\n0.797643 0.050725 0.511765 O\n0.094324 0.657809 0.678203 O\n0.805514 0.570353 0.999641 O\n0.927797 0.144464 0.178428 O\n0.072203 0.855536 0.821572 O\n0.939540 0.766652 0.515213 O\n0.064271 0.667046 0.065197 O\n0.927285 0.040560 0.275526 O\n0.202357 0.949275 0.488235 O\n",
"nsites": 112,
"nelements": 7,
"elements": [
"Cs",
"Cu",
"As",
"H",
"C",
"I",
"O"
],
"chemical_system": "As-C-Cs-Cu-H-I-O",
"density": 3.0302006947465148,
"density_atomic": 0.06087093065356521,
"volume": 1839.9587257409569,
"volume_molar": 9.893295034823462,
"formula_full": "Cs2 Cu6 As16 H48 C16 I8 O16",
"formula_reduced": "CsCu3As8H24C8(IO2)4",
"formula_anonymous": "AB3C4D8E8F8G24",
"energy": -565.3142604,
"energy_per_atom": -5.0474487535714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -551.2902604,
"band_gap": 2.3233,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0131286,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:22.158000Z",
"spacegroup": 2
},
{
"id": "mp-1204316",
"created_at": "2022-09-04T14:43:16.290080Z",
"structure_string": "H48 Ru4 C16 S8 N4 Cl12 O12\n1.0\n9.430048 0.000000 0.000000\n0.000000 12.450745 0.000000\n-6.258865 0.000000 13.005528\nH Ru C S N Cl O\n48 4 16 8 4 12 12\ndirect\n0.101977 0.957123 0.374161 H\n0.101977 0.542877 0.874161 H\n0.898023 0.042877 0.625839 H\n0.898023 0.457123 0.125839 H\n0.269240 0.873192 0.396178 H\n0.269240 0.626808 0.896178 H\n0.730760 0.126808 0.603822 H\n0.730760 0.373192 0.103822 H\n0.276988 0.014122 0.370515 H\n0.276988 0.485878 0.870515 H\n0.723012 0.985878 0.629485 H\n0.723012 0.514122 0.129485 H\n0.239636 0.116227 0.622265 H\n0.239636 0.383773 0.122265 H\n0.760364 0.883773 0.377735 H\n0.760364 0.616227 0.877735 H\n0.080842 0.085183 0.497181 H\n0.080842 0.414817 0.997181 H\n0.919158 0.914817 0.502819 H\n0.919158 0.585183 0.002819 H\n0.249026 0.161260 0.506511 H\n0.249026 0.338740 0.006511 H\n0.750974 0.838740 0.493489 H\n0.750974 0.661260 0.993489 H\n0.966242 0.676840 0.302401 H\n0.966242 0.823160 0.802401 H\n0.033758 0.323160 0.697599 H\n0.033758 0.176840 0.197599 H\n0.895122 0.675245 0.400562 H\n0.895122 0.824755 0.900562 H\n0.104878 0.324755 0.599438 H\n0.104878 0.175245 0.099438 H\n0.878564 0.556186 0.326856 H\n0.878564 0.943814 0.826856 H\n0.121436 0.443814 0.673144 H\n0.121436 0.056186 0.173144 H\n0.333320 0.499166 0.423917 H\n0.333320 0.000834 0.923917 H\n0.666680 0.500834 0.576083 H\n0.666680 0.999166 0.076083 H\n0.204905 0.579283 0.315159 H\n0.204905 0.920717 0.815159 H\n0.795095 0.420717 0.684841 H\n0.795095 0.079283 0.184841 H\n0.139937 0.450986 0.342448 H\n0.139937 0.049014 0.842448 H\n0.860063 0.549014 0.657552 H\n0.860063 0.950986 0.157552 H\n0.339308 0.742685 0.644054 Ru\n0.339308 0.757315 0.144054 Ru\n0.660692 0.257315 0.355946 Ru\n0.660692 0.242685 0.855946 Ru\n0.230608 0.953672 0.405628 C\n0.230608 0.546328 0.905628 C\n0.769392 0.046328 0.594372 C\n0.769392 0.453672 0.094372 C\n0.207990 0.097337 0.541481 C\n0.207990 0.402663 0.041481 C\n0.792010 0.902663 0.458519 C\n0.792010 0.597337 0.958519 C\n0.949540 0.628340 0.360406 C\n0.949540 0.871660 0.860406 C\n0.050460 0.371660 0.639594 C\n0.050460 0.128340 0.139594 C\n0.211659 0.522992 0.375414 C\n0.211659 0.977008 0.875414 C\n0.788341 0.477008 0.624586 C\n0.788341 0.022992 0.124586 C\n0.136216 0.584891 0.457070 S\n0.136216 0.915109 0.957070 S\n0.863784 0.415109 0.542930 S\n0.863784 0.084891 0.042930 S\n0.314088 0.978014 0.541438 S\n0.314088 0.521986 0.041438 S\n0.685912 0.021986 0.458562 S\n0.685912 0.478014 0.958562 S\n0.434683 0.784236 0.770421 N\n0.434683 0.715764 0.270421 N\n0.565317 0.215764 0.229579 N\n0.565317 0.284236 0.729579 N\n0.564235 0.775626 0.612074 Cl\n0.564235 0.724374 0.112074 Cl\n0.435765 0.224374 0.387926 Cl\n0.435765 0.275626 0.887926 Cl\n0.422385 0.564122 0.692012 Cl\n0.422385 0.935878 0.192012 Cl\n0.577615 0.435878 0.307988 Cl\n0.577615 0.064122 0.807988 Cl\n0.096207 0.705794 0.653990 Cl\n0.096207 0.794206 0.153990 Cl\n0.903793 0.294206 0.346010 Cl\n0.903793 0.205794 0.846010 Cl\n0.231816 0.691358 0.491439 O\n0.231816 0.808642 0.991439 O\n0.768184 0.308642 0.508561 O\n0.768184 0.191358 0.008561 O\n0.232393 0.892905 0.581976 O\n0.232393 0.607095 0.081976 O\n0.767607 0.107095 0.418024 O\n0.767607 0.392905 0.918024 O\n0.501596 0.802843 0.858278 O\n0.501596 0.697157 0.358278 O\n0.498404 0.197157 0.141722 O\n0.498404 0.302843 0.641722 O\n",
"nsites": 104,
"nelements": 7,
"elements": [
"H",
"Ru",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-Ru-S",
"density": 1.7125350048624783,
"density_atomic": 0.06810768346684497,
"volume": 1526.993647502745,
"volume_molar": 8.842087197007071,
"formula_full": "H48 Ru4 C16 S8 N4 Cl12 O12",
"formula_reduced": "H12RuC4S2N(ClO)3",
"formula_anonymous": "ABC2D3E3F4G12",
"energy": -548.32976603,
"energy_per_atom": -5.272401596442307,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -532.71776603,
"band_gap": 1.8301,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1565102,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.902000Z",
"spacegroup": 14
},
{
"id": "mp-1203926",
"created_at": "2022-09-04T14:43:15.720117Z",
"structure_string": "H26 Ru2 C12 S2 N8 O16 F18\n1.0\n14.076307 4.823498 0.000000\n-14.076307 4.823498 0.000000\n0.000000 1.688395 6.966253\nH Ru C S N O F\n26 2 12 2 8 16 18\ndirect\n0.025077 0.251234 0.642133 H\n0.251234 0.025077 0.142133 H\n0.382978 0.699411 0.358600 H\n0.699411 0.382978 0.858600 H\n0.323338 0.703665 0.560320 H\n0.703665 0.323338 0.060320 H\n0.261863 0.552226 0.542896 H\n0.552226 0.261863 0.042896 H\n0.277721 0.471894 0.816985 H\n0.471894 0.277721 0.316985 H\n0.377181 0.576570 0.973913 H\n0.576570 0.377181 0.473913 H\n0.421946 0.522652 0.849143 H\n0.522652 0.421946 0.349143 H\n0.803287 0.920733 0.695825 H\n0.920733 0.803287 0.195825 H\n0.672775 0.788237 0.891699 H\n0.788237 0.672775 0.391699 H\n0.734403 0.942695 0.842834 H\n0.942695 0.734403 0.342834 H\n0.656021 0.012248 0.463043 H\n0.012248 0.656021 0.963043 H\n0.674967 0.957711 0.288573 H\n0.957711 0.674967 0.788573 H\n0.791699 0.045116 0.435016 H\n0.045116 0.791699 0.935016 H\n0.534610 0.759898 0.626628 Ru\n0.759898 0.534610 0.126628 Ru\n0.449702 0.912950 0.018924 C\n0.912950 0.449702 0.518924 C\n0.977392 0.353646 0.035439 C\n0.353646 0.977392 0.535439 C\n0.101305 0.177056 0.269452 C\n0.177056 0.101305 0.769452 C\n0.467673 0.828146 0.960465 C\n0.828146 0.467673 0.460465 C\n0.940800 0.255056 0.899241 C\n0.255056 0.940800 0.399241 C\n0.124345 0.269005 0.403646 C\n0.269005 0.124345 0.903646 C\n0.589294 0.697208 0.444108 S\n0.697208 0.589294 0.944108 S\n0.354221 0.667352 0.506689 N\n0.667352 0.354221 0.006689 N\n0.384040 0.557487 0.842011 N\n0.557487 0.384040 0.342011 N\n0.705949 0.863861 0.782397 N\n0.863861 0.705949 0.282397 N\n0.681769 0.968041 0.428197 N\n0.968041 0.681769 0.928197 N\n0.556011 0.575441 0.506745 O\n0.575441 0.556011 0.006745 O\n0.674719 0.781424 0.245647 O\n0.781424 0.674719 0.745647 O\n0.493601 0.844406 0.778457 O\n0.844406 0.493601 0.278457 O\n0.452065 0.753458 0.089656 O\n0.753458 0.452065 0.589656 O\n0.812793 0.119444 0.938171 O\n0.119444 0.812793 0.438171 O\n0.053491 0.329145 0.761923 O\n0.329145 0.053491 0.261923 O\n0.244121 0.405287 0.372562 O\n0.405287 0.244121 0.872562 O\n0.003449 0.183669 0.537503 O\n0.183669 0.003449 0.037503 O\n0.481089 0.946162 0.194300 F\n0.946162 0.481089 0.694300 F\n0.539616 0.043394 0.891249 F\n0.043394 0.539616 0.391249 F\n0.303924 0.823597 0.032560 F\n0.823597 0.303924 0.532560 F\n0.099535 0.502885 0.952296 F\n0.502885 0.099535 0.452296 F\n0.859733 0.315733 0.094257 F\n0.315733 0.859733 0.594257 F\n0.007629 0.333325 0.197062 F\n0.333325 0.007629 0.697062 F\n0.038847 0.165074 0.125586 F\n0.165074 0.038847 0.625586 F\n0.233806 0.245448 0.186842 F\n0.245448 0.233806 0.686842 F\n0.007815 0.034633 0.363338 F\n0.034633 0.007815 0.863338 F\n",
"nsites": 84,
"nelements": 7,
"elements": [
"H",
"Ru",
"C",
"S",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-O-Ru-S",
"density": 2.0127441614043313,
"density_atomic": 0.08879718831075545,
"volume": 945.9758985389586,
"volume_molar": 6.7819047816298665,
"formula_full": "H26 Ru2 C12 S2 N8 O16 F18",
"formula_reduced": "H13RuC6SN4O8F9",
"formula_anonymous": "ABC4D6E8F9G13",
"energy": -511.75915352,
"energy_per_atom": -6.092370875238095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -489.56315352,
"band_gap": 1.9685,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002904,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.690000Z",
"spacegroup": 9
},
{
"id": "mp-1227599",
"created_at": "2022-09-04T14:43:38.681543Z",
"structure_string": "Cd4 H36 C12 S4 Br4 Cl8 O4\n1.0\n6.949878 0.000000 0.000000\n0.000000 10.764870 0.000000\n0.000000 0.000000 13.925994\nCd H C S Br Cl O\n4 36 12 4 4 8 4\ndirect\n0.898363 0.250336 0.999920 Cd\n0.398363 0.249664 0.000080 Cd\n0.101637 0.750336 0.500080 Cd\n0.601637 0.749664 0.499920 Cd\n0.990911 0.119963 0.610437 H\n0.490911 0.380037 0.389563 H\n0.009089 0.619963 0.889563 H\n0.509089 0.880037 0.110437 H\n0.009129 0.880053 0.889360 H\n0.509129 0.619947 0.110640 H\n0.990871 0.380053 0.610640 H\n0.490871 0.119947 0.389360 H\n0.872454 0.125380 0.727221 H\n0.372454 0.374620 0.272779 H\n0.127546 0.625380 0.772779 H\n0.627546 0.874620 0.227221 H\n0.127343 0.874728 0.772750 H\n0.627343 0.625272 0.227250 H\n0.872657 0.374728 0.727250 H\n0.372657 0.125272 0.272750 H\n0.551665 0.249583 0.757144 H\n0.051665 0.250417 0.242856 H\n0.448335 0.749583 0.742856 H\n0.948335 0.750417 0.257144 H\n0.431059 0.165290 0.661423 H\n0.931059 0.334710 0.338577 H\n0.568941 0.665290 0.838577 H\n0.068941 0.834710 0.161423 H\n0.569151 0.833885 0.838684 H\n0.069151 0.666115 0.161316 H\n0.430849 0.333885 0.661316 H\n0.930849 0.166115 0.338684 H\n0.768440 0.036932 0.628722 H\n0.268440 0.463068 0.371278 H\n0.231560 0.536932 0.871278 H\n0.731560 0.963068 0.128722 H\n0.231981 0.962974 0.871442 H\n0.731981 0.537026 0.128558 H\n0.768019 0.462974 0.628558 H\n0.268019 0.037026 0.371442 H\n0.853059 0.118946 0.648852 C\n0.353059 0.381054 0.351148 C\n0.146941 0.618946 0.851148 C\n0.646941 0.881054 0.148852 C\n0.147197 0.881103 0.851071 C\n0.647197 0.618897 0.148929 C\n0.852803 0.381103 0.648929 C\n0.352803 0.118897 0.351071 C\n0.510553 0.249571 0.680579 C\n0.010553 0.250429 0.319421 C\n0.489447 0.749571 0.819421 C\n0.989447 0.750429 0.180579 C\n0.721801 0.249971 0.610799 S\n0.221801 0.250029 0.389201 S\n0.278199 0.749971 0.889201 S\n0.778199 0.750029 0.110799 S\n0.148438 0.428027 0.085233 Br\n0.648438 0.071973 0.914767 Br\n0.851562 0.928027 0.414767 Br\n0.351562 0.571973 0.585233 Br\n0.852477 0.588364 0.420882 Cl\n0.352477 0.911636 0.579118 Cl\n0.147523 0.088364 0.079118 Cl\n0.647523 0.411636 0.920882 Cl\n0.146553 0.251872 0.854855 Cl\n0.646553 0.248128 0.145145 Cl\n0.853447 0.751872 0.645145 Cl\n0.353447 0.748128 0.354855 Cl\n0.683672 0.250317 0.508121 O\n0.183672 0.249683 0.491879 O\n0.316328 0.750317 0.991879 O\n0.816328 0.749683 0.008121 O\n",
"nsites": 72,
"nelements": 7,
"elements": [
"Cd",
"H",
"C",
"S",
"Br",
"Cl",
"O"
],
"chemical_system": "Br-C-Cd-Cl-H-O-S",
"density": 2.2720671199765095,
"density_atomic": 0.06910672662618574,
"volume": 1041.8667402590872,
"volume_molar": 8.714261337503586,
"formula_full": "Cd4 H36 C12 S4 Br4 Cl8 O4",
"formula_reduced": "CdH9C3SBrCl2O",
"formula_anonymous": "ABCDE2F3G9",
"energy": -333.64720125,
"energy_per_atom": -4.63398890625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -323.85120125,
"band_gap": 3.7859,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.14e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.439000Z",
"spacegroup": 19
},
{
"id": "mp-1199984",
"created_at": "2022-09-04T14:46:30.225111Z",
"structure_string": "B44 H44 C16 S4 I40 N4 F4\n1.0\n10.556242 0.000000 -0.575875\n0.000000 17.499633 0.000000\n0.015929 0.000000 18.418701\nB H C S I N F\n44 44 16 4 40 4 4\ndirect\n0.232133 0.860841 0.899095 B\n0.732133 0.639159 0.399095 B\n0.767867 0.139159 0.100905 B\n0.267867 0.360841 0.600905 B\n0.152688 0.817475 0.972263 B\n0.652688 0.682525 0.472263 B\n0.847312 0.182525 0.027737 B\n0.347312 0.317475 0.527737 B\n0.268226 0.784148 0.040242 B\n0.768226 0.715852 0.540242 B\n0.731774 0.215852 0.959758 B\n0.231774 0.284148 0.459758 B\n0.418970 0.812045 0.010482 B\n0.918970 0.687955 0.510482 B\n0.581030 0.187955 0.989518 B\n0.081030 0.312045 0.489518 B\n0.397526 0.858526 0.923092 B\n0.897526 0.641474 0.423092 B\n0.602474 0.141474 0.076908 B\n0.102474 0.358526 0.576908 B\n0.176728 0.765897 0.889489 B\n0.676728 0.734103 0.389489 B\n0.823272 0.234103 0.110511 B\n0.323272 0.265897 0.610511 B\n0.199416 0.718296 0.975878 B\n0.699416 0.781704 0.475878 B\n0.800584 0.281704 0.024122 B\n0.300584 0.218296 0.524122 B\n0.366501 0.715225 0.999702 B\n0.866501 0.784775 0.499702 B\n0.633499 0.284775 0.000298 B\n0.133499 0.215225 0.500298 B\n0.446752 0.761572 0.928244 B\n0.946752 0.738428 0.428244 B\n0.553248 0.238428 0.071756 B\n0.053248 0.261572 0.571756 B\n0.329668 0.791000 0.859399 B\n0.829668 0.709000 0.359399 B\n0.670332 0.209000 0.140601 B\n0.170332 0.291000 0.640601 B\n0.310392 0.702907 0.906640 B\n0.810392 0.797093 0.406640 B\n0.689608 0.297093 0.093360 B\n0.189608 0.202907 0.593360 B\n0.200814 0.969892 0.017189 H\n0.700814 0.530108 0.517189 H\n0.799186 0.030108 0.982811 H\n0.299186 0.469892 0.482811 H\n0.359554 0.974285 0.023651 H\n0.859554 0.525715 0.523651 H\n0.640446 0.025715 0.976349 H\n0.140446 0.474285 0.476349 H\n0.295435 0.098912 0.174040 H\n0.795435 0.401088 0.674040 H\n0.704565 0.901088 0.825960 H\n0.204565 0.598912 0.325960 H\n0.150712 0.078588 0.216255 H\n0.650712 0.421412 0.716255 H\n0.849288 0.921412 0.783745 H\n0.349288 0.578588 0.283745 H\n0.235970 0.001879 0.174193 H\n0.735970 0.498121 0.674193 H\n0.764030 0.998121 0.825807 H\n0.264030 0.501879 0.325807 H\n0.156063 0.988351 0.346947 H\n0.656063 0.511649 0.846947 H\n0.843937 0.011649 0.653053 H\n0.343937 0.488351 0.153053 H\n0.303120 0.946885 0.379024 H\n0.803120 0.553115 0.879024 H\n0.696880 0.053115 0.620976 H\n0.196880 0.446885 0.120976 H\n0.232425 0.917966 0.291923 H\n0.732425 0.582034 0.791923 H\n0.767575 0.082034 0.708077 H\n0.267575 0.417966 0.208077 H\n0.437671 0.940273 0.228174 H\n0.937671 0.559727 0.728174 H\n0.562329 0.059727 0.771826 H\n0.062329 0.440273 0.271826 H\n0.523806 0.971587 0.310169 H\n0.023807 0.528413 0.810169 H\n0.476193 0.028413 0.689831 H\n0.976194 0.471587 0.189831 H\n0.525114 0.029318 0.229773 H\n0.025114 0.470682 0.729773 H\n0.474886 0.970682 0.770227 H\n0.974886 0.529318 0.270227 H\n0.288558 0.870244 0.991171 C\n0.788558 0.629756 0.491171 C\n0.711442 0.129756 0.008829 C\n0.211442 0.370244 0.508829 C\n0.244181 0.055832 0.204421 C\n0.744181 0.444168 0.704421 C\n0.755819 0.944168 0.795579 C\n0.255819 0.555832 0.295579 C\n0.246579 0.965309 0.330443 C\n0.746579 0.534691 0.830443 C\n0.753421 0.034691 0.669557 C\n0.253421 0.465309 0.169557 C\n0.468596 0.989802 0.261003 C\n0.968596 0.510198 0.761003 C\n0.531404 0.010198 0.738997 C\n0.031404 0.489802 0.238997 C\n0.332726 0.041237 0.289451 S\n0.832726 0.458763 0.789451 S\n0.667274 0.958763 0.710549 S\n0.167274 0.541237 0.210549 S\n0.159186 0.961119 0.842775 I\n0.659186 0.538881 0.342775 I\n0.840814 0.038881 0.157225 I\n0.340814 0.461119 0.657225 I\n0.970255 0.858627 0.002932 I\n0.470255 0.641373 0.502932 I\n0.029745 0.141373 0.997068 I\n0.529745 0.358627 0.497068 I\n0.225425 0.787642 0.153509 I\n0.725425 0.712358 0.653509 I\n0.774575 0.212358 0.846491 I\n0.274575 0.287642 0.346491 I\n0.571176 0.853181 0.083051 I\n0.071176 0.646819 0.583051 I\n0.428824 0.146819 0.916949 I\n0.928824 0.353181 0.416949 I\n0.020364 0.740987 0.811824 I\n0.520364 0.759013 0.311824 I\n0.979636 0.259013 0.188176 I\n0.479636 0.240987 0.688176 I\n0.067581 0.630439 0.007352 I\n0.567581 0.869561 0.507352 I\n0.932419 0.369561 0.992648 I\n0.432419 0.130439 0.492648 I\n0.460384 0.625429 0.063224 I\n0.960384 0.874571 0.563224 I\n0.539616 0.374571 0.936776 I\n0.039616 0.125429 0.436776 I\n0.639128 0.734525 0.901059 I\n0.139128 0.765475 0.401059 I\n0.360872 0.265475 0.098941 I\n0.860872 0.234525 0.598941 I\n0.370410 0.796775 0.745325 I\n0.870410 0.703225 0.245325 I\n0.629590 0.203225 0.254675 I\n0.129590 0.296775 0.754675 I\n0.325069 0.593619 0.851847 I\n0.825069 0.906381 0.351847 I\n0.674931 0.406381 0.148153 I\n0.174931 0.093619 0.648153 I\n0.282098 0.940083 0.028961 N\n0.782098 0.559917 0.528961 N\n0.717902 0.059917 0.971039 N\n0.217902 0.440083 0.471039 N\n0.473705 0.918850 0.907389 F\n0.973705 0.581150 0.407389 F\n0.526295 0.081150 0.092611 F\n0.026295 0.418850 0.592611 F\n",
"nsites": 156,
"nelements": 7,
"elements": [
"B",
"H",
"C",
"S",
"I",
"N",
"F"
],
"chemical_system": "B-C-F-H-I-N-S",
"density": 2.951826151305294,
"density_atomic": 0.04584656823302496,
"volume": 3402.65380839623,
"volume_molar": 13.135423199815492,
"formula_full": "B44 H44 C16 S4 I40 N4 F4",
"formula_reduced": "B11H11C4SI10NF",
"formula_anonymous": "ABCD4E10F11G11",
"energy": -771.07338931,
"energy_per_atom": -4.9427781366025645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -750.60938931,
"band_gap": 2.213,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005873,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:39.836000Z",
"spacegroup": 14
}
]
}