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-1202100",
"created_at": "2022-09-04T14:44:40.960869Z",
"structure_string": "Al24 P24 H56 C8 N8 O104\n1.0\n10.411619 -0.000000 0.000000\n0.000000 14.101279 0.000000\n0.000000 0.000000 17.239736\nAl P H C N O\n24 24 56 8 8 104\ndirect\n0.830549 0.022370 0.197769 Al\n0.330549 0.977630 0.302231 Al\n0.169451 0.477630 0.697769 Al\n0.669451 0.522370 0.802231 Al\n0.169451 0.977630 0.802231 Al\n0.669451 0.022370 0.697769 Al\n0.830549 0.522370 0.302231 Al\n0.330549 0.477630 0.197769 Al\n0.874160 0.937043 0.393144 Al\n0.374160 0.062957 0.106856 Al\n0.125840 0.562957 0.893144 Al\n0.625840 0.437043 0.606856 Al\n0.125840 0.062957 0.606856 Al\n0.625840 0.937043 0.893144 Al\n0.874160 0.437043 0.106856 Al\n0.374160 0.562957 0.393144 Al\n0.621512 0.257780 0.307365 Al\n0.121512 0.742220 0.192635 Al\n0.378488 0.242220 0.807365 Al\n0.878488 0.757780 0.692635 Al\n0.378488 0.742220 0.692635 Al\n0.878488 0.257780 0.807365 Al\n0.621512 0.757780 0.192635 Al\n0.121512 0.242220 0.307365 Al\n0.867233 0.246677 0.203391 P\n0.367233 0.753323 0.296609 P\n0.132767 0.253323 0.703391 P\n0.632767 0.746677 0.796609 P\n0.132767 0.753323 0.796609 P\n0.632767 0.246677 0.703391 P\n0.867233 0.746677 0.296609 P\n0.367233 0.253323 0.203391 P\n0.626905 0.040260 0.337276 P\n0.126905 0.959740 0.162724 P\n0.373095 0.459740 0.837276 P\n0.873095 0.540260 0.662724 P\n0.373095 0.959740 0.662724 P\n0.873095 0.040260 0.837276 P\n0.626905 0.540260 0.162724 P\n0.126905 0.459740 0.337276 P\n0.870795 0.934038 0.580265 P\n0.370795 0.065962 0.919735 P\n0.129205 0.565962 0.080265 P\n0.629205 0.434038 0.419735 P\n0.129205 0.065962 0.419735 P\n0.629205 0.934038 0.080265 P\n0.870795 0.434038 0.919735 P\n0.370795 0.565962 0.580265 P\n0.964694 0.895524 0.942701 H\n0.464694 0.104476 0.557299 H\n0.035306 0.604476 0.442701 H\n0.535306 0.395524 0.057299 H\n0.035306 0.104476 0.057299 H\n0.535306 0.895524 0.442701 H\n0.964694 0.395524 0.557299 H\n0.464694 0.604476 0.942701 H\n0.027923 0.861588 0.028403 H\n0.527923 0.138412 0.471597 H\n0.972077 0.638412 0.528403 H\n0.472077 0.361588 0.971597 H\n0.972077 0.138412 0.971597 H\n0.472077 0.861588 0.528403 H\n0.027923 0.361588 0.471597 H\n0.527923 0.638412 0.028403 H\n0.878915 0.903153 0.024428 H\n0.378915 0.096847 0.475572 H\n0.121085 0.596847 0.524428 H\n0.621085 0.403153 0.975572 H\n0.121085 0.096847 0.975572 H\n0.621085 0.903153 0.524428 H\n0.878915 0.403153 0.475572 H\n0.378915 0.596847 0.024428 H\n0.997579 0.977103 0.283161 H\n0.497579 0.022897 0.216839 H\n0.002421 0.522897 0.783161 H\n0.502421 0.477103 0.716839 H\n0.002421 0.022897 0.716839 H\n0.502421 0.977103 0.783161 H\n0.997579 0.477103 0.216839 H\n0.497579 0.522897 0.283161 H\n0.879802 0.748918 0.922711 H\n0.379802 0.251082 0.577289 H\n0.120198 0.751082 0.422711 H\n0.620198 0.248918 0.077289 H\n0.120198 0.251082 0.077289 H\n0.620198 0.748918 0.422711 H\n0.879802 0.248918 0.577289 H\n0.379802 0.751082 0.922711 H\n0.966714 0.712526 0.007086 H\n0.466714 0.287474 0.492914 H\n0.033286 0.787474 0.507086 H\n0.533286 0.212526 0.992914 H\n0.033286 0.287474 0.992914 H\n0.533286 0.712526 0.507086 H\n0.966714 0.212526 0.492914 H\n0.466714 0.787474 0.007086 H\n0.805017 0.755639 0.015240 H\n0.305017 0.244361 0.484760 H\n0.194983 0.744361 0.515240 H\n0.694983 0.255639 0.984760 H\n0.194983 0.244361 0.984760 H\n0.694983 0.755639 0.515240 H\n0.805017 0.255639 0.484760 H\n0.305017 0.744361 0.015240 H\n0.895994 0.762357 0.984258 C\n0.395994 0.237643 0.515742 C\n0.104006 0.737643 0.484258 C\n0.604006 0.262357 0.015742 C\n0.104006 0.237643 0.015742 C\n0.604006 0.762357 0.484258 C\n0.895994 0.262357 0.515742 C\n0.395994 0.737643 0.984258 C\n0.945646 0.861962 0.995033 N\n0.445646 0.138038 0.504967 N\n0.054354 0.638038 0.495033 N\n0.554354 0.361962 0.004967 N\n0.054354 0.138038 0.004967 N\n0.554354 0.861962 0.495033 N\n0.945646 0.361962 0.504967 N\n0.445646 0.638038 0.995033 N\n0.829823 0.147022 0.176302 O\n0.329823 0.852978 0.323698 O\n0.170177 0.352978 0.676302 O\n0.670177 0.647022 0.823698 O\n0.170177 0.852978 0.823698 O\n0.670177 0.147022 0.676302 O\n0.829823 0.647022 0.323698 O\n0.329823 0.352978 0.176302 O\n0.617702 0.148508 0.357980 O\n0.117702 0.851492 0.142020 O\n0.382298 0.351492 0.857980 O\n0.882298 0.648508 0.642020 O\n0.382298 0.851492 0.642020 O\n0.882298 0.148508 0.857980 O\n0.617702 0.648508 0.142020 O\n0.117702 0.351492 0.357980 O\n0.903317 0.978537 0.287600 O\n0.403317 0.021463 0.212400 O\n0.096683 0.521463 0.787600 O\n0.596683 0.478537 0.712400 O\n0.096683 0.021463 0.712400 O\n0.596683 0.978537 0.787600 O\n0.903317 0.478537 0.212400 O\n0.403317 0.521463 0.287600 O\n0.859360 0.313763 0.133777 O\n0.359360 0.686237 0.366223 O\n0.140640 0.186237 0.633777 O\n0.640640 0.813763 0.866223 O\n0.140640 0.686237 0.866223 O\n0.640640 0.313763 0.633777 O\n0.859360 0.813763 0.366223 O\n0.359360 0.186237 0.133777 O\n0.721566 0.996975 0.395769 O\n0.221566 0.003025 0.104231 O\n0.278434 0.503025 0.895769 O\n0.778434 0.496975 0.604231 O\n0.278434 0.003025 0.604231 O\n0.778434 0.996975 0.895769 O\n0.721566 0.496975 0.104231 O\n0.221566 0.503025 0.395769 O\n0.668990 0.026528 0.252006 O\n0.168990 0.973472 0.247994 O\n0.331010 0.473472 0.752006 O\n0.831010 0.526528 0.747994 O\n0.331010 0.973472 0.747994 O\n0.831010 0.026528 0.752006 O\n0.668990 0.526528 0.247994 O\n0.168990 0.473472 0.252006 O\n0.968292 0.015155 0.586024 O\n0.468292 0.984845 0.913976 O\n0.031708 0.484845 0.086024 O\n0.531708 0.515155 0.413976 O\n0.031708 0.984845 0.413976 O\n0.531708 0.015155 0.086024 O\n0.968292 0.515155 0.913976 O\n0.468292 0.484845 0.586024 O\n0.920095 0.845949 0.626062 O\n0.420095 0.154051 0.873938 O\n0.079905 0.654051 0.126062 O\n0.579905 0.345949 0.373938 O\n0.079905 0.154051 0.373938 O\n0.579905 0.845949 0.126062 O\n0.920095 0.345949 0.873938 O\n0.420095 0.654051 0.626062 O\n0.849217 0.903093 0.496538 O\n0.349217 0.096907 0.003462 O\n0.150783 0.596907 0.996538 O\n0.650783 0.403093 0.503462 O\n0.150783 0.096907 0.503462 O\n0.650783 0.903093 0.996538 O\n0.849217 0.403093 0.003462 O\n0.349217 0.596907 0.496538 O\n0.738881 0.964220 0.614133 O\n0.238881 0.035780 0.885867 O\n0.261119 0.535780 0.114133 O\n0.761119 0.464220 0.385867 O\n0.261119 0.035780 0.385867 O\n0.761119 0.964220 0.114133 O\n0.738881 0.464220 0.885867 O\n0.238881 0.535780 0.614133 O\n0.775395 0.279629 0.269312 O\n0.275395 0.720371 0.230688 O\n0.224605 0.220371 0.769312 O\n0.724605 0.779629 0.730688 O\n0.224605 0.720371 0.730688 O\n0.724605 0.279629 0.769312 O\n0.775395 0.779629 0.230688 O\n0.275395 0.220371 0.269312 O\n0.495315 0.993739 0.351940 O\n0.995315 0.006261 0.148060 O\n0.504685 0.506261 0.851940 O\n0.004685 0.493739 0.648060 O\n0.504685 0.006261 0.648060 O\n0.004685 0.993739 0.851940 O\n0.495315 0.493739 0.148060 O\n0.995315 0.506261 0.351940 O\n0.006608 0.246200 0.233994 O\n0.506608 0.753800 0.266006 O\n0.993392 0.253800 0.733994 O\n0.493392 0.746200 0.766006 O\n0.993392 0.753800 0.766006 O\n0.493392 0.246200 0.733994 O\n0.006608 0.746200 0.266006 O\n0.506608 0.253800 0.233994 O\n",
"nsites": 224,
"nelements": 6,
"elements": [
"Al",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "Al-C-H-N-O-P",
"density": 2.1777482285450476,
"density_atomic": 0.08849946283941905,
"volume": 2531.088809052374,
"volume_molar": 6.804720126863464,
"formula_full": "Al24 P24 H56 C8 N8 O104",
"formula_reduced": "Al3P3H7CNO13",
"formula_anonymous": "ABC3D3E7F13",
"energy": -1560.51496105,
"energy_per_atom": -6.966584647544643,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1486.17896105,
"band_gap": 5.2306,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003374,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:01.408000Z",
"spacegroup": 61
},
{
"id": "mp-16552",
"created_at": "2022-09-04T14:47:57.644721Z",
"structure_string": "Mn16 Ag16 P48 O144\n1.0\n14.811416 0.000000 0.000000\n0.000000 14.771869 0.000000\n0.000000 0.000000 14.786283\nMn Ag P O\n16 16 48 144\ndirect\n0.115744 0.865770 0.376549 Mn\n0.384256 0.134230 0.876549 Mn\n0.615744 0.634230 0.623451 Mn\n0.884256 0.365770 0.123451 Mn\n0.625926 0.123487 0.374909 Mn\n0.874074 0.876513 0.874909 Mn\n0.125926 0.376513 0.625091 Mn\n0.374074 0.623487 0.125091 Mn\n0.622191 0.873415 0.124613 Mn\n0.877809 0.126585 0.624613 Mn\n0.122191 0.626585 0.875387 Mn\n0.377809 0.373415 0.375387 Mn\n0.866926 0.614888 0.372646 Mn\n0.633074 0.385112 0.872646 Mn\n0.366926 0.885112 0.627354 Mn\n0.133074 0.114888 0.127354 Mn\n0.000887 0.508946 0.506822 Ag\n0.499113 0.491054 0.006822 Ag\n0.500887 0.991054 0.493178 Ag\n0.999113 0.008946 0.993178 Ag\n0.501863 0.494241 0.503088 Ag\n0.998137 0.505759 0.003088 Ag\n0.001863 0.005759 0.496912 Ag\n0.498137 0.994241 0.996912 Ag\n0.254441 0.755493 0.250877 Ag\n0.245559 0.244507 0.750877 Ag\n0.754441 0.744507 0.749123 Ag\n0.745559 0.255493 0.249123 Ag\n0.757721 0.755841 0.247959 Ag\n0.742279 0.244159 0.747959 Ag\n0.257721 0.744159 0.752041 Ag\n0.242279 0.255841 0.252041 Ag\n0.472358 0.024753 0.233270 P\n0.027642 0.975247 0.733270 P\n0.972358 0.475247 0.766730 P\n0.527642 0.524753 0.266730 P\n0.275205 0.003770 0.277679 P\n0.224795 0.996230 0.777679 P\n0.775205 0.496230 0.722321 P\n0.724795 0.503770 0.222321 P\n0.255995 0.024280 0.476103 P\n0.244005 0.975720 0.976103 P\n0.755995 0.475720 0.523897 P\n0.744005 0.524280 0.023897 P\n0.273391 0.223664 0.515049 P\n0.226609 0.776336 0.015049 P\n0.773391 0.276336 0.484951 P\n0.726609 0.723664 0.984951 P\n0.472326 0.234329 0.524431 P\n0.027674 0.765671 0.024431 P\n0.972326 0.265671 0.475569 P\n0.527674 0.734329 0.975569 P\n0.496592 0.276600 0.721898 P\n0.003408 0.723400 0.221898 P\n0.996592 0.223400 0.278102 P\n0.503408 0.776600 0.778102 P\n0.475296 0.475344 0.736952 P\n0.024704 0.524656 0.236952 P\n0.975296 0.024656 0.263048 P\n0.524704 0.975344 0.763048 P\n0.276303 0.493360 0.777515 P\n0.223697 0.506640 0.277515 P\n0.776303 0.006640 0.222485 P\n0.723697 0.993360 0.722485 P\n0.262593 0.475333 0.976347 P\n0.237407 0.524667 0.476347 P\n0.762593 0.024667 0.023653 P\n0.737407 0.975333 0.523653 P\n0.227407 0.275480 0.991464 P\n0.272593 0.724520 0.491464 P\n0.727407 0.224520 0.008536 P\n0.772593 0.775480 0.508536 P\n0.030091 0.253355 0.972457 P\n0.469909 0.746645 0.472457 P\n0.530091 0.246645 0.027543 P\n0.969909 0.753355 0.527543 P\n0.984364 0.275855 0.775530 P\n0.515636 0.724145 0.275530 P\n0.484364 0.224145 0.224470 P\n0.015636 0.775855 0.724470 P\n0.520545 0.974757 0.158865 O\n0.979455 0.025243 0.658865 O\n0.020545 0.525243 0.841135 O\n0.479455 0.474757 0.341135 O\n0.374040 0.978507 0.239423 O\n0.125960 0.021493 0.739423 O\n0.874040 0.521493 0.760577 O\n0.625960 0.478507 0.260577 O\n0.447015 0.124902 0.196711 O\n0.052985 0.875098 0.696711 O\n0.947015 0.375098 0.803289 O\n0.552985 0.624902 0.303289 O\n0.516700 0.030737 0.324445 O\n0.983300 0.969263 0.824445 O\n0.016700 0.469263 0.675555 O\n0.483300 0.530737 0.175555 O\n0.300548 0.040631 0.377460 O\n0.199452 0.959369 0.877460 O\n0.800548 0.459369 0.622540 O\n0.699452 0.540631 0.122540 O\n0.223950 0.916109 0.283156 O\n0.276050 0.083891 0.783156 O\n0.723950 0.583891 0.716844 O\n0.776050 0.416109 0.216844 O\n0.235835 0.081610 0.225668 O\n0.264165 0.918390 0.725668 O\n0.735835 0.418390 0.774332 O\n0.764165 0.581610 0.274332 O\n0.227339 0.125299 0.505428 O\n0.272661 0.874701 0.005428 O\n0.727339 0.374701 0.494572 O\n0.772661 0.625299 0.994572 O\n0.169964 0.970962 0.469340 O\n0.330036 0.029038 0.969340 O\n0.669964 0.529038 0.530660 O\n0.830036 0.470962 0.030660 O\n0.331126 0.991325 0.535670 O\n0.168874 0.008675 0.035670 O\n0.831126 0.508675 0.464330 O\n0.668874 0.491325 0.964330 O\n0.222180 0.270940 0.589263 O\n0.277820 0.729060 0.089263 O\n0.722180 0.229060 0.410737 O\n0.777820 0.770940 0.910737 O\n0.280487 0.268247 0.424171 O\n0.219513 0.731753 0.924171 O\n0.780487 0.231753 0.575829 O\n0.719513 0.768247 0.075829 O\n0.372906 0.198725 0.553552 O\n0.127094 0.801275 0.053552 O\n0.872906 0.301275 0.446448 O\n0.627094 0.698725 0.946448 O\n0.521233 0.242595 0.621351 O\n0.978767 0.757405 0.121351 O\n0.021233 0.257405 0.378649 O\n0.478767 0.742595 0.878649 O\n0.520004 0.160782 0.473506 O\n0.979996 0.839218 0.973506 O\n0.020004 0.339218 0.526494 O\n0.479996 0.660782 0.026494 O\n0.465783 0.326602 0.481634 O\n0.034217 0.673398 0.981634 O\n0.965783 0.173398 0.518366 O\n0.534217 0.826602 0.018366 O\n0.450704 0.374234 0.702043 O\n0.049296 0.625766 0.202043 O\n0.950704 0.125766 0.297957 O\n0.549296 0.874234 0.797957 O\n0.585471 0.287384 0.769896 O\n0.914529 0.712616 0.269896 O\n0.085471 0.212616 0.230104 O\n0.414529 0.787384 0.730104 O\n0.425388 0.217582 0.763352 O\n0.074612 0.782418 0.263352 O\n0.925388 0.282418 0.236648 O\n0.574612 0.717582 0.736648 O\n0.520178 0.471383 0.827798 O\n0.979822 0.528617 0.327798 O\n0.020178 0.028617 0.172202 O\n0.479822 0.971383 0.672202 O\n0.521908 0.525098 0.661295 O\n0.978092 0.474902 0.161295 O\n0.021908 0.974902 0.338705 O\n0.478092 0.025098 0.838705 O\n0.376417 0.519522 0.744047 O\n0.123583 0.480478 0.244047 O\n0.876417 0.980478 0.255953 O\n0.623583 0.019522 0.755953 O\n0.228808 0.582856 0.787061 O\n0.271192 0.417144 0.287061 O\n0.728808 0.917144 0.212939 O\n0.771192 0.082856 0.712939 O\n0.234684 0.421130 0.719692 O\n0.265316 0.578870 0.219693 O\n0.734684 0.078870 0.280307 O\n0.765316 0.921130 0.780308 O\n0.296440 0.448695 0.875541 O\n0.203560 0.551305 0.375541 O\n0.796440 0.051305 0.124459 O\n0.703560 0.948695 0.624459 O\n0.338299 0.522446 0.025215 O\n0.161701 0.477554 0.525215 O\n0.838299 0.977554 0.974785 O\n0.661701 0.022446 0.474785 O\n0.172046 0.520675 0.972242 O\n0.327954 0.479325 0.472242 O\n0.672046 0.979325 0.027758 O\n0.827954 0.020675 0.527758 O\n0.255727 0.376385 0.021540 O\n0.244273 0.623615 0.521540 O\n0.755727 0.123615 0.978460 O\n0.744273 0.876385 0.478460 O\n0.128706 0.293278 0.947132 O\n0.371294 0.706722 0.447132 O\n0.628706 0.206722 0.052868 O\n0.871294 0.793278 0.552868 O\n0.220860 0.222621 0.077836 O\n0.279140 0.777379 0.577836 O\n0.720860 0.277379 0.922164 O\n0.779140 0.722621 0.422164 O\n0.286632 0.241010 0.916212 O\n0.213368 0.758990 0.416212 O\n0.786632 0.258990 0.083788 O\n0.713368 0.741010 0.583788 O\n0.038547 0.164817 0.022004 O\n0.461453 0.835183 0.522004 O\n0.538547 0.335183 0.977996 O\n0.961453 0.664817 0.477996 O\n0.976113 0.327953 0.015117 O\n0.523887 0.672047 0.515117 O\n0.476113 0.172047 0.984883 O\n0.023887 0.827953 0.484883 O\n0.992237 0.228276 0.873384 O\n0.507763 0.771724 0.373384 O\n0.492237 0.271724 0.126616 O\n0.007763 0.728276 0.626616 O\n0.075481 0.283041 0.731372 O\n0.424519 0.716959 0.231372 O\n0.575481 0.216959 0.268628 O\n0.924519 0.783041 0.768628 O\n0.909989 0.226454 0.727030 O\n0.590011 0.773546 0.227030 O\n0.409989 0.273546 0.272970 O\n0.090011 0.726454 0.772970 O\n",
"nsites": 224,
"nelements": 4,
"elements": [
"Mn",
"Ag",
"P",
"O"
],
"chemical_system": "Ag-Mn-O-P",
"density": 3.282738077002788,
"density_atomic": 0.069239986861413,
"volume": 3235.1248195402786,
"volume_molar": 8.697489749750517,
"formula_full": "Mn16 Ag16 P48 O144",
"formula_reduced": "MnAg(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -1696.717905,
"energy_per_atom": -7.574633504464286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1571.101905,
"band_gap": 2.9998000000000005,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 80.0001035,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:16.399000Z",
"spacegroup": 19
},
{
"id": "mp-1198287",
"created_at": "2022-09-04T14:43:14.995889Z",
"structure_string": "Na16 Zn16 P48 O144\n1.0\n14.460154 0.000000 0.000000\n0.000000 14.460154 0.000000\n0.000000 0.000000 14.460154\nNa Zn P O\n16 16 48 144\ndirect\n0.000000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.248541 0.751459 0.251459 Na\n0.751459 0.251459 0.248541 Na\n0.251459 0.248541 0.751459 Na\n0.748541 0.748541 0.748541 Na\n0.751459 0.248541 0.748541 Na\n0.248541 0.748541 0.751459 Na\n0.748541 0.751459 0.248541 Na\n0.251459 0.251459 0.251459 Na\n0.368882 0.631118 0.131118 Zn\n0.631118 0.131118 0.368882 Zn\n0.131118 0.368882 0.631118 Zn\n0.868882 0.868882 0.868882 Zn\n0.631118 0.368882 0.868882 Zn\n0.368882 0.868882 0.631118 Zn\n0.868882 0.631118 0.368882 Zn\n0.131118 0.131118 0.131118 Zn\n0.121802 0.878198 0.378198 Zn\n0.878198 0.378198 0.121802 Zn\n0.378198 0.121802 0.878198 Zn\n0.621802 0.621802 0.621802 Zn\n0.878198 0.121802 0.621802 Zn\n0.121802 0.621802 0.878198 Zn\n0.621802 0.878198 0.121802 Zn\n0.378198 0.378198 0.378198 Zn\n0.021597 0.525838 0.242222 P\n0.978403 0.025838 0.257778 P\n0.478403 0.474162 0.742222 P\n0.521597 0.974162 0.757778 P\n0.242222 0.021597 0.525838 P\n0.257778 0.978403 0.025838 P\n0.742222 0.478403 0.474162 P\n0.757778 0.521597 0.974162 P\n0.525838 0.242222 0.021597 P\n0.025838 0.257778 0.978403 P\n0.474162 0.742222 0.478403 P\n0.974162 0.757778 0.521597 P\n0.978403 0.474162 0.757778 P\n0.021597 0.974162 0.742222 P\n0.521597 0.525838 0.257778 P\n0.478403 0.025838 0.242222 P\n0.757778 0.978403 0.474162 P\n0.742222 0.021597 0.974162 P\n0.257778 0.521597 0.525838 P\n0.242222 0.478403 0.025838 P\n0.474162 0.757778 0.978403 P\n0.974162 0.742222 0.021597 P\n0.525838 0.257778 0.521597 P\n0.025838 0.242222 0.478403 P\n0.011939 0.729733 0.224600 P\n0.988061 0.229733 0.275400 P\n0.488061 0.270267 0.724600 P\n0.511939 0.770267 0.775400 P\n0.224600 0.011939 0.729733 P\n0.275400 0.988061 0.229733 P\n0.724600 0.488061 0.270267 P\n0.775400 0.511939 0.770267 P\n0.729733 0.224600 0.011939 P\n0.229733 0.275400 0.988061 P\n0.270267 0.724600 0.488061 P\n0.770267 0.775400 0.511939 P\n0.988061 0.270267 0.775400 P\n0.011939 0.770267 0.724600 P\n0.511939 0.729733 0.275400 P\n0.488061 0.229733 0.224600 P\n0.775400 0.988061 0.270267 P\n0.724600 0.011939 0.770267 P\n0.275400 0.511939 0.729733 P\n0.224600 0.488061 0.229733 P\n0.270267 0.775400 0.988061 P\n0.770267 0.724600 0.011939 P\n0.729733 0.275400 0.511939 P\n0.229733 0.224600 0.488061 P\n0.378404 0.986502 0.272625 O\n0.621596 0.486502 0.227375 O\n0.121596 0.013498 0.772625 O\n0.878404 0.513498 0.727375 O\n0.272625 0.378404 0.986502 O\n0.227375 0.621596 0.486502 O\n0.772625 0.121596 0.013498 O\n0.727375 0.878404 0.513498 O\n0.986502 0.272625 0.378404 O\n0.486502 0.227375 0.621596 O\n0.013498 0.772625 0.121596 O\n0.513498 0.727375 0.878404 O\n0.621596 0.013498 0.727375 O\n0.378404 0.513498 0.772625 O\n0.878404 0.986502 0.227375 O\n0.121596 0.486502 0.272625 O\n0.727375 0.621596 0.013498 O\n0.772625 0.378404 0.513498 O\n0.227375 0.878404 0.986502 O\n0.272625 0.121596 0.486502 O\n0.013498 0.727375 0.621596 O\n0.513498 0.772625 0.378404 O\n0.986502 0.227375 0.878404 O\n0.486502 0.272625 0.121596 O\n0.467169 0.532251 0.169479 O\n0.532831 0.032251 0.330521 O\n0.032831 0.467749 0.669479 O\n0.967169 0.967749 0.830521 O\n0.169479 0.467169 0.532251 O\n0.330521 0.532831 0.032251 O\n0.669479 0.032831 0.467749 O\n0.830521 0.967169 0.967749 O\n0.532251 0.169479 0.467169 O\n0.032251 0.330521 0.532831 O\n0.467749 0.669479 0.032831 O\n0.967749 0.830521 0.967169 O\n0.532831 0.467749 0.830521 O\n0.467169 0.967749 0.669479 O\n0.967169 0.532251 0.330521 O\n0.032831 0.032251 0.169479 O\n0.830521 0.532831 0.467749 O\n0.669479 0.467169 0.967749 O\n0.330521 0.967169 0.532251 O\n0.169479 0.032831 0.032251 O\n0.467749 0.830521 0.532831 O\n0.967749 0.669479 0.467169 O\n0.532251 0.330521 0.967169 O\n0.032251 0.169479 0.032831 O\n0.016579 0.972579 0.337974 O\n0.983421 0.472579 0.162026 O\n0.483421 0.027421 0.837974 O\n0.516579 0.527421 0.662026 O\n0.337974 0.016579 0.972579 O\n0.162026 0.983421 0.472579 O\n0.837974 0.483421 0.027421 O\n0.662026 0.516579 0.527421 O\n0.972579 0.337974 0.016579 O\n0.472579 0.162026 0.983421 O\n0.027421 0.837974 0.483421 O\n0.527421 0.662026 0.516579 O\n0.983421 0.027421 0.662026 O\n0.016579 0.527421 0.837974 O\n0.516579 0.972579 0.162026 O\n0.483421 0.472579 0.337974 O\n0.662026 0.983421 0.027421 O\n0.837974 0.016579 0.527421 O\n0.162026 0.516579 0.972579 O\n0.337974 0.483421 0.472579 O\n0.027421 0.662026 0.983421 O\n0.527421 0.837974 0.016579 O\n0.972579 0.162026 0.516579 O\n0.472579 0.337974 0.483421 O\n0.414618 0.724699 0.238042 O\n0.585382 0.224699 0.261958 O\n0.085382 0.275301 0.738042 O\n0.914618 0.775301 0.761958 O\n0.238042 0.414618 0.724699 O\n0.261958 0.585382 0.224699 O\n0.738042 0.085382 0.275301 O\n0.761958 0.914618 0.775301 O\n0.724699 0.238042 0.414618 O\n0.224699 0.261958 0.585382 O\n0.275301 0.738042 0.085382 O\n0.775301 0.761958 0.914618 O\n0.585382 0.275301 0.761958 O\n0.414618 0.775301 0.738042 O\n0.914618 0.724699 0.261958 O\n0.085382 0.224699 0.238042 O\n0.761958 0.585382 0.275301 O\n0.738042 0.414618 0.775301 O\n0.261958 0.914618 0.724699 O\n0.238042 0.085382 0.224699 O\n0.275301 0.761958 0.585382 O\n0.775301 0.738042 0.414618 O\n0.724699 0.261958 0.914618 O\n0.224699 0.238042 0.085382 O\n0.085138 0.780563 0.276671 O\n0.914862 0.280563 0.223329 O\n0.414862 0.219437 0.776671 O\n0.585138 0.719437 0.723329 O\n0.276671 0.085138 0.780563 O\n0.223329 0.914862 0.280563 O\n0.776671 0.414862 0.219437 O\n0.723329 0.585138 0.719437 O\n0.780563 0.276671 0.085138 O\n0.280563 0.223329 0.914862 O\n0.219437 0.776671 0.414862 O\n0.719437 0.723329 0.585138 O\n0.914862 0.219437 0.723329 O\n0.085138 0.719437 0.776671 O\n0.585138 0.780563 0.223329 O\n0.414862 0.280563 0.276671 O\n0.723329 0.914862 0.219437 O\n0.776671 0.085138 0.719437 O\n0.223329 0.585138 0.780563 O\n0.276671 0.414862 0.280563 O\n0.219437 0.723329 0.914862 O\n0.719437 0.776671 0.085138 O\n0.780563 0.223329 0.585138 O\n0.280563 0.276671 0.414862 O\n0.049931 0.626647 0.203157 O\n0.950069 0.126647 0.296843 O\n0.450069 0.373353 0.703157 O\n0.549931 0.873353 0.796843 O\n0.203157 0.049931 0.626647 O\n0.296843 0.950069 0.126647 O\n0.703157 0.450069 0.373353 O\n0.796843 0.549931 0.873353 O\n0.626647 0.203157 0.049931 O\n0.126647 0.296843 0.950069 O\n0.373353 0.703157 0.450069 O\n0.873353 0.796843 0.549931 O\n0.950069 0.373353 0.796843 O\n0.049931 0.873353 0.703157 O\n0.549931 0.626647 0.296843 O\n0.450069 0.126647 0.203157 O\n0.796843 0.950069 0.373353 O\n0.703157 0.049931 0.873353 O\n0.296843 0.549931 0.626647 O\n0.203157 0.450069 0.126647 O\n0.373353 0.796843 0.950069 O\n0.873353 0.703157 0.049931 O\n0.626647 0.296843 0.549931 O\n0.126647 0.203157 0.450069 O\n",
"nsites": 224,
"nelements": 4,
"elements": [
"Na",
"Zn",
"P",
"O"
],
"chemical_system": "Na-O-P-Zn",
"density": 2.858603716563257,
"density_atomic": 0.07408482574837984,
"volume": 3023.5611373480033,
"volume_molar": 8.12871016320329,
"formula_full": "Na16 Zn16 P48 O144",
"formula_reduced": "NaZn(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -1584.78158808,
"energy_per_atom": -7.074917803928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1485.85358808,
"band_gap": 4.8261,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0026385,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.956000Z",
"spacegroup": 205
},
{
"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-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-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-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-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-1201141",
"created_at": "2022-09-04T14:46:25.897793Z",
"structure_string": "Be32 N48 O152\n1.0\n13.977594 0.000000 0.000000\n0.000000 13.977594 0.000000\n0.000000 -0.000000 13.977594\nBe N O\n32 48 152\ndirect\n0.300677 0.699323 0.199323 Be\n0.699323 0.199323 0.300677 Be\n0.199323 0.300677 0.699323 Be\n0.800677 0.800677 0.800677 Be\n0.699323 0.300677 0.800677 Be\n0.300677 0.800677 0.699323 Be\n0.800677 0.699323 0.300677 Be\n0.199323 0.199323 0.199323 Be\n0.120844 0.737779 0.253236 Be\n0.879156 0.237779 0.246764 Be\n0.379156 0.262221 0.753236 Be\n0.620844 0.762221 0.746764 Be\n0.253236 0.120844 0.737779 Be\n0.246764 0.879156 0.237779 Be\n0.753236 0.379156 0.262221 Be\n0.746764 0.620844 0.762221 Be\n0.737779 0.253236 0.120844 Be\n0.237779 0.246764 0.879156 Be\n0.262221 0.753236 0.379156 Be\n0.762221 0.746764 0.620844 Be\n0.879156 0.262221 0.746764 Be\n0.120844 0.762221 0.753236 Be\n0.620844 0.737779 0.246764 Be\n0.379156 0.237779 0.253236 Be\n0.746764 0.879156 0.262221 Be\n0.753236 0.120844 0.762221 Be\n0.246764 0.620844 0.737779 Be\n0.253236 0.379156 0.237779 Be\n0.262221 0.746764 0.879156 Be\n0.762221 0.753236 0.120844 Be\n0.737779 0.246764 0.620844 Be\n0.237779 0.253236 0.379156 Be\n0.155582 0.619379 0.113758 N\n0.844418 0.119379 0.386242 N\n0.344418 0.380621 0.613758 N\n0.655582 0.880621 0.886242 N\n0.113758 0.155582 0.619379 N\n0.386242 0.844418 0.119379 N\n0.613758 0.344418 0.380621 N\n0.886242 0.655582 0.880621 N\n0.619379 0.113758 0.155582 N\n0.119379 0.386242 0.844418 N\n0.380621 0.613758 0.344418 N\n0.880621 0.886242 0.655582 N\n0.844418 0.380621 0.886242 N\n0.155582 0.880621 0.613758 N\n0.655582 0.619379 0.386242 N\n0.344418 0.119379 0.113758 N\n0.886242 0.844418 0.380621 N\n0.613758 0.155582 0.880621 N\n0.386242 0.655582 0.619379 N\n0.113758 0.344418 0.119379 N\n0.380621 0.886242 0.844418 N\n0.880621 0.613758 0.155582 N\n0.619379 0.386242 0.655582 N\n0.119379 0.113758 0.344418 N\n0.095092 0.692857 0.430405 N\n0.904908 0.192857 0.069595 N\n0.404908 0.307143 0.930405 N\n0.595092 0.807143 0.569595 N\n0.430405 0.095092 0.692857 N\n0.069595 0.904908 0.192857 N\n0.930405 0.404908 0.307143 N\n0.569595 0.595092 0.807143 N\n0.692857 0.430405 0.095092 N\n0.192857 0.069595 0.904908 N\n0.307143 0.930405 0.404908 N\n0.807143 0.569595 0.595092 N\n0.904908 0.307143 0.569595 N\n0.095092 0.807143 0.930405 N\n0.595092 0.692857 0.069595 N\n0.404908 0.192857 0.430405 N\n0.569595 0.904908 0.307143 N\n0.930405 0.095092 0.807143 N\n0.069595 0.595092 0.692857 N\n0.430405 0.404908 0.192857 N\n0.307143 0.569595 0.904908 N\n0.807143 0.930405 0.095092 N\n0.692857 0.069595 0.595092 N\n0.192857 0.430405 0.404908 N\n0.233323 0.766677 0.266677 O\n0.766677 0.266677 0.233323 O\n0.266677 0.233323 0.766677 O\n0.733323 0.733323 0.733323 O\n0.766677 0.233323 0.733323 O\n0.233323 0.733323 0.766677 O\n0.733323 0.766677 0.233323 O\n0.266677 0.266677 0.266677 O\n0.241738 0.611325 0.148551 O\n0.758262 0.111325 0.351449 O\n0.258262 0.388675 0.648551 O\n0.741738 0.888675 0.851449 O\n0.148551 0.241738 0.611325 O\n0.351449 0.758262 0.111325 O\n0.648551 0.258262 0.388675 O\n0.851449 0.741738 0.888675 O\n0.611325 0.148551 0.241738 O\n0.111325 0.351449 0.758262 O\n0.388675 0.648551 0.258262 O\n0.888675 0.851449 0.741738 O\n0.758262 0.388675 0.851449 O\n0.241738 0.888675 0.648551 O\n0.741738 0.611325 0.351449 O\n0.258262 0.111325 0.148551 O\n0.851449 0.758262 0.388675 O\n0.648551 0.241738 0.888675 O\n0.351449 0.741738 0.611325 O\n0.148551 0.258262 0.111325 O\n0.388675 0.851449 0.758262 O\n0.888675 0.648551 0.241738 O\n0.611325 0.351449 0.741738 O\n0.111325 0.148551 0.258262 O\n0.097761 0.680592 0.153478 O\n0.902239 0.180592 0.346522 O\n0.402239 0.319408 0.653478 O\n0.597761 0.819408 0.846522 O\n0.153478 0.097761 0.680592 O\n0.346522 0.902239 0.180592 O\n0.653478 0.402239 0.319408 O\n0.846522 0.597761 0.819408 O\n0.680592 0.153478 0.097761 O\n0.180592 0.346522 0.902239 O\n0.319408 0.653478 0.402239 O\n0.819408 0.846522 0.597761 O\n0.902239 0.319408 0.846522 O\n0.097761 0.819408 0.653478 O\n0.597761 0.680592 0.346522 O\n0.402239 0.180592 0.153478 O\n0.846522 0.902239 0.319408 O\n0.653478 0.097761 0.819408 O\n0.346522 0.597761 0.680592 O\n0.153478 0.402239 0.180592 O\n0.319408 0.846522 0.902239 O\n0.819408 0.653478 0.097761 O\n0.680592 0.346522 0.597761 O\n0.180592 0.153478 0.402239 O\n0.129961 0.571031 0.046992 O\n0.870039 0.071031 0.453008 O\n0.370039 0.428969 0.546992 O\n0.629961 0.928969 0.953008 O\n0.046992 0.129961 0.571031 O\n0.453008 0.870039 0.071031 O\n0.546992 0.370039 0.428969 O\n0.953008 0.629961 0.928969 O\n0.571031 0.046992 0.129961 O\n0.071031 0.453008 0.870039 O\n0.428969 0.546992 0.370039 O\n0.928969 0.953008 0.629961 O\n0.870039 0.428969 0.953008 O\n0.129961 0.928969 0.546992 O\n0.629961 0.571031 0.453008 O\n0.370039 0.071031 0.046992 O\n0.953008 0.870039 0.428969 O\n0.546992 0.129961 0.928969 O\n0.453008 0.629961 0.571031 O\n0.046992 0.370039 0.071031 O\n0.428969 0.953008 0.870039 O\n0.928969 0.546992 0.129961 O\n0.571031 0.453008 0.629961 O\n0.071031 0.046992 0.370039 O\n0.080434 0.670972 0.341135 O\n0.919566 0.170972 0.158865 O\n0.419566 0.329028 0.841135 O\n0.580434 0.829028 0.658865 O\n0.341135 0.080434 0.670972 O\n0.158865 0.919566 0.170972 O\n0.841135 0.419566 0.329028 O\n0.658865 0.580434 0.829028 O\n0.670972 0.341135 0.080434 O\n0.170972 0.158865 0.919566 O\n0.329028 0.841135 0.419566 O\n0.829028 0.658865 0.580434 O\n0.919566 0.329028 0.658865 O\n0.080434 0.829028 0.841135 O\n0.580434 0.670972 0.158865 O\n0.419566 0.170972 0.341135 O\n0.658865 0.919566 0.329028 O\n0.841135 0.080434 0.829028 O\n0.158865 0.580434 0.670972 O\n0.341135 0.419566 0.170972 O\n0.329028 0.658865 0.919566 O\n0.829028 0.841135 0.080434 O\n0.670972 0.158865 0.580434 O\n0.170972 0.341135 0.419566 O\n0.167844 0.748467 0.450078 O\n0.832156 0.248467 0.049922 O\n0.332156 0.251533 0.950078 O\n0.667844 0.751533 0.549922 O\n0.450078 0.167844 0.748467 O\n0.049922 0.832156 0.248467 O\n0.950078 0.332156 0.251533 O\n0.549922 0.667844 0.751533 O\n0.748467 0.450078 0.167844 O\n0.248467 0.049922 0.832156 O\n0.251533 0.950078 0.332156 O\n0.751533 0.549922 0.667844 O\n0.832156 0.251533 0.549922 O\n0.167844 0.751533 0.950078 O\n0.667844 0.748467 0.049922 O\n0.332156 0.248467 0.450078 O\n0.549922 0.832156 0.251533 O\n0.950078 0.167844 0.751533 O\n0.049922 0.667844 0.748467 O\n0.450078 0.332156 0.248467 O\n0.251533 0.549922 0.832156 O\n0.751533 0.950078 0.167844 O\n0.748467 0.049922 0.667844 O\n0.248467 0.450078 0.332156 O\n0.043459 0.663222 0.492724 O\n0.956541 0.163222 0.007276 O\n0.456541 0.336778 0.992724 O\n0.543459 0.836778 0.507276 O\n0.492724 0.043459 0.663222 O\n0.007276 0.956541 0.163222 O\n0.992724 0.456541 0.336778 O\n0.507276 0.543459 0.836778 O\n0.663222 0.492724 0.043459 O\n0.163222 0.007276 0.956541 O\n0.336778 0.992724 0.456541 O\n0.836778 0.507276 0.543459 O\n0.956541 0.336778 0.507276 O\n0.043459 0.836778 0.992724 O\n0.543459 0.663222 0.007276 O\n0.456541 0.163222 0.492724 O\n0.507276 0.956541 0.336778 O\n0.992724 0.043459 0.836778 O\n0.007276 0.543459 0.663222 O\n0.492724 0.456541 0.163222 O\n0.336778 0.507276 0.956541 O\n0.836778 0.992724 0.043459 O\n0.663222 0.007276 0.543459 O\n0.163222 0.492724 0.456541 O\n",
"nsites": 232,
"nelements": 3,
"elements": [
"Be",
"N",
"O"
],
"chemical_system": "Be-N-O",
"density": 2.062942292018024,
"density_atomic": 0.08495534739367307,
"volume": 2730.846345962654,
"volume_molar": 7.088595297120156,
"formula_full": "Be32 N48 O152",
"formula_reduced": "Be4N6O19",
"formula_anonymous": "A4B6C19",
"energy": -1587.48279943,
"energy_per_atom": -6.842598273405172,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1483.05879943,
"band_gap": 3.7157,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:35.923000Z",
"spacegroup": 205
},
{
"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
},
{
"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-1202312",
"created_at": "2022-09-04T14:39:49.476357Z",
"structure_string": "Si16 Sb4 H152 C56 Cl4\n1.0\n12.456784 0.000000 0.000000\n0.000000 13.223103 0.000000\n-6.795498 0.000000 17.296436\nSi Sb H C Cl\n16 4 152 56 4\ndirect\n0.373347 0.251437 0.545687 Si\n0.373347 0.248563 0.045687 Si\n0.626653 0.748563 0.454313 Si\n0.626653 0.751437 0.954313 Si\n0.466176 0.139050 0.711875 Si\n0.466176 0.360950 0.211875 Si\n0.533824 0.860950 0.288125 Si\n0.533824 0.639050 0.788125 Si\n0.068429 0.362187 0.682612 Si\n0.068429 0.137813 0.182612 Si\n0.931571 0.637813 0.317388 Si\n0.931571 0.862187 0.817388 Si\n0.903886 0.234435 0.534201 Si\n0.903886 0.265565 0.034201 Si\n0.096114 0.765565 0.465799 Si\n0.096114 0.734435 0.965799 Si\n0.172678 0.148959 0.604111 Sb\n0.172678 0.351041 0.104111 Sb\n0.827322 0.851041 0.395889 Sb\n0.827322 0.648959 0.895889 Sb\n0.345608 0.289734 0.666793 H\n0.345608 0.210266 0.166793 H\n0.654392 0.710266 0.333207 H\n0.654392 0.789734 0.833207 H\n0.437630 0.164416 0.450490 H\n0.437630 0.335584 0.950490 H\n0.562370 0.835584 0.549510 H\n0.562370 0.664416 0.049510 H\n0.364773 0.078248 0.489753 H\n0.364773 0.421752 0.989753 H\n0.635227 0.921752 0.510247 H\n0.635227 0.578248 0.010247 H\n0.510440 0.111656 0.543646 H\n0.510440 0.388344 0.043646 H\n0.489560 0.888344 0.456354 H\n0.489560 0.611656 0.956354 H\n0.561345 0.345760 0.609215 H\n0.561345 0.154240 0.109215 H\n0.438655 0.654240 0.390785 H\n0.438655 0.845760 0.890785 H\n0.440524 0.428763 0.580211 H\n0.440524 0.071237 0.080211 H\n0.559476 0.571237 0.419789 H\n0.559476 0.928763 0.919789 H\n0.490781 0.378205 0.510056 H\n0.490781 0.121795 0.010056 H\n0.509219 0.621795 0.489944 H\n0.509219 0.878205 0.989944 H\n0.256679 0.311222 0.414720 H\n0.256679 0.188778 0.914720 H\n0.743321 0.688778 0.585280 H\n0.743321 0.811222 0.085280 H\n0.204587 0.366386 0.482655 H\n0.204587 0.133614 0.982655 H\n0.795413 0.633614 0.517345 H\n0.795413 0.866386 0.017345 H\n0.167168 0.239525 0.450399 H\n0.167168 0.260475 0.950399 H\n0.832832 0.760475 0.549601 H\n0.832832 0.739525 0.049601 H\n0.393605 0.140843 0.821295 H\n0.393605 0.359157 0.321295 H\n0.606395 0.859157 0.178705 H\n0.606395 0.640843 0.678705 H\n0.489387 0.244132 0.828478 H\n0.489387 0.255868 0.328478 H\n0.510613 0.755868 0.171522 H\n0.510613 0.744132 0.671522 H\n0.545252 0.119982 0.853513 H\n0.545252 0.380018 0.353513 H\n0.454748 0.880018 0.146487 H\n0.454748 0.619982 0.646487 H\n0.632277 0.255168 0.726755 H\n0.632277 0.244832 0.226755 H\n0.367723 0.744832 0.273245 H\n0.367723 0.755168 0.773245 H\n0.626995 0.157545 0.659568 H\n0.626995 0.342455 0.159568 H\n0.373005 0.842455 0.340432 H\n0.373005 0.657545 0.840432 H\n0.678584 0.131360 0.760087 H\n0.678584 0.368640 0.260087 H\n0.321416 0.868640 0.239913 H\n0.321416 0.631360 0.739913 H\n0.514219 0.956751 0.736354 H\n0.514219 0.543249 0.236354 H\n0.485781 0.043249 0.263646 H\n0.485781 0.456751 0.763646 H\n0.450158 0.979306 0.635424 H\n0.450158 0.520694 0.135424 H\n0.549842 0.020694 0.364576 H\n0.549842 0.479306 0.864576 H\n0.362799 0.973158 0.693114 H\n0.362799 0.526842 0.193114 H\n0.637201 0.026842 0.306886 H\n0.637201 0.473158 0.806886 H\n0.079249 0.330466 0.556673 H\n0.079249 0.169534 0.056673 H\n0.920751 0.669534 0.443327 H\n0.920751 0.830466 0.943327 H\n0.215645 0.422185 0.802904 H\n0.215645 0.077815 0.302904 H\n0.784355 0.577815 0.197096 H\n0.784355 0.922185 0.697096 H\n0.277527 0.409041 0.731255 H\n0.277527 0.090959 0.231255 H\n0.722473 0.590959 0.268745 H\n0.722473 0.909041 0.768745 H\n0.255005 0.299753 0.780631 H\n0.255005 0.200247 0.280631 H\n0.744995 0.700247 0.219369 H\n0.744995 0.799753 0.719369 H\n0.982297 0.369581 0.783527 H\n0.982297 0.130419 0.283527 H\n0.017703 0.630419 0.216473 H\n0.017703 0.869581 0.716473 H\n0.002831 0.241942 0.760722 H\n0.002831 0.258058 0.260722 H\n0.997169 0.758058 0.239278 H\n0.997169 0.741942 0.739278 H\n0.883259 0.313407 0.698811 H\n0.883259 0.186593 0.198811 H\n0.116741 0.686593 0.301189 H\n0.116741 0.813407 0.801189 H\n0.934276 0.505310 0.613630 H\n0.934276 0.994690 0.113630 H\n0.065724 0.494690 0.386370 H\n0.065724 0.005310 0.886370 H\n0.074495 0.520865 0.610760 H\n0.074495 0.979135 0.110760 H\n0.925505 0.479135 0.389240 H\n0.925505 0.020865 0.889240 H\n0.049471 0.547461 0.696862 H\n0.049471 0.952539 0.196862 H\n0.950529 0.452539 0.303138 H\n0.950529 0.047461 0.803138 H\n0.808170 0.175082 0.399796 H\n0.808170 0.324918 0.899796 H\n0.191830 0.824918 0.600204 H\n0.191830 0.675082 0.100204 H\n0.952000 0.129966 0.436596 H\n0.952000 0.370034 0.936596 H\n0.048000 0.870034 0.563404 H\n0.048000 0.629966 0.063404 H\n0.923168 0.257839 0.405340 H\n0.923168 0.242161 0.905340 H\n0.076832 0.742161 0.594660 H\n0.076832 0.757839 0.094660 H\n0.813223 0.402764 0.487323 H\n0.813223 0.097236 0.987323 H\n0.186777 0.597236 0.512677 H\n0.186777 0.902764 0.012677 H\n0.789519 0.367803 0.572737 H\n0.789519 0.132197 0.072737 H\n0.210481 0.632197 0.427263 H\n0.210481 0.867803 0.927263 H\n0.708823 0.309251 0.483186 H\n0.708823 0.190749 0.983186 H\n0.291177 0.690749 0.516814 H\n0.291177 0.809251 0.016814 H\n0.769691 0.098610 0.539240 H\n0.769691 0.401390 0.039240 H\n0.230309 0.901390 0.460760 H\n0.230309 0.598610 0.960760 H\n0.852316 0.140572 0.634660 H\n0.852316 0.359428 0.134660 H\n0.147684 0.859428 0.365340 H\n0.147684 0.640572 0.865340 H\n0.914440 0.057713 0.585398 H\n0.914440 0.442287 0.085398 H\n0.085560 0.942287 0.414602 H\n0.085560 0.557713 0.914602 H\n0.347190 0.217097 0.638019 C\n0.347190 0.282903 0.138019 C\n0.652810 0.782903 0.361981 C\n0.652810 0.717097 0.861981 C\n0.427197 0.140834 0.504355 C\n0.427197 0.359166 0.004355 C\n0.572803 0.859166 0.495645 C\n0.572803 0.640834 0.995645 C\n0.477042 0.360735 0.563947 C\n0.477042 0.139265 0.063947 C\n0.522958 0.639265 0.436053 C\n0.522958 0.860735 0.936053 C\n0.237035 0.295790 0.466789 C\n0.237035 0.204210 0.966789 C\n0.762965 0.704210 0.533211 C\n0.762965 0.795790 0.033211 C\n0.473022 0.163841 0.813272 C\n0.473022 0.336159 0.313272 C\n0.526978 0.836159 0.186728 C\n0.526978 0.663841 0.686728 C\n0.614019 0.174669 0.713570 C\n0.614019 0.325331 0.213570 C\n0.385981 0.825331 0.286430 C\n0.385981 0.674669 0.786430 C\n0.445829 0.999114 0.691750 C\n0.445829 0.500886 0.191750 C\n0.554171 0.000886 0.308250 C\n0.554171 0.499114 0.808250 C\n0.055871 0.279040 0.595703 C\n0.055871 0.220960 0.095703 C\n0.944129 0.720960 0.404297 C\n0.944129 0.779040 0.904297 C\n0.219204 0.373139 0.755801 C\n0.219204 0.126861 0.255801 C\n0.780796 0.626861 0.244199 C\n0.780796 0.873139 0.744199 C\n0.974876 0.317223 0.735886 C\n0.974876 0.182777 0.235886 C\n0.025124 0.682777 0.264114 C\n0.025124 0.817223 0.764114 C\n0.026718 0.495900 0.646975 C\n0.026718 0.004100 0.146975 C\n0.973282 0.504100 0.353025 C\n0.973282 0.995900 0.853025 C\n0.897481 0.195901 0.435071 C\n0.897481 0.304099 0.935071 C\n0.102519 0.804099 0.564929 C\n0.102519 0.695901 0.064929 C\n0.794423 0.338960 0.518684 C\n0.794423 0.161040 0.018684 C\n0.205577 0.661040 0.481316 C\n0.205577 0.838960 0.981316 C\n0.856151 0.122566 0.577998 C\n0.856151 0.377434 0.077998 C\n0.143849 0.877434 0.422002 C\n0.143849 0.622566 0.922002 C\n0.175247 0.087756 0.728051 Cl\n0.175247 0.412244 0.228051 Cl\n0.824753 0.912244 0.271949 Cl\n0.824753 0.587756 0.771949 Cl\n",
"nsites": 232,
"nelements": 5,
"elements": [
"Si",
"Sb",
"H",
"C",
"Cl"
],
"chemical_system": "C-Cl-H-Sb-Si",
"density": 1.1097522935729047,
"density_atomic": 0.08143142710113037,
"volume": 2849.022892744803,
"volume_molar": 7.395352107142924,
"formula_full": "Si16 Sb4 H152 C56 Cl4",
"formula_reduced": "Si4SbH38C14Cl",
"formula_anonymous": "ABC4D14E38",
"energy": -1193.5166865899998,
"energy_per_atom": -5.144468476681034,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1191.06068659,
"band_gap": 3.4978,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.256875,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.287000Z",
"spacegroup": 14
}
]
}