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=-band_gap&page=100",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=98",
"results": [
{
"id": "mp-1229186",
"created_at": "2022-09-04T14:44:04.364350Z",
"structure_string": "Ca8 Mg16 S24 O96\n1.0\n7.434667 0.000000 0.000000\n0.000000 16.892418 0.000000\n0.000000 8.445486 14.634243\nCa Mg S O\n8 16 24 96\ndirect\n0.033373 0.522044 0.991592 Ca\n0.033412 0.991592 0.486405 Ca\n0.033382 0.486420 0.521957 Ca\n0.533373 0.477956 0.008408 Ca\n0.533412 0.008408 0.513595 Ca\n0.533382 0.513580 0.478043 Ca\n0.529036 0.988858 0.004174 Ca\n0.029036 0.011142 0.995826 Ca\n0.582273 0.333330 0.333332 Mg\n0.082273 0.666670 0.666668 Mg\n0.076695 0.158652 0.172649 Mg\n0.077449 0.173144 0.668008 Mg\n0.077736 0.667505 0.158939 Mg\n0.576695 0.841348 0.827351 Mg\n0.577449 0.826856 0.331992 Mg\n0.577736 0.332495 0.841061 Mg\n0.987830 0.333337 0.333334 Mg\n0.487830 0.666663 0.666666 Mg\n0.482147 0.174781 0.161917 Mg\n0.483123 0.161259 0.664084 Mg\n0.483508 0.664590 0.174554 Mg\n0.982147 0.825219 0.838083 Mg\n0.983123 0.838741 0.335916 Mg\n0.983508 0.335410 0.825446 Mg\n0.777961 0.165228 0.016904 S\n0.781778 0.017123 0.818084 S\n0.783509 0.818189 0.164910 S\n0.277961 0.834772 0.983096 S\n0.281778 0.982877 0.181916 S\n0.283509 0.181811 0.835090 S\n0.785427 0.319489 0.164110 S\n0.785444 0.164120 0.516344 S\n0.785499 0.516321 0.319540 S\n0.285427 0.680511 0.835890 S\n0.285444 0.835880 0.483656 S\n0.285499 0.483679 0.680460 S\n0.273855 0.336136 0.982817 S\n0.274010 0.982867 0.680986 S\n0.274239 0.681032 0.336125 S\n0.773855 0.663864 0.017183 S\n0.774010 0.017133 0.319014 S\n0.774239 0.318968 0.663875 S\n0.787003 0.516848 0.818382 S\n0.786857 0.818429 0.664744 S\n0.786942 0.664779 0.516810 S\n0.287003 0.483152 0.181618 S\n0.286857 0.181571 0.335256 S\n0.286942 0.335221 0.483190 S\n0.782861 0.304527 0.259363 O\n0.782650 0.259370 0.436058 O\n0.782400 0.435990 0.304613 O\n0.282861 0.695473 0.740637 O\n0.282650 0.740630 0.563942 O\n0.282400 0.564010 0.695387 O\n0.813257 0.418562 0.099327 O\n0.813058 0.099319 0.482038 O\n0.812863 0.482026 0.418640 O\n0.313257 0.581438 0.900673 O\n0.313058 0.900681 0.517962 O\n0.312863 0.517974 0.581360 O\n0.245911 0.401487 0.016542 O\n0.246446 0.016667 0.581892 O\n0.246316 0.581956 0.401406 O\n0.745911 0.598513 0.983458 O\n0.746446 0.983333 0.418108 O\n0.746316 0.418044 0.598594 O\n0.613242 0.155428 0.068978 O\n0.613827 0.067827 0.778315 O\n0.612687 0.781408 0.151491 O\n0.113242 0.844572 0.931022 O\n0.113827 0.932173 0.221685 O\n0.112687 0.218592 0.848509 O\n0.789546 0.482351 0.918619 O\n0.789531 0.918674 0.599017 O\n0.789535 0.599016 0.482309 O\n0.289546 0.517649 0.081381 O\n0.289531 0.081326 0.400983 O\n0.289535 0.400984 0.517691 O\n0.769101 0.100163 0.981508 O\n0.780642 0.982095 0.918570 O\n0.786123 0.918776 0.099913 O\n0.269101 0.899837 0.018492 O\n0.280642 0.017905 0.081430 O\n0.286123 0.081224 0.900087 O\n0.272574 0.240979 0.063500 O\n0.273187 0.063554 0.695509 O\n0.273809 0.695546 0.240949 O\n0.772574 0.759021 0.936500 O\n0.773187 0.936446 0.304491 O\n0.773809 0.304454 0.759051 O\n0.624023 0.572073 0.778427 O\n0.623979 0.778451 0.649459 O\n0.624000 0.649506 0.572041 O\n0.124023 0.427927 0.221573 O\n0.123979 0.221549 0.350541 O\n0.124000 0.350494 0.427959 O\n0.132075 0.347425 0.917930 O\n0.131879 0.918154 0.734255 O\n0.132140 0.734465 0.347414 O\n0.632075 0.652575 0.082070 O\n0.631879 0.081846 0.265745 O\n0.632140 0.265535 0.652586 O\n0.455017 0.355342 0.938992 O\n0.455080 0.938865 0.705918 O\n0.455298 0.705802 0.355350 O\n0.955017 0.644658 0.061008 O\n0.955080 0.061135 0.294082 O\n0.955298 0.294198 0.644650 O\n0.787413 0.260445 0.936431 O\n0.788456 0.936343 0.803723 O\n0.788116 0.803117 0.260305 O\n0.287413 0.739555 0.063569 O\n0.288456 0.063657 0.196277 O\n0.288116 0.196883 0.739695 O\n0.783370 0.435753 0.804296 O\n0.782876 0.804406 0.759884 O\n0.783196 0.759934 0.435718 O\n0.283370 0.564247 0.195704 O\n0.282876 0.195594 0.240116 O\n0.283196 0.240066 0.564282 O\n0.941996 0.144208 0.073591 O\n0.942688 0.075095 0.779655 O\n0.941559 0.777219 0.147102 O\n0.441996 0.855792 0.926409 O\n0.442688 0.924905 0.220345 O\n0.441559 0.222781 0.852898 O\n0.929313 0.265308 0.155391 O\n0.929562 0.155471 0.579036 O\n0.929929 0.578747 0.265631 O\n0.429313 0.734692 0.844609 O\n0.429562 0.844529 0.420964 O\n0.429929 0.421253 0.734369 O\n0.606327 0.295594 0.141475 O\n0.606514 0.141395 0.563107 O\n0.606777 0.563372 0.295329 O\n0.106327 0.704406 0.858525 O\n0.106514 0.858605 0.436893 O\n0.106777 0.436628 0.704671 O\n0.952983 0.570046 0.779212 O\n0.952934 0.779232 0.650810 O\n0.952951 0.650785 0.569982 O\n0.452983 0.429954 0.220788 O\n0.452934 0.220768 0.349190 O\n0.452951 0.349215 0.430018 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"S",
"O"
],
"chemical_system": "Ca-Mg-O-S",
"density": 2.7240415841309167,
"density_atomic": 0.07834997988864738,
"volume": 1837.907300099576,
"volume_molar": 7.686205878493896,
"formula_full": "Ca8 Mg16 S24 O96",
"formula_reduced": "CaMg2(SO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -974.32538608,
"energy_per_atom": -6.766148514444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -908.37338608,
"band_gap": 5.8318,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1142793,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.402000Z",
"spacegroup": 4
},
{
"id": "mp-555030",
"created_at": "2022-09-04T14:41:53.111963Z",
"structure_string": "Na4 Y4 P16 O48\n1.0\n13.204843 0.000000 0.000000\n0.000000 7.269314 0.000000\n0.000000 7.191910 9.826042\nNa Y P O\n4 4 16 48\ndirect\n0.221996 0.937616 0.061629 Na\n0.721996 0.062384 0.438371 Na\n0.278004 0.937616 0.561629 Na\n0.778004 0.062384 0.938371 Na\n0.279680 0.535093 0.477255 Y\n0.779680 0.464907 0.022745 Y\n0.720320 0.464907 0.522745 Y\n0.220320 0.535093 0.977255 Y\n0.102946 0.005925 0.244581 P\n0.092241 0.563617 0.703374 P\n0.907759 0.436383 0.296626 P\n0.592241 0.436383 0.796626 P\n0.372368 0.344572 0.802485 P\n0.614742 0.888404 0.736767 P\n0.602946 0.994075 0.255419 P\n0.407759 0.563617 0.203374 P\n0.385258 0.111596 0.263233 P\n0.397054 0.005925 0.744581 P\n0.627632 0.655428 0.197515 P\n0.872368 0.655428 0.697515 P\n0.114742 0.111596 0.763233 P\n0.897054 0.994075 0.755419 P\n0.127632 0.344572 0.302485 P\n0.885258 0.888404 0.236767 P\n0.351636 0.899159 0.396462 O\n0.312791 0.221987 0.146364 O\n0.111568 0.192536 0.094403 O\n0.113229 0.626973 0.798359 O\n0.687209 0.778013 0.853636 O\n0.833305 0.203825 0.701261 O\n0.020138 0.355381 0.361048 O\n0.837204 0.347884 0.414573 O\n0.791364 0.670240 0.606097 O\n0.366065 0.522520 0.651593 O\n0.581223 0.710865 0.704803 O\n0.125488 0.093825 0.336147 O\n0.987727 0.926758 0.290471 O\n0.633935 0.477480 0.348407 O\n0.648364 0.100841 0.603538 O\n0.851636 0.100841 0.103538 O\n0.479862 0.355381 0.861048 O\n0.187209 0.221987 0.646364 O\n0.388432 0.192536 0.594403 O\n0.133935 0.522520 0.151593 O\n0.418777 0.289135 0.295197 O\n0.520138 0.644619 0.138952 O\n0.337204 0.652116 0.085427 O\n0.662796 0.347884 0.914573 O\n0.162796 0.652116 0.585427 O\n0.386771 0.626973 0.298359 O\n0.148364 0.899159 0.896462 O\n0.812791 0.778013 0.353636 O\n0.886771 0.373027 0.201641 O\n0.291364 0.329760 0.893903 O\n0.611568 0.807464 0.405597 O\n0.888432 0.807464 0.905597 O\n0.625488 0.906175 0.163853 O\n0.012273 0.073242 0.709529 O\n0.866065 0.477480 0.848407 O\n0.613229 0.373027 0.701641 O\n0.333305 0.796175 0.798739 O\n0.374512 0.093825 0.836147 O\n0.208636 0.329760 0.393903 O\n0.874512 0.906175 0.663853 O\n0.081223 0.289135 0.795197 O\n0.708636 0.670240 0.106097 O\n0.512273 0.926758 0.790471 O\n0.666695 0.203825 0.201261 O\n0.487727 0.073242 0.209529 O\n0.979862 0.644619 0.638952 O\n0.918777 0.710865 0.204803 O\n0.166695 0.796175 0.298739 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Na",
"Y",
"P",
"O"
],
"chemical_system": "Na-O-P-Y",
"density": 3.012505150780225,
"density_atomic": 0.07633561512725155,
"volume": 943.2032463480634,
"volume_molar": 7.889031548329157,
"formula_full": "Na4 Y4 P16 O48",
"formula_reduced": "NaY(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -564.17783642,
"energy_per_atom": -7.83580328361111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -531.20183642,
"band_gap": 5.8308,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.421000Z",
"spacegroup": 14
},
{
"id": "mp-558358",
"created_at": "2022-09-04T14:39:27.517164Z",
"structure_string": "Ca4 B24 O40\n1.0\n8.819626 0.000000 0.000000\n0.000000 9.178102 0.000000\n0.000000 4.494033 8.865204\nCa B O\n4 24 40\ndirect\n0.113928 0.963220 0.778044 Ca\n0.386072 0.463220 0.778044 Ca\n0.886072 0.036780 0.221956 Ca\n0.613928 0.536780 0.221956 Ca\n0.267093 0.123765 0.078967 B\n0.767093 0.376235 0.921033 B\n0.228306 0.557473 0.502730 B\n0.026074 0.263814 0.917285 B\n0.119709 0.778676 0.557030 B\n0.444012 0.244772 0.326067 B\n0.970512 0.560796 0.782699 B\n0.728306 0.942527 0.497270 B\n0.526074 0.236186 0.082715 B\n0.271694 0.057473 0.502730 B\n0.232907 0.623765 0.078967 B\n0.973926 0.736186 0.082715 B\n0.944012 0.255228 0.673933 B\n0.732907 0.876235 0.921033 B\n0.880291 0.221324 0.442970 B\n0.555988 0.755228 0.673933 B\n0.470512 0.939204 0.217301 B\n0.619709 0.721324 0.442970 B\n0.473926 0.763814 0.917285 B\n0.380291 0.278676 0.557030 B\n0.029488 0.439204 0.217301 B\n0.771694 0.442527 0.497270 B\n0.529488 0.060796 0.782699 B\n0.055988 0.744772 0.326067 B\n0.970226 0.801058 0.196876 O\n0.311281 0.417750 0.570044 O\n0.029774 0.198942 0.803124 O\n0.630761 0.748503 0.979248 O\n0.384663 0.649703 0.047499 O\n0.860384 0.398324 0.624612 O\n0.319247 0.967666 0.168889 O\n0.130761 0.751497 0.020752 O\n0.180753 0.467666 0.168889 O\n0.506485 0.783175 0.319741 O\n0.115337 0.149703 0.047499 O\n0.819247 0.532334 0.831111 O\n0.811281 0.082250 0.429956 O\n0.049279 0.834101 0.405738 O\n0.680753 0.032334 0.831111 O\n0.730530 0.849190 0.421093 O\n0.269470 0.150810 0.578907 O\n0.188719 0.917750 0.570044 O\n0.869239 0.248503 0.979248 O\n0.529774 0.301058 0.196876 O\n0.470226 0.698942 0.803124 O\n0.577056 0.064615 0.155163 O\n0.230530 0.650810 0.578907 O\n0.549279 0.665899 0.594262 O\n0.422944 0.935385 0.844837 O\n0.369239 0.251497 0.020752 O\n0.615337 0.350297 0.952501 O\n0.139616 0.601676 0.375388 O\n0.639616 0.898324 0.624612 O\n0.884663 0.850297 0.952501 O\n0.077056 0.435385 0.844837 O\n0.769470 0.349190 0.421093 O\n0.493515 0.216825 0.680259 O\n0.360384 0.101676 0.375388 O\n0.922944 0.564615 0.155163 O\n0.688719 0.582250 0.429956 O\n0.950721 0.165899 0.594262 O\n0.006485 0.716825 0.680259 O\n0.993515 0.283175 0.319741 O\n0.450721 0.334101 0.405738 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Ca",
"B",
"O"
],
"chemical_system": "B-Ca-O",
"density": 2.4522320239295947,
"density_atomic": 0.09475827148222633,
"volume": 717.6154538947521,
"volume_molar": 6.355266580743365,
"formula_full": "Ca4 B24 O40",
"formula_reduced": "Ca(B3O5)2",
"formula_anonymous": "AB6C10",
"energy": -568.26891813,
"energy_per_atom": -8.35689585485294,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -540.78891813,
"band_gap": 5.8301,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013645,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.818000Z",
"spacegroup": 14
},
{
"id": "mp-1200123",
"created_at": "2022-09-04T14:45:54.725533Z",
"structure_string": "Na4 Sm4 P16 O48\n1.0\n13.249479 0.000000 0.000000\n0.000000 7.283794 0.000000\n0.000000 7.204605 9.979247\nNa Sm P O\n4 4 16 48\ndirect\n0.221799 0.564944 0.935451 Na\n0.278201 0.564944 0.435451 Na\n0.778201 0.435056 0.064549 Na\n0.721799 0.435056 0.564549 Na\n0.218418 0.964102 0.023024 Sm\n0.281582 0.964102 0.523024 Sm\n0.781582 0.035898 0.976976 Sm\n0.718418 0.035898 0.476976 Sm\n0.100954 0.493832 0.756492 P\n0.399046 0.493832 0.256492 P\n0.899046 0.506168 0.243508 P\n0.600954 0.506168 0.743508 P\n0.114895 0.385694 0.236218 P\n0.385105 0.385694 0.736218 P\n0.885105 0.614306 0.763782 P\n0.614895 0.614306 0.263782 P\n0.090578 0.929708 0.301642 P\n0.409422 0.929708 0.801642 P\n0.909422 0.070292 0.698358 P\n0.590578 0.070292 0.198358 P\n0.127768 0.158068 0.695956 P\n0.372232 0.158068 0.195956 P\n0.872232 0.841932 0.304044 P\n0.627768 0.841932 0.804044 P\n0.161053 0.844689 0.417569 O\n0.338947 0.844689 0.917569 O\n0.838947 0.155311 0.582431 O\n0.661053 0.155311 0.082431 O\n0.209306 0.176889 0.604719 O\n0.290694 0.176889 0.104719 O\n0.790694 0.823111 0.395281 O\n0.709306 0.823111 0.895281 O\n0.978399 0.851515 0.364842 O\n0.521601 0.851515 0.864842 O\n0.021601 0.148485 0.635158 O\n0.478399 0.148485 0.135158 O\n0.145813 0.594601 0.102551 O\n0.354187 0.594601 0.602551 O\n0.854187 0.405399 0.897449 O\n0.645813 0.405399 0.397449 O\n0.165228 0.701436 0.703639 O\n0.334772 0.701436 0.203639 O\n0.834772 0.298564 0.296361 O\n0.665228 0.298564 0.796361 O\n0.080353 0.202466 0.209931 O\n0.419647 0.202466 0.709931 O\n0.919647 0.797534 0.790069 O\n0.580353 0.797534 0.290069 O\n0.986516 0.574439 0.709972 O\n0.513484 0.574439 0.209972 O\n0.013484 0.425561 0.290028 O\n0.486516 0.425561 0.790028 O\n0.133615 0.977576 0.843814 O\n0.366385 0.977576 0.343814 O\n0.866385 0.022424 0.156186 O\n0.633615 0.022424 0.656186 O\n0.189091 0.282954 0.349294 O\n0.310909 0.282954 0.849294 O\n0.810909 0.717046 0.650706 O\n0.689091 0.717046 0.150706 O\n0.108381 0.308587 0.904392 O\n0.391619 0.308587 0.404392 O\n0.891619 0.691413 0.095608 O\n0.608381 0.691413 0.595608 O\n0.123695 0.405049 0.666352 O\n0.376305 0.405049 0.166352 O\n0.876305 0.594951 0.333648 O\n0.623695 0.594951 0.833648 O\n0.111265 0.863552 0.208779 O\n0.388735 0.863552 0.708779 O\n0.888735 0.136448 0.791221 O\n0.611265 0.136448 0.291221 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Na",
"Sm",
"P",
"O"
],
"chemical_system": "Na-O-P-Sm",
"density": 3.3742301623680326,
"density_atomic": 0.0747615451279966,
"volume": 963.0619575442341,
"volume_molar": 8.055131484628502,
"formula_full": "Na4 Sm4 P16 O48",
"formula_reduced": "NaSm(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -557.43745944,
"energy_per_atom": -7.742186936666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -524.46145944,
"band_gap": 5.8294,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0010198,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:12.686000Z",
"spacegroup": 14
},
{
"id": "mp-23784",
"created_at": "2022-09-04T14:45:25.974355Z",
"structure_string": "Na8 B8 H64 O16\n1.0\n6.893439 0.000000 0.000000\n0.000000 10.320366 0.000000\n0.000000 0.000000 12.067555\nNa B H O\n8 8 64 16\ndirect\n0.952589 0.829331 0.987853 Na\n0.452589 0.170669 0.512147 Na\n0.547411 0.329331 0.012147 Na\n0.047411 0.670669 0.487853 Na\n0.047411 0.170669 0.012147 Na\n0.547411 0.829331 0.487853 Na\n0.452589 0.670669 0.987853 Na\n0.952589 0.329331 0.512147 Na\n0.097715 0.612300 0.850077 B\n0.597715 0.387700 0.649923 B\n0.402285 0.112300 0.149923 B\n0.902285 0.887700 0.350077 B\n0.902285 0.387700 0.149923 B\n0.402285 0.612300 0.350077 B\n0.597715 0.887700 0.850077 B\n0.097715 0.112300 0.649923 B\n0.268941 0.610000 0.822707 H\n0.768941 0.390000 0.677293 H\n0.231059 0.110000 0.177293 H\n0.731059 0.890000 0.322707 H\n0.731059 0.390000 0.177293 H\n0.231059 0.610000 0.322707 H\n0.768941 0.890000 0.822707 H\n0.268941 0.110000 0.677293 H\n0.018837 0.511500 0.816684 H\n0.518837 0.488500 0.683316 H\n0.481163 0.011500 0.183316 H\n0.981163 0.988500 0.316684 H\n0.981163 0.488500 0.183316 H\n0.481163 0.511500 0.316684 H\n0.518837 0.988500 0.816684 H\n0.018837 0.011500 0.683316 H\n0.894031 0.490213 0.318548 H\n0.394031 0.509787 0.181452 H\n0.605969 0.990213 0.681452 H\n0.105969 0.009787 0.818548 H\n0.105969 0.509787 0.681452 H\n0.605969 0.490213 0.818548 H\n0.394031 0.009787 0.318548 H\n0.894031 0.990213 0.181452 H\n0.016511 0.205102 0.692603 H\n0.212601 0.475304 0.111864 H\n0.787399 0.024696 0.611864 H\n0.287399 0.975304 0.888136 H\n0.287399 0.475304 0.611864 H\n0.787399 0.524696 0.888136 H\n0.212601 0.975304 0.388136 H\n0.712601 0.024696 0.111864 H\n0.016511 0.705102 0.807397 H\n0.516511 0.294898 0.692603 H\n0.483489 0.205102 0.192603 H\n0.983489 0.794898 0.307397 H\n0.983489 0.294898 0.192603 H\n0.483489 0.705102 0.307397 H\n0.516511 0.794898 0.807397 H\n0.082514 0.114379 0.548774 H\n0.233181 0.267153 0.322418 H\n0.733181 0.732847 0.177582 H\n0.266819 0.767153 0.677582 H\n0.766819 0.232847 0.822418 H\n0.766819 0.732847 0.677582 H\n0.266819 0.267153 0.822418 H\n0.733181 0.232847 0.322418 H\n0.233181 0.767153 0.177582 H\n0.306477 0.394277 0.376339 H\n0.806477 0.605723 0.123661 H\n0.193523 0.894277 0.623661 H\n0.693523 0.105723 0.876339 H\n0.693523 0.605723 0.623661 H\n0.193523 0.394277 0.876339 H\n0.806477 0.105723 0.376339 H\n0.306477 0.894277 0.123661 H\n0.082514 0.614379 0.951226 H\n0.582514 0.385621 0.548774 H\n0.417486 0.114379 0.048774 H\n0.917486 0.885621 0.451226 H\n0.917486 0.385621 0.048774 H\n0.417486 0.614379 0.451226 H\n0.582514 0.885621 0.951226 H\n0.712601 0.524696 0.388136 H\n0.249356 0.809458 0.105581 O\n0.749356 0.190542 0.394419 O\n0.250644 0.309458 0.894419 O\n0.750644 0.690542 0.605581 O\n0.750644 0.190542 0.894419 O\n0.250644 0.809458 0.605581 O\n0.749356 0.690542 0.105581 O\n0.249356 0.309458 0.394419 O\n0.852805 0.009207 0.104957 O\n0.352805 0.990793 0.395043 O\n0.647195 0.509207 0.895043 O\n0.147195 0.490793 0.604957 O\n0.147195 0.990793 0.895043 O\n0.647195 0.009207 0.604957 O\n0.352805 0.490793 0.104957 O\n0.852805 0.509207 0.395043 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Na",
"B",
"H",
"O"
],
"chemical_system": "B-H-Na-O",
"density": 1.1429210439309605,
"density_atomic": 0.11182036614372619,
"volume": 858.5198145086399,
"volume_molar": 5.385549133562624,
"formula_full": "Na8 B8 H64 O16",
"formula_reduced": "NaB(H4O)2",
"formula_anonymous": "ABC2D8",
"energy": -435.40110236,
"energy_per_atom": -4.535428149583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -424.40910236,
"band_gap": 5.8288,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.76e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:06.097000Z",
"spacegroup": 61
},
{
"id": "mp-605108",
"created_at": "2022-09-04T14:44:17.962990Z",
"structure_string": "Al4 P6 H22 O26\n1.0\n10.049414 0.000000 0.000000\n0.000000 7.721970 0.000000\n0.000000 3.034393 7.604899\nAl P H O\n4 6 22 26\ndirect\n0.146487 0.563885 0.975158 Al\n0.423232 0.087251 0.631688 Al\n0.646487 0.436115 0.024842 Al\n0.923232 0.912749 0.368312 Al\n0.419595 0.745896 0.009042 P\n0.919595 0.254104 0.990958 P\n0.624965 0.044214 0.348964 P\n0.868820 0.718745 0.082122 P\n0.124965 0.955786 0.651036 P\n0.368820 0.281255 0.917878 P\n0.599997 0.960072 0.226996 H\n0.182072 0.793341 0.378049 H\n0.828877 0.850184 0.918068 H\n0.099997 0.039928 0.773004 H\n0.328877 0.149816 0.081932 H\n0.598515 0.214293 0.786818 H\n0.588085 0.733752 0.761281 H\n0.949003 0.134378 0.901767 H\n0.389481 0.448828 0.465091 H\n0.098515 0.785707 0.213182 H\n0.807876 0.395585 0.376642 H\n0.468845 0.372434 0.334982 H\n0.229259 0.329646 0.298629 H\n0.088085 0.266248 0.238719 H\n0.392450 0.763039 0.489432 H\n0.307876 0.604415 0.623358 H\n0.968845 0.627566 0.665018 H\n0.889481 0.551172 0.534909 H\n0.449003 0.865622 0.098233 H\n0.729259 0.670354 0.701371 H\n0.892450 0.236961 0.510568 H\n0.682072 0.206659 0.621951 H\n0.600017 0.163176 0.692153 O\n0.627714 0.256895 0.253199 O\n0.013409 0.422237 0.917288 O\n0.272929 0.696276 0.051052 O\n0.657718 0.635850 0.789165 O\n0.513409 0.577763 0.082712 O\n0.018501 0.684696 0.069165 O\n0.404759 0.337358 0.433282 O\n0.334792 0.656785 0.498594 O\n0.157718 0.364150 0.210835 O\n0.834792 0.343215 0.501406 O\n0.007424 0.010527 0.520876 O\n0.100017 0.836824 0.307847 O\n0.283336 0.456116 0.880340 O\n0.518501 0.315304 0.930835 O\n0.947904 0.148401 0.187814 O\n0.447904 0.851599 0.812186 O\n0.256375 0.034180 0.558813 O\n0.127714 0.743105 0.746801 O\n0.507424 0.989473 0.479124 O\n0.904759 0.662642 0.566718 O\n0.345871 0.196270 0.778240 O\n0.783336 0.543884 0.119660 O\n0.756375 0.965820 0.441187 O\n0.845871 0.803730 0.221760 O\n0.772929 0.303724 0.948948 O\n",
"nsites": 58,
"nelements": 4,
"elements": [
"Al",
"P",
"H",
"O"
],
"chemical_system": "Al-H-O-P",
"density": 2.05946798649539,
"density_atomic": 0.09828012381429198,
"volume": 590.1498466729199,
"volume_molar": 6.127526631304726,
"formula_full": "Al4 P6 H22 O26",
"formula_reduced": "Al2P3H11O13",
"formula_anonymous": "A2B3C11D13",
"energy": -363.16675554,
"energy_per_atom": -6.261495785172413,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -345.30475554,
"band_gap": 5.8284,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009365,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.176000Z",
"spacegroup": 4
},
{
"id": "mp-676779",
"created_at": "2022-09-04T14:42:16.118511Z",
"structure_string": "Na1 Ho2 F7\n1.0\n4.055527 0.000000 0.000000\n-1.521549 -3.783033 0.000000\n-0.282885 0.093014 -9.231586\nNa Ho F\n1 2 7\ndirect\n0.986611 0.004457 0.008165 Na\n0.389058 0.636646 0.676713 Ho\n0.656068 0.275807 0.339052 Ho\n0.334890 0.702214 0.902182 F\n0.384703 0.127983 0.569814 F\n0.894151 0.613988 0.561939 F\n0.919637 0.110149 0.755084 F\n0.041192 0.019877 0.280526 F\n0.396741 0.664496 0.374038 F\n0.663615 0.349716 0.115820 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Na",
"Ho",
"F"
],
"chemical_system": "F-Ho-Na",
"density": 5.6961042884543005,
"density_atomic": 0.07060512940041734,
"volume": 141.63276924666172,
"volume_molar": 8.52932472631996,
"formula_full": "Na1 Ho2 F7",
"formula_reduced": "NaHo2F7",
"formula_anonymous": "AB2C7",
"energy": -64.12294922,
"energy_per_atom": -6.412294921999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.88894922,
"band_gap": 5.8282,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002497,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.774000Z",
"spacegroup": 1
},
{
"id": "mp-1198124",
"created_at": "2022-09-04T14:43:48.901961Z",
"structure_string": "Cs4 B8 P8 H4 O36\n1.0\n12.681567 0.000000 0.000000\n0.000000 6.948909 0.000000\n0.000000 1.311364 9.021917\nCs B P H O\n4 8 8 4 36\ndirect\n0.379530 0.277925 0.191834 Cs\n0.879530 0.722075 0.308166 Cs\n0.620470 0.722075 0.808166 Cs\n0.120470 0.277925 0.691834 Cs\n0.145993 0.925297 0.139804 B\n0.645993 0.074703 0.360196 B\n0.854007 0.074703 0.860196 B\n0.354007 0.925297 0.639804 B\n0.134718 0.619673 0.028259 B\n0.634718 0.380327 0.471741 B\n0.865282 0.380327 0.971741 B\n0.365282 0.619673 0.528259 B\n0.205382 0.857712 0.442499 P\n0.705382 0.142288 0.057501 P\n0.794618 0.142288 0.557501 P\n0.294618 0.857712 0.942499 P\n0.541629 0.718836 0.334470 P\n0.041629 0.281164 0.165530 P\n0.458371 0.281164 0.665530 P\n0.958371 0.718836 0.834470 P\n0.486149 0.770585 0.102798 H\n0.986149 0.229415 0.397202 H\n0.513851 0.229415 0.897202 H\n0.013851 0.770585 0.602798 H\n0.215877 0.996728 0.010617 O\n0.715877 0.003272 0.489383 O\n0.784123 0.003272 0.989383 O\n0.284123 0.996728 0.510617 O\n0.556601 0.931378 0.360124 O\n0.056601 0.068622 0.139876 O\n0.443399 0.068622 0.639876 O\n0.943399 0.931378 0.860124 O\n0.214236 0.932439 0.273363 O\n0.714236 0.067561 0.226637 O\n0.785764 0.067561 0.726637 O\n0.285764 0.932439 0.773363 O\n0.094133 0.860995 0.499254 O\n0.594133 0.139005 0.000746 O\n0.905867 0.139005 0.500746 O\n0.405867 0.860995 0.999254 O\n0.101335 0.738925 0.132607 O\n0.601335 0.261075 0.367393 O\n0.898665 0.261075 0.867393 O\n0.398665 0.738925 0.632607 O\n0.546791 0.697929 0.166279 O\n0.046791 0.302071 0.333721 O\n0.453209 0.302071 0.833721 O\n0.953209 0.697929 0.666279 O\n0.254262 0.648629 0.478697 O\n0.754262 0.351371 0.021303 O\n0.745738 0.351371 0.521303 O\n0.245738 0.648629 0.978697 O\n0.431171 0.647023 0.386612 O\n0.931171 0.352977 0.113388 O\n0.568829 0.352977 0.613388 O\n0.068829 0.647023 0.886612 O\n0.131313 0.405772 0.086208 O\n0.631313 0.594228 0.413792 O\n0.868687 0.594228 0.913792 O\n0.368687 0.405772 0.586208 O\n",
"nsites": 60,
"nelements": 5,
"elements": [
"Cs",
"B",
"P",
"H",
"O"
],
"chemical_system": "B-Cs-H-O-P",
"density": 3.0199656670919017,
"density_atomic": 0.0754680064896935,
"volume": 795.0388885413857,
"volume_molar": 7.9797268274502935,
"formula_full": "Cs4 B8 P8 H4 O36",
"formula_reduced": "CsB2P2HO9",
"formula_anonymous": "ABC2D2E9",
"energy": -449.54884695,
"energy_per_atom": -7.4924807824999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -424.81684695,
"band_gap": 5.827,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008484,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:18.028000Z",
"spacegroup": 14
},
{
"id": "mp-706281",
"created_at": "2022-09-04T14:47:40.268883Z",
"structure_string": "Na4 H16 C4 N4 O8\n1.0\n10.619740 0.000000 0.000000\n0.000000 6.037347 0.000000\n0.000000 1.418345 6.490214\nNa H C N O\n4 16 4 4 8\ndirect\n0.671803 0.998030 0.434993 Na\n0.171803 0.001970 0.065007 Na\n0.328197 0.001970 0.565007 Na\n0.828197 0.998030 0.934993 Na\n0.883164 0.283644 0.219444 H\n0.383164 0.716356 0.280556 H\n0.116836 0.716356 0.780556 H\n0.616836 0.283644 0.719444 H\n0.754527 0.396182 0.138831 H\n0.254527 0.603818 0.361169 H\n0.245473 0.603818 0.861169 H\n0.745473 0.396182 0.638831 H\n0.993749 0.645179 0.195091 H\n0.493749 0.354821 0.304909 H\n0.006251 0.354821 0.804909 H\n0.506251 0.645179 0.695091 H\n0.950927 0.823282 0.318310 H\n0.450927 0.176718 0.181690 H\n0.049073 0.176718 0.681690 H\n0.549073 0.823282 0.818310 H\n0.565319 0.677028 0.200992 C\n0.065319 0.322972 0.299008 C\n0.434681 0.322972 0.799008 C\n0.934681 0.677028 0.700992 C\n0.656317 0.766515 0.118383 N\n0.156317 0.233485 0.381617 N\n0.343683 0.233485 0.881617 N\n0.843683 0.766515 0.618383 N\n0.796658 0.249247 0.177307 O\n0.296658 0.750753 0.322693 O\n0.203342 0.750753 0.822693 O\n0.703342 0.249247 0.677307 O\n0.979611 0.809482 0.181919 O\n0.479611 0.190518 0.318081 O\n0.020389 0.190518 0.818081 O\n0.520389 0.809482 0.681919 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Na",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-Na-O",
"density": 1.35738080903017,
"density_atomic": 0.08651341624528518,
"volume": 416.12043036113414,
"volume_molar": 6.960932790962576,
"formula_full": "Na4 H16 C4 N4 O8",
"formula_reduced": "NaH4CNO2",
"formula_anonymous": "ABCD2E4",
"energy": -203.08615132,
"energy_per_atom": -5.641281981111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.14615132,
"band_gap": 5.825200000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004239,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:18.847000Z",
"spacegroup": 14
},
{
"id": "mp-1195468",
"created_at": "2022-09-04T14:44:17.875598Z",
"structure_string": "Na4 Ho4 P16 O48\n1.0\n13.161852 0.000000 0.000000\n0.000000 7.240720 0.000000\n0.000000 7.206977 9.798855\nNa Ho P O\n4 4 16 48\ndirect\n0.722375 0.563481 0.936940 Na\n0.777625 0.563481 0.436940 Na\n0.277625 0.436519 0.063060 Na\n0.222375 0.436519 0.563060 Na\n0.719444 0.964364 0.022956 Ho\n0.780556 0.964364 0.522956 Ho\n0.280556 0.035636 0.977044 Ho\n0.219444 0.035636 0.477044 Ho\n0.871591 0.154660 0.197555 P\n0.628409 0.154660 0.697555 P\n0.128409 0.845340 0.802445 P\n0.371591 0.845340 0.302445 P\n0.897362 0.493946 0.255259 P\n0.602638 0.493946 0.755259 P\n0.102638 0.506054 0.744741 P\n0.397362 0.506054 0.244741 P\n0.115392 0.611803 0.262840 P\n0.384608 0.611803 0.762840 P\n0.884608 0.388197 0.737160 P\n0.615392 0.388197 0.237160 P\n0.091897 0.066096 0.201385 P\n0.408103 0.066096 0.701385 P\n0.908103 0.933904 0.798615 P\n0.591897 0.933904 0.298615 P\n0.648509 0.602181 0.103310 O\n0.851491 0.602181 0.603310 O\n0.351491 0.397819 0.896690 O\n0.148509 0.397819 0.396690 O\n0.610654 0.304933 0.905759 O\n0.889346 0.304933 0.405759 O\n0.389346 0.695067 0.094241 O\n0.110654 0.695067 0.594241 O\n0.789900 0.169445 0.106261 O\n0.710100 0.169445 0.606261 O\n0.210100 0.830555 0.893739 O\n0.289900 0.830555 0.393739 O\n0.865807 0.975995 0.348793 O\n0.634193 0.975995 0.848793 O\n0.134193 0.024005 0.651207 O\n0.365807 0.024005 0.151207 O\n0.978951 0.145534 0.137230 O\n0.521049 0.145534 0.637230 O\n0.021049 0.854466 0.862770 O\n0.478951 0.854466 0.362770 O\n0.874412 0.406345 0.163602 O\n0.625588 0.406345 0.663602 O\n0.125588 0.593655 0.836398 O\n0.374412 0.593655 0.336398 O\n0.833232 0.704903 0.200585 O\n0.666768 0.704903 0.700585 O\n0.166768 0.295097 0.799415 O\n0.333232 0.295097 0.299415 O\n0.012780 0.573968 0.208625 O\n0.487220 0.573968 0.708625 O\n0.987220 0.426032 0.791375 O\n0.512780 0.426032 0.291375 O\n0.081042 0.790067 0.294196 O\n0.418958 0.790067 0.794196 O\n0.918958 0.209933 0.705804 O\n0.581042 0.209933 0.205804 O\n0.188578 0.723004 0.146019 O\n0.311422 0.723004 0.646019 O\n0.811422 0.276996 0.853981 O\n0.688578 0.276996 0.353981 O\n0.112951 0.130930 0.295922 O\n0.387049 0.130930 0.795922 O\n0.887049 0.869070 0.704078 O\n0.612951 0.869070 0.204078 O\n0.162643 0.153508 0.083310 O\n0.337357 0.153508 0.583310 O\n0.837357 0.846492 0.916690 O\n0.662643 0.846492 0.416690 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Na",
"Ho",
"P",
"O"
],
"chemical_system": "Ho-Na-O-P",
"density": 3.583438920809085,
"density_atomic": 0.07710071555817924,
"volume": 933.8434731603716,
"volume_molar": 7.810745615526444,
"formula_full": "Na4 Ho4 P16 O48",
"formula_reduced": "NaHo(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -556.96829715,
"energy_per_atom": -7.73567079375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -523.99229715,
"band_gap": 5.8251,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.7e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:39.035000Z",
"spacegroup": 14
},
{
"id": "mp-757796",
"created_at": "2022-09-04T14:47:22.613349Z",
"structure_string": "Al8 H40 S12 O68\n1.0\n10.909796 0.000000 0.000000\n0.000000 5.537871 0.000000\n0.000000 3.161317 20.831094\nAl H S O\n8 40 12 68\ndirect\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.239129 0.101262 0.812774 Al\n0.739129 0.898738 0.687226 Al\n0.260871 0.101262 0.312774 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.760871 0.898738 0.187226 Al\n0.674482 0.637409 0.292103 H\n0.824699 0.603606 0.288446 H\n0.872976 0.136927 0.762383 H\n0.921164 0.201743 0.689894 H\n0.561321 0.189979 0.702844 H\n0.435814 0.184224 0.594893 H\n0.091703 0.174729 0.584428 H\n0.324699 0.396394 0.211554 H\n0.607573 0.071699 0.774094 H\n0.174482 0.362591 0.207897 H\n0.164623 0.179052 0.519038 H\n0.386587 0.102441 0.528528 H\n0.886587 0.897559 0.971472 H\n0.664623 0.820948 0.980962 H\n0.107573 0.928301 0.725906 H\n0.591703 0.825271 0.915572 H\n0.935814 0.815776 0.905107 H\n0.627024 0.136927 0.262383 H\n0.578836 0.201743 0.189894 H\n0.938679 0.189979 0.202844 H\n0.061321 0.810021 0.797156 H\n0.421164 0.798257 0.810106 H\n0.372976 0.863073 0.737617 H\n0.064186 0.184224 0.094893 H\n0.408297 0.174729 0.084428 H\n0.892427 0.071699 0.274094 H\n0.335377 0.179052 0.019038 H\n0.113413 0.102441 0.028528 H\n0.613413 0.897559 0.471472 H\n0.835377 0.820948 0.480962 H\n0.825518 0.637409 0.792103 H\n0.392427 0.928301 0.225906 H\n0.675301 0.603606 0.788446 H\n0.908297 0.825271 0.415572 H\n0.564186 0.815776 0.405107 H\n0.438679 0.810021 0.297156 H\n0.078836 0.798257 0.310106 H\n0.127024 0.863073 0.237617 H\n0.175301 0.396394 0.711554 H\n0.325518 0.362591 0.707897 H\n0.505249 0.707813 0.133702 S\n0.007273 0.650564 0.140558 S\n0.507273 0.349436 0.359442 S\n0.746952 0.220677 0.546754 S\n0.005249 0.292187 0.366298 S\n0.246952 0.779323 0.953246 S\n0.753048 0.220677 0.046754 S\n0.994751 0.707813 0.633702 S\n0.253048 0.779323 0.453246 S\n0.492727 0.650564 0.640558 S\n0.992727 0.349436 0.859442 S\n0.494751 0.292187 0.866298 S\n0.089010 0.833077 0.161764 O\n0.750454 0.677087 0.265759 O\n0.639151 0.740131 0.145573 O\n0.545641 0.604059 0.332188 O\n0.877574 0.680956 0.159475 O\n0.491050 0.706790 0.063158 O\n0.668035 0.431683 0.521599 O\n0.013709 0.676563 0.069097 O\n0.964202 0.525324 0.328971 O\n0.875401 0.309903 0.548091 O\n0.117910 0.284072 0.545010 O\n0.464202 0.474676 0.171029 O\n0.513709 0.323437 0.430903 O\n0.566623 0.081939 0.850588 O\n0.991050 0.293210 0.436842 O\n0.236113 0.976984 0.992378 O\n0.447074 0.204043 0.548195 O\n0.861503 0.102199 0.717553 O\n0.377574 0.319044 0.340525 O\n0.045641 0.395941 0.167812 O\n0.709801 0.137224 0.614493 O\n0.616133 0.065491 0.727167 O\n0.139151 0.259869 0.354427 O\n0.250454 0.322913 0.234241 O\n0.831965 0.431683 0.021599 O\n0.116133 0.934509 0.772833 O\n0.209801 0.862776 0.885507 O\n0.589010 0.166923 0.338236 O\n0.361503 0.897801 0.782447 O\n0.947074 0.795957 0.951805 O\n0.624599 0.309903 0.048091 O\n0.736113 0.023016 0.507622 O\n0.382090 0.284072 0.045010 O\n0.066623 0.918061 0.649412 O\n0.933377 0.081939 0.350588 O\n0.617910 0.715928 0.954990 O\n0.263887 0.976984 0.492378 O\n0.375401 0.690097 0.951909 O\n0.052926 0.204043 0.048195 O\n0.638497 0.102199 0.217553 O\n0.410990 0.833077 0.661764 O\n0.790199 0.137224 0.114493 O\n0.883867 0.065491 0.227167 O\n0.168035 0.568317 0.978401 O\n0.749546 0.677087 0.765759 O\n0.860849 0.740131 0.645573 O\n0.383867 0.934509 0.272833 O\n0.290199 0.862776 0.385507 O\n0.954359 0.604059 0.832188 O\n0.622426 0.680956 0.659475 O\n0.138497 0.897801 0.282447 O\n0.552926 0.795957 0.451805 O\n0.763887 0.023016 0.007622 O\n0.008950 0.706790 0.563158 O\n0.433377 0.918061 0.149412 O\n0.486291 0.676563 0.569097 O\n0.535798 0.525324 0.828971 O\n0.882090 0.715928 0.454990 O\n0.124599 0.690097 0.451909 O\n0.035798 0.474676 0.671029 O\n0.986291 0.323437 0.930903 O\n0.331965 0.568317 0.478401 O\n0.508950 0.293210 0.936842 O\n0.122426 0.319044 0.840525 O\n0.454359 0.395941 0.667812 O\n0.360849 0.259869 0.854427 O\n0.249546 0.322913 0.734241 O\n0.910990 0.166923 0.838236 O\n",
"nsites": 128,
"nelements": 4,
"elements": [
"Al",
"H",
"S",
"O"
],
"chemical_system": "Al-H-O-S",
"density": 2.281128320168636,
"density_atomic": 0.1017040918244032,
"volume": 1258.5530995252177,
"volume_molar": 5.921237436933712,
"formula_full": "Al8 H40 S12 O68",
"formula_reduced": "Al2H10S3O17",
"formula_anonymous": "A2B3C10D17",
"energy": -788.92348525,
"energy_per_atom": -6.163464728515625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -742.20748525,
"band_gap": 5.8229,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:08.668000Z",
"spacegroup": 14
},
{
"id": "mp-554315",
"created_at": "2022-09-04T14:40:42.980475Z",
"structure_string": "Ca4 Be4 B8 O20\n1.0\n3.793860 0.000000 0.000000\n0.000000 5.222663 0.000000\n0.000000 2.921972 17.112451\nCa Be B O\n4 4 8 20\ndirect\n0.882092 0.725822 0.574335 Ca\n0.117908 0.274178 0.425665 Ca\n0.382092 0.274178 0.925665 Ca\n0.617908 0.725822 0.074335 Ca\n0.765445 0.605582 0.788861 Be\n0.265445 0.394418 0.711139 Be\n0.734555 0.605582 0.288861 Be\n0.234555 0.394418 0.211139 Be\n0.748308 0.096592 0.787114 B\n0.027400 0.795426 0.904528 B\n0.248308 0.903408 0.712886 B\n0.251692 0.903408 0.212886 B\n0.972600 0.204574 0.095472 B\n0.527400 0.204574 0.595472 B\n0.472600 0.795426 0.404528 B\n0.751692 0.096592 0.287114 B\n0.404345 0.958992 0.632909 O\n0.426229 0.425076 0.623657 O\n0.021722 0.127758 0.724209 O\n0.740907 0.209360 0.532323 O\n0.095655 0.958992 0.132909 O\n0.259093 0.790640 0.467677 O\n0.052874 0.659570 0.717771 O\n0.759093 0.209360 0.032323 O\n0.521722 0.872242 0.775791 O\n0.947126 0.340430 0.282229 O\n0.073771 0.425076 0.123657 O\n0.573771 0.574924 0.376343 O\n0.240907 0.790640 0.967677 O\n0.978278 0.872242 0.275791 O\n0.904345 0.041008 0.867091 O\n0.447126 0.659570 0.217771 O\n0.595655 0.041008 0.367091 O\n0.478278 0.127758 0.224209 O\n0.552874 0.340430 0.782229 O\n0.926229 0.574924 0.876343 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ca",
"Be",
"B",
"O"
],
"chemical_system": "B-Be-Ca-O",
"density": 2.952318989651343,
"density_atomic": 0.10617370663733654,
"volume": 339.06699822553253,
"volume_molar": 5.671969973291186,
"formula_full": "Ca4 Be4 B8 O20",
"formula_reduced": "CaBeB2O5",
"formula_anonymous": "ABC2D5",
"energy": -287.6437522,
"energy_per_atom": -7.990104227777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -273.9037522,
"band_gap": 5.822699999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001191,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.070000Z",
"spacegroup": 14
}
]
}