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=nsites&page=12184",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=12182",
"results": [
{
"id": "mp-1200013",
"created_at": "2022-09-04T14:40:08.944322Z",
"structure_string": "Rb36 Mg12 B58 O116 F2\n1.0\n-11.201579 -0.000000 0.035545\n-5.600790 10.010119 0.017773\n0.025968 0.000000 -31.502944\nRb Mg B O F\n36 12 58 116 2\ndirect\n0.506499 0.672691 0.269016 Rb\n0.820810 0.672691 0.230984 Rb\n0.493501 0.327309 0.730984 Rb\n0.179190 0.327309 0.769016 Rb\n0.164147 0.984560 0.233597 Rb\n0.851294 0.984560 0.266403 Rb\n0.835853 0.015440 0.766403 Rb\n0.148706 0.015440 0.733597 Rb\n0.498082 0.362231 0.229678 Rb\n0.139687 0.362231 0.270322 Rb\n0.501918 0.637769 0.770322 Rb\n0.860313 0.637769 0.729678 Rb\n0.518742 0.747456 0.380010 Rb\n0.733801 0.747456 0.119990 Rb\n0.481258 0.252544 0.619990 Rb\n0.266199 0.252544 0.880010 Rb\n0.190389 0.696493 0.428477 Rb\n0.113117 0.696493 0.071523 Rb\n0.809611 0.303507 0.571523 Rb\n0.886883 0.303507 0.928477 Rb\n0.791183 0.384683 0.435027 Rb\n0.824133 0.384683 0.064973 Rb\n0.208817 0.615317 0.564973 Rb\n0.175867 0.615317 0.935027 Rb\n0.465559 0.360961 0.097872 Rb\n0.173480 0.360961 0.402128 Rb\n0.534441 0.639039 0.902128 Rb\n0.826520 0.639039 0.597872 Rb\n0.128678 0.050956 0.108540 Rb\n0.820366 0.050956 0.391460 Rb\n0.871322 0.949044 0.891460 Rb\n0.179634 0.949044 0.608540 Rb\n0.495075 0.053322 0.436974 Rb\n0.451603 0.053322 0.063026 Rb\n0.504925 0.946678 0.563026 Rb\n0.548397 0.946678 0.936974 Rb\n0.126458 0.077501 0.345325 Mg\n0.796041 0.077501 0.154675 Mg\n0.873542 0.922499 0.654675 Mg\n0.203959 0.922499 0.845325 Mg\n0.430315 0.693827 0.160688 Mg\n0.875858 0.693827 0.339312 Mg\n0.569685 0.306173 0.839312 Mg\n0.124142 0.306173 0.660688 Mg\n0.474997 0.675998 0.511765 Mg\n0.849005 0.675998 0.988235 Mg\n0.525003 0.324002 0.488235 Mg\n0.150995 0.324002 0.011765 Mg\n0.241468 0.777018 0.329939 B\n0.981514 0.777018 0.170061 B\n0.758532 0.222982 0.670061 B\n0.018486 0.222982 0.829939 B\n0.365853 0.519734 0.333641 B\n0.114413 0.519734 0.166359 B\n0.634147 0.480266 0.666359 B\n0.885587 0.480266 0.833641 B\n0.218653 0.653324 0.196546 B\n0.128023 0.653324 0.303454 B\n0.781347 0.346676 0.803454 B\n0.871977 0.346676 0.696546 B\n0.414738 0.690942 0.070474 B\n0.894320 0.690942 0.429526 B\n0.585262 0.309058 0.929526 B\n0.105680 0.309058 0.570474 B\n0.737895 0.489305 0.173651 B\n0.772799 0.489305 0.326349 B\n0.262105 0.510695 0.826349 B\n0.227201 0.510695 0.673651 B\n0.622296 0.381219 0.338303 B\n0.996485 0.381219 0.161697 B\n0.377704 0.618781 0.661697 B\n0.003515 0.618781 0.838303 B\n0.473754 0.368187 0.396077 B\n0.158059 0.368187 0.103923 B\n0.526246 0.631813 0.603923 B\n0.841941 0.631813 0.896077 B\n0.496308 0.007384 0.250000 B\n0.503692 0.992616 0.750000 B\n0.368243 0.088012 0.319863 B\n0.543745 0.088012 0.180137 B\n0.631757 0.911988 0.680137 B\n0.456255 0.911988 0.819863 B\n0.442949 0.937864 0.178814 B\n0.619187 0.937864 0.321186 B\n0.557051 0.062136 0.821186 B\n0.380813 0.062136 0.678814 B\n0.097709 0.094537 0.439296 B\n0.807754 0.094537 0.060704 B\n0.902291 0.905463 0.560704 B\n0.192246 0.905463 0.939296 B\n0.821614 0.844414 0.493348 B\n0.333972 0.844414 0.006652 B\n0.178386 0.155586 0.506652 B\n0.666028 0.155586 0.993348 B\n0.226969 0.917959 0.492695 B\n0.855072 0.917959 0.007305 B\n0.773031 0.082041 0.507305 B\n0.144928 0.082041 0.992695 B\n0.864608 0.251628 0.309802 B\n0.883764 0.251628 0.190198 B\n0.135392 0.748372 0.690198 B\n0.116236 0.748372 0.809802 B\n0.689109 0.727619 0.469580 B\n0.583272 0.727619 0.030420 B\n0.310891 0.272381 0.530420 B\n0.416728 0.272381 0.969580 B\n0.214037 0.535048 0.193620 O\n0.250915 0.535048 0.306380 O\n0.785963 0.464952 0.806380 O\n0.749085 0.464952 0.693620 O\n0.497529 0.439268 0.313132 O\n0.063203 0.439268 0.186868 O\n0.502471 0.560732 0.686868 O\n0.936797 0.560732 0.813132 O\n0.620791 0.605083 0.178278 O\n0.774126 0.605083 0.321722 O\n0.379209 0.394917 0.821722 O\n0.225874 0.394917 0.678278 O\n0.665725 0.485246 0.347201 O\n0.849028 0.485246 0.152799 O\n0.334275 0.514754 0.652799 O\n0.150972 0.514754 0.847201 O\n0.249979 0.153692 0.341482 O\n0.596329 0.153692 0.158518 O\n0.750021 0.846308 0.658518 O\n0.403671 0.846308 0.841482 O\n0.184243 0.458698 0.125616 O\n0.357059 0.458698 0.374384 O\n0.815757 0.541302 0.874384 O\n0.642941 0.541302 0.625616 O\n0.333820 0.658044 0.206024 O\n0.008136 0.658044 0.293976 O\n0.666180 0.341956 0.793976 O\n0.991864 0.341956 0.706024 O\n0.035960 0.128854 0.401071 O\n0.835185 0.128854 0.098929 O\n0.964040 0.871146 0.598929 O\n0.164815 0.871146 0.901071 O\n0.386177 0.642329 0.105547 O\n0.971494 0.642329 0.394453 O\n0.613823 0.357671 0.894453 O\n0.028506 0.357671 0.605547 O\n0.976864 0.132140 0.304284 O\n0.890996 0.132140 0.195716 O\n0.023136 0.867860 0.695716 O\n0.109004 0.867860 0.804284 O\n0.249862 0.889337 0.333811 O\n0.860801 0.889337 0.166189 O\n0.750138 0.110663 0.666189 O\n0.139199 0.110663 0.833811 O\n0.493242 0.014526 0.342707 O\n0.492232 0.014526 0.157293 O\n0.506758 0.985474 0.657293 O\n0.507768 0.985474 0.842707 O\n0.373815 0.091349 0.275913 O\n0.534836 0.091349 0.224087 O\n0.626185 0.908651 0.724087 O\n0.465164 0.908651 0.775913 O\n0.381027 0.882888 0.156117 O\n0.736085 0.882888 0.343883 O\n0.618973 0.117112 0.843883 O\n0.263915 0.117112 0.656117 O\n0.347568 0.656514 0.344526 O\n0.995919 0.656514 0.155474 O\n0.652432 0.343486 0.655474 O\n0.004081 0.343486 0.844526 O\n0.463262 0.920772 0.222489 O\n0.615966 0.920772 0.277511 O\n0.536738 0.079228 0.777511 O\n0.384034 0.079228 0.722489 O\n0.096432 0.776614 0.188875 O\n0.126955 0.776614 0.311125 O\n0.903568 0.223386 0.811125 O\n0.873045 0.223386 0.688875 O\n0.155865 0.960790 0.453624 O\n0.883345 0.960790 0.046376 O\n0.844135 0.039210 0.546376 O\n0.116655 0.039210 0.953624 O\n0.279863 0.788653 0.504079 O\n0.931484 0.788653 0.995921 O\n0.720137 0.211347 0.495921 O\n0.068516 0.211347 0.004079 O\n0.753008 0.369053 0.190418 O\n0.877939 0.369053 0.309582 O\n0.246992 0.630947 0.809582 O\n0.122061 0.630947 0.690418 O\n0.603652 0.332851 0.380710 O\n0.063497 0.332851 0.119290 O\n0.396348 0.667149 0.619290 O\n0.936503 0.667149 0.880710 O\n0.999559 0.264508 0.183554 O\n0.735933 0.264508 0.316446 O\n0.000441 0.735492 0.816446 O\n0.264067 0.735492 0.683554 O\n0.105046 0.188343 0.465615 O\n0.706612 0.188343 0.034385 O\n0.894954 0.811657 0.534385 O\n0.293388 0.811657 0.965615 O\n0.786941 0.661441 0.437269 O\n0.551618 0.661441 0.062731 O\n0.213059 0.338559 0.562731 O\n0.448382 0.338559 0.937269 O\n0.542318 0.684789 0.567088 O\n0.772893 0.684789 0.932912 O\n0.457682 0.315211 0.432912 O\n0.227107 0.315211 0.067088 O\n0.578949 0.710265 0.470250 O\n0.710787 0.710265 0.029750 O\n0.421051 0.289735 0.529750 O\n0.289213 0.289735 0.970250 O\n0.706723 0.813275 0.496727 O\n0.480002 0.813275 0.003273 O\n0.293277 0.186725 0.503273 O\n0.519998 0.186725 0.996727 O\n0.917133 0.767920 0.458906 O\n0.314948 0.767920 0.041094 O\n0.082867 0.232080 0.541094 O\n0.685052 0.232080 0.958906 O\n0.252398 0.989367 0.017392 O\n0.758235 0.989367 0.482608 O\n0.747602 0.010633 0.982608 O\n0.241765 0.010633 0.517392 O\n0.500000 0.500000 0.500000 F\n-0.000000 0.500000 -0.000000 F\n",
"nsites": 224,
"nelements": 5,
"elements": [
"Rb",
"Mg",
"B",
"O",
"F"
],
"chemical_system": "B-F-Mg-O-Rb",
"density": 2.7685764803386563,
"density_atomic": 0.06341317915042441,
"volume": 3532.388740022677,
"volume_molar": 9.49667063011411,
"formula_full": "Rb36 Mg12 B58 O116 F2",
"formula_reduced": "Rb18Mg6B29O58F",
"formula_anonymous": "AB6C18D29E58",
"energy": -1642.10337562,
"energy_per_atom": -7.330818641160714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1561.48737562,
"band_gap": 3.8247,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001557,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.336000Z",
"spacegroup": 15
},
{
"id": "mp-1200474",
"created_at": "2022-09-04T14:48:28.902567Z",
"structure_string": "B16 P64 H48 O96\n1.0\n9.078574 0.000000 0.000000\n0.000000 16.343838 0.000000\n0.000000 0.000000 24.551940\nB P H O\n16 64 48 96\ndirect\n0.273727 0.224959 0.296676 B\n0.773727 0.275041 0.703324 B\n0.726273 0.724959 0.203324 B\n0.226273 0.775041 0.796676 B\n0.726273 0.775041 0.703324 B\n0.226273 0.724959 0.296676 B\n0.273727 0.275041 0.796676 B\n0.773727 0.224959 0.203324 B\n0.711399 0.924662 0.469471 B\n0.211399 0.575338 0.530529 B\n0.288601 0.424662 0.030529 B\n0.788601 0.075338 0.969471 B\n0.288601 0.075338 0.530529 B\n0.788601 0.424662 0.469471 B\n0.711399 0.575338 0.969471 B\n0.211399 0.924662 0.030529 B\n0.800260 0.011369 0.432347 P\n0.300260 0.488631 0.567653 P\n0.199740 0.511369 0.067653 P\n0.699740 0.988631 0.932347 P\n0.199740 0.988631 0.567653 P\n0.699740 0.511369 0.432347 P\n0.800260 0.488631 0.932347 P\n0.300260 0.011369 0.067653 P\n0.159661 0.133454 0.313614 P\n0.659661 0.366546 0.686386 P\n0.840339 0.633454 0.186386 P\n0.340339 0.866546 0.813614 P\n0.840339 0.866546 0.686386 P\n0.340339 0.633454 0.313614 P\n0.159661 0.366546 0.813614 P\n0.659661 0.133454 0.186386 P\n0.161364 0.966587 0.262204 P\n0.661364 0.533413 0.737796 P\n0.838636 0.466587 0.237796 P\n0.338636 0.033413 0.762204 P\n0.838636 0.033413 0.737796 P\n0.338636 0.466587 0.262204 P\n0.161364 0.533413 0.762204 P\n0.661364 0.966587 0.237796 P\n0.013036 0.905217 0.367654 P\n0.513036 0.594783 0.632346 P\n0.986964 0.405217 0.132346 P\n0.486964 0.094783 0.867654 P\n0.986964 0.094783 0.632346 P\n0.486964 0.405217 0.367654 P\n0.013036 0.594783 0.867654 P\n0.513036 0.905217 0.132346 P\n0.877955 0.176178 0.481315 P\n0.377955 0.323822 0.518685 P\n0.122045 0.676178 0.018685 P\n0.622045 0.823822 0.981315 P\n0.122045 0.823822 0.518685 P\n0.622045 0.676178 0.481315 P\n0.877955 0.323822 0.981315 P\n0.377955 0.176178 0.018685 P\n0.926836 0.236675 0.364215 P\n0.426836 0.263325 0.635785 P\n0.073164 0.736675 0.135785 P\n0.573164 0.763325 0.864215 P\n0.073164 0.763325 0.635785 P\n0.573164 0.736675 0.364215 P\n0.926836 0.263325 0.864215 P\n0.426836 0.236675 0.135785 P\n0.311505 0.988979 0.368012 P\n0.811505 0.511021 0.631988 P\n0.688495 0.488979 0.131988 P\n0.188495 0.011021 0.868012 P\n0.688495 0.011021 0.631988 P\n0.188495 0.488979 0.368012 P\n0.311505 0.511021 0.868012 P\n0.811505 0.988979 0.131988 P\n0.632827 0.165665 0.402098 P\n0.132827 0.334335 0.597902 P\n0.367173 0.665665 0.097902 P\n0.867173 0.834335 0.902098 P\n0.367173 0.834335 0.597902 P\n0.867173 0.665665 0.402098 P\n0.632827 0.334335 0.902098 P\n0.132827 0.165665 0.097902 P\n0.812097 0.885452 0.489014 H\n0.312097 0.614548 0.510986 H\n0.187903 0.385452 0.010986 H\n0.687903 0.114548 0.989014 H\n0.187903 0.114548 0.510986 H\n0.687903 0.385452 0.489014 H\n0.812097 0.614548 0.989014 H\n0.312097 0.885452 0.010986 H\n0.644411 0.889189 0.433566 H\n0.144411 0.610811 0.566434 H\n0.355589 0.389189 0.066434 H\n0.855589 0.110811 0.933566 H\n0.355589 0.110811 0.566434 H\n0.855589 0.389189 0.433566 H\n0.644411 0.610811 0.933566 H\n0.144411 0.889189 0.066434 H\n0.395473 0.198399 0.286326 H\n0.895473 0.301601 0.713674 H\n0.604527 0.698399 0.213674 H\n0.104527 0.801601 0.786326 H\n0.604527 0.801601 0.713674 H\n0.104527 0.698399 0.286326 H\n0.395473 0.301601 0.786326 H\n0.895473 0.198399 0.213674 H\n0.268627 0.260829 0.340341 H\n0.768627 0.239171 0.659659 H\n0.731373 0.760829 0.159659 H\n0.231373 0.739171 0.840341 H\n0.731373 0.739171 0.659659 H\n0.231373 0.760829 0.340341 H\n0.268627 0.239171 0.840341 H\n0.768627 0.260829 0.159659 H\n0.631753 0.957805 0.502610 H\n0.131753 0.542195 0.497390 H\n0.368247 0.457805 0.997390 H\n0.868247 0.042195 0.002610 H\n0.368247 0.042195 0.497390 H\n0.868247 0.457805 0.502610 H\n0.631753 0.542195 0.002610 H\n0.131753 0.957805 0.997390 H\n0.210925 0.260402 0.259952 H\n0.710925 0.239598 0.740048 H\n0.789075 0.760402 0.240048 H\n0.289075 0.739598 0.759952 H\n0.789075 0.739598 0.740048 H\n0.289075 0.760402 0.259952 H\n0.210925 0.239598 0.759952 H\n0.710925 0.260402 0.240048 H\n0.307417 0.961530 0.302706 O\n0.807417 0.538470 0.697294 O\n0.692583 0.461530 0.197294 O\n0.192583 0.038470 0.802706 O\n0.692583 0.038470 0.697294 O\n0.192583 0.461530 0.302706 O\n0.307417 0.538470 0.802706 O\n0.807417 0.961530 0.197294 O\n0.686833 0.067525 0.398489 O\n0.186833 0.432475 0.601511 O\n0.313167 0.567525 0.101511 O\n0.813167 0.932475 0.898489 O\n0.313167 0.932475 0.601511 O\n0.813167 0.567525 0.398489 O\n0.686833 0.432475 0.898489 O\n0.186833 0.067525 0.101511 O\n0.031056 0.930743 0.302914 O\n0.531056 0.569257 0.697086 O\n0.968944 0.430743 0.197086 O\n0.468944 0.069257 0.802914 O\n0.968944 0.069257 0.697086 O\n0.468944 0.430743 0.302914 O\n0.031056 0.569257 0.802914 O\n0.531056 0.930743 0.197086 O\n0.175798 0.931938 0.392297 O\n0.675798 0.568062 0.607703 O\n0.824202 0.431938 0.107703 O\n0.324202 0.068062 0.892297 O\n0.824202 0.068062 0.607703 O\n0.324202 0.431938 0.392297 O\n0.175798 0.568062 0.892297 O\n0.675798 0.931938 0.107703 O\n0.752454 0.209502 0.360361 O\n0.252454 0.290498 0.639639 O\n0.247546 0.709502 0.139639 O\n0.747546 0.790498 0.860361 O\n0.247546 0.790498 0.639639 O\n0.747546 0.709502 0.360361 O\n0.752454 0.290498 0.860361 O\n0.252454 0.209502 0.139639 O\n0.966742 0.213897 0.428310 O\n0.466742 0.286103 0.571690 O\n0.033258 0.713897 0.071690 O\n0.533258 0.786103 0.928310 O\n0.033258 0.786103 0.571690 O\n0.533258 0.713897 0.428310 O\n0.966742 0.286103 0.928310 O\n0.466742 0.213897 0.071690 O\n0.995329 0.151623 0.334542 O\n0.495329 0.348377 0.665458 O\n0.004671 0.651623 0.165458 O\n0.504671 0.848377 0.834542 O\n0.004671 0.848377 0.665458 O\n0.504671 0.651623 0.334542 O\n0.995329 0.348377 0.834542 O\n0.495329 0.151623 0.165458 O\n0.227644 0.079898 0.362785 O\n0.727644 0.420102 0.637215 O\n0.772356 0.579898 0.137215 O\n0.272356 0.920102 0.862785 O\n0.772356 0.920102 0.637215 O\n0.272356 0.579898 0.362785 O\n0.227644 0.420102 0.862785 O\n0.727644 0.079898 0.137215 O\n0.130087 0.067931 0.265663 O\n0.630087 0.432069 0.734337 O\n0.869913 0.567931 0.234337 O\n0.369913 0.932069 0.765663 O\n0.869913 0.932069 0.734337 O\n0.369913 0.567931 0.265663 O\n0.130087 0.432069 0.765663 O\n0.630087 0.067931 0.234337 O\n0.704488 0.190314 0.462009 O\n0.204488 0.309686 0.537991 O\n0.295512 0.690314 0.037991 O\n0.795512 0.809686 0.962009 O\n0.295512 0.809686 0.537991 O\n0.795512 0.690314 0.462009 O\n0.704488 0.309686 0.962009 O\n0.204488 0.190314 0.037991 O\n0.889928 0.074859 0.470123 O\n0.389928 0.425141 0.529877 O\n0.110072 0.574859 0.029877 O\n0.610072 0.925141 0.970123 O\n0.110072 0.925141 0.529877 O\n0.610072 0.574859 0.470123 O\n0.889928 0.425141 0.970123 O\n0.389928 0.074859 0.029877 O\n0.917483 0.988854 0.385771 O\n0.417483 0.511146 0.614229 O\n0.082517 0.488854 0.114229 O\n0.582517 0.011146 0.885771 O\n0.082517 0.011146 0.614229 O\n0.582517 0.488854 0.385771 O\n0.917483 0.511146 0.885771 O\n0.417483 0.988854 0.114229 O\n",
"nsites": 224,
"nelements": 4,
"elements": [
"B",
"P",
"H",
"O"
],
"chemical_system": "B-H-O-P",
"density": 1.7045867323454913,
"density_atomic": 0.06148802128096543,
"volume": 3642.9859887090347,
"volume_molar": 9.794006433354275,
"formula_full": "B16 P64 H48 O96",
"formula_reduced": "BP4(HO2)3",
"formula_anonymous": "AB3C4D6",
"energy": -1423.06744884,
"energy_per_atom": -6.352979682321428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1348.52344884,
"band_gap": 4.364,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:48.671000Z",
"spacegroup": 61
},
{
"id": "mp-1200481",
"created_at": "2022-09-04T14:39:06.863318Z",
"structure_string": "Yb4 Si16 H144 C48 N8 Cl4\n1.0\n9.532482 0.000000 0.000000\n-4.325584 11.746872 0.000000\n-2.225826 -3.536439 25.595315\nYb Si H C N Cl\n4 16 144 48 8 4\ndirect\n0.909418 0.307329 0.176052 Yb\n0.090582 0.692671 0.823948 Yb\n0.136279 0.345470 0.320621 Yb\n0.863721 0.654530 0.679379 Yb\n0.861545 0.082257 0.089658 Si\n0.138455 0.917743 0.910342 Si\n0.638427 0.017237 0.171874 Si\n0.361573 0.982763 0.828126 Si\n0.995666 0.575029 0.135493 Si\n0.004334 0.424971 0.864507 Si\n0.660811 0.415447 0.103170 Si\n0.339189 0.584553 0.896830 Si\n0.497121 0.500845 0.355979 Si\n0.502879 0.499155 0.644021 Si\n0.314515 0.659216 0.366622 Si\n0.685485 0.340784 0.633378 Si\n0.958851 0.222884 0.421203 Si\n0.041149 0.777116 0.578797 Si\n0.087973 0.060730 0.360501 Si\n0.912027 0.939269 0.639499 Si\n0.954764 0.287521 0.067757 H\n0.045236 0.712479 0.932243 H\n0.099914 0.257619 0.106381 H\n0.900086 0.742381 0.893619 H\n0.050405 0.203400 0.039514 H\n0.949595 0.796600 0.960486 H\n0.912921 0.915018 0.122963 H\n0.087079 0.084982 0.877037 H\n0.001548 0.951688 0.066608 H\n0.998452 0.048312 0.933392 H\n0.080382 0.037239 0.128442 H\n0.919618 0.962761 0.871558 H\n0.647170 0.059507 0.020739 H\n0.352830 0.940493 0.979261 H\n0.790905 0.020485 0.993967 H\n0.209095 0.979515 0.006033 H\n0.661318 0.923771 0.028292 H\n0.338682 0.076229 0.971708 H\n0.404624 0.994650 0.110637 H\n0.595376 0.005350 0.889363 H\n0.480577 0.887048 0.091919 H\n0.519423 0.112952 0.908081 H\n0.381050 0.877925 0.147247 H\n0.618950 0.122075 0.852753 H\n0.559659 0.163187 0.227620 H\n0.440341 0.836813 0.772380 H\n0.482039 0.020118 0.241611 H\n0.517961 0.979882 0.758389 H\n0.672644 0.104072 0.264826 H\n0.327356 0.895928 0.735174 H\n0.599921 0.826907 0.200196 H\n0.400079 0.173093 0.799804 H\n0.771233 0.872770 0.172311 H\n0.228767 0.127230 0.827689 H\n0.763726 0.932882 0.236513 H\n0.236274 0.067118 0.763487 H\n0.947843 0.661283 0.221489 H\n0.052157 0.338717 0.778511 H\n0.092719 0.760633 0.192836 H\n0.907281 0.239367 0.807164 H\n0.900362 0.729531 0.169030 H\n0.099638 0.270469 0.830970 H\n0.203546 0.490548 0.134545 H\n0.796454 0.509452 0.865455 H\n0.269219 0.635784 0.163297 H\n0.730781 0.364216 0.836703 H\n0.173185 0.527548 0.199550 H\n0.826815 0.472452 0.800450 H\n0.084400 0.600185 0.046903 H\n0.915600 0.399815 0.953097 H\n0.909378 0.620599 0.048824 H\n0.090622 0.379401 0.951176 H\n0.078632 0.730089 0.079514 H\n0.921368 0.269911 0.920486 H\n0.684640 0.616280 0.087829 H\n0.315360 0.383720 0.912171 H\n0.495212 0.519956 0.075356 H\n0.504788 0.480044 0.924644 H\n0.580105 0.575300 0.140745 H\n0.419895 0.424700 0.859255 H\n0.550406 0.225566 0.135264 H\n0.449594 0.774434 0.864736 H\n0.505531 0.331533 0.174985 H\n0.494469 0.668467 0.825015 H\n0.412372 0.278040 0.110557 H\n0.587628 0.721960 0.889443 H\n0.695267 0.391120 0.006192 H\n0.304733 0.608880 0.993808 H\n0.635687 0.257685 0.032136 H\n0.364313 0.742315 0.967864 H\n0.505649 0.328144 0.019536 H\n0.494351 0.671856 0.980464 H\n0.410631 0.290162 0.367572 H\n0.589369 0.709838 0.632428 H\n0.386999 0.304842 0.299362 H\n0.613001 0.695158 0.700638 H\n0.566860 0.333574 0.332098 H\n0.433140 0.666426 0.667902 H\n0.622008 0.467073 0.438534 H\n0.377992 0.532927 0.561466 H\n0.723088 0.604892 0.421745 H\n0.276912 0.395108 0.578255 H\n0.556087 0.582136 0.451761 H\n0.443913 0.417864 0.548239 H\n0.569012 0.566396 0.269822 H\n0.430988 0.433604 0.730178 H\n0.681650 0.669294 0.323398 H\n0.318350 0.330706 0.676602 H\n0.716019 0.540013 0.307365 H\n0.283981 0.459987 0.692635 H\n0.516626 0.752210 0.443667 H\n0.483374 0.247790 0.556333 H\n0.366780 0.806112 0.444566 H\n0.633220 0.193888 0.555434 H\n0.343355 0.669417 0.464340 H\n0.656645 0.330583 0.535660 H\n0.049181 0.616480 0.388086 H\n0.950819 0.383520 0.611914 H\n0.119462 0.745500 0.360162 H\n0.880538 0.254500 0.639838 H\n0.053307 0.610762 0.319508 H\n0.946693 0.389238 0.680492 H\n0.536903 0.771311 0.323229 H\n0.463097 0.228689 0.676771 H\n0.364992 0.730257 0.280899 H\n0.635008 0.269743 0.719101 H\n0.411382 0.846478 0.332328 H\n0.588618 0.153522 0.667672 H\n0.108699 0.436113 0.437262 H\n0.891301 0.563887 0.562738 H\n0.943540 0.404761 0.391256 H\n0.056460 0.595239 0.608744 H\n0.927933 0.401219 0.458329 H\n0.072067 0.598781 0.541671 H\n0.710229 0.068814 0.427421 H\n0.289771 0.931186 0.572579 H\n0.690161 0.202757 0.420253 H\n0.309839 0.797243 0.579747 H\n0.708679 0.115870 0.364781 H\n0.291321 0.884130 0.635219 H\n0.143479 0.216655 0.495441 H\n0.856521 0.783345 0.504559 H\n0.982826 0.238102 0.518090 H\n0.017174 0.761898 0.481910 H\n0.969572 0.098752 0.490633 H\n0.030428 0.901248 0.509367 H\n0.336706 0.139292 0.419773 H\n0.663294 0.860708 0.580227 H\n0.203715 0.024213 0.444897 H\n0.796285 0.975787 0.555103 H\n0.295194 0.995323 0.390923 H\n0.704806 0.004677 0.609077 H\n0.815395 0.936257 0.340941 H\n0.184605 0.063743 0.659059 H\n0.929777 0.853520 0.354336 H\n0.070223 0.146480 0.645664 H\n0.885787 0.934496 0.406584 H\n0.114213 0.065504 0.593416 H\n0.255088 0.096488 0.288775 H\n0.744912 0.903512 0.711225 H\n0.146192 0.949263 0.287911 H\n0.853808 0.050737 0.712089 H\n0.062319 0.042011 0.261775 H\n0.937681 0.957989 0.738225 H\n0.003318 0.221476 0.075234 C\n0.996682 0.778524 0.924766 C\n0.974218 0.987317 0.103210 C\n0.025782 0.012683 0.896790 C\n0.726974 0.014848 0.027593 C\n0.273026 0.985152 0.972407 C\n0.459637 0.937828 0.125403 C\n0.540363 0.062172 0.874597 C\n0.584414 0.084710 0.231485 C\n0.415586 0.915290 0.768515 C\n0.700361 0.901688 0.197393 C\n0.299639 0.098312 0.802607 C\n0.980460 0.691757 0.184607 C\n0.019540 0.308243 0.815393 C\n0.174746 0.553082 0.160107 C\n0.825254 0.446918 0.839893 C\n0.019117 0.636333 0.071425 C\n0.980883 0.363667 0.928575 C\n0.600992 0.544430 0.102119 C\n0.399008 0.455570 0.897881 C\n0.521753 0.303481 0.135270 C\n0.478247 0.696519 0.864730 C\n0.624342 0.342061 0.033173 C\n0.375658 0.657939 0.966827 C\n0.457512 0.342429 0.337220 C\n0.542488 0.657571 0.662780 C\n0.609704 0.543138 0.423652 C\n0.390296 0.456862 0.576348 C\n0.626926 0.577145 0.309440 C\n0.373074 0.422855 0.690560 C\n0.393830 0.727709 0.436486 C\n0.606170 0.272291 0.563514 C\n0.114823 0.655794 0.357669 C\n0.885177 0.344206 0.642331 C\n0.417694 0.761022 0.321550 C\n0.582306 0.238978 0.678450 C\n0.989600 0.380991 0.427001 C\n0.010400 0.619009 0.572999 C\n0.747003 0.144055 0.406571 C\n0.252997 0.855945 0.593429 C\n0.020482 0.190759 0.487469 C\n0.979518 0.809241 0.512531 C\n0.246069 0.055362 0.409075 C\n0.753931 0.944638 0.590925 C\n0.912954 0.934677 0.366271 C\n0.087046 0.065323 0.633729 C\n0.142793 0.036918 0.293428 C\n0.857207 0.963082 0.706572 C\n0.775388 0.113964 0.142418 N\n0.224612 0.886036 0.857582 N\n0.845422 0.445247 0.130568 N\n0.154578 0.554753 0.869432 N\n0.327661 0.524176 0.354610 N\n0.672339 0.475824 0.645390 N\n0.061369 0.191826 0.372875 N\n0.938631 0.808174 0.627125 N\n0.166821 0.292323 0.220754 Cl\n0.833179 0.707677 0.779246 Cl\n0.885544 0.368032 0.275655 Cl\n0.114456 0.631968 0.724345 Cl\n",
"nsites": 224,
"nelements": 6,
"elements": [
"Yb",
"Si",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Si-Yb",
"density": 1.2265679668781821,
"density_atomic": 0.07815545741993121,
"volume": 2866.082643422358,
"volume_molar": 7.705336209143897,
"formula_full": "Yb4 Si16 H144 C48 N8 Cl4",
"formula_reduced": "YbSi4H36C12N2Cl",
"formula_anonymous": "ABC2D4E12F36",
"energy": -1169.32683491,
"energy_per_atom": -5.2202090844196425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1163.98283491,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.2364077,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.236000Z",
"spacegroup": 2
},
{
"id": "mp-1202098",
"created_at": "2022-09-04T14:42:05.000263Z",
"structure_string": "K24 Mg24 Mo36 O144\n1.0\n0.000000 10.785469 0.000000\n0.000000 0.000000 10.796036\n32.362899 0.000000 0.000000\nK Mg Mo O\n24 24 36 144\ndirect\n0.309758 0.319030 0.938410 K\n0.690242 0.819030 0.561590 K\n0.190242 0.680970 0.438410 K\n0.809758 0.180970 0.061590 K\n0.679334 0.825623 0.895481 K\n0.320666 0.325623 0.604519 K\n0.820666 0.174377 0.395481 K\n0.179334 0.674377 0.104519 K\n0.185308 0.687781 0.774839 K\n0.814692 0.187781 0.725161 K\n0.314692 0.312219 0.274839 K\n0.685308 0.812219 0.225161 K\n0.466046 0.046918 0.815011 K\n0.533954 0.546918 0.684989 K\n0.033954 0.953082 0.315011 K\n0.966046 0.453082 0.184989 K\n0.037991 0.967596 0.977280 K\n0.962009 0.467596 0.522720 K\n0.462009 0.032404 0.477280 K\n0.537991 0.532404 0.022720 K\n0.926280 0.460194 0.844246 K\n0.073720 0.960194 0.655754 K\n0.573720 0.539806 0.344246 K\n0.426280 0.039806 0.155754 K\n0.601186 0.371723 0.792967 Mg\n0.398814 0.871723 0.707033 Mg\n0.898814 0.628277 0.292967 Mg\n0.101186 0.128277 0.207033 Mg\n0.121771 0.125765 0.866770 Mg\n0.878229 0.625765 0.633230 Mg\n0.378229 0.874235 0.366770 Mg\n0.621771 0.374235 0.133230 Mg\n0.869048 0.603352 0.965293 Mg\n0.130952 0.103352 0.534707 Mg\n0.630952 0.396648 0.465293 Mg\n0.369048 0.896648 0.034707 Mg\n0.853140 0.816999 0.785466 Mg\n0.146860 0.316999 0.714534 Mg\n0.646860 0.183001 0.285466 Mg\n0.353140 0.683001 0.214534 Mg\n0.335339 0.656477 0.889319 Mg\n0.664661 0.156477 0.610681 Mg\n0.164661 0.343523 0.389319 Mg\n0.835339 0.843523 0.110681 Mg\n0.686457 0.147549 0.949192 Mg\n0.313543 0.647549 0.550808 Mg\n0.813543 0.852451 0.449192 Mg\n0.186457 0.352451 0.050808 Mg\n0.130792 0.022732 0.766200 Mo\n0.869208 0.522732 0.733800 Mo\n0.369208 0.977268 0.266200 Mo\n0.630792 0.477268 0.233800 Mo\n0.614739 0.468184 0.904408 Mo\n0.385261 0.968184 0.595592 Mo\n0.885261 0.531816 0.404408 Mo\n0.114739 0.031816 0.095592 Mo\n0.383608 0.982792 0.932947 Mo\n0.616392 0.482792 0.567053 Mo\n0.116392 0.017208 0.432947 Mo\n0.883608 0.517208 0.067053 Mo\n0.978703 0.305883 0.956893 Mo\n0.021297 0.805883 0.543107 Mo\n0.521297 0.694117 0.456893 Mo\n0.478703 0.194117 0.043107 Mo\n0.019586 0.796823 0.880175 Mo\n0.980414 0.296823 0.619825 Mo\n0.480414 0.203177 0.380175 Mo\n0.519586 0.703177 0.119825 Mo\n0.528197 0.691554 0.795329 Mo\n0.471803 0.191554 0.704671 Mo\n0.971803 0.308446 0.295329 Mo\n0.028197 0.808446 0.204671 Mo\n0.804499 0.117633 0.839506 Mo\n0.195501 0.617633 0.660494 Mo\n0.695501 0.882367 0.339506 Mo\n0.304499 0.382367 0.160494 Mo\n0.190804 0.624446 0.991902 Mo\n0.809196 0.124446 0.508098 Mo\n0.309196 0.375554 0.491902 Mo\n0.690804 0.875554 0.008098 Mo\n0.283454 0.382786 0.819078 Mo\n0.716546 0.882786 0.680922 Mo\n0.216546 0.617214 0.319078 Mo\n0.783454 0.117214 0.180922 Mo\n0.018922 0.909199 0.781605 O\n0.981078 0.409199 0.718395 O\n0.481078 0.090801 0.281605 O\n0.518922 0.590801 0.218395 O\n0.060786 0.148327 0.738085 O\n0.939214 0.648327 0.761915 O\n0.439214 0.851673 0.238085 O\n0.560786 0.351673 0.261915 O\n0.214297 0.075669 0.810959 O\n0.785703 0.575669 0.689041 O\n0.285703 0.924331 0.310959 O\n0.714297 0.424331 0.189041 O\n0.233787 0.942189 0.732112 O\n0.766213 0.442189 0.767888 O\n0.266213 0.057811 0.232112 O\n0.733787 0.557811 0.267888 O\n0.715412 0.585184 0.925817 O\n0.284588 0.085184 0.574183 O\n0.784588 0.414816 0.425817 O\n0.215412 0.914816 0.074183 O\n0.653613 0.445029 0.850977 O\n0.346387 0.945029 0.649023 O\n0.846387 0.554971 0.350977 O\n0.153613 0.054971 0.149023 O\n0.622213 0.326445 0.933013 O\n0.377787 0.826445 0.566987 O\n0.877787 0.673555 0.433013 O\n0.122213 0.173555 0.066987 O\n0.458137 0.520693 0.910775 O\n0.541863 0.020693 0.589225 O\n0.041863 0.479307 0.410775 O\n0.958137 0.979307 0.089225 O\n0.322419 0.016729 0.983762 O\n0.677581 0.516729 0.516238 O\n0.177581 0.983271 0.483762 O\n0.822419 0.483271 0.016238 O\n0.380365 0.821306 0.919945 O\n0.619635 0.321306 0.580055 O\n0.119635 0.178694 0.419945 O\n0.880365 0.678694 0.080055 O\n0.536201 0.045314 0.923293 O\n0.463799 0.545314 0.576707 O\n0.963799 0.954686 0.423293 O\n0.036201 0.454686 0.076707 O\n0.283129 0.064583 0.897887 O\n0.716871 0.564583 0.602113 O\n0.216871 0.935417 0.397887 O\n0.783129 0.435417 0.102113 O\n0.090400 0.341774 0.995958 O\n0.909600 0.841774 0.504042 O\n0.409600 0.658226 0.495958 O\n0.590400 0.158226 0.004042 O\n0.056213 0.204643 0.921488 O\n0.943787 0.704643 0.578512 O\n0.443787 0.795357 0.421488 O\n0.556213 0.295357 0.078512 O\n0.933362 0.445760 0.930332 O\n0.066638 0.945760 0.569668 O\n0.566638 0.554240 0.430332 O\n0.433362 0.054240 0.069668 O\n0.850537 0.220601 0.978133 O\n0.149463 0.720601 0.521867 O\n0.649463 0.779399 0.478133 O\n0.350537 0.279399 0.021867 O\n0.169952 0.737476 0.867143 O\n0.830048 0.237476 0.632857 O\n0.330048 0.262524 0.367143 O\n0.669952 0.762524 0.132857 O\n0.025960 0.963068 0.882148 O\n0.974040 0.463068 0.617852 O\n0.474040 0.036932 0.382148 O\n0.525960 0.536932 0.117852 O\n0.909816 0.739837 0.843128 O\n0.090184 0.239837 0.656872 O\n0.590184 0.260163 0.343127 O\n0.409816 0.760163 0.156872 O\n0.962587 0.746756 0.929776 O\n0.037413 0.246756 0.570224 O\n0.537413 0.253244 0.429776 O\n0.462587 0.753244 0.070224 O\n0.686423 0.731639 0.788645 O\n0.313577 0.231639 0.711355 O\n0.813577 0.268361 0.288645 O\n0.186423 0.768361 0.211355 O\n0.506133 0.536794 0.775654 O\n0.493867 0.036794 0.724346 O\n0.993867 0.463206 0.275654 O\n0.006133 0.963206 0.224346 O\n0.432272 0.797706 0.766557 O\n0.567728 0.297706 0.733443 O\n0.067728 0.202294 0.266557 O\n0.932272 0.702294 0.233443 O\n0.490311 0.713058 0.849145 O\n0.509689 0.213058 0.650855 O\n0.009689 0.286942 0.349145 O\n0.990311 0.786942 0.150855 O\n0.770875 0.132901 0.893104 O\n0.229125 0.632901 0.606896 O\n0.729125 0.867099 0.393104 O\n0.270875 0.367099 0.106896 O\n0.697671 0.209323 0.809559 O\n0.302329 0.709323 0.690441 O\n0.802329 0.790677 0.309559 O\n0.197671 0.290677 0.190441 O\n0.777244 0.960276 0.823498 O\n0.222756 0.460276 0.676502 O\n0.722756 0.039724 0.323498 O\n0.277244 0.539724 0.176502 O\n0.959190 0.173639 0.829639 O\n0.040810 0.673639 0.670361 O\n0.540810 0.826361 0.329639 O\n0.459190 0.326361 0.170361 O\n0.264452 0.523407 0.028883 O\n0.735548 0.023407 0.471117 O\n0.235548 0.476593 0.528883 O\n0.764452 0.976593 0.971117 O\n0.229253 0.578921 0.939968 O\n0.770747 0.078921 0.560032 O\n0.270747 0.421079 0.439968 O\n0.729253 0.921079 0.060032 O\n0.249812 0.775374 0.002926 O\n0.750188 0.275374 0.497074 O\n0.250188 0.224626 0.502926 O\n0.749812 0.724626 0.997074 O\n0.026652 0.627630 0.001470 O\n0.973348 0.127630 0.498530 O\n0.473348 0.372370 0.501470 O\n0.526652 0.872370 0.998530 O\n0.431106 0.304546 0.814311 O\n0.568894 0.804546 0.685689 O\n0.068894 0.695454 0.314311 O\n0.931106 0.195454 0.185689 O\n0.191057 0.302720 0.856591 O\n0.808943 0.802720 0.643409 O\n0.308943 0.697280 0.356591 O\n0.691057 0.197280 0.143409 O\n0.296738 0.537202 0.838760 O\n0.703262 0.037202 0.661240 O\n0.203262 0.462798 0.338760 O\n0.796738 0.962798 0.161240 O\n0.197907 0.395728 0.771586 O\n0.802093 0.895728 0.728414 O\n0.302093 0.604272 0.271586 O\n0.697907 0.104272 0.228414 O\n",
"nsites": 228,
"nelements": 4,
"elements": [
"K",
"Mg",
"Mo",
"O"
],
"chemical_system": "K-Mg-Mo-O",
"density": 3.2077156413910917,
"density_atomic": 0.06050399760155103,
"volume": 3768.3460438679376,
"volume_molar": 9.95329399498327,
"formula_full": "K24 Mg24 Mo36 O144",
"formula_reduced": "K2Mg2(MoO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -1703.96262682,
"energy_per_atom": -7.473520293070175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1489.76262682,
"band_gap": 4.1196,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0086229,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.649000Z",
"spacegroup": 19
},
{
"id": "mp-1199718",
"created_at": "2022-09-04T14:46:08.303290Z",
"structure_string": "Mg24 H48 C56 N4 O96\n1.0\n-10.262557 0.000000 -0.000000\n0.000000 0.000000 -18.629888\n0.000000 -18.966953 0.000000\nMg H C N O\n24 48 56 4 96\ndirect\n0.424827 0.441040 0.178306 Mg\n0.075173 0.941040 0.321694 Mg\n0.924827 0.558960 0.321694 Mg\n0.575173 0.058960 0.178306 Mg\n0.575173 0.558960 0.821694 Mg\n0.924827 0.058960 0.678306 Mg\n0.075173 0.441040 0.678306 Mg\n0.424827 0.941040 0.821694 Mg\n0.119276 0.466721 0.218892 Mg\n0.380724 0.966721 0.281108 Mg\n0.619276 0.533279 0.281108 Mg\n0.880724 0.033279 0.218892 Mg\n0.880724 0.533279 0.781108 Mg\n0.619276 0.033279 0.718892 Mg\n0.380724 0.466721 0.718892 Mg\n0.119276 0.966721 0.781108 Mg\n0.500000 0.500000 -0.000000 Mg\n0.000000 -0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 -0.000000 -0.000000 Mg\n0.500000 0.250000 0.183759 Mg\n0.000000 0.750000 0.316241 Mg\n0.500000 0.750000 0.816241 Mg\n0.000000 0.250000 0.683759 Mg\n0.262585 0.505091 0.364409 H\n0.237415 0.005091 0.135591 H\n0.762585 0.494909 0.135591 H\n0.737415 0.994909 0.364409 H\n0.737415 0.494909 0.635591 H\n0.762585 0.994909 0.864409 H\n0.237415 0.505091 0.864409 H\n0.262585 0.005091 0.635591 H\n0.118546 0.493437 0.052237 H\n0.381454 0.993437 0.447763 H\n0.618546 0.506563 0.447763 H\n0.881454 0.006563 0.052237 H\n0.881454 0.506563 0.947763 H\n0.618546 0.006563 0.552237 H\n0.381454 0.493437 0.552237 H\n0.118546 0.993437 0.947763 H\n0.209283 0.259925 0.182342 H\n0.290717 0.759925 0.317658 H\n0.709283 0.740075 0.317658 H\n0.790717 0.240075 0.182342 H\n0.790717 0.740075 0.817658 H\n0.709283 0.240075 0.682342 H\n0.290717 0.259925 0.682342 H\n0.209283 0.759925 0.817658 H\n0.702681 0.375627 0.318427 H\n0.797319 0.875627 0.181573 H\n0.202681 0.624373 0.181573 H\n0.297319 0.124373 0.318427 H\n0.297319 0.624373 0.681573 H\n0.202681 0.124373 0.818427 H\n0.797319 0.375627 0.818427 H\n0.702681 0.875627 0.681573 H\n0.541925 0.646994 0.154932 H\n0.958075 0.146994 0.345068 H\n0.041925 0.353006 0.345068 H\n0.458075 0.853006 0.154932 H\n0.458075 0.353006 0.845068 H\n0.041925 0.853006 0.654932 H\n0.958075 0.646994 0.654932 H\n0.541925 0.146994 0.845068 H\n0.657249 0.365849 0.025667 H\n0.842751 0.865849 0.474333 H\n0.157249 0.634151 0.474333 H\n0.342751 0.134151 0.025667 H\n0.342751 0.634151 0.974333 H\n0.157249 0.134151 0.525667 H\n0.842751 0.365849 0.525667 H\n0.657249 0.865849 0.974333 H\n0.339315 0.501223 0.323609 C\n0.160685 0.001223 0.176391 C\n0.839315 0.498777 0.176391 C\n0.660685 0.998777 0.323609 C\n0.660685 0.498777 0.676391 C\n0.839315 0.998777 0.823609 C\n0.160685 0.501223 0.823609 C\n0.339315 0.001223 0.676391 C\n0.223441 0.488122 0.064593 C\n0.276559 0.988122 0.435407 C\n0.723441 0.511878 0.435407 C\n0.776559 0.011878 0.064593 C\n0.776559 0.511878 0.935407 C\n0.723441 0.011878 0.564593 C\n0.276559 0.488122 0.564593 C\n0.223441 0.988122 0.935407 C\n0.231339 0.317548 0.189830 C\n0.268661 0.817548 0.310170 C\n0.731339 0.682452 0.310170 C\n0.768661 0.182452 0.189830 C\n0.768661 0.682452 0.810170 C\n0.731339 0.182452 0.689830 C\n0.268661 0.317548 0.689830 C\n0.231339 0.817548 0.810170 C\n0.628090 0.367116 0.276983 C\n0.871910 0.867116 0.223017 C\n0.128090 0.632884 0.223017 C\n0.371910 0.132884 0.276983 C\n0.371910 0.632884 0.723017 C\n0.128090 0.132884 0.776983 C\n0.871910 0.367116 0.776983 C\n0.628090 0.867116 0.723017 C\n0.520937 0.591693 0.136856 C\n0.979063 0.091693 0.363144 C\n0.020937 0.408307 0.363144 C\n0.479063 0.908307 0.136856 C\n0.479063 0.408307 0.863144 C\n0.020937 0.908307 0.636856 C\n0.979063 0.591693 0.636856 C\n0.520937 0.091693 0.863144 C\n0.594163 0.364067 0.072868 C\n0.905837 0.864067 0.427132 C\n0.094163 0.635933 0.427132 C\n0.405837 0.135933 0.072868 C\n0.405837 0.635933 0.927132 C\n0.094163 0.135933 0.572868 C\n0.905837 0.364067 0.572868 C\n0.594163 0.864067 0.927132 C\n0.894858 0.216090 0.967756 C\n0.605142 0.716090 0.532244 C\n0.394858 0.783910 0.532244 C\n0.105142 0.283910 0.967756 C\n0.105142 0.783910 0.032244 C\n0.394858 0.283910 0.467756 C\n0.605142 0.216090 0.467756 C\n0.894858 0.716090 0.032244 C\n0.000000 0.250000 0.972259 N\n0.500000 0.750000 0.527741 N\n0.000000 0.750000 0.027741 N\n0.500000 0.250000 0.472259 N\n0.305645 0.472481 0.264778 O\n0.194355 0.972481 0.235222 O\n0.805645 0.527519 0.235222 O\n0.694355 0.027519 0.264778 O\n0.694355 0.527519 0.735222 O\n0.805645 0.027519 0.764778 O\n0.194355 0.472481 0.764778 O\n0.305645 0.972481 0.735222 O\n0.450712 0.524613 0.338377 O\n0.049288 0.024613 0.161623 O\n0.950712 0.475387 0.161623 O\n0.549288 0.975387 0.338377 O\n0.549288 0.475387 0.661623 O\n0.950712 0.975387 0.838377 O\n0.049288 0.524613 0.838377 O\n0.450712 0.024613 0.661623 O\n0.352284 0.335163 0.184372 O\n0.147716 0.835163 0.315628 O\n0.852284 0.664837 0.315628 O\n0.647716 0.164837 0.184372 O\n0.647716 0.664837 0.815628 O\n0.852284 0.164837 0.684372 O\n0.147716 0.335163 0.684372 O\n0.352284 0.835163 0.815628 O\n0.138093 0.359030 0.202389 O\n0.361907 0.859030 0.297611 O\n0.638093 0.640970 0.297611 O\n0.861907 0.140970 0.202389 O\n0.861907 0.640970 0.797611 O\n0.638093 0.140970 0.702389 O\n0.361907 0.359030 0.702389 O\n0.138093 0.859030 0.797611 O\n0.516747 0.543052 0.184978 O\n0.983253 0.043052 0.315022 O\n0.016747 0.456948 0.315022 O\n0.483253 0.956948 0.184978 O\n0.483253 0.456948 0.815022 O\n0.016747 0.956948 0.684978 O\n0.983253 0.543052 0.684978 O\n0.516747 0.043052 0.815022 O\n0.579936 0.424514 0.249784 O\n0.920064 0.924514 0.250216 O\n0.079936 0.575486 0.250216 O\n0.420064 0.075486 0.249784 O\n0.420064 0.575486 0.750216 O\n0.079936 0.075486 0.749784 O\n0.920064 0.424514 0.749784 O\n0.579936 0.924514 0.750216 O\n0.525489 0.420726 0.084622 O\n0.974511 0.920726 0.415378 O\n0.025489 0.579274 0.415378 O\n0.474511 0.079274 0.084622 O\n0.474511 0.579274 0.915378 O\n0.025489 0.079274 0.584622 O\n0.974511 0.420726 0.584622 O\n0.525489 0.920726 0.915378 O\n0.251521 0.479417 0.130353 O\n0.248479 0.979417 0.369647 O\n0.751521 0.520583 0.369647 O\n0.748479 0.020583 0.130353 O\n0.748479 0.520583 0.869647 O\n0.751521 0.020583 0.630353 O\n0.248479 0.479417 0.630353 O\n0.251521 0.979417 0.869647 O\n0.599474 0.304120 0.261232 O\n0.900526 0.804120 0.238768 O\n0.099474 0.695880 0.238768 O\n0.400526 0.195880 0.261232 O\n0.400526 0.695880 0.738768 O\n0.099474 0.195880 0.761232 O\n0.900526 0.304120 0.761232 O\n0.599474 0.804120 0.738768 O\n0.596888 0.308501 0.109735 O\n0.903112 0.808501 0.390265 O\n0.096888 0.691499 0.390265 O\n0.403112 0.191499 0.109735 O\n0.403112 0.691499 0.890265 O\n0.096888 0.191499 0.609735 O\n0.903112 0.308501 0.609735 O\n0.596888 0.808501 0.890265 O\n0.302762 0.491315 0.014737 O\n0.197238 0.991315 0.485263 O\n0.802762 0.508685 0.485263 O\n0.697238 0.008685 0.014737 O\n0.697238 0.508685 0.985263 O\n0.802762 0.008685 0.514737 O\n0.197238 0.491315 0.514737 O\n0.302762 0.991315 0.985263 O\n0.502660 0.581673 0.072530 O\n0.997340 0.081673 0.427470 O\n0.002660 0.418327 0.427470 O\n0.497340 0.918327 0.072530 O\n0.497340 0.418327 0.927470 O\n0.002660 0.918327 0.572530 O\n0.997340 0.581673 0.572530 O\n0.502660 0.081673 0.927470 O\n",
"nsites": 228,
"nelements": 5,
"elements": [
"Mg",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mg-N-O",
"density": 1.326247801520272,
"density_atomic": 0.0628740524025368,
"volume": 3626.297197137572,
"volume_molar": 9.578101824015757,
"formula_full": "Mg24 H48 C56 N4 O96",
"formula_reduced": "Mg6H12C14NO24",
"formula_anonymous": "AB6C12D14E24",
"energy": -1558.90344133,
"energy_per_atom": -6.837295795307018,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1492.95144133,
"band_gap": 0.4621000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:27.005000Z",
"spacegroup": 60
},
{
"id": "mp-1202522",
"created_at": "2022-09-04T14:44:07.904637Z",
"structure_string": "Ca8 As16 Xe36 F168\n1.0\n14.534525 0.000000 -0.000000\n0.000000 14.534525 0.000000\n-0.000000 -0.000000 23.052224\nCa As Xe F\n8 16 36 168\ndirect\n0.750000 0.750000 0.922111 Ca\n0.750000 0.750000 0.422111 Ca\n0.250000 0.250000 0.077889 Ca\n0.250000 0.250000 0.577889 Ca\n0.750000 0.250000 0.750000 Ca\n0.750000 0.250000 0.250000 Ca\n0.250000 0.750000 0.250000 Ca\n0.250000 0.750000 0.750000 Ca\n0.656325 0.038932 0.646362 As\n0.843675 0.038932 0.146362 As\n0.656325 0.461068 0.146362 As\n0.843675 0.461068 0.646362 As\n0.038932 0.656325 0.146362 As\n0.461068 0.656325 0.646362 As\n0.038932 0.843675 0.646362 As\n0.461068 0.843675 0.146362 As\n0.343675 0.961068 0.353638 As\n0.156325 0.961068 0.853638 As\n0.343675 0.538932 0.853638 As\n0.156325 0.538932 0.353638 As\n0.961068 0.343675 0.853638 As\n0.538932 0.343675 0.353638 As\n0.961068 0.156325 0.353638 As\n0.538932 0.156325 0.853638 As\n0.827769 0.984773 0.826062 Xe\n0.672231 0.984773 0.326062 Xe\n0.827769 0.515227 0.326062 Xe\n0.672231 0.515227 0.826062 Xe\n0.984773 0.827769 0.326062 Xe\n0.515227 0.827769 0.826062 Xe\n0.984773 0.672231 0.826062 Xe\n0.515227 0.672231 0.326062 Xe\n0.172231 0.015227 0.173938 Xe\n0.327769 0.015227 0.673938 Xe\n0.172231 0.484773 0.673938 Xe\n0.327769 0.484773 0.173938 Xe\n0.015227 0.172231 0.673938 Xe\n0.484773 0.172231 0.173938 Xe\n0.015227 0.327769 0.173938 Xe\n0.484773 0.327769 0.673938 Xe\n0.661451 0.996262 0.000401 Xe\n0.838549 0.996262 0.500401 Xe\n0.661451 0.503738 0.500401 Xe\n0.838549 0.503738 0.000401 Xe\n0.996262 0.661451 0.500401 Xe\n0.503738 0.661451 0.000401 Xe\n0.996262 0.838549 0.000401 Xe\n0.503738 0.838549 0.500401 Xe\n0.338549 0.003738 0.999599 Xe\n0.161451 0.003738 0.499599 Xe\n0.338549 0.496262 0.499599 Xe\n0.161451 0.496262 0.999599 Xe\n0.003738 0.338549 0.499599 Xe\n0.496262 0.338549 0.999599 Xe\n0.003738 0.161451 0.999599 Xe\n0.496262 0.161451 0.499599 Xe\n0.750000 0.750000 0.133365 Xe\n0.750000 0.750000 0.633365 Xe\n0.250000 0.250000 0.866635 Xe\n0.250000 0.250000 0.366635 Xe\n0.842800 0.848028 0.850935 F\n0.657200 0.848028 0.350935 F\n0.842800 0.651972 0.350935 F\n0.657200 0.651972 0.850935 F\n0.848028 0.842800 0.350935 F\n0.651972 0.842800 0.850935 F\n0.848028 0.657200 0.850935 F\n0.651972 0.657200 0.350935 F\n0.157200 0.151972 0.149065 F\n0.342800 0.151972 0.649065 F\n0.157200 0.348028 0.649065 F\n0.342800 0.348028 0.149065 F\n0.151972 0.157200 0.649065 F\n0.348028 0.157200 0.149065 F\n0.151972 0.342800 0.149065 F\n0.348028 0.342800 0.649065 F\n0.752255 0.904438 0.955872 F\n0.747745 0.904438 0.455872 F\n0.752255 0.595562 0.455872 F\n0.747745 0.595562 0.955872 F\n0.904438 0.752255 0.455872 F\n0.595562 0.752255 0.955872 F\n0.904438 0.747745 0.955872 F\n0.595562 0.747745 0.455872 F\n0.247745 0.095562 0.044128 F\n0.252255 0.095562 0.544128 F\n0.247745 0.404438 0.544128 F\n0.252255 0.404438 0.044128 F\n0.095562 0.247745 0.544128 F\n0.404438 0.247745 0.044128 F\n0.095562 0.252255 0.044128 F\n0.404438 0.252255 0.544128 F\n0.750000 0.750000 0.041062 F\n0.750000 0.750000 0.541062 F\n0.250000 0.250000 0.958938 F\n0.250000 0.250000 0.458938 F\n0.813713 0.122468 0.804500 F\n0.686287 0.122468 0.304500 F\n0.813713 0.377532 0.304500 F\n0.686287 0.377532 0.804500 F\n0.122468 0.813713 0.304500 F\n0.377532 0.813713 0.804500 F\n0.122468 0.686287 0.804500 F\n0.377532 0.686287 0.304500 F\n0.186287 0.877532 0.195500 F\n0.313713 0.877532 0.695500 F\n0.186287 0.622468 0.695500 F\n0.313713 0.622468 0.195500 F\n0.877532 0.186287 0.695500 F\n0.622468 0.186287 0.195500 F\n0.877532 0.313713 0.195500 F\n0.622468 0.313713 0.695500 F\n0.573443 0.084052 0.041109 F\n0.926557 0.084052 0.541109 F\n0.573443 0.415948 0.541109 F\n0.926557 0.415948 0.041109 F\n0.084052 0.573443 0.541109 F\n0.415948 0.573443 0.041109 F\n0.084052 0.926557 0.041109 F\n0.415948 0.926557 0.541109 F\n0.426557 0.915948 0.958891 F\n0.073443 0.915948 0.458891 F\n0.426557 0.584052 0.458891 F\n0.073443 0.584052 0.958891 F\n0.915948 0.426557 0.458891 F\n0.584052 0.426557 0.958891 F\n0.915948 0.073443 0.958891 F\n0.584052 0.073443 0.458891 F\n0.750000 0.750000 0.222004 F\n0.750000 0.750000 0.722004 F\n0.250000 0.250000 0.777996 F\n0.250000 0.250000 0.277996 F\n0.693318 0.121243 0.700707 F\n0.806682 0.121243 0.200707 F\n0.693318 0.378757 0.200707 F\n0.806682 0.378757 0.700707 F\n0.121243 0.693318 0.200707 F\n0.378757 0.693318 0.700707 F\n0.121243 0.806682 0.700707 F\n0.378757 0.806682 0.200707 F\n0.306682 0.878757 0.299293 F\n0.193318 0.878757 0.799293 F\n0.306682 0.621243 0.799293 F\n0.193318 0.621243 0.299293 F\n0.878757 0.306682 0.799293 F\n0.621243 0.306682 0.299293 F\n0.878757 0.193318 0.299293 F\n0.621243 0.193318 0.799293 F\n0.545756 0.090969 0.646764 F\n0.954244 0.090969 0.146764 F\n0.545756 0.409031 0.146764 F\n0.954244 0.409031 0.646764 F\n0.090969 0.545756 0.146764 F\n0.409031 0.545756 0.646764 F\n0.090969 0.954244 0.646764 F\n0.409031 0.954244 0.146764 F\n0.454244 0.909031 0.353236 F\n0.045756 0.909031 0.853236 F\n0.454244 0.590969 0.853236 F\n0.045756 0.590969 0.353236 F\n0.909031 0.454244 0.853236 F\n0.590969 0.454244 0.353236 F\n0.909031 0.045756 0.353236 F\n0.590969 0.045756 0.853236 F\n0.621936 0.964124 0.702507 F\n0.878064 0.964124 0.202507 F\n0.621936 0.535876 0.202507 F\n0.878064 0.535876 0.702507 F\n0.964124 0.621936 0.202507 F\n0.535876 0.621936 0.702507 F\n0.964124 0.878064 0.702507 F\n0.535876 0.878064 0.202507 F\n0.378064 0.035876 0.297493 F\n0.121936 0.035876 0.797493 F\n0.378064 0.464124 0.797493 F\n0.121936 0.464124 0.297493 F\n0.035876 0.378064 0.797493 F\n0.464124 0.378064 0.297493 F\n0.035876 0.121936 0.297493 F\n0.464124 0.121936 0.797493 F\n0.768266 0.991839 0.647541 F\n0.731734 0.991839 0.147541 F\n0.768266 0.508161 0.147541 F\n0.731734 0.508161 0.647541 F\n0.991839 0.768266 0.147541 F\n0.508161 0.768266 0.647541 F\n0.991839 0.731734 0.647541 F\n0.508161 0.731734 0.147541 F\n0.231734 0.008161 0.352459 F\n0.268266 0.008161 0.852459 F\n0.231734 0.491839 0.852459 F\n0.268266 0.491839 0.352459 F\n0.008161 0.231734 0.852459 F\n0.491839 0.231734 0.352459 F\n0.008161 0.268266 0.352459 F\n0.491839 0.268266 0.852459 F\n0.690499 0.117948 0.591816 F\n0.809501 0.117948 0.091816 F\n0.690499 0.382052 0.091816 F\n0.809501 0.382052 0.591816 F\n0.117948 0.690499 0.091816 F\n0.382052 0.690499 0.591816 F\n0.117948 0.809501 0.591816 F\n0.382052 0.809501 0.091816 F\n0.309501 0.882052 0.408184 F\n0.190499 0.882052 0.908184 F\n0.309501 0.617948 0.908184 F\n0.190499 0.617948 0.408184 F\n0.882052 0.309501 0.908184 F\n0.617948 0.309501 0.408184 F\n0.882052 0.190499 0.408184 F\n0.617948 0.190499 0.908184 F\n0.621738 0.959030 0.592818 F\n0.878262 0.959030 0.092818 F\n0.621738 0.540970 0.092818 F\n0.878262 0.540970 0.592818 F\n0.959030 0.621738 0.092818 F\n0.540970 0.621738 0.592818 F\n0.959030 0.878262 0.592818 F\n0.540970 0.878262 0.092818 F\n0.378262 0.040970 0.407182 F\n0.121738 0.040970 0.907182 F\n0.378262 0.459030 0.907182 F\n0.121738 0.459030 0.407182 F\n0.040970 0.378262 0.907182 F\n0.459030 0.378262 0.407182 F\n0.040970 0.121738 0.407182 F\n0.459030 0.121738 0.907182 F\n",
"nsites": 228,
"nelements": 4,
"elements": [
"Ca",
"As",
"Xe",
"F"
],
"chemical_system": "As-Ca-F-Xe",
"density": 3.2180917114634764,
"density_atomic": 0.046818805529764695,
"volume": 4869.83803666351,
"volume_molar": 12.862653568065658,
"formula_full": "Ca8 As16 Xe36 F168",
"formula_reduced": "Ca2As4(Xe3F14)3",
"formula_anonymous": "A2B4C9D42",
"energy": -840.22027334,
"energy_per_atom": -3.68517663745614,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -762.60427334,
"band_gap": 2.3897,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.26e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:29.603000Z",
"spacegroup": 130
},
{
"id": "mp-1195490",
"created_at": "2022-09-04T14:40:56.967276Z",
"structure_string": "Ni4 H128 C16 S8 N8 O64\n1.0\n8.948168 0.000000 0.000000\n0.000000 13.306771 0.000000\n0.000000 0.000000 17.102624\nNi H C S N O\n4 128 16 8 8 64\ndirect\n0.500000 0.500000 0.000000 Ni\n0.000000 -0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.346750 0.420474 0.121444 H\n0.846750 0.079526 0.878556 H\n0.653250 0.920474 0.378556 H\n0.153250 0.579526 0.621444 H\n0.653250 0.579526 0.878556 H\n0.153250 0.920474 0.121444 H\n0.346750 0.079526 0.621444 H\n0.846750 0.420474 0.378556 H\n0.524202 0.401541 0.132003 H\n0.024202 0.098459 0.867997 H\n0.475798 0.901541 0.367997 H\n0.975798 0.598459 0.632003 H\n0.475798 0.598459 0.867997 H\n0.975798 0.901541 0.132003 H\n0.524202 0.098459 0.632003 H\n0.024202 0.401541 0.367997 H\n0.586218 0.660881 0.081448 H\n0.086218 0.839119 0.918552 H\n0.413782 0.160881 0.418552 H\n0.913782 0.339119 0.581448 H\n0.413782 0.339119 0.918552 H\n0.913782 0.160881 0.081448 H\n0.586218 0.839119 0.581448 H\n0.086218 0.660881 0.418552 H\n0.710334 0.637821 0.017555 H\n0.210334 0.862179 0.982445 H\n0.289666 0.137821 0.482445 H\n0.789666 0.362179 0.517555 H\n0.289666 0.362179 0.982445 H\n0.789666 0.137821 0.017555 H\n0.710334 0.862179 0.517555 H\n0.210334 0.637821 0.482445 H\n0.770347 0.411914 0.026742 H\n0.270347 0.088086 0.973258 H\n0.229653 0.911914 0.473258 H\n0.729653 0.588086 0.526742 H\n0.229653 0.588086 0.973258 H\n0.729653 0.911914 0.026742 H\n0.770347 0.088086 0.526742 H\n0.270347 0.411914 0.473258 H\n0.657280 0.331725 0.988978 H\n0.157280 0.168275 0.011022 H\n0.342720 0.831725 0.511022 H\n0.842720 0.668275 0.488978 H\n0.342720 0.668275 0.011022 H\n0.842720 0.831725 0.988978 H\n0.657280 0.168275 0.488978 H\n0.157280 0.331725 0.511022 H\n0.773884 0.316309 0.170848 H\n0.273884 0.183691 0.829152 H\n0.226116 0.816309 0.329152 H\n0.726116 0.683691 0.670848 H\n0.226116 0.683691 0.829152 H\n0.726116 0.816309 0.170848 H\n0.773884 0.183691 0.670848 H\n0.273884 0.316309 0.329152 H\n0.672445 0.346074 0.242969 H\n0.172445 0.153926 0.757031 H\n0.327555 0.846074 0.257031 H\n0.827555 0.653926 0.742969 H\n0.327555 0.653926 0.757031 H\n0.827555 0.846074 0.242969 H\n0.672445 0.153926 0.742969 H\n0.172445 0.346074 0.257031 H\n0.612667 0.157875 0.114815 H\n0.112667 0.342125 0.885185 H\n0.387333 0.657875 0.385185 H\n0.887333 0.842125 0.614815 H\n0.387333 0.842125 0.885185 H\n0.887333 0.657875 0.114815 H\n0.612667 0.342125 0.614815 H\n0.112667 0.157875 0.385185 H\n0.521873 0.049288 0.101257 H\n0.021873 0.450712 0.898743 H\n0.478127 0.549288 0.398743 H\n0.978127 0.950712 0.601257 H\n0.478127 0.950712 0.898743 H\n0.978127 0.549288 0.101257 H\n0.521873 0.450712 0.601257 H\n0.021873 0.049288 0.398743 H\n0.699338 0.029819 0.202514 H\n0.199338 0.470181 0.797486 H\n0.300662 0.529819 0.297486 H\n0.800662 0.970181 0.702514 H\n0.300662 0.970181 0.797486 H\n0.800662 0.529819 0.202514 H\n0.699338 0.470181 0.702514 H\n0.199338 0.029819 0.297486 H\n0.610026 0.131315 0.255582 H\n0.110026 0.368685 0.744418 H\n0.389974 0.631315 0.244418 H\n0.889974 0.868685 0.755582 H\n0.389974 0.868685 0.744418 H\n0.889974 0.631315 0.255582 H\n0.610026 0.368685 0.755582 H\n0.110026 0.131315 0.244418 H\n0.512285 0.016308 0.238106 H\n0.012285 0.483692 0.761894 H\n0.487715 0.516308 0.261894 H\n0.987715 0.983692 0.738106 H\n0.487715 0.983692 0.761894 H\n0.987715 0.516308 0.238106 H\n0.512285 0.483692 0.738106 H\n0.012285 0.016308 0.261894 H\n0.356562 0.199672 0.096121 H\n0.856562 0.300328 0.903879 H\n0.643438 0.699672 0.403879 H\n0.143438 0.800328 0.596121 H\n0.643438 0.800328 0.903879 H\n0.143438 0.699672 0.096121 H\n0.356562 0.300328 0.596121 H\n0.856562 0.199672 0.403879 H\n0.308386 0.114718 0.172745 H\n0.808386 0.385282 0.827255 H\n0.691614 0.614718 0.327255 H\n0.191614 0.885282 0.672745 H\n0.691614 0.885282 0.827255 H\n0.191614 0.614718 0.172745 H\n0.308386 0.385282 0.672745 H\n0.808386 0.114718 0.327255 H\n0.413298 0.226391 0.194605 H\n0.913298 0.273609 0.805395 H\n0.586702 0.726391 0.305395 H\n0.086702 0.773609 0.694605 H\n0.586702 0.773609 0.805395 H\n0.086702 0.726391 0.194605 H\n0.413298 0.273609 0.694605 H\n0.913298 0.226391 0.305395 H\n0.594393 0.069098 0.214468 C\n0.094393 0.430902 0.785532 C\n0.405607 0.569098 0.285532 C\n0.905607 0.930902 0.714468 C\n0.405607 0.930902 0.785532 C\n0.905607 0.569098 0.214468 C\n0.594393 0.430902 0.714468 C\n0.094393 0.069098 0.285532 C\n0.393075 0.167104 0.151440 C\n0.893075 0.332896 0.848560 C\n0.606925 0.667104 0.348560 C\n0.106925 0.832896 0.651440 C\n0.606925 0.832896 0.848560 C\n0.106925 0.667104 0.151440 C\n0.393075 0.332896 0.651440 C\n0.893075 0.167104 0.348560 C\n0.943663 0.657380 0.905614 S\n0.443663 0.842620 0.094386 S\n0.056337 0.157380 0.594386 S\n0.556337 0.342620 0.405614 S\n0.056337 0.342620 0.094386 S\n0.556337 0.157380 0.905614 S\n0.943663 0.842620 0.405614 S\n0.443663 0.657380 0.594386 S\n0.534941 0.110616 0.139771 N\n0.034941 0.389384 0.860229 N\n0.465059 0.610616 0.360229 N\n0.965059 0.889384 0.639771 N\n0.465059 0.889384 0.860229 N\n0.965059 0.610616 0.139771 N\n0.534941 0.389384 0.639771 N\n0.034941 0.110616 0.360229 N\n0.864751 0.700201 0.975736 O\n0.364751 0.799799 0.024264 O\n0.135249 0.200201 0.524264 O\n0.635249 0.299799 0.475736 O\n0.135249 0.299799 0.024264 O\n0.635249 0.200201 0.975736 O\n0.864751 0.799799 0.475736 O\n0.364751 0.700201 0.524264 O\n0.831631 0.614895 0.849643 O\n0.331631 0.885105 0.150357 O\n0.168369 0.114895 0.650357 O\n0.668369 0.385105 0.349643 O\n0.168369 0.385105 0.150357 O\n0.668369 0.114895 0.849643 O\n0.831631 0.885105 0.349643 O\n0.331631 0.614895 0.650357 O\n0.030739 0.738573 0.866308 O\n0.530739 0.761427 0.133692 O\n0.969261 0.238573 0.633692 O\n0.469261 0.261427 0.366308 O\n0.969261 0.261427 0.133692 O\n0.469261 0.238573 0.866308 O\n0.030739 0.761427 0.366308 O\n0.530739 0.738573 0.633692 O\n0.047071 0.575590 0.931439 O\n0.547071 0.924410 0.068561 O\n0.952929 0.075590 0.568561 O\n0.452929 0.424410 0.431439 O\n0.952929 0.424410 0.068561 O\n0.452929 0.075590 0.931439 O\n0.047071 0.924410 0.431439 O\n0.547071 0.575590 0.568561 O\n0.448261 0.448135 0.110964 O\n0.948261 0.051865 0.889036 O\n0.551739 0.948135 0.389036 O\n0.051739 0.551865 0.610964 O\n0.551739 0.551865 0.889036 O\n0.051739 0.948135 0.110964 O\n0.448261 0.051865 0.610964 O\n0.948261 0.448135 0.389036 O\n0.638221 0.604962 0.053570 O\n0.138221 0.895038 0.946430 O\n0.361779 0.104962 0.446430 O\n0.861779 0.395038 0.553570 O\n0.361779 0.395038 0.946430 O\n0.861779 0.104962 0.053570 O\n0.638221 0.895038 0.553570 O\n0.138221 0.604962 0.446430 O\n0.679543 0.404550 0.994272 O\n0.179543 0.095450 0.005728 O\n0.320457 0.904550 0.505728 O\n0.820457 0.595450 0.494272 O\n0.320457 0.595450 0.005728 O\n0.820457 0.904550 0.994272 O\n0.679543 0.095450 0.494272 O\n0.179543 0.404550 0.505728 O\n0.669756 0.328535 0.186922 O\n0.169756 0.171465 0.813078 O\n0.330244 0.828535 0.313078 O\n0.830244 0.671465 0.686922 O\n0.330244 0.671465 0.813078 O\n0.830244 0.828535 0.186922 O\n0.669756 0.171465 0.686922 O\n0.169756 0.328535 0.313078 O\n",
"nsites": 228,
"nelements": 6,
"elements": [
"Ni",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-Ni-O-S",
"density": 1.588836203369097,
"density_atomic": 0.11196061793558174,
"volume": 2036.430346706226,
"volume_molar": 5.378802717456358,
"formula_full": "Ni4 H128 C16 S8 N8 O64",
"formula_reduced": "NiH32C4S2(NO8)2",
"formula_anonymous": "AB2C2D4E16F32",
"energy": -1250.5190904,
"energy_per_atom": -5.48473285263158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1193.4990904,
"band_gap": 4.9927,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0000002,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.859000Z",
"spacegroup": 61
},
{
"id": "mp-1195132",
"created_at": "2022-09-04T14:41:12.016635Z",
"structure_string": "Si16 Mo4 H144 C48 N8 O8\n1.0\n11.440457 0.000000 0.000000\n0.000000 19.148803 0.000000\n0.000000 0.000000 13.907057\nSi Mo H C N O\n16 4 144 48 8 8\ndirect\n0.299071 0.095513 0.050942 Si\n0.799071 0.404487 0.449058 Si\n0.700929 0.595513 0.949058 Si\n0.200929 0.904487 0.550942 Si\n0.700929 0.904487 0.949058 Si\n0.200929 0.595513 0.550942 Si\n0.299071 0.404487 0.050942 Si\n0.799071 0.095513 0.449058 Si\n0.900166 0.250000 0.102875 Si\n0.400166 0.250000 0.397125 Si\n0.099834 0.750000 0.897125 Si\n0.599834 0.750000 0.602875 Si\n0.928697 0.250000 0.878762 Si\n0.428697 0.250000 0.621238 Si\n0.071303 0.750000 0.121238 Si\n0.571303 0.750000 0.378762 Si\n0.160536 0.250000 0.018098 Mo\n0.660536 0.250000 0.481902 Mo\n0.839464 0.750000 0.981902 Mo\n0.339464 0.750000 0.518098 Mo\n0.501980 0.074583 0.000927 H\n0.001980 0.425417 0.499073 H\n0.498020 0.574583 0.999073 H\n0.998020 0.925417 0.500927 H\n0.498020 0.925417 0.999073 H\n0.998020 0.574583 0.500927 H\n0.501980 0.425417 0.000927 H\n0.001980 0.074583 0.499073 H\n0.499234 0.146734 0.081345 H\n0.999234 0.353266 0.418655 H\n0.500766 0.646734 0.918655 H\n0.000766 0.853266 0.581345 H\n0.500766 0.853266 0.918655 H\n0.000766 0.646734 0.581345 H\n0.499234 0.353266 0.081345 H\n0.999234 0.146734 0.418655 H\n0.452727 0.156932 0.959287 H\n0.952727 0.343068 0.540713 H\n0.547273 0.656932 0.040713 H\n0.047273 0.843068 0.459287 H\n0.547273 0.843068 0.040713 H\n0.047273 0.656932 0.459287 H\n0.452727 0.343068 0.959287 H\n0.952727 0.156932 0.540713 H\n0.296140 0.007072 0.920709 H\n0.796140 0.492928 0.579291 H\n0.703860 0.507072 0.079291 H\n0.203860 0.992928 0.420709 H\n0.703860 0.992928 0.079291 H\n0.203860 0.507072 0.420709 H\n0.296140 0.492928 0.920709 H\n0.796140 0.007072 0.579291 H\n0.266238 0.092468 0.878521 H\n0.766238 0.407532 0.621479 H\n0.733762 0.592468 0.121479 H\n0.233762 0.907532 0.378521 H\n0.733762 0.907532 0.121479 H\n0.233762 0.592468 0.378521 H\n0.266238 0.407532 0.878521 H\n0.766238 0.092468 0.621479 H\n0.152798 0.042416 0.932183 H\n0.652798 0.457584 0.567817 H\n0.847202 0.542416 0.067817 H\n0.347202 0.957584 0.432183 H\n0.847202 0.957584 0.067817 H\n0.347202 0.542416 0.432183 H\n0.152798 0.457584 0.932183 H\n0.652798 0.042416 0.567817 H\n0.352195 0.987710 0.137525 H\n0.852195 0.512290 0.362475 H\n0.647805 0.487710 0.862475 H\n0.147805 0.012290 0.637525 H\n0.647805 0.012290 0.862475 H\n0.147805 0.487710 0.637525 H\n0.352195 0.512290 0.137525 H\n0.852195 0.987710 0.362475 H\n0.220237 0.020672 0.188021 H\n0.720237 0.479328 0.311979 H\n0.779763 0.520672 0.811979 H\n0.279763 0.979328 0.688021 H\n0.779763 0.979328 0.811979 H\n0.279763 0.520672 0.688021 H\n0.220237 0.479328 0.188021 H\n0.720237 0.020672 0.311979 H\n0.356118 0.061103 0.215136 H\n0.856118 0.438897 0.284864 H\n0.643882 0.561103 0.784864 H\n0.143882 0.938897 0.715136 H\n0.643882 0.938897 0.784864 H\n0.143882 0.561103 0.715136 H\n0.356118 0.438897 0.215136 H\n0.856118 0.061103 0.284864 H\n0.941180 0.250000 0.275430 H\n0.441180 0.250000 0.224570 H\n0.058820 0.750000 0.724570 H\n0.558820 0.750000 0.775430 H\n0.053648 0.203310 0.214982 H\n0.553648 0.296690 0.285018 H\n0.946352 0.703310 0.785018 H\n0.446352 0.796690 0.714982 H\n0.946352 0.796690 0.785018 H\n0.446352 0.703310 0.714982 H\n0.053648 0.296690 0.214982 H\n0.553648 0.203310 0.285018 H\n0.754439 0.173377 0.177975 H\n0.254439 0.326623 0.322025 H\n0.245561 0.673377 0.822025 H\n0.745561 0.826623 0.677975 H\n0.245561 0.826623 0.822025 H\n0.745561 0.673377 0.677975 H\n0.754439 0.326623 0.177975 H\n0.254439 0.173377 0.322025 H\n0.857444 0.122305 0.112517 H\n0.357444 0.377695 0.387483 H\n0.142556 0.622305 0.887483 H\n0.642556 0.877695 0.612517 H\n0.142556 0.877695 0.887483 H\n0.642556 0.622305 0.612517 H\n0.857444 0.377695 0.112517 H\n0.357444 0.122305 0.387483 H\n0.742633 0.166454 0.051054 H\n0.242633 0.333546 0.448946 H\n0.257367 0.666454 0.948946 H\n0.757367 0.833546 0.551054 H\n0.257367 0.833546 0.948946 H\n0.757367 0.666454 0.551054 H\n0.742633 0.333546 0.051054 H\n0.242633 0.166454 0.448946 H\n0.737835 0.250000 0.802580 H\n0.237835 0.250000 0.697420 H\n0.262165 0.750000 0.197420 H\n0.762165 0.750000 0.302580 H\n0.725804 0.203507 0.912426 H\n0.225804 0.296493 0.587574 H\n0.274196 0.703507 0.087574 H\n0.774196 0.796493 0.412426 H\n0.274196 0.796493 0.087574 H\n0.774196 0.703507 0.412426 H\n0.725804 0.296493 0.912426 H\n0.225804 0.203507 0.587574 H\n0.937452 0.173945 0.738086 H\n0.437452 0.326055 0.761914 H\n0.062548 0.673945 0.261914 H\n0.562548 0.826055 0.238086 H\n0.062548 0.826055 0.261914 H\n0.562548 0.673945 0.238086 H\n0.937452 0.326055 0.738086 H\n0.437452 0.173945 0.761914 H\n0.946726 0.122114 0.844416 H\n0.446726 0.377886 0.655584 H\n0.053274 0.622114 0.155584 H\n0.553274 0.877886 0.344416 H\n0.053274 0.877886 0.155584 H\n0.553274 0.622114 0.344416 H\n0.946726 0.377886 0.844416 H\n0.446726 0.122114 0.655584 H\n0.071777 0.169244 0.802754 H\n0.571777 0.330756 0.697246 H\n0.928223 0.669244 0.197246 H\n0.428223 0.830756 0.302754 H\n0.928223 0.830756 0.197246 H\n0.428223 0.669244 0.302754 H\n0.071777 0.330756 0.802754 H\n0.571777 0.169244 0.697246 H\n0.452710 0.121706 0.021646 C\n0.952710 0.378294 0.478354 C\n0.547290 0.621706 0.978354 C\n0.047290 0.878294 0.521646 C\n0.547290 0.878294 0.978354 C\n0.047290 0.621706 0.521646 C\n0.452710 0.378294 0.021646 C\n0.952710 0.121706 0.478354 C\n0.246172 0.054935 0.936182 C\n0.746172 0.445065 0.563818 C\n0.753828 0.554935 0.063818 C\n0.253828 0.945065 0.436182 C\n0.753828 0.945065 0.063818 C\n0.253828 0.554935 0.436182 C\n0.246172 0.445065 0.936182 C\n0.746172 0.054935 0.563818 C\n0.305214 0.035742 0.157777 C\n0.805214 0.464258 0.342223 C\n0.694786 0.535742 0.842223 C\n0.194786 0.964258 0.657777 C\n0.694786 0.964258 0.842223 C\n0.194786 0.535742 0.657777 C\n0.305214 0.464258 0.157777 C\n0.805214 0.035742 0.342223 C\n0.997920 0.250000 0.211470 C\n0.497920 0.250000 0.288530 C\n0.002080 0.750000 0.788530 C\n0.502080 0.750000 0.711470 C\n0.804982 0.170334 0.110688 C\n0.304982 0.329666 0.389312 C\n0.195018 0.670334 0.889312 C\n0.695018 0.829666 0.610688 C\n0.195018 0.829666 0.889312 C\n0.695018 0.670334 0.610688 C\n0.804982 0.329666 0.110688 C\n0.304982 0.170334 0.389312 C\n0.764159 0.250000 0.878793 C\n0.264159 0.250000 0.621207 C\n0.235841 0.750000 0.121207 C\n0.735841 0.750000 0.378793 C\n0.976368 0.170757 0.810359 C\n0.476368 0.329243 0.689641 C\n0.023632 0.670757 0.189641 C\n0.523632 0.829243 0.310359 C\n0.023632 0.829243 0.189641 C\n0.523632 0.670757 0.310359 C\n0.976368 0.329243 0.810359 C\n0.476368 0.170757 0.689641 C\n0.212828 0.250000 0.906001 N\n0.712828 0.250000 0.593999 N\n0.787172 0.750000 0.093999 N\n0.287172 0.750000 0.406001 N\n0.988615 0.250000 0.997678 N\n0.488615 0.250000 0.502322 N\n0.011385 0.750000 0.002322 N\n0.511385 0.750000 0.497678 N\n0.216765 0.165648 0.079598 O\n0.716765 0.334352 0.420402 O\n0.783235 0.665648 0.920402 O\n0.283235 0.834352 0.579598 O\n0.783235 0.834352 0.920402 O\n0.283235 0.665648 0.579598 O\n0.216765 0.334352 0.079598 O\n0.716765 0.165648 0.420402 O\n",
"nsites": 228,
"nelements": 6,
"elements": [
"Si",
"Mo",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mo-N-O-Si",
"density": 0.9782572794635165,
"density_atomic": 0.07483669645086466,
"volume": 3046.6336812408254,
"volume_molar": 8.047042487977729,
"formula_full": "Si16 Mo4 H144 C48 N8 O8",
"formula_reduced": "Si4MoH36C12(NO)2",
"formula_anonymous": "AB2C2D4E12F36",
"energy": -1243.7910055,
"energy_per_atom": -5.4552237083333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1222.5990055,
"band_gap": 3.6819,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0770945,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:14.570000Z",
"spacegroup": 62
},
{
"id": "mp-1197741",
"created_at": "2022-09-04T14:40:26.415111Z",
"structure_string": "Mo8 P16 H144 C48 Cl16\n1.0\n13.065639 0.000000 0.000000\n0.000000 13.065639 -0.000000\n0.000000 -0.000000 21.180614\nMo P H C Cl\n8 16 144 48 16\ndirect\n0.247212 0.321894 0.236204 Mo\n0.752788 0.678106 0.736204 Mo\n0.821894 0.252788 0.486204 Mo\n0.178106 0.747212 0.986204 Mo\n0.678106 0.752788 0.263796 Mo\n0.321894 0.247212 0.763796 Mo\n0.252788 0.821894 0.513796 Mo\n0.747212 0.178106 0.013796 Mo\n0.123904 0.210804 0.174814 P\n0.876096 0.789196 0.674814 P\n0.710804 0.376096 0.424814 P\n0.289196 0.623904 0.924814 P\n0.789196 0.876096 0.325186 P\n0.210804 0.123904 0.825186 P\n0.376096 0.710804 0.575186 P\n0.623904 0.289196 0.075186 P\n0.219914 0.437503 0.330320 P\n0.780086 0.562496 0.830320 P\n0.937504 0.280086 0.580320 P\n0.062497 0.719914 0.080320 P\n0.562496 0.780086 0.169680 P\n0.437503 0.219914 0.669680 P\n0.280086 0.937504 0.419680 P\n0.719914 0.062497 0.919680 P\n0.207648 0.194782 0.072472 H\n0.792352 0.805218 0.572472 H\n0.694782 0.292352 0.322472 H\n0.305218 0.707648 0.822472 H\n0.805218 0.792352 0.427528 H\n0.194782 0.207648 0.927528 H\n0.292352 0.694782 0.677528 H\n0.707648 0.305218 0.177528 H\n0.092827 0.267885 0.067099 H\n0.907173 0.732115 0.567099 H\n0.767885 0.407173 0.317099 H\n0.232115 0.592827 0.817099 H\n0.732115 0.907173 0.432901 H\n0.267885 0.092827 0.932901 H\n0.407173 0.767885 0.682901 H\n0.592827 0.232115 0.182901 H\n0.086038 0.131381 0.071686 H\n0.913962 0.868619 0.571686 H\n0.631381 0.413962 0.321686 H\n0.368619 0.586038 0.821686 H\n0.868619 0.913962 0.428314 H\n0.131381 0.086038 0.928314 H\n0.413962 0.631381 0.678314 H\n0.586038 0.368619 0.178314 H\n0.999136 0.338995 0.209220 H\n0.000864 0.661005 0.709220 H\n0.838995 0.500864 0.459220 H\n0.161005 0.499136 0.959220 H\n0.661005 0.000864 0.290780 H\n0.338995 0.999136 0.790780 H\n0.500864 0.838995 0.540780 H\n0.499136 0.161005 0.040780 H\n0.953790 0.213211 0.224845 H\n0.046210 0.786789 0.724845 H\n0.713211 0.546210 0.474845 H\n0.286789 0.453790 0.974845 H\n0.786789 0.046210 0.275155 H\n0.213211 0.953790 0.775155 H\n0.546210 0.713211 0.525155 H\n0.453790 0.286789 0.025155 H\n0.948112 0.263535 0.146481 H\n0.051888 0.736465 0.646481 H\n0.763535 0.551888 0.396481 H\n0.236465 0.448112 0.896481 H\n0.736465 0.051888 0.353519 H\n0.263535 0.948112 0.853519 H\n0.551888 0.763535 0.603519 H\n0.448112 0.236465 0.103519 H\n0.125586 0.077696 0.253791 H\n0.874414 0.922304 0.753791 H\n0.577696 0.374414 0.503791 H\n0.422304 0.625586 0.003791 H\n0.922304 0.874414 0.246209 H\n0.077696 0.125586 0.746209 H\n0.374414 0.577696 0.496209 H\n0.625586 0.422304 0.996209 H\n0.178841 0.033030 0.181744 H\n0.821159 0.966970 0.681744 H\n0.533030 0.321159 0.431744 H\n0.466970 0.678841 0.931744 H\n0.966970 0.821159 0.318256 H\n0.033030 0.178841 0.818256 H\n0.321159 0.533030 0.568256 H\n0.678841 0.466970 0.068256 H\n0.042209 0.042349 0.189907 H\n0.957791 0.957651 0.689907 H\n0.542349 0.457791 0.439907 H\n0.457651 0.542209 0.939907 H\n0.957651 0.957791 0.310093 H\n0.042349 0.042209 0.810093 H\n0.457791 0.542349 0.560093 H\n0.542209 0.457651 0.060093 H\n0.308067 0.383021 0.426243 H\n0.691933 0.616979 0.926243 H\n0.883021 0.191933 0.676243 H\n0.116979 0.808067 0.176243 H\n0.616979 0.691933 0.073757 H\n0.383021 0.308067 0.573757 H\n0.191933 0.883021 0.323757 H\n0.808067 0.116979 0.823757 H\n0.204086 0.300699 0.406871 H\n0.795914 0.699301 0.906871 H\n0.800699 0.295914 0.656871 H\n0.199301 0.704086 0.156871 H\n0.699301 0.795914 0.093129 H\n0.300699 0.204086 0.593129 H\n0.295914 0.800699 0.343129 H\n0.704086 0.199301 0.843129 H\n0.179343 0.421513 0.443143 H\n0.820657 0.578487 0.943143 H\n0.921513 0.320657 0.693143 H\n0.078487 0.679343 0.193143 H\n0.578487 0.820657 0.056857 H\n0.421513 0.179343 0.556857 H\n0.320657 0.921513 0.306857 H\n0.679343 0.078487 0.806857 H\n0.037058 0.422399 0.347808 H\n0.962942 0.577601 0.847808 H\n0.922399 0.462942 0.597808 H\n0.077601 0.537058 0.097808 H\n0.577601 0.962942 0.152192 H\n0.422399 0.037058 0.652192 H\n0.462942 0.922399 0.402192 H\n0.537058 0.077601 0.902192 H\n0.063006 0.497340 0.279153 H\n0.936994 0.502660 0.779153 H\n0.997340 0.436994 0.529153 H\n0.002660 0.563006 0.029153 H\n0.502660 0.936994 0.220847 H\n0.497340 0.063006 0.720847 H\n0.436994 0.997340 0.470847 H\n0.563006 0.002660 0.970847 H\n0.077233 0.552641 0.356072 H\n0.922767 0.447359 0.856072 H\n0.052641 0.422767 0.606072 H\n0.947359 0.577233 0.106072 H\n0.447359 0.922767 0.143928 H\n0.552641 0.077233 0.643928 H\n0.422767 0.052641 0.393928 H\n0.577233 0.947359 0.893928 H\n0.297088 0.590525 0.288209 H\n0.702912 0.409475 0.788209 H\n0.090525 0.202912 0.538209 H\n0.909475 0.797088 0.038209 H\n0.409475 0.702912 0.211791 H\n0.590525 0.297088 0.711791 H\n0.202912 0.090525 0.461791 H\n0.797088 0.909475 0.961791 H\n0.374599 0.536175 0.348181 H\n0.625401 0.463825 0.848181 H\n0.036175 0.125401 0.598181 H\n0.963825 0.874599 0.098181 H\n0.463825 0.625401 0.151819 H\n0.536175 0.374599 0.651819 H\n0.125401 0.036175 0.401819 H\n0.874599 0.963825 0.901819 H\n0.263494 0.608890 0.369851 H\n0.736506 0.391110 0.869851 H\n0.108890 0.236506 0.619851 H\n0.891110 0.763494 0.119851 H\n0.391110 0.736506 0.130149 H\n0.608890 0.263494 0.630149 H\n0.236506 0.108890 0.380149 H\n0.763494 0.891110 0.880149 H\n0.127704 0.199361 0.088266 C\n0.872296 0.800639 0.588266 C\n0.699361 0.372296 0.338266 C\n0.300639 0.627704 0.838266 C\n0.800639 0.872296 0.411734 C\n0.199361 0.127704 0.911734 C\n0.372296 0.699361 0.661734 C\n0.627704 0.300639 0.161734 C\n0.993632 0.261167 0.190071 C\n0.006368 0.738833 0.690071 C\n0.761167 0.506368 0.440071 C\n0.238833 0.493632 0.940071 C\n0.738833 0.006368 0.309929 C\n0.261167 0.993632 0.809929 C\n0.506368 0.761167 0.559929 C\n0.493632 0.238833 0.059929 C\n0.115867 0.077842 0.202291 C\n0.884133 0.922158 0.702291 C\n0.577842 0.384133 0.452291 C\n0.422158 0.615867 0.952291 C\n0.922158 0.884133 0.297709 C\n0.077842 0.115867 0.797709 C\n0.384133 0.577842 0.547709 C\n0.615867 0.422158 0.047709 C\n0.228690 0.380695 0.409606 C\n0.771310 0.619305 0.909606 C\n0.880695 0.271310 0.659606 C\n0.119305 0.728690 0.159606 C\n0.619305 0.771310 0.090394 C\n0.380695 0.228690 0.590394 C\n0.271310 0.880695 0.340394 C\n0.728690 0.119305 0.840394 C\n0.086244 0.482456 0.327951 C\n0.913756 0.517544 0.827951 C\n0.982456 0.413756 0.577951 C\n0.017544 0.586244 0.077951 C\n0.517544 0.913756 0.172049 C\n0.482456 0.086244 0.672049 C\n0.413756 0.982456 0.422049 C\n0.586244 0.017544 0.922049 C\n0.295714 0.555221 0.335104 C\n0.704286 0.444779 0.835104 C\n0.055221 0.204286 0.585104 C\n0.944779 0.795714 0.085104 C\n0.444779 0.704286 0.164896 C\n0.555221 0.295714 0.664896 C\n0.204286 0.055221 0.414896 C\n0.795714 0.944779 0.914896 C\n0.343736 0.188738 0.286301 Cl\n0.656264 0.811262 0.786301 Cl\n0.688738 0.156264 0.536301 Cl\n0.311262 0.843736 0.036301 Cl\n0.811262 0.656264 0.213699 Cl\n0.188738 0.343736 0.713699 Cl\n0.156264 0.688738 0.463699 Cl\n0.843736 0.311262 0.963699 Cl\n0.245785 0.459503 0.161431 Cl\n0.754215 0.540497 0.661431 Cl\n0.959503 0.254215 0.411431 Cl\n0.040497 0.745785 0.911431 Cl\n0.540497 0.754215 0.338569 Cl\n0.459503 0.245785 0.838569 Cl\n0.254215 0.959503 0.588569 Cl\n0.745785 0.040497 0.088569 Cl\n",
"nsites": 232,
"nelements": 5,
"elements": [
"Mo",
"P",
"H",
"C",
"Cl"
],
"chemical_system": "C-Cl-H-Mo-P",
"density": 1.1720085757500573,
"density_atomic": 0.0641635124437112,
"volume": 3615.7621545972397,
"volume_molar": 9.385615797269594,
"formula_full": "Mo8 P16 H144 C48 Cl16",
"formula_reduced": "MoP2H18(C3Cl)2",
"formula_anonymous": "AB2C2D6E18",
"energy": -1191.2850730500002,
"energy_per_atom": -5.134849452801725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1181.46107305,
"band_gap": 1.2965,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 32.0000039,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.185000Z",
"spacegroup": 96
},
{
"id": "mp-1204337",
"created_at": "2022-09-04T14:45:20.166172Z",
"structure_string": "Ca8 H96 Cl16 O112\n1.0\n11.155755 0.000000 0.000000\n0.000000 8.085034 0.000000\n0.000000 0.000000 27.262133\nCa H Cl O\n8 96 16 112\ndirect\n0.378006 0.970920 0.792288 Ca\n0.621994 0.029080 0.292288 Ca\n0.121994 0.970920 0.292288 Ca\n0.878006 0.029080 0.792288 Ca\n0.378092 0.522596 0.574972 Ca\n0.621908 0.477404 0.074972 Ca\n0.121908 0.522596 0.074972 Ca\n0.878092 0.477404 0.574972 Ca\n0.221904 0.681508 0.768720 H\n0.778096 0.318492 0.268720 H\n0.278096 0.681508 0.268720 H\n0.721904 0.318492 0.768720 H\n0.140702 0.782435 0.806449 H\n0.859298 0.217565 0.306449 H\n0.359298 0.782435 0.306449 H\n0.640702 0.217565 0.806449 H\n0.166805 0.203939 0.800866 H\n0.833195 0.796061 0.300866 H\n0.333195 0.203939 0.300866 H\n0.666805 0.796061 0.800866 H\n0.260484 0.293509 0.765659 H\n0.739516 0.706491 0.265659 H\n0.239516 0.293509 0.265659 H\n0.760484 0.706491 0.765659 H\n0.485378 0.424324 0.473084 H\n0.514622 0.575676 0.973084 H\n0.014622 0.424324 0.973084 H\n0.985378 0.575676 0.473084 H\n0.477009 0.617172 0.471642 H\n0.522991 0.382828 0.971642 H\n0.022991 0.617172 0.971642 H\n0.977009 0.382828 0.471642 H\n0.606203 0.732936 0.560460 H\n0.393797 0.267064 0.060460 H\n0.893797 0.732936 0.060460 H\n0.106203 0.267064 0.560460 H\n0.520416 0.825676 0.598341 H\n0.479584 0.174324 0.098341 H\n0.979584 0.825676 0.098341 H\n0.020416 0.174324 0.598341 H\n0.263565 0.435695 0.669452 H\n0.736435 0.564305 0.169452 H\n0.236435 0.435695 0.169452 H\n0.763565 0.564305 0.669452 H\n0.174883 0.361133 0.629865 H\n0.825117 0.638867 0.129865 H\n0.325117 0.361133 0.129865 H\n0.674883 0.638867 0.629865 H\n0.485849 0.061117 0.696780 H\n0.514151 0.938883 0.196780 H\n0.014151 0.061117 0.196780 H\n0.985849 0.938883 0.696780 H\n0.581073 0.122588 0.735599 H\n0.418927 0.877412 0.235599 H\n0.918927 0.122588 0.235599 H\n0.081073 0.877412 0.735599 H\n0.517506 0.172280 0.873386 H\n0.482494 0.827720 0.373386 H\n0.982494 0.172280 0.373386 H\n0.017506 0.827720 0.873386 H\n0.462054 0.296004 0.835879 H\n0.537946 0.703996 0.335879 H\n0.037946 0.296004 0.335879 H\n0.962054 0.703996 0.835879 H\n0.285397 0.080521 0.895047 H\n0.714603 0.919479 0.395047 H\n0.214603 0.080521 0.395047 H\n0.785397 0.919479 0.895047 H\n0.287137 0.887118 0.898065 H\n0.712863 0.112882 0.398065 H\n0.212863 0.887118 0.398065 H\n0.787137 0.112882 0.898065 H\n0.535687 0.818669 0.872611 H\n0.464313 0.181331 0.372611 H\n0.964313 0.818669 0.372611 H\n0.035687 0.181331 0.872611 H\n0.507011 0.678402 0.835041 H\n0.492989 0.321598 0.335041 H\n0.992989 0.678402 0.335041 H\n0.007011 0.321598 0.835041 H\n0.218369 0.668908 0.495161 H\n0.781631 0.331092 0.995161 H\n0.281631 0.668908 0.995161 H\n0.718369 0.331092 0.495161 H\n0.259583 0.813659 0.528712 H\n0.740417 0.186341 0.028712 H\n0.240417 0.813659 0.028712 H\n0.759583 0.186341 0.528712 H\n0.236157 0.330740 0.493536 H\n0.763843 0.669260 0.993536 H\n0.263843 0.330740 0.993536 H\n0.736157 0.669260 0.493536 H\n0.294705 0.203868 0.528932 H\n0.705295 0.796132 0.028932 H\n0.205295 0.203868 0.028932 H\n0.794705 0.796132 0.528932 H\n0.585863 0.280194 0.568093 H\n0.414137 0.719806 0.068093 H\n0.914137 0.280194 0.068093 H\n0.085863 0.719806 0.568093 H\n0.484113 0.190411 0.599067 H\n0.515887 0.809589 0.099067 H\n0.015887 0.190411 0.099067 H\n0.984113 0.809589 0.599067 H\n0.278737 0.497986 0.897385 Cl\n0.721263 0.502014 0.397385 Cl\n0.221263 0.497986 0.397385 Cl\n0.778737 0.502014 0.897385 Cl\n0.300584 0.932560 0.638135 Cl\n0.699416 0.067440 0.138135 Cl\n0.199416 0.932560 0.138135 Cl\n0.800584 0.067440 0.638135 Cl\n0.449086 0.564106 0.729792 Cl\n0.550914 0.435894 0.229792 Cl\n0.050914 0.564106 0.229792 Cl\n0.949086 0.435894 0.729792 Cl\n0.528174 0.000461 0.970620 Cl\n0.471826 0.999539 0.470620 Cl\n0.971826 0.000461 0.470620 Cl\n0.028174 0.999539 0.970620 Cl\n0.208910 0.791077 0.783149 O\n0.791090 0.208923 0.283149 O\n0.291090 0.791077 0.283149 O\n0.708910 0.208923 0.783149 O\n0.243503 0.190859 0.783281 O\n0.756497 0.809141 0.283281 O\n0.256497 0.190859 0.283281 O\n0.743503 0.809141 0.783281 O\n0.475147 0.521760 0.493778 O\n0.524853 0.478240 0.993778 O\n0.024853 0.521760 0.993778 O\n0.975147 0.478240 0.493778 O\n0.540225 0.717164 0.584270 O\n0.459775 0.282836 0.084270 O\n0.959775 0.717164 0.084270 O\n0.040225 0.282836 0.584270 O\n0.258061 0.395585 0.635575 O\n0.741939 0.604415 0.135575 O\n0.241939 0.395585 0.135575 O\n0.758061 0.604415 0.635575 O\n0.495823 0.097319 0.730886 O\n0.504177 0.902681 0.230886 O\n0.004177 0.097319 0.230886 O\n0.995823 0.902681 0.730886 O\n0.501317 0.187436 0.838089 O\n0.498683 0.812564 0.338089 O\n0.998683 0.187436 0.338089 O\n0.001317 0.812564 0.838089 O\n0.289728 0.980237 0.875162 O\n0.710272 0.019763 0.375162 O\n0.210272 0.980237 0.375162 O\n0.789728 0.019763 0.875162 O\n0.426685 0.993155 0.633160 O\n0.573315 0.006845 0.133160 O\n0.073315 0.993155 0.133160 O\n0.926685 0.006845 0.633160 O\n0.227270 0.004853 0.599806 O\n0.772730 0.995147 0.099806 O\n0.272730 0.004853 0.099806 O\n0.727270 0.995147 0.599806 O\n0.323581 0.502694 0.733514 O\n0.676419 0.497306 0.233514 O\n0.176419 0.502694 0.233514 O\n0.823581 0.497306 0.733514 O\n0.520995 0.492352 0.768884 O\n0.479005 0.507648 0.268884 O\n0.979005 0.492352 0.268884 O\n0.020995 0.507648 0.768884 O\n0.358252 0.495103 0.854853 O\n0.641748 0.504897 0.354853 O\n0.141748 0.495103 0.354853 O\n0.858252 0.504897 0.854853 O\n0.523947 0.797224 0.837327 O\n0.476053 0.202776 0.337327 O\n0.976053 0.797224 0.337327 O\n0.023947 0.202776 0.837327 O\n0.256206 0.976635 0.686218 O\n0.743794 0.023365 0.186218 O\n0.243794 0.976635 0.186218 O\n0.756206 0.023365 0.686218 O\n0.610848 0.999787 0.012362 O\n0.389152 0.000213 0.512362 O\n0.889152 0.999787 0.512362 O\n0.110848 0.000213 0.012362 O\n0.297781 0.346146 0.926253 O\n0.702219 0.653854 0.426253 O\n0.202219 0.346146 0.426253 O\n0.797781 0.653854 0.926253 O\n0.310385 0.642225 0.928148 O\n0.689615 0.357775 0.428148 O\n0.189615 0.642225 0.428148 O\n0.810385 0.357775 0.928148 O\n0.552541 0.148875 0.940659 O\n0.447459 0.851125 0.440659 O\n0.947459 0.148875 0.440659 O\n0.052541 0.851125 0.940659 O\n0.550050 0.852038 0.940821 O\n0.449950 0.147962 0.440821 O\n0.949950 0.852038 0.440821 O\n0.050050 0.147962 0.940821 O\n0.497391 0.521539 0.682239 O\n0.502609 0.478461 0.182239 O\n0.002609 0.521539 0.182239 O\n0.997391 0.478461 0.682239 O\n0.302100 0.752297 0.632585 O\n0.697900 0.247703 0.132585 O\n0.197900 0.752297 0.132585 O\n0.802100 0.247703 0.632585 O\n0.447275 0.744418 0.735582 O\n0.552725 0.255582 0.235582 O\n0.052725 0.744418 0.235582 O\n0.947275 0.255582 0.735582 O\n0.235212 0.697037 0.529687 O\n0.764788 0.302963 0.029687 O\n0.264788 0.697037 0.029687 O\n0.735212 0.302963 0.529687 O\n0.405217 0.003251 0.987605 O\n0.594783 0.996749 0.487605 O\n0.094783 0.003251 0.487605 O\n0.905217 0.996749 0.987605 O\n0.154924 0.509953 0.882070 O\n0.845076 0.490047 0.382070 O\n0.345076 0.509953 0.382070 O\n0.654924 0.490047 0.882070 O\n0.253319 0.311344 0.528539 O\n0.746681 0.688656 0.028539 O\n0.246681 0.311344 0.028539 O\n0.753319 0.688656 0.528539 O\n0.506150 0.294292 0.582870 O\n0.493850 0.705708 0.082870 O\n0.993850 0.294292 0.082870 O\n0.006150 0.705708 0.582870 O\n",
"nsites": 232,
"nelements": 4,
"elements": [
"Ca",
"H",
"Cl",
"O"
],
"chemical_system": "Ca-Cl-H-O",
"density": 1.8750662237954776,
"density_atomic": 0.09435117962062617,
"volume": 2458.8987751169816,
"volume_molar": 6.382687301011229,
"formula_full": "Ca8 H96 Cl16 O112",
"formula_reduced": "CaH12(ClO7)2",
"formula_anonymous": "AB2C12D14",
"energy": -1202.76440598,
"energy_per_atom": -5.1843293361206895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1125.82040598,
"band_gap": 5.1326,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0541094,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:04.017000Z",
"spacegroup": 29
},
{
"id": "mp-1201331",
"created_at": "2022-09-04T14:45:58.691149Z",
"structure_string": "Si8 B8 H148 C48 N20\n1.0\n16.768793 0.000000 0.000000\n0.000000 12.465315 0.000000\n-2.888862 0.000000 12.636715\nSi B H C N\n8 8 148 48 20\ndirect\n0.378594 0.476985 0.714026 Si\n0.621406 0.976985 0.785974 Si\n0.621406 0.523015 0.285974 Si\n0.378594 0.023015 0.214026 Si\n0.184642 0.215906 0.663423 Si\n0.815357 0.715906 0.836577 Si\n0.815357 0.784094 0.336577 Si\n0.184642 0.284094 0.163423 Si\n0.209689 0.448749 0.702164 B\n0.790311 0.948749 0.797836 B\n0.790311 0.551251 0.297836 B\n0.209689 0.051251 0.202164 B\n0.265380 0.640404 0.720895 B\n0.734620 0.140404 0.779105 B\n0.734620 0.359596 0.279105 B\n0.265380 0.859596 0.220895 B\n0.251236 0.352542 0.595402 H\n0.748764 0.852542 0.904598 H\n0.748764 0.647458 0.404598 H\n0.251236 0.147458 0.095402 H\n0.112005 0.608258 0.527195 H\n0.887995 0.108258 0.972805 H\n0.887995 0.391742 0.472805 H\n0.112005 0.891742 0.027195 H\n0.172007 0.699498 0.470542 H\n0.827993 0.199498 0.029458 H\n0.827993 0.300502 0.529458 H\n0.172007 0.800502 0.970542 H\n0.214382 0.574172 0.522739 H\n0.785618 0.074172 0.977261 H\n0.785618 0.425828 0.477261 H\n0.214382 0.925828 0.022739 H\n0.169689 0.852435 0.597777 H\n0.830311 0.352435 0.902223 H\n0.830311 0.147565 0.402223 H\n0.169689 0.647565 0.097777 H\n0.093509 0.770054 0.632595 H\n0.906491 0.270054 0.867405 H\n0.906491 0.229946 0.367405 H\n0.093509 0.729946 0.132595 H\n0.177241 0.815011 0.732774 H\n0.822759 0.315011 0.767226 H\n0.822759 0.184989 0.267226 H\n0.177241 0.684989 0.232774 H\n0.104576 0.625045 0.793910 H\n0.895424 0.125045 0.706090 H\n0.895424 0.374955 0.206090 H\n0.104576 0.874955 0.293910 H\n0.103424 0.517267 0.883607 H\n0.896576 0.017267 0.616393 H\n0.896576 0.482733 0.116393 H\n0.103424 0.982733 0.383607 H\n0.198445 0.571046 0.868830 H\n0.801555 0.071046 0.631170 H\n0.801555 0.428954 0.131170 H\n0.198445 0.928954 0.368830 H\n0.249773 0.043162 0.629252 H\n0.750227 0.543162 0.870748 H\n0.750227 0.956838 0.370748 H\n0.249773 0.456838 0.129252 H\n0.267128 0.143467 0.540499 H\n0.732872 0.643467 0.959501 H\n0.732872 0.856533 0.459501 H\n0.267128 0.356533 0.040499 H\n0.326501 0.141396 0.672466 H\n0.673499 0.641396 0.827534 H\n0.673499 0.858604 0.327534 H\n0.326501 0.358604 0.172466 H\n0.301384 0.871001 0.844394 H\n0.698616 0.371001 0.655606 H\n0.698616 0.128999 0.155606 H\n0.301384 0.628999 0.344394 H\n0.397631 0.830558 0.821746 H\n0.602369 0.330558 0.678254 H\n0.602369 0.169442 0.178254 H\n0.397631 0.669442 0.321746 H\n0.312240 0.842551 0.712937 H\n0.687760 0.342551 0.787063 H\n0.687760 0.157449 0.287063 H\n0.312240 0.657449 0.212937 H\n0.078057 0.083771 0.586340 H\n0.921943 0.583771 0.913660 H\n0.921943 0.916229 0.413660 H\n0.078057 0.416229 0.086340 H\n0.029835 0.208558 0.596506 H\n0.970165 0.708558 0.903494 H\n0.970165 0.791442 0.403494 H\n0.029835 0.291442 0.096506 H\n0.082616 0.187138 0.493642 H\n0.917384 0.687138 0.006358 H\n0.917384 0.812862 0.506358 H\n0.082616 0.312862 0.993642 H\n0.447954 0.417452 0.575275 H\n0.552046 0.917452 0.924725 H\n0.552046 0.582548 0.424725 H\n0.447954 0.082548 0.075275 H\n0.369025 0.325168 0.579501 H\n0.630975 0.825168 0.920499 H\n0.630975 0.674832 0.420499 H\n0.369025 0.174832 0.079501 H\n0.345850 0.451708 0.515178 H\n0.654150 0.951708 0.984822 H\n0.654150 0.548292 0.484822 H\n0.345850 0.048292 0.015178 H\n0.034040 0.378771 0.752897 H\n0.965960 0.878771 0.747103 H\n0.965960 0.621229 0.247103 H\n0.034040 0.121229 0.252897 H\n0.013994 0.496236 0.673511 H\n0.986006 0.996236 0.826489 H\n0.986006 0.503764 0.326489 H\n0.013994 0.003764 0.173511 H\n0.060175 0.383195 0.626372 H\n0.939825 0.883195 0.873628 H\n0.939825 0.616805 0.373628 H\n0.060175 0.116805 0.126372 H\n0.466199 0.630836 0.802980 H\n0.533801 0.130836 0.697020 H\n0.533801 0.369164 0.197020 H\n0.466199 0.869164 0.302980 H\n0.512219 0.557566 0.714369 H\n0.487781 0.057566 0.785631 H\n0.487781 0.442434 0.285631 H\n0.512219 0.942434 0.214369 H\n0.434485 0.652299 0.664258 H\n0.565515 0.152299 0.835742 H\n0.565515 0.347701 0.335742 H\n0.434485 0.847701 0.164258 H\n0.477665 0.348079 0.819344 H\n0.522335 0.848079 0.680656 H\n0.522335 0.651921 0.180656 H\n0.477665 0.151921 0.319344 H\n0.422920 0.417202 0.901602 H\n0.577080 0.917202 0.598398 H\n0.577080 0.582798 0.098398 H\n0.422920 0.082798 0.401602 H\n0.376138 0.309239 0.820312 H\n0.623862 0.809239 0.679688 H\n0.623862 0.690761 0.179688 H\n0.376138 0.190761 0.320312 H\n0.412590 0.675232 0.934971 H\n0.587410 0.175232 0.565029 H\n0.587410 0.324768 0.065029 H\n0.412590 0.824768 0.434971 H\n0.319580 0.706640 0.972008 H\n0.680420 0.206640 0.527992 H\n0.680420 0.293360 0.027992 H\n0.319580 0.793360 0.472008 H\n0.332460 0.578357 0.916437 H\n0.667540 0.078357 0.583563 H\n0.667540 0.421643 0.083563 H\n0.332460 0.921643 0.416437 H\n0.133652 0.235337 0.831438 H\n0.866348 0.735337 0.668562 H\n0.866348 0.764663 0.168562 H\n0.133652 0.264663 0.331438 H\n0.169914 0.104312 0.814543 H\n0.830086 0.604312 0.685457 H\n0.830086 0.895688 0.185457 H\n0.169914 0.395688 0.314543 H\n0.240427 0.209749 0.859569 H\n0.759573 0.709749 0.640431 H\n0.759573 0.790251 0.140431 H\n0.240427 0.290251 0.359569 H\n0.174584 0.640483 0.534920 C\n0.825416 0.140483 0.965080 C\n0.825416 0.359517 0.465080 C\n0.174584 0.859517 0.034920 C\n0.159997 0.786537 0.650915 C\n0.840003 0.286537 0.849085 C\n0.840003 0.213463 0.349085 C\n0.159997 0.713463 0.150915 C\n0.136427 0.550425 0.825938 C\n0.863573 0.050425 0.674062 C\n0.863573 0.449575 0.174062 C\n0.136427 0.949575 0.325938 C\n0.264731 0.128597 0.623468 C\n0.735269 0.628597 0.876532 C\n0.735269 0.871403 0.376532 C\n0.264731 0.371403 0.123468 C\n0.330902 0.817417 0.795787 C\n0.669098 0.317417 0.704213 C\n0.669098 0.182583 0.204213 C\n0.330902 0.682583 0.295787 C\n0.084026 0.171106 0.577420 C\n0.915974 0.671106 0.922580 C\n0.915974 0.828894 0.422580 C\n0.084026 0.328894 0.077420 C\n0.384283 0.411032 0.583952 C\n0.615717 0.911032 0.916048 C\n0.615717 0.588968 0.416048 C\n0.384283 0.088968 0.083952 C\n0.058254 0.430109 0.697214 C\n0.941746 0.930109 0.802786 C\n0.941746 0.569891 0.302786 C\n0.058254 0.069891 0.197214 C\n0.453930 0.590942 0.725666 C\n0.546070 0.090942 0.774334 C\n0.546070 0.409058 0.274334 C\n0.453930 0.909058 0.225666 C\n0.417023 0.378704 0.823953 C\n0.582977 0.878704 0.676047 C\n0.582977 0.621296 0.176047 C\n0.417023 0.121296 0.323953 C\n0.345463 0.664214 0.911841 C\n0.654537 0.164214 0.588159 C\n0.654537 0.335786 0.088159 C\n0.345463 0.835786 0.411841 C\n0.181913 0.190203 0.805440 C\n0.818087 0.690203 0.694560 C\n0.818087 0.809797 0.194560 C\n0.181913 0.309797 0.305440 C\n0.279397 0.523396 0.716891 N\n0.720603 0.023396 0.783109 N\n0.720603 0.476604 0.283109 N\n0.279397 0.976604 0.216891 N\n0.205584 0.690474 0.637303 N\n0.794416 0.190474 0.862697 N\n0.794416 0.309526 0.362697 N\n0.205584 0.809526 0.137303 N\n0.138834 0.472551 0.743570 N\n0.861166 0.972551 0.756430 N\n0.861166 0.527449 0.256430 N\n0.138834 0.027449 0.243570 N\n0.211461 0.349003 0.644314 N\n0.788539 0.849003 0.855686 N\n0.788539 0.650997 0.355686 N\n0.211461 0.150997 0.144314 N\n0.311446 0.705077 0.806373 N\n0.688554 0.205077 0.693627 N\n0.688554 0.294923 0.193627 N\n0.311446 0.794923 0.306373 N\n",
"nsites": 232,
"nelements": 5,
"elements": [
"Si",
"B",
"H",
"C",
"N"
],
"chemical_system": "B-C-H-N-Si",
"density": 0.8279304949592635,
"density_atomic": 0.08783118308875906,
"volume": 2641.430888680494,
"volume_molar": 6.856495094588718,
"formula_full": "Si8 B8 H148 C48 N20",
"formula_reduced": "Si2B2H37C12N5",
"formula_anonymous": "A2B2C5D12E37",
"energy": -1275.39193213,
"energy_per_atom": -5.497379017801724,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1268.17193213,
"band_gap": 3.2505,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.086593,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:15.837000Z",
"spacegroup": 14
},
{
"id": "mp-1202080",
"created_at": "2022-09-04T14:44:12.622361Z",
"structure_string": "Ba8 Sn8 H128 O88\n1.0\n10.539021 0.000000 0.000000\n0.000000 8.668599 0.000000\n-0.126499 0.000000 24.036146\nBa Sn H O\n8 8 128 88\ndirect\n0.031631 0.502269 0.283811 Ba\n0.968369 0.002269 0.216189 Ba\n0.968369 0.497731 0.716189 Ba\n0.031631 0.997731 0.783811 Ba\n0.025515 0.752123 0.036014 Ba\n0.974485 0.252123 0.463986 Ba\n0.974485 0.247877 0.963986 Ba\n0.025515 0.747877 0.536014 Ba\n0.998293 0.375068 0.124486 Sn\n0.001707 0.875068 0.375514 Sn\n0.001707 0.624932 0.875514 Sn\n0.998293 0.124932 0.624486 Sn\n0.501562 0.382738 0.119291 Sn\n0.498438 0.882738 0.380709 Sn\n0.498438 0.617262 0.880709 Sn\n0.501562 0.117262 0.619291 Sn\n0.396344 0.642334 0.149311 H\n0.603656 0.142334 0.350689 H\n0.603656 0.357666 0.850689 H\n0.396344 0.857666 0.649311 H\n0.618536 0.535255 0.043863 H\n0.381464 0.035255 0.456137 H\n0.381464 0.464745 0.956137 H\n0.618536 0.964745 0.543863 H\n0.608605 0.123689 0.089788 H\n0.391395 0.623689 0.410212 H\n0.391395 0.876311 0.910212 H\n0.608605 0.376311 0.589788 H\n0.358085 0.337379 0.035850 H\n0.641915 0.837379 0.464150 H\n0.641915 0.662621 0.964150 H\n0.358085 0.162621 0.535850 H\n0.610589 0.385330 0.214170 H\n0.389411 0.885330 0.285830 H\n0.389411 0.614670 0.785830 H\n0.610589 0.114670 0.714170 H\n0.385225 0.221523 0.192576 H\n0.614775 0.721523 0.307424 H\n0.614775 0.778477 0.807424 H\n0.385225 0.278477 0.692576 H\n0.184282 0.429185 0.056719 H\n0.815718 0.929185 0.443281 H\n0.815718 0.570815 0.943281 H\n0.184282 0.070815 0.556719 H\n0.789267 0.275353 0.076675 H\n0.210733 0.775353 0.423325 H\n0.210733 0.724647 0.923325 H\n0.789267 0.224647 0.576675 H\n0.198137 0.201517 0.142135 H\n0.801863 0.701517 0.357865 H\n0.801863 0.798483 0.857865 H\n0.198137 0.298483 0.642135 H\n0.814500 0.332353 0.192543 H\n0.185500 0.832353 0.307457 H\n0.185500 0.667647 0.807457 H\n0.814500 0.167647 0.692543 H\n0.799888 0.550830 0.104231 H\n0.200112 0.050830 0.395769 H\n0.200112 0.449170 0.895769 H\n0.799888 0.949170 0.604231 H\n0.210668 0.473658 0.168937 H\n0.789332 0.973658 0.331063 H\n0.789332 0.526342 0.831063 H\n0.210668 0.026342 0.668937 H\n0.130145 0.697298 0.162102 H\n0.869855 0.197298 0.337898 H\n0.869855 0.302702 0.837898 H\n0.130145 0.802702 0.662102 H\n0.214435 0.846989 0.149162 H\n0.785565 0.346989 0.350838 H\n0.785565 0.153011 0.850838 H\n0.214435 0.653011 0.649162 H\n0.131130 0.555009 0.408663 H\n0.868870 0.055009 0.091337 H\n0.868870 0.444991 0.591337 H\n0.131130 0.944991 0.908663 H\n0.220242 0.411538 0.393998 H\n0.779758 0.911538 0.106002 H\n0.779758 0.588462 0.606002 H\n0.220242 0.088462 0.893998 H\n0.215248 0.066277 0.026539 H\n0.784752 0.566277 0.473461 H\n0.784752 0.933723 0.973461 H\n0.215248 0.433723 0.526539 H\n0.115238 0.097207 0.073532 H\n0.884762 0.597207 0.426468 H\n0.884762 0.902793 0.926468 H\n0.115238 0.402793 0.573532 H\n0.124393 0.152943 0.322595 H\n0.875607 0.652943 0.177405 H\n0.875607 0.847057 0.677405 H\n0.124393 0.347057 0.822595 H\n0.224929 0.198339 0.277168 H\n0.775071 0.698339 0.222832 H\n0.775071 0.801661 0.722832 H\n0.224929 0.301661 0.777168 H\n0.336395 0.643224 0.293772 H\n0.663605 0.143224 0.206228 H\n0.663605 0.356776 0.706228 H\n0.336395 0.856776 0.793772 H\n0.346911 0.552249 0.237588 H\n0.653089 0.052249 0.262412 H\n0.653089 0.447751 0.762412 H\n0.346911 0.947751 0.737588 H\n0.339069 0.761380 0.998338 H\n0.660931 0.261380 0.501662 H\n0.660931 0.238620 0.001662 H\n0.339069 0.738620 0.498338 H\n0.327177 0.623924 0.040581 H\n0.672823 0.123924 0.459419 H\n0.672823 0.376076 0.959419 H\n0.327177 0.876076 0.540581 H\n0.349144 0.895848 0.090044 H\n0.650856 0.395848 0.409956 H\n0.650856 0.104152 0.909956 H\n0.349144 0.604152 0.590044 H\n0.373825 0.034045 0.134432 H\n0.626175 0.534045 0.365568 H\n0.626175 0.965955 0.865568 H\n0.373825 0.465955 0.634432 H\n0.537116 0.870782 0.114864 H\n0.462884 0.370782 0.385136 H\n0.462884 0.129218 0.885136 H\n0.537116 0.629218 0.614864 H\n0.621399 0.725673 0.096040 H\n0.378601 0.225673 0.403960 H\n0.378601 0.274327 0.903960 H\n0.621399 0.774327 0.596040 H\n0.616431 0.840479 0.216261 H\n0.383569 0.340479 0.283739 H\n0.383569 0.159521 0.783739 H\n0.616431 0.659521 0.716261 H\n0.548095 0.675588 0.207237 H\n0.451905 0.175588 0.292763 H\n0.451905 0.324412 0.792763 H\n0.548095 0.824412 0.707237 H\n0.382946 0.378700 0.471370 H\n0.617054 0.878700 0.028630 H\n0.617054 0.621300 0.528630 H\n0.382946 0.121300 0.971370 H\n0.451576 0.367266 0.531190 H\n0.548424 0.867266 0.968810 H\n0.548424 0.632734 0.468810 H\n0.451576 0.132734 0.031190 H\n0.432075 0.559632 0.172188 O\n0.567925 0.059632 0.327812 O\n0.567925 0.440368 0.827812 O\n0.432075 0.940368 0.672188 O\n0.630402 0.541208 0.084276 O\n0.369598 0.041208 0.415724 O\n0.369598 0.458792 0.915724 O\n0.630402 0.958792 0.584276 O\n0.580609 0.210735 0.067258 O\n0.419391 0.710735 0.432742 O\n0.419391 0.789265 0.932742 O\n0.580609 0.289265 0.567258 O\n0.372333 0.436137 0.055438 O\n0.627667 0.936137 0.444562 O\n0.627667 0.563863 0.944562 O\n0.372333 0.063863 0.555438 O\n0.635449 0.327896 0.180990 O\n0.364551 0.827896 0.319010 O\n0.364551 0.672104 0.819010 O\n0.635449 0.172104 0.680990 O\n0.372384 0.222105 0.151928 O\n0.627616 0.722105 0.348072 O\n0.627616 0.777895 0.848072 O\n0.372384 0.277895 0.651928 O\n0.091826 0.436453 0.050821 O\n0.908174 0.936453 0.449179 O\n0.908174 0.563547 0.949179 O\n0.091826 0.063547 0.550821 O\n0.877222 0.239521 0.074387 O\n0.122778 0.739521 0.425613 O\n0.122778 0.760479 0.925613 O\n0.877222 0.260479 0.574387 O\n0.107465 0.175999 0.135444 O\n0.892535 0.675999 0.364556 O\n0.892535 0.824001 0.864556 O\n0.107465 0.324001 0.635444 O\n0.906598 0.316905 0.198505 O\n0.093402 0.816905 0.301495 O\n0.093402 0.683095 0.801495 O\n0.906598 0.183095 0.698505 O\n0.889282 0.574772 0.114356 O\n0.110718 0.074772 0.385644 O\n0.110718 0.425228 0.885644 O\n0.889282 0.925228 0.614356 O\n0.123442 0.510065 0.173489 O\n0.876558 0.010065 0.326511 O\n0.876558 0.489935 0.826511 O\n0.123442 0.989935 0.673489 O\n0.126031 0.810076 0.151881 O\n0.873969 0.310076 0.348119 O\n0.873969 0.189924 0.848119 O\n0.126031 0.689924 0.651881 O\n0.130582 0.444919 0.394910 O\n0.869418 0.944919 0.105090 O\n0.869418 0.555081 0.605090 O\n0.130582 0.055081 0.894910 O\n0.123766 0.052030 0.034813 O\n0.876234 0.552030 0.465187 O\n0.876234 0.947970 0.965187 O\n0.123766 0.447970 0.534813 O\n0.132077 0.195614 0.283539 O\n0.867923 0.695614 0.216461 O\n0.867923 0.804386 0.716461 O\n0.132077 0.304386 0.783539 O\n0.311288 0.543564 0.275666 O\n0.688712 0.043564 0.224334 O\n0.688712 0.456436 0.724334 O\n0.311288 0.956436 0.775666 O\n0.299091 0.732537 0.034224 O\n0.700909 0.232537 0.465776 O\n0.700909 0.267463 0.965776 O\n0.299091 0.767463 0.534224 O\n0.375114 0.918098 0.128798 O\n0.624886 0.418098 0.371202 O\n0.624886 0.081902 0.871202 O\n0.375114 0.581902 0.628798 O\n0.620338 0.842885 0.098469 O\n0.379662 0.342885 0.401531 O\n0.379662 0.157115 0.901531 O\n0.620338 0.657115 0.598469 O\n0.610137 0.733869 0.230745 O\n0.389863 0.233869 0.269255 O\n0.389863 0.266131 0.769255 O\n0.610137 0.766131 0.730745 O\n0.368038 0.382871 0.512353 O\n0.631962 0.882871 0.987647 O\n0.631962 0.617129 0.487647 O\n0.368038 0.117129 0.012353 O\n",
"nsites": 232,
"nelements": 4,
"elements": [
"Ba",
"Sn",
"H",
"O"
],
"chemical_system": "Ba-H-O-Sn",
"density": 2.7111633093706193,
"density_atomic": 0.1056510866499432,
"volume": 2195.9073716742005,
"volume_molar": 5.700027279372272,
"formula_full": "Ba8 Sn8 H128 O88",
"formula_reduced": "BaSnH16O11",
"formula_anonymous": "ABC11D16",
"energy": -1266.72130922,
"energy_per_atom": -5.460005643189655,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1206.26530922,
"band_gap": 3.6936,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0788836,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.978000Z",
"spacegroup": 14
}
]
}