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=14",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=12",
"results": [
{
"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-1199473",
"created_at": "2022-09-04T14:42:06.896442Z",
"structure_string": "Cs8 Si16 H144 C48 N8\n1.0\n13.422846 0.000000 0.000000\n0.000000 13.553988 0.000000\n0.000000 0.000000 16.189523\nCs Si H C N\n8 16 144 48 8\ndirect\n0.356872 0.007309 0.935808 Cs\n0.856872 0.492691 0.064192 Cs\n0.643128 0.507309 0.564192 Cs\n0.143128 0.992691 0.435808 Cs\n0.643128 0.992691 0.064192 Cs\n0.143128 0.507309 0.935808 Cs\n0.356872 0.492691 0.435808 Cs\n0.856872 0.007309 0.564192 Cs\n0.494249 0.246801 0.025398 Si\n0.994249 0.253199 0.974602 Si\n0.505751 0.746801 0.474602 Si\n0.005751 0.753199 0.525398 Si\n0.505751 0.753199 0.974602 Si\n0.005751 0.746801 0.025398 Si\n0.494249 0.253199 0.525398 Si\n0.994249 0.246801 0.474602 Si\n0.395859 0.128609 0.165113 Si\n0.895859 0.371391 0.834887 Si\n0.604141 0.628609 0.334887 Si\n0.104141 0.871391 0.665113 Si\n0.604141 0.871391 0.834887 Si\n0.104141 0.628609 0.165113 Si\n0.395859 0.371391 0.665113 Si\n0.895859 0.128609 0.334887 Si\n0.579797 0.284873 0.892128 H\n0.079797 0.215127 0.107872 H\n0.420203 0.784873 0.607872 H\n0.920203 0.715127 0.392128 H\n0.420203 0.715127 0.107872 H\n0.920203 0.784873 0.892128 H\n0.579797 0.215127 0.392128 H\n0.079797 0.284873 0.607872 H\n0.623040 0.170677 0.930169 H\n0.123040 0.329323 0.069831 H\n0.376960 0.670677 0.569831 H\n0.876960 0.829323 0.430169 H\n0.376960 0.829323 0.069831 H\n0.876960 0.670677 0.930169 H\n0.623040 0.329323 0.430169 H\n0.123040 0.170677 0.569831 H\n0.506087 0.178487 0.878958 H\n0.006087 0.321513 0.121042 H\n0.493913 0.678487 0.621042 H\n0.993913 0.821513 0.378958 H\n0.493913 0.821513 0.121042 H\n0.993913 0.678487 0.878958 H\n0.506087 0.321513 0.378958 H\n0.006087 0.178487 0.621042 H\n0.611606 0.388760 0.048158 H\n0.111606 0.111240 0.951842 H\n0.388394 0.888760 0.451842 H\n0.888394 0.611240 0.548158 H\n0.388394 0.611240 0.951842 H\n0.888394 0.888760 0.048158 H\n0.611606 0.111240 0.548158 H\n0.111606 0.388760 0.451842 H\n0.570472 0.341062 0.144724 H\n0.070472 0.158938 0.855276 H\n0.429528 0.841062 0.355276 H\n0.929528 0.658938 0.644724 H\n0.429528 0.658938 0.855276 H\n0.929528 0.841062 0.144724 H\n0.570472 0.158938 0.644724 H\n0.070472 0.341062 0.355276 H\n0.663677 0.277297 0.087758 H\n0.163677 0.222703 0.912242 H\n0.336323 0.777297 0.412242 H\n0.836323 0.722703 0.587758 H\n0.336323 0.722703 0.912242 H\n0.836323 0.777297 0.087758 H\n0.663677 0.222703 0.587758 H\n0.163677 0.277297 0.412242 H\n0.427145 0.403847 0.963121 H\n0.927145 0.096153 0.036879 H\n0.572855 0.903847 0.536879 H\n0.072855 0.596153 0.463121 H\n0.572855 0.596153 0.036879 H\n0.072855 0.903847 0.963121 H\n0.427145 0.096153 0.463121 H\n0.927145 0.403847 0.536879 H\n0.335886 0.308136 0.960507 H\n0.835886 0.191864 0.039493 H\n0.664114 0.808136 0.539493 H\n0.164114 0.691864 0.460507 H\n0.664114 0.691864 0.039493 H\n0.164114 0.808136 0.960507 H\n0.335886 0.191864 0.460507 H\n0.835886 0.308136 0.539493 H\n0.360408 0.372182 0.054676 H\n0.860408 0.127818 0.945325 H\n0.639592 0.872182 0.445325 H\n0.139592 0.627818 0.554675 H\n0.639592 0.627818 0.945325 H\n0.139592 0.872182 0.054676 H\n0.360408 0.127818 0.554675 H\n0.860408 0.372182 0.445325 H\n0.247303 0.037923 0.219749 H\n0.747303 0.462077 0.780251 H\n0.752697 0.537923 0.280251 H\n0.252697 0.962077 0.719749 H\n0.752697 0.962077 0.780251 H\n0.252697 0.537923 0.219749 H\n0.247303 0.462077 0.719749 H\n0.747303 0.037923 0.280251 H\n0.222144 0.080404 0.118644 H\n0.722144 0.419596 0.881356 H\n0.777856 0.580404 0.381356 H\n0.277856 0.919596 0.618644 H\n0.777856 0.919596 0.881356 H\n0.277856 0.580404 0.118644 H\n0.222144 0.419596 0.618644 H\n0.722144 0.080404 0.381356 H\n0.297284 0.973158 0.134991 H\n0.797284 0.526842 0.865009 H\n0.702716 0.473158 0.365009 H\n0.202716 0.026842 0.634991 H\n0.702716 0.026842 0.865009 H\n0.202716 0.473158 0.134991 H\n0.297284 0.526842 0.634991 H\n0.797284 0.973158 0.365009 H\n0.439197 0.057685 0.304018 H\n0.939197 0.442315 0.695982 H\n0.560803 0.557685 0.195982 H\n0.060803 0.942315 0.804018 H\n0.560803 0.942315 0.695982 H\n0.060803 0.557685 0.304018 H\n0.439197 0.442315 0.804018 H\n0.939197 0.057685 0.195982 H\n0.493001 0.985733 0.225007 H\n0.993001 0.514267 0.774993 H\n0.506999 0.485733 0.274993 H\n0.006999 0.014267 0.725007 H\n0.506999 0.014267 0.774993 H\n0.006999 0.485733 0.225007 H\n0.493001 0.514267 0.725007 H\n0.993001 0.985733 0.274993 H\n0.548204 0.100638 0.253954 H\n0.048204 0.399362 0.746046 H\n0.451796 0.600638 0.246046 H\n0.951796 0.899362 0.753954 H\n0.451796 0.899362 0.746046 H\n0.951796 0.600638 0.253954 H\n0.548204 0.399362 0.753954 H\n0.048204 0.100638 0.246046 H\n0.321093 0.227097 0.281498 H\n0.821093 0.272903 0.718502 H\n0.678907 0.727097 0.218502 H\n0.178907 0.772903 0.781498 H\n0.678907 0.772903 0.718502 H\n0.178907 0.727097 0.281498 H\n0.321093 0.272903 0.781498 H\n0.821093 0.227097 0.218502 H\n0.412331 0.297853 0.228208 H\n0.912331 0.202147 0.771792 H\n0.587669 0.797853 0.271792 H\n0.087669 0.702147 0.728208 H\n0.587669 0.702147 0.771792 H\n0.087669 0.797853 0.228208 H\n0.412331 0.202147 0.728208 H\n0.912331 0.297853 0.271792 H\n0.291598 0.281624 0.184815 H\n0.791598 0.218376 0.815185 H\n0.708402 0.781624 0.315185 H\n0.208402 0.718376 0.684815 H\n0.708402 0.718376 0.815185 H\n0.208402 0.781624 0.184815 H\n0.291598 0.218376 0.684815 H\n0.791598 0.281624 0.315185 H\n0.555837 0.216550 0.922703 C\n0.055837 0.283450 0.077297 C\n0.444163 0.716550 0.577297 C\n0.944163 0.783450 0.422703 C\n0.444163 0.783450 0.077297 C\n0.944163 0.716550 0.922703 C\n0.555837 0.283450 0.422703 C\n0.055837 0.216550 0.577297 C\n0.594366 0.320408 0.082210 C\n0.094366 0.179592 0.917790 C\n0.405634 0.820408 0.417790 C\n0.905634 0.679592 0.582210 C\n0.405634 0.679592 0.917790 C\n0.905634 0.820408 0.082210 C\n0.594366 0.179592 0.582210 C\n0.094366 0.320408 0.417790 C\n0.394735 0.342131 0.998404 C\n0.894735 0.157869 0.001596 C\n0.605265 0.842131 0.501596 C\n0.105265 0.657869 0.498404 C\n0.605265 0.657869 0.001596 C\n0.105265 0.842131 0.998404 C\n0.394735 0.157869 0.498404 C\n0.894735 0.342131 0.501596 C\n0.280263 0.047844 0.158161 C\n0.780263 0.452156 0.841839 C\n0.719737 0.547844 0.341839 C\n0.219737 0.952156 0.658161 C\n0.719737 0.952156 0.841839 C\n0.219737 0.547844 0.158161 C\n0.280263 0.452156 0.658161 C\n0.780263 0.047844 0.341839 C\n0.476859 0.062283 0.243861 C\n0.976859 0.437717 0.756139 C\n0.523141 0.562283 0.256139 C\n0.023141 0.937717 0.743861 C\n0.523141 0.937717 0.756139 C\n0.023141 0.562283 0.243861 C\n0.476859 0.437717 0.743861 C\n0.976859 0.062283 0.256139 C\n0.351190 0.244813 0.219907 C\n0.851190 0.255187 0.780093 C\n0.648810 0.744813 0.280093 C\n0.148810 0.755187 0.719907 C\n0.648810 0.755187 0.780093 C\n0.148810 0.744813 0.219907 C\n0.351190 0.255187 0.719907 C\n0.851190 0.244813 0.280093 C\n0.453405 0.143380 0.072322 N\n0.953405 0.356620 0.927678 N\n0.546595 0.643380 0.427678 N\n0.046595 0.856620 0.572322 N\n0.546595 0.856620 0.927678 N\n0.046595 0.643380 0.072322 N\n0.453405 0.356620 0.572322 N\n0.953405 0.143380 0.427678 N\n",
"nsites": 224,
"nelements": 5,
"elements": [
"Cs",
"Si",
"H",
"C",
"N"
],
"chemical_system": "C-Cs-H-N-Si",
"density": 1.3227902499738784,
"density_atomic": 0.07605053277371687,
"volume": 2945.4100034577878,
"volume_molar": 7.918604302113788,
"formula_full": "Cs8 Si16 H144 C48 N8",
"formula_reduced": "CsSi2H18C6N",
"formula_anonymous": "ABC2D6E18",
"energy": -1155.78073893,
"energy_per_atom": -5.159735441651786,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1152.89273893,
"band_gap": 2.8221,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001206,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.355000Z",
"spacegroup": 61
},
{
"id": "mp-15250",
"created_at": "2022-09-04T14:42:07.193583Z",
"structure_string": "Na16 Cd16 P48 O144\n1.0\n14.915079 0.000000 0.000000\n0.000000 14.920342 0.000000\n0.000000 0.000000 15.016582\nO Na P Cd\n144 16 48 16\ndirect\n0.522847 0.515320 0.653722 O\n0.022847 0.484680 0.846278 O\n0.977153 0.015320 0.346278 O\n0.477153 0.984680 0.153722 O\n0.519027 0.373713 0.739336 O\n0.019027 0.626287 0.760664 O\n0.980973 0.873713 0.260664 O\n0.480973 0.126287 0.239336 O\n0.375920 0.449280 0.697686 O\n0.875920 0.550720 0.802314 O\n0.124080 0.949280 0.302314 O\n0.624080 0.050720 0.197686 O\n0.475846 0.516646 0.821107 O\n0.975846 0.483354 0.678893 O\n0.024154 0.016646 0.178893 O\n0.524154 0.983354 0.321107 O\n0.460481 0.301537 0.877622 O\n0.960481 0.698463 0.622378 O\n0.039519 0.801537 0.122378 O\n0.539519 0.198463 0.377622 O\n0.579977 0.225815 0.778334 O\n0.079977 0.774185 0.721666 O\n0.920023 0.725815 0.221666 O\n0.420023 0.274185 0.278334 O\n0.411798 0.240090 0.731197 O\n0.911798 0.759910 0.768803 O\n0.088202 0.740090 0.268803 O\n0.588202 0.259910 0.231197 O\n0.375670 0.230289 0.004688 O\n0.875670 0.769711 0.495312 O\n0.124330 0.730289 0.995312 O\n0.624330 0.269711 0.504688 O\n0.527655 0.174211 0.974154 O\n0.027655 0.825789 0.525846 O\n0.972345 0.674211 0.025846 O\n0.472345 0.325789 0.474154 O\n0.505111 0.338324 0.031191 O\n0.005111 0.661676 0.468809 O\n0.994889 0.838324 0.968809 O\n0.494889 0.161676 0.531191 O\n0.235383 0.222014 0.092052 O\n0.735383 0.777986 0.407948 O\n0.264617 0.722014 0.907948 O\n0.764617 0.277986 0.592052 O\n0.232265 0.275557 0.926400 O\n0.732265 0.724443 0.573600 O\n0.267735 0.775557 0.073600 O\n0.767735 0.224443 0.426400 O\n0.298355 0.371639 0.053309 O\n0.798355 0.628361 0.446691 O\n0.201645 0.871639 0.946691 O\n0.701645 0.128361 0.553309 O\n0.265856 0.518882 0.124052 O\n0.765856 0.481118 0.375948 O\n0.234144 0.018882 0.875948 O\n0.734144 0.981118 0.624052 O\n0.343737 0.514287 0.977175 O\n0.843737 0.485713 0.522825 O\n0.156263 0.014287 0.022825 O\n0.656263 0.985713 0.477175 O\n0.174395 0.472749 0.988879 O\n0.674395 0.527251 0.511121 O\n0.325605 0.972749 0.011121 O\n0.825605 0.027251 0.488879 O\n0.127436 0.458041 0.196549 O\n0.627436 0.541959 0.303451 O\n0.372564 0.958041 0.803451 O\n0.872564 0.041959 0.696549 O\n0.223235 0.582748 0.269842 O\n0.723235 0.417252 0.230158 O\n0.276765 0.082748 0.730158 O\n0.776765 0.917252 0.769842 O\n0.275598 0.416081 0.259635 O\n0.775598 0.583919 0.240365 O\n0.224402 0.916081 0.740365 O\n0.724402 0.083919 0.759635 O\n0.027081 0.514300 0.324351 O\n0.527081 0.485700 0.175649 O\n0.472919 0.014300 0.675649 O\n0.972919 0.985700 0.824351 O\n0.977284 0.518447 0.157489 O\n0.477284 0.481553 0.342511 O\n0.522716 0.018447 0.842511 O\n0.022716 0.981553 0.657489 O\n0.987702 0.373925 0.237228 O\n0.487702 0.626075 0.262772 O\n0.512298 0.873925 0.762772 O\n0.012298 0.126075 0.737228 O\n0.921065 0.229101 0.278418 O\n0.421065 0.770899 0.221582 O\n0.578935 0.729101 0.721582 O\n0.078935 0.270899 0.778418 O\n0.087867 0.236060 0.225551 O\n0.587867 0.763940 0.274449 O\n0.412133 0.736060 0.774449 O\n0.912133 0.263940 0.725551 O\n0.047724 0.297684 0.374173 O\n0.547724 0.702316 0.125827 O\n0.452276 0.797684 0.625827 O\n0.952276 0.202316 0.874173 O\n0.982611 0.342786 0.520893 O\n0.482611 0.657214 0.979107 O\n0.517389 0.842786 0.479107 O\n0.017389 0.157214 0.020893 O\n0.982333 0.173905 0.474990 O\n0.482333 0.826095 0.025010 O\n0.517667 0.673905 0.525010 O\n0.017667 0.326095 0.974990 O\n0.124679 0.257224 0.516523 O\n0.624679 0.742776 0.983477 O\n0.375321 0.757224 0.483477 O\n0.875321 0.242776 0.016523 O\n0.208549 0.126819 0.450216 O\n0.708549 0.873181 0.049784 O\n0.291451 0.626819 0.549784 O\n0.791451 0.373181 0.950216 O\n0.274980 0.225695 0.575623 O\n0.774980 0.774305 0.924377 O\n0.225020 0.725695 0.424377 O\n0.725020 0.274305 0.075623 O\n0.256632 0.280146 0.410861 O\n0.756632 0.719854 0.089139 O\n0.243368 0.780146 0.589139 O\n0.743368 0.219854 0.910861 O\n0.332233 0.029369 0.521918 O\n0.832233 0.970631 0.978082 O\n0.167767 0.529369 0.478082 O\n0.667767 0.470631 0.021918 O\n0.165166 0.977661 0.510404 O\n0.665166 0.022339 0.989596 O\n0.334834 0.477661 0.489596 O\n0.834834 0.522339 0.010404 O\n0.268713 0.989631 0.375483 O\n0.768713 0.010369 0.124517 O\n0.231287 0.489631 0.624517 O\n0.731287 0.510369 0.875483 O\n0.221556 0.075513 0.236794 O\n0.721556 0.924487 0.263206 O\n0.278444 0.575513 0.763206 O\n0.778444 0.424487 0.736794 O\n0.269779 0.907316 0.231945 O\n0.769779 0.092684 0.268055 O\n0.230221 0.407316 0.768055 O\n0.730221 0.592684 0.731945 O\n0.993673 0.998964 0.004013 Na\n0.493673 0.001036 0.495987 Na\n0.506327 0.498964 0.995987 Na\n0.006327 0.501036 0.504013 Na\n0.004484 0.504921 0.002034 Na\n0.504484 0.495079 0.497966 Na\n0.495516 1.004921 0.997966 Na\n0.995516 -0.004921 0.502034 Na\n0.743753 0.256186 0.749942 Na\n0.243753 0.743814 0.750058 Na\n0.756247 0.756186 0.250058 Na\n0.256247 0.243814 0.249942 Na\n0.741004 0.754613 0.754879 Na\n0.241004 0.245387 0.745121 Na\n0.758996 0.254613 0.245121 Na\n0.258996 0.745387 0.254879 Na\n0.476025 0.472198 0.731312 P\n0.976025 0.527802 0.768688 P\n0.023975 0.972198 0.268688 P\n0.523975 0.027802 0.231312 P\n0.493098 0.276568 0.778116 P\n0.993098 0.723432 0.721884 P\n0.006902 0.776568 0.221884 P\n0.506902 0.223432 0.278116 P\n0.475020 0.259755 0.975904 P\n0.975020 0.740245 0.524096 P\n0.024980 0.759755 0.024096 P\n0.524980 0.240245 0.475904 P\n0.276979 0.272423 0.016024 P\n0.776979 0.727577 0.483976 P\n0.223021 0.772423 0.983976 P\n0.723021 0.227577 0.516024 P\n0.267708 0.472206 0.027409 P\n0.767708 0.527794 0.472591 P\n0.232292 0.972206 0.972591 P\n0.732292 0.027793 0.527409 P\n0.226282 0.494690 0.221093 P\n0.726282 0.505310 0.278907 P\n0.273718 0.994690 0.778907 P\n0.773718 0.005310 0.721093 P\n0.026619 0.474031 0.232560 P\n0.526619 0.525969 0.267440 P\n0.473381 0.974031 0.767440 P\n0.973381 0.025969 0.732560 P\n0.010399 0.275876 0.275554 P\n0.510399 0.724124 0.224446 P\n0.489601 0.775876 0.724446 P\n0.989601 0.224124 0.775554 P\n0.025755 0.264747 0.474389 P\n0.525755 0.735253 0.025611 P\n0.474245 0.764747 0.525611 P\n0.974245 0.235253 0.974389 P\n0.224189 0.226610 0.489210 P\n0.724189 0.773390 0.010790 P\n0.275811 0.726610 0.510790 P\n0.775811 0.273390 0.989210 P\n0.244304 0.027247 0.473072 P\n0.744304 0.972753 0.026928 P\n0.255696 0.527247 0.526928 P\n0.755696 0.472753 0.973072 P\n0.223684 0.983756 0.278242 P\n0.723684 0.016244 0.221758 P\n0.276316 0.483756 0.721758 P\n0.776316 0.516244 0.778242 P\n0.634647 0.117517 0.876107 Cd\n0.134647 0.882483 0.623893 Cd\n0.865353 0.617517 0.123893 Cd\n0.365353 0.382483 0.376107 Cd\n0.376781 0.625127 0.875181 Cd\n0.876781 0.374873 0.624819 Cd\n0.123219 0.125127 0.124819 Cd\n0.623219 0.874873 0.375181 Cd\n0.627494 0.621048 0.623763 Cd\n0.127494 0.378952 0.876237 Cd\n0.872506 0.121048 0.376237 Cd\n0.372506 0.878952 0.123763 Cd\n0.884515 0.868392 0.870975 Cd\n0.384515 0.131608 0.629025 Cd\n0.615485 0.368392 0.129025 Cd\n0.115485 0.631608 0.370975 Cd\n",
"nsites": 224,
"nelements": 4,
"elements": [
"O",
"Na",
"P",
"Cd"
],
"chemical_system": "Cd-Na-O-P",
"density": 2.9600981846533267,
"density_atomic": 0.06703052028069988,
"volume": 3341.761320991811,
"volume_molar": 8.984177259525103,
"formula_full": "Na16 Cd16 P48 O144",
"formula_reduced": "NaCd(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -1573.43996388,
"energy_per_atom": -7.024285553035715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1474.51196388,
"band_gap": 4.6856,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:41.242000Z",
"spacegroup": 19
},
{
"id": "mp-1203798",
"created_at": "2022-09-04T14:46:24.100452Z",
"structure_string": "Cu8 P16 H144 C48 Cl8\n1.0\n14.083640 -0.000000 0.000000\n0.000000 14.083640 -0.000000\n0.000000 -0.000000 14.083640\nCu P H C Cl\n8 16 144 48 8\ndirect\n0.956380 0.456380 0.043620 Cu\n0.456380 0.043620 0.956380 Cu\n0.043620 0.956380 0.456380 Cu\n0.543620 0.543620 0.543620 Cu\n0.634006 0.134006 0.365994 Cu\n0.134006 0.365994 0.634006 Cu\n0.365994 0.634006 0.134006 Cu\n0.865994 0.865994 0.865994 Cu\n0.050245 0.550245 0.949755 P\n0.550245 0.949755 0.050245 P\n0.949755 0.050245 0.550245 P\n0.449755 0.449755 0.449755 P\n0.026669 0.437746 0.189262 P\n0.810738 0.526669 0.062254 P\n0.937746 0.310738 0.973331 P\n0.526669 0.062254 0.810738 P\n0.310738 0.973331 0.937746 P\n0.437746 0.189262 0.026669 P\n0.973331 0.937746 0.310738 P\n0.189262 0.026669 0.437746 P\n0.062254 0.810738 0.526669 P\n0.473331 0.562254 0.689262 P\n0.689262 0.473331 0.562254 P\n0.562254 0.689262 0.473331 P\n0.060077 0.621852 0.792977 H\n0.207023 0.560077 0.878148 H\n0.121852 0.707023 0.939923 H\n0.560077 0.878148 0.207023 H\n0.707023 0.939923 0.121852 H\n0.621852 0.792977 0.060077 H\n0.939923 0.121852 0.707023 H\n0.792977 0.060077 0.621852 H\n0.878148 0.207023 0.560077 H\n0.439923 0.378148 0.292977 H\n0.292977 0.439923 0.378148 H\n0.378148 0.292977 0.439923 H\n0.939803 0.614071 0.831595 H\n0.168405 0.439803 0.885929 H\n0.114071 0.668405 0.060197 H\n0.439803 0.885929 0.168405 H\n0.668405 0.060197 0.114071 H\n0.614071 0.831595 0.939803 H\n0.060197 0.114071 0.668405 H\n0.831595 0.939803 0.614071 H\n0.885929 0.168405 0.439803 H\n0.560197 0.385929 0.331595 H\n0.331595 0.560197 0.385929 H\n0.385929 0.331595 0.560197 H\n0.000110 0.510969 0.788190 H\n0.211810 0.500110 0.989031 H\n0.010969 0.711810 0.999890 H\n0.500110 0.989031 0.211810 H\n0.711810 0.999890 0.010969 H\n0.510969 0.788190 0.000110 H\n0.999890 0.010969 0.711810 H\n0.788190 0.000110 0.510969 H\n0.989031 0.211810 0.500110 H\n0.499890 0.489031 0.288190 H\n0.288190 0.499890 0.489031 H\n0.489031 0.288190 0.499890 H\n0.972864 0.279371 0.234449 H\n0.765551 0.472864 0.220629 H\n0.779371 0.265551 0.027136 H\n0.472864 0.220629 0.765551 H\n0.265551 0.027136 0.779371 H\n0.279371 0.234449 0.972864 H\n0.027136 0.779371 0.265551 H\n0.234449 0.972864 0.279371 H\n0.220629 0.765551 0.472864 H\n0.527136 0.720629 0.734449 H\n0.734449 0.527136 0.720629 H\n0.720629 0.734449 0.527136 H\n0.904324 0.368531 0.290698 H\n0.709302 0.404324 0.131469 H\n0.868531 0.209302 0.095676 H\n0.404324 0.131469 0.709302 H\n0.209302 0.095676 0.868531 H\n0.368531 0.290698 0.904324 H\n0.095676 0.868531 0.209302 H\n0.290698 0.904324 0.368531 H\n0.131469 0.709302 0.404324 H\n0.595676 0.631469 0.790698 H\n0.790698 0.595676 0.631469 H\n0.631469 0.790698 0.595676 H\n0.020226 0.342593 0.334436 H\n0.665564 0.520226 0.157407 H\n0.842593 0.165564 0.979774 H\n0.520226 0.157407 0.665564 H\n0.165564 0.979774 0.842593 H\n0.342593 0.334436 0.020226 H\n0.979774 0.842593 0.165564 H\n0.334436 0.020226 0.342593 H\n0.157407 0.665564 0.520226 H\n0.479774 0.657407 0.834436 H\n0.834436 0.479774 0.657407 H\n0.657407 0.834436 0.479774 H\n0.062939 0.601700 0.233471 H\n0.766529 0.562940 0.898300 H\n0.101700 0.266529 0.937060 H\n0.562940 0.898300 0.766529 H\n0.266529 0.937060 0.101700 H\n0.601700 0.233471 0.062939 H\n0.937060 0.101700 0.266529 H\n0.233471 0.062939 0.601700 H\n0.898300 0.766529 0.562940 H\n0.437061 0.398300 0.733471 H\n0.733471 0.437061 0.398300 H\n0.398300 0.733471 0.437061 H\n0.072520 0.523310 0.333124 H\n0.666876 0.572520 0.976690 H\n0.023310 0.166876 0.927480 H\n0.572520 0.976690 0.666876 H\n0.166876 0.927480 0.023310 H\n0.523310 0.333124 0.072520 H\n0.927480 0.023310 0.166876 H\n0.333124 0.072520 0.523310 H\n0.976690 0.666876 0.572520 H\n0.427480 0.476690 0.833124 H\n0.833124 0.427480 0.476690 H\n0.476690 0.833124 0.427480 H\n0.958363 0.558451 0.291735 H\n0.708265 0.458363 0.941549 H\n0.058451 0.208265 0.041637 H\n0.458363 0.941549 0.708265 H\n0.208265 0.041637 0.058451 H\n0.558451 0.291735 0.958363 H\n0.041637 0.058451 0.208265 H\n0.291735 0.958363 0.558451 H\n0.941549 0.708265 0.458363 H\n0.541637 0.441549 0.791735 H\n0.791735 0.541637 0.441549 H\n0.441549 0.791735 0.541637 H\n0.195760 0.450591 0.148799 H\n0.851201 0.695760 0.049409 H\n0.950591 0.351201 0.804240 H\n0.695760 0.049409 0.851201 H\n0.351201 0.804240 0.950591 H\n0.450591 0.148799 0.195760 H\n0.804240 0.950591 0.351201 H\n0.148799 0.195760 0.450591 H\n0.049409 0.851201 0.695760 H\n0.304240 0.549409 0.648799 H\n0.648799 0.304240 0.549409 H\n0.549409 0.648799 0.304240 H\n0.159576 0.329885 0.163072 H\n0.836928 0.659576 0.170115 H\n0.829885 0.336928 0.840424 H\n0.659576 0.170115 0.836928 H\n0.336928 0.840424 0.829885 H\n0.329885 0.163072 0.159576 H\n0.840424 0.829885 0.336928 H\n0.163072 0.159576 0.329885 H\n0.170115 0.836928 0.659576 H\n0.340424 0.670115 0.663072 H\n0.663072 0.340424 0.670115 H\n0.670115 0.663072 0.340424 H\n0.178226 0.403338 0.264925 H\n0.735075 0.678226 0.096662 H\n0.903338 0.235075 0.821774 H\n0.678226 0.096662 0.735075 H\n0.235075 0.821774 0.903338 H\n0.403338 0.264925 0.178226 H\n0.821774 0.903338 0.235075 H\n0.264925 0.178226 0.403338 H\n0.096662 0.735075 0.678226 H\n0.321774 0.596662 0.764925 H\n0.764925 0.321774 0.596662 H\n0.596662 0.764925 0.321774 H\n0.008128 0.576560 0.829502 C\n0.170498 0.508128 0.923440 C\n0.076560 0.670498 0.991872 C\n0.508128 0.923440 0.170498 C\n0.670498 0.991872 0.076560 C\n0.576560 0.829502 0.008128 C\n0.991872 0.076560 0.670498 C\n0.829502 0.008128 0.576560 C\n0.923440 0.170498 0.508128 C\n0.491872 0.423440 0.329502 C\n0.329502 0.491872 0.423440 C\n0.423440 0.329502 0.491872 C\n0.976796 0.348588 0.269971 C\n0.730029 0.476796 0.151412 C\n0.848588 0.230029 0.023204 C\n0.476796 0.151412 0.730029 C\n0.230029 0.023204 0.848588 C\n0.348588 0.269971 0.976796 C\n0.023204 0.848588 0.230029 C\n0.269971 0.976796 0.348588 C\n0.151412 0.730029 0.476796 C\n0.523204 0.651412 0.769971 C\n0.769971 0.523204 0.651412 C\n0.651412 0.769971 0.523204 C\n0.030988 0.540456 0.269394 C\n0.730606 0.530988 0.959544 C\n0.040456 0.230606 0.969012 C\n0.530988 0.959544 0.730606 C\n0.230606 0.969012 0.040456 C\n0.540456 0.269394 0.030988 C\n0.969012 0.040456 0.230606 C\n0.269394 0.030988 0.540456 C\n0.959544 0.730606 0.530988 C\n0.469012 0.459544 0.769394 C\n0.769394 0.469012 0.459544 C\n0.459544 0.769394 0.469012 C\n0.152149 0.402176 0.191480 C\n0.808520 0.652149 0.097824 C\n0.902176 0.308520 0.847851 C\n0.652149 0.097824 0.808520 C\n0.308520 0.847851 0.902176 C\n0.402176 0.191480 0.152149 C\n0.847851 0.902176 0.308520 C\n0.191480 0.152149 0.402176 C\n0.097824 0.808520 0.652149 C\n0.347851 0.597824 0.691480 C\n0.691480 0.347851 0.597824 C\n0.597824 0.691480 0.347851 C\n0.547857 0.047857 0.452143 Cl\n0.047857 0.452143 0.547857 Cl\n0.452143 0.547857 0.047857 Cl\n0.952143 0.952143 0.952143 Cl\n0.720200 0.220200 0.279800 Cl\n0.220200 0.279800 0.720200 Cl\n0.279800 0.720200 0.220200 Cl\n0.779800 0.779800 0.779800 Cl\n",
"nsites": 224,
"nelements": 5,
"elements": [
"Cu",
"P",
"H",
"C",
"Cl"
],
"chemical_system": "C-Cl-Cu-H-P",
"density": 1.1943560734216816,
"density_atomic": 0.08018687199990304,
"volume": 2793.474722399333,
"volume_molar": 7.5101330302637095,
"formula_full": "Cu8 P16 H144 C48 Cl8",
"formula_reduced": "CuP2H18C6Cl",
"formula_anonymous": "ABC2D6E18",
"energy": -1123.08974827,
"energy_per_atom": -5.0137935190625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1118.17774827,
"band_gap": 2.9917,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.007549,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.741000Z",
"spacegroup": 198
},
{
"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-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-1204623",
"created_at": "2022-09-04T14:40:52.772263Z",
"structure_string": "Na16 Zn16 P48 O144\n1.0\n0.000000 -14.442261 -0.000000\n-14.526460 0.000000 0.000000\n0.000000 0.000000 -14.469668\nNa Zn P O\n16 16 48 144\ndirect\n0.500000 0.500000 -0.000000 Na\n-0.000000 0.000000 -0.000000 Na\n-0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Na\n0.500000 0.000000 -0.000000 Na\n-0.000000 0.500000 -0.000000 Na\n-0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.500000 Na\n0.741770 0.256612 0.753136 Na\n0.758230 0.756612 0.246864 Na\n0.241770 0.743388 0.746864 Na\n0.258230 0.243388 0.253136 Na\n0.258230 0.743388 0.246864 Na\n0.241770 0.243388 0.753136 Na\n0.758230 0.256612 0.253136 Na\n0.741770 0.756612 0.746864 Na\n0.884182 0.372727 0.630947 Zn\n0.615818 0.872727 0.369053 Zn\n0.384182 0.627273 0.869053 Zn\n0.115818 0.127273 0.130947 Zn\n0.115818 0.627273 0.369053 Zn\n0.384182 0.127273 0.630947 Zn\n0.615818 0.372727 0.130947 Zn\n0.884182 0.872727 0.869053 Zn\n0.632750 0.119569 0.884123 Zn\n0.867250 0.619569 0.115877 Zn\n0.132750 0.880431 0.615877 Zn\n0.367250 0.380431 0.384123 Zn\n0.367250 0.880431 0.115877 Zn\n0.132750 0.380431 0.884123 Zn\n0.867250 0.119569 0.384123 Zn\n0.632750 0.619569 0.615877 Zn\n0.754814 0.474298 0.976556 P\n0.745186 0.974298 0.023444 P\n0.254814 0.525702 0.523444 P\n0.245186 0.025702 0.476556 P\n0.245186 0.525702 0.023444 P\n0.254814 0.025702 0.976556 P\n0.745186 0.474298 0.476556 P\n0.754814 0.974298 0.523444 P\n0.773776 0.272884 0.000920 P\n0.726224 0.772884 0.999080 P\n0.273776 0.727116 0.499080 P\n0.226224 0.227116 0.500920 P\n0.226224 0.727116 0.999080 P\n0.273776 0.227116 0.000920 P\n0.726224 0.272884 0.500920 P\n0.773776 0.772884 0.499080 P\n0.978187 0.239353 0.979317 P\n0.521813 0.739353 0.020683 P\n0.478187 0.760647 0.520683 P\n0.021812 0.260647 0.479317 P\n0.021812 0.760647 0.020683 P\n0.478187 0.260647 0.979317 P\n0.521813 0.239353 0.479317 P\n0.978187 0.739353 0.520683 P\n0.999306 0.227014 0.778365 P\n0.500694 0.727014 0.221635 P\n0.499306 0.772986 0.721635 P\n0.000694 0.272986 0.278365 P\n0.000694 0.772986 0.221635 P\n0.499306 0.272986 0.778365 P\n0.500694 0.227014 0.278365 P\n0.999306 0.727014 0.721635 P\n0.980838 0.025043 0.735898 P\n0.519162 0.525043 0.264102 P\n0.480838 0.974957 0.764102 P\n0.019162 0.474957 0.235898 P\n0.019162 0.974957 0.264102 P\n0.480838 0.474957 0.735898 P\n0.519162 0.025043 0.235898 P\n0.980838 0.525043 0.764102 P\n0.778321 0.012622 0.725615 P\n0.721679 0.512622 0.274385 P\n0.278321 0.987378 0.774385 P\n0.221679 0.487378 0.225615 P\n0.221679 0.987378 0.274385 P\n0.278321 0.487378 0.725615 P\n0.721679 0.012622 0.225615 P\n0.778321 0.512622 0.774385 P\n0.728800 0.010757 0.625561 O\n0.771200 0.510757 0.374439 O\n0.228800 0.989243 0.874439 O\n0.271200 0.489243 0.125561 O\n0.271200 0.989243 0.374439 O\n0.228800 0.489243 0.625561 O\n0.771200 0.010757 0.125561 O\n0.728800 0.510757 0.874439 O\n0.833665 0.472348 0.530620 O\n0.666335 0.972348 0.469380 O\n0.333665 0.527652 0.969380 O\n0.166335 0.027652 0.030620 O\n0.166335 0.527652 0.469380 O\n0.333665 0.027652 0.530620 O\n0.666335 0.472348 0.030620 O\n0.833665 0.972348 0.969380 O\n0.662739 0.025717 0.986863 O\n0.837261 0.525717 0.013137 O\n0.162739 0.974283 0.513137 O\n0.337261 0.474283 0.486863 O\n0.337261 0.974283 0.013137 O\n0.162739 0.474283 0.986863 O\n0.837261 0.025717 0.486863 O\n0.662739 0.525717 0.513137 O\n0.789930 0.371514 0.951655 O\n0.710070 0.871514 0.048345 O\n0.289930 0.628486 0.548345 O\n0.210070 0.128486 0.451655 O\n0.210070 0.628486 0.048345 O\n0.289930 0.128486 0.951655 O\n0.710070 0.371514 0.451655 O\n0.789930 0.871514 0.548345 O\n0.775845 0.282917 0.591572 O\n0.724155 0.782917 0.408428 O\n0.275845 0.717083 0.908428 O\n0.224155 0.217083 0.091572 O\n0.224155 0.717083 0.408428 O\n0.275845 0.217083 0.591572 O\n0.724155 0.282917 0.091572 O\n0.775845 0.782917 0.908428 O\n0.737634 0.210623 0.926827 O\n0.762366 0.710623 0.073173 O\n0.237634 0.789377 0.573173 O\n0.262366 0.289377 0.426827 O\n0.262366 0.789377 0.073173 O\n0.237634 0.289377 0.926827 O\n0.762366 0.210623 0.426827 O\n0.737634 0.710623 0.573173 O\n0.621625 0.245007 0.528319 O\n0.878375 0.745007 0.471681 O\n0.121625 0.754993 0.971681 O\n0.378375 0.254993 0.028319 O\n0.378375 0.754993 0.471681 O\n0.121625 0.254993 0.528319 O\n0.878375 0.245007 0.028319 O\n0.621625 0.745007 0.971681 O\n0.973057 0.340770 0.523244 O\n0.526943 0.840770 0.476756 O\n0.473057 0.659230 0.976756 O\n0.026943 0.159230 0.023244 O\n0.026943 0.659230 0.476756 O\n0.473057 0.159230 0.523244 O\n0.526943 0.340770 0.023244 O\n0.973057 0.840770 0.976756 O\n0.523238 0.167603 0.976755 O\n0.976762 0.667603 0.023245 O\n0.023238 0.832397 0.523245 O\n0.476762 0.332397 0.476755 O\n0.476762 0.832397 0.023245 O\n0.023238 0.332397 0.976755 O\n0.976762 0.167603 0.476755 O\n0.523238 0.667603 0.523245 O\n0.948789 0.207320 0.876048 O\n0.551211 0.707320 0.123952 O\n0.448789 0.792680 0.623952 O\n0.051211 0.292680 0.376048 O\n0.051211 0.792680 0.123952 O\n0.448789 0.292680 0.876048 O\n0.551211 0.207320 0.376048 O\n0.948789 0.707320 0.623952 O\n0.926673 0.266206 0.716017 O\n0.573327 0.766206 0.283983 O\n0.426673 0.733794 0.783983 O\n0.073327 0.233794 0.216017 O\n0.073327 0.733794 0.283983 O\n0.426673 0.233794 0.716017 O\n0.573327 0.266206 0.216017 O\n0.926673 0.766206 0.783983 O\n0.589807 0.223881 0.791996 O\n0.910193 0.723881 0.208004 O\n0.089807 0.776119 0.708004 O\n0.410193 0.276119 0.291996 O\n0.410193 0.776119 0.208004 O\n0.089807 0.276119 0.791996 O\n0.910193 0.223881 0.291996 O\n0.589807 0.723881 0.708004 O\n0.528626 0.375082 0.745529 O\n0.971374 0.875082 0.254471 O\n0.028626 0.624918 0.754471 O\n0.471374 0.124918 0.245529 O\n0.471374 0.624918 0.254471 O\n0.028626 0.124918 0.745529 O\n0.971374 0.375082 0.245529 O\n0.528626 0.875082 0.754471 O\n0.530391 0.023225 0.841060 O\n0.969609 0.523225 0.158940 O\n0.030391 0.976775 0.658940 O\n0.469609 0.476775 0.341060 O\n0.469609 0.976775 0.158940 O\n0.030391 0.476775 0.841060 O\n0.969609 0.023225 0.341060 O\n0.530391 0.523225 0.658940 O\n0.974422 0.480274 0.670472 O\n0.525578 0.980274 0.329528 O\n0.474422 0.519726 0.829528 O\n0.025578 0.019726 0.170472 O\n0.025578 0.519726 0.329528 O\n0.474422 0.019726 0.670472 O\n0.525578 0.480274 0.170472 O\n0.974422 0.980274 0.829528 O\n0.879142 0.053787 0.698689 O\n0.620858 0.553787 0.301311 O\n0.379142 0.946213 0.801311 O\n0.120858 0.446213 0.198689 O\n0.120858 0.946213 0.301311 O\n0.379142 0.446213 0.698689 O\n0.620858 0.053787 0.198689 O\n0.879142 0.553787 0.801311 O\n0.727980 0.084462 0.780252 O\n0.772020 0.584462 0.219748 O\n0.227980 0.915538 0.719748 O\n0.272020 0.415538 0.280252 O\n0.272020 0.915538 0.219748 O\n0.227980 0.415538 0.780252 O\n0.772020 0.084462 0.280252 O\n0.727980 0.584462 0.719748 O\n0.789144 0.416143 0.737851 O\n0.710856 0.916143 0.262149 O\n0.289144 0.583857 0.762149 O\n0.210856 0.083857 0.237851 O\n0.210856 0.583857 0.262149 O\n0.289144 0.083857 0.737851 O\n0.710856 0.416143 0.237851 O\n0.789144 0.916143 0.762149 O\n",
"nsites": 224,
"nelements": 4,
"elements": [
"Na",
"Zn",
"P",
"O"
],
"chemical_system": "Na-O-P-Zn",
"density": 2.8472077702781564,
"density_atomic": 0.0737894834139815,
"volume": 3035.6629378104153,
"volume_molar": 8.161245317593503,
"formula_full": "Na16 Zn16 P48 O144",
"formula_reduced": "NaZn(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -1585.15707459,
"energy_per_atom": -7.076594082991072,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1486.22907459,
"band_gap": 4.8441,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.897000Z",
"spacegroup": 61
},
{
"id": "mp-1197423",
"created_at": "2022-09-04T14:48:08.103489Z",
"structure_string": "Ta4 Si8 H144 C48 N16 Cl4\n1.0\n14.179907 0.000000 0.000000\n0.000000 11.414466 0.000000\n-11.455276 0.000000 15.406889\nTa Si H C N Cl\n4 8 144 48 16 4\ndirect\n0.180064 0.293866 0.450974 Ta\n0.180064 0.206134 0.950974 Ta\n0.819936 0.706134 0.549026 Ta\n0.819936 0.793866 0.049026 Ta\n0.433784 0.198516 0.629962 Si\n0.433784 0.301484 0.129962 Si\n0.566216 0.801484 0.370038 Si\n0.566216 0.698516 0.870038 Si\n0.241533 0.019272 0.520180 Si\n0.241533 0.480728 0.020180 Si\n0.758467 0.980728 0.479820 Si\n0.758467 0.519272 0.979820 Si\n0.492268 0.324035 0.553340 H\n0.492268 0.175965 0.053340 H\n0.507732 0.675965 0.446660 H\n0.507732 0.824035 0.946660 H\n0.602944 0.315925 0.667042 H\n0.602944 0.184075 0.167042 H\n0.397056 0.684075 0.332958 H\n0.397056 0.815925 0.832958 H\n0.479748 0.409687 0.625048 H\n0.479748 0.090313 0.125048 H\n0.520252 0.590313 0.374952 H\n0.520252 0.909687 0.874952 H\n0.884551 0.173294 0.271605 H\n0.884551 0.326706 0.771605 H\n0.115449 0.826706 0.728395 H\n0.115449 0.673294 0.228395 H\n0.005818 0.172135 0.265894 H\n0.005818 0.327865 0.765894 H\n0.994182 0.827865 0.734106 H\n0.994182 0.672135 0.234106 H\n0.894300 0.281602 0.209448 H\n0.894300 0.218398 0.709448 H\n0.105700 0.718398 0.790552 H\n0.105700 0.781602 0.290552 H\n0.290933 0.146033 0.327778 H\n0.290933 0.353967 0.827778 H\n0.709067 0.853967 0.672222 H\n0.709067 0.646033 0.172222 H\n0.365670 0.149193 0.443179 H\n0.365670 0.350807 0.943179 H\n0.634330 0.850807 0.556821 H\n0.634330 0.649193 0.056821 H\n0.392345 0.259667 0.390371 H\n0.392345 0.240333 0.890371 H\n0.607655 0.740333 0.609629 H\n0.607655 0.759667 0.109629 H\n0.514882 0.993718 0.685319 H\n0.514882 0.506282 0.185319 H\n0.485118 0.006282 0.314681 H\n0.485118 0.493718 0.814681 H\n0.625016 0.103239 0.727969 H\n0.625016 0.396761 0.227969 H\n0.374984 0.896761 0.272031 H\n0.374984 0.603239 0.772031 H\n0.557063 0.050133 0.621009 H\n0.557063 0.449867 0.121009 H\n0.442937 0.949867 0.378991 H\n0.442937 0.550133 0.878991 H\n0.359925 0.306022 0.702629 H\n0.359925 0.193978 0.202629 H\n0.640075 0.693978 0.297371 H\n0.640075 0.806022 0.797371 H\n0.511043 0.266182 0.777560 H\n0.511043 0.233818 0.277560 H\n0.488957 0.733818 0.222440 H\n0.488957 0.766182 0.722440 H\n0.398879 0.160190 0.741842 H\n0.398879 0.339810 0.241842 H\n0.601121 0.839810 0.258158 H\n0.601121 0.660190 0.758158 H\n0.885288 0.439820 0.276553 H\n0.885288 0.060180 0.776553 H\n0.114712 0.560180 0.723447 H\n0.114712 0.939820 0.223447 H\n0.976068 0.455839 0.392012 H\n0.976068 0.044161 0.892012 H\n0.023932 0.544161 0.607988 H\n0.023932 0.955839 0.107988 H\n0.863146 0.348492 0.341106 H\n0.863146 0.151508 0.841106 H\n0.136854 0.651508 0.658894 H\n0.136854 0.848492 0.158894 H\n0.239321 0.386318 0.288655 H\n0.239321 0.113682 0.788655 H\n0.760679 0.613682 0.711345 H\n0.760679 0.886318 0.211345 H\n0.103539 0.393151 0.275440 H\n0.103539 0.106849 0.775440 H\n0.896461 0.606849 0.724560 H\n0.896461 0.893151 0.224560 H\n0.136905 0.270794 0.234788 H\n0.136905 0.229206 0.734788 H\n0.863095 0.729206 0.765212 H\n0.863095 0.770794 0.265212 H\n0.309980 0.933995 0.436815 H\n0.309980 0.566005 0.936815 H\n0.690020 0.066005 0.563185 H\n0.690020 0.433995 0.063185 H\n0.275581 0.824461 0.484110 H\n0.275581 0.675539 0.984110 H\n0.724419 0.175539 0.515890 H\n0.724419 0.324461 0.015890 H\n0.411934 0.899734 0.549038 H\n0.411934 0.600266 0.049038 H\n0.588066 0.100266 0.450962 H\n0.588066 0.399734 0.950962 H\n0.344733 0.962457 0.677511 H\n0.344733 0.537543 0.177511 H\n0.655267 0.037543 0.322489 H\n0.655267 0.462457 0.822489 H\n0.217823 0.876301 0.604827 H\n0.217823 0.623699 0.104827 H\n0.782177 0.123699 0.395173 H\n0.782177 0.376301 0.895173 H\n0.201991 0.020832 0.631078 H\n0.201991 0.479168 0.131078 H\n0.798009 0.979168 0.368922 H\n0.798009 0.520832 0.868922 H\n0.026993 0.072901 0.430463 H\n0.026993 0.427099 0.930463 H\n0.973007 0.927099 0.569537 H\n0.973007 0.572901 0.069537 H\n0.051420 0.921218 0.427030 H\n0.051420 0.578782 0.927030 H\n0.948580 0.078782 0.572970 H\n0.948580 0.421218 0.072970 H\n0.067295 0.020389 0.363544 H\n0.067295 0.479611 0.863544 H\n0.932705 0.979611 0.636456 H\n0.932705 0.520389 0.136456 H\n0.242527 0.595015 0.413048 H\n0.242527 0.904985 0.913048 H\n0.757473 0.404985 0.586952 H\n0.757473 0.095015 0.086952 H\n0.328611 0.469178 0.429028 H\n0.328611 0.030822 0.929028 H\n0.671389 0.530822 0.570972 H\n0.671389 0.969178 0.070972 H\n0.377360 0.568186 0.516270 H\n0.377360 0.931814 0.016270 H\n0.622640 0.431814 0.483730 H\n0.622640 0.068186 0.983730 H\n0.299589 0.577351 0.588494 H\n0.299589 0.922649 0.088494 H\n0.700411 0.422649 0.411506 H\n0.700411 0.077351 0.911506 H\n0.174230 0.493907 0.559957 H\n0.174230 0.006093 0.059957 H\n0.825770 0.506093 0.440043 H\n0.825770 0.993907 0.940043 H\n0.157772 0.611181 0.492101 H\n0.157772 0.888819 0.992101 H\n0.842228 0.388819 0.507899 H\n0.842228 0.111181 0.007899 H\n0.507510 0.324545 0.616494 C\n0.507510 0.175455 0.116494 C\n0.492490 0.675455 0.383506 C\n0.492490 0.824545 0.883506 C\n0.946742 0.229166 0.269729 C\n0.946742 0.270834 0.769729 C\n0.053258 0.770834 0.730271 C\n0.053258 0.729166 0.230271 C\n0.324712 0.203021 0.384642 C\n0.324712 0.296979 0.884642 C\n0.675288 0.796979 0.615358 C\n0.675288 0.703021 0.115358 C\n0.540987 0.073175 0.668674 C\n0.540987 0.426825 0.168674 C\n0.459013 0.926825 0.331326 C\n0.459013 0.573175 0.831326 C\n0.424159 0.236133 0.721168 C\n0.424159 0.263867 0.221168 C\n0.575841 0.763867 0.278832 C\n0.575841 0.736133 0.778832 C\n0.931015 0.391935 0.338807 C\n0.931015 0.108065 0.838807 C\n0.068985 0.608065 0.661193 C\n0.068985 0.891935 0.161193 C\n0.173499 0.334253 0.288532 C\n0.173499 0.165747 0.788532 C\n0.826501 0.665747 0.711468 C\n0.826501 0.834253 0.211468 C\n0.318332 0.910274 0.495774 C\n0.318332 0.589726 0.995774 C\n0.681668 0.089726 0.504226 C\n0.681668 0.410274 0.004226 C\n0.253871 0.965901 0.618383 C\n0.253871 0.534099 0.118383 C\n0.746129 0.034099 0.381617 C\n0.746129 0.465901 0.881617 C\n0.081665 0.009806 0.426055 C\n0.081665 0.490194 0.926055 C\n0.918335 0.990194 0.573945 C\n0.918335 0.509806 0.073945 C\n0.299561 0.525030 0.459208 C\n0.299561 0.974970 0.959208 C\n0.700439 0.474970 0.540792 C\n0.700439 0.025030 0.040792 C\n0.215552 0.538517 0.534184 C\n0.215552 0.961483 0.034184 C\n0.784448 0.461483 0.465816 C\n0.784448 0.038517 0.965816 C\n0.229451 0.273450 0.371731 N\n0.229451 0.226550 0.871731 N\n0.770549 0.726550 0.628269 N\n0.770549 0.773450 0.128269 N\n0.011613 0.306430 0.344393 N\n0.011613 0.193570 0.844393 N\n0.988387 0.693570 0.655607 N\n0.988387 0.806430 0.155607 N\n0.238094 0.458219 0.485960 N\n0.238094 0.041781 0.985960 N\n0.761906 0.541781 0.514040 N\n0.761906 0.958219 0.014040 N\n0.294188 0.164508 0.532070 N\n0.294188 0.335492 0.032070 N\n0.705812 0.835492 0.467930 N\n0.705812 0.664508 0.967930 N\n0.099276 0.292424 0.536166 Cl\n0.099276 0.207576 0.036166 Cl\n0.900724 0.707576 0.463834 Cl\n0.900724 0.792424 0.963834 Cl\n",
"nsites": 224,
"nelements": 6,
"elements": [
"Ta",
"Si",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Si-Ta",
"density": 1.3557947870462188,
"density_atomic": 0.08982641833864165,
"volume": 2493.698447994774,
"volume_molar": 6.704197797686638,
"formula_full": "Ta4 Si8 H144 C48 N16 Cl4",
"formula_reduced": "TaSi2H36C12N4Cl",
"formula_anonymous": "ABC2D4E12F36",
"energy": -1218.7082119,
"energy_per_atom": -5.440661660267857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1216.2522119,
"band_gap": 2.619,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1617628,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.109000Z",
"spacegroup": 14
},
{
"id": "mp-1194812",
"created_at": "2022-09-04T14:41:11.870465Z",
"structure_string": "Fe12 H84 C48 N6 O72\n1.0\n-7.263509 -12.582674 0.000909\n7.265160 -12.583627 0.000000\n-0.000334 -8.389277 14.046597\nFe H C N O\n12 84 48 6 72\ndirect\n0.499994 0.500037 0.499942 Fe\n0.999994 0.000027 0.999942 Fe\n0.336059 0.336044 0.991824 Fe\n0.836059 0.836072 0.491824 Fe\n0.663923 0.663936 0.008206 Fe\n0.163923 0.163935 0.508206 Fe\n0.249982 0.923625 0.249970 Fe\n0.923525 0.576429 0.250044 Fe\n0.576460 0.249961 0.249951 Fe\n0.749982 0.076421 0.749970 Fe\n0.076460 0.423627 0.749951 Fe\n0.423525 0.750001 0.750044 Fe\n0.634803 0.875079 0.342668 H\n0.875078 0.147457 0.342673 H\n0.147448 0.634795 0.342676 H\n0.134803 0.647450 0.842668 H\n0.647448 0.375082 0.842676 H\n0.375078 0.134792 0.842673 H\n0.365195 0.124920 0.657337 H\n0.124921 0.852542 0.657332 H\n0.852553 0.365203 0.657329 H\n0.865195 0.352548 0.157337 H\n0.352553 0.624915 0.157329 H\n0.624921 0.865205 0.157332 H\n0.349626 0.096685 0.085696 H\n0.096682 0.467989 0.085689 H\n0.468006 0.349599 0.085708 H\n0.849626 0.967993 0.585696 H\n0.968006 0.596686 0.585708 H\n0.596682 0.849640 0.585689 H\n0.650345 0.903304 0.914327 H\n0.903314 0.532017 0.914323 H\n0.532001 0.650388 0.914300 H\n0.150345 0.032024 0.414327 H\n0.032001 0.403312 0.414300 H\n0.403314 0.150346 0.414323 H\n0.075054 0.818971 0.381429 H\n0.818951 0.724572 0.381443 H\n0.724546 0.075049 0.381425 H\n0.575054 0.224547 0.881429 H\n0.224546 0.318979 0.881425 H\n0.318951 0.575035 0.881443 H\n0.924973 0.181036 0.618558 H\n0.181055 0.275418 0.618552 H\n0.275446 0.924959 0.618572 H\n0.424973 0.775433 0.118558 H\n0.775446 0.681022 0.118572 H\n0.681055 0.424975 0.118552 H\n0.401336 0.743071 0.388765 H\n0.743101 0.466822 0.388748 H\n0.466825 0.401340 0.388764 H\n0.901336 0.966827 0.888765 H\n0.966825 0.243070 0.888764 H\n0.243101 0.901328 0.888748 H\n0.598672 0.256909 0.611248 H\n0.256890 0.533174 0.611258 H\n0.533180 0.598663 0.611239 H\n0.098672 0.033171 0.111248 H\n0.033180 0.756919 0.111239 H\n0.756890 0.098679 0.111258 H\n0.523831 0.044289 0.247239 H\n0.044297 0.184637 0.247239 H\n0.184628 0.523828 0.247263 H\n0.023831 0.684640 0.747239 H\n0.684628 0.544280 0.747263 H\n0.544297 0.023827 0.747239 H\n0.476168 0.955713 0.752759 H\n0.955714 0.815363 0.752749 H\n0.815372 0.476170 0.752735 H\n0.976168 0.315360 0.252759 H\n0.315372 0.455723 0.252735 H\n0.455714 0.976174 0.252749 H\n0.566847 0.801998 0.340460 H\n0.801978 0.290699 0.340468 H\n0.290705 0.566847 0.340459 H\n0.066847 0.790695 0.840460 H\n0.790705 0.301990 0.840459 H\n0.301978 0.066854 0.840468 H\n0.433155 0.197994 0.659546 H\n0.198015 0.709299 0.659538 H\n0.709296 0.433156 0.659548 H\n0.933155 0.209305 0.159546 H\n0.209296 0.698000 0.159548 H\n0.698015 0.933147 0.159538 H\n0.490274 0.906781 0.400854 H\n0.906782 0.202091 0.400847 H\n0.202084 0.490281 0.400851 H\n0.990274 0.702091 0.900854 H\n0.702084 0.406783 0.900851 H\n0.406782 0.990281 0.900847 H\n0.509729 0.093211 0.599156 H\n0.093212 0.797905 0.599163 H\n0.797912 0.509719 0.599158 H\n0.009729 0.297904 0.099156 H\n0.297912 0.593210 0.099158 H\n0.593212 0.009721 0.099163 H\n0.261054 0.147666 0.111335 C\n0.147623 0.479954 0.111340 C\n0.479938 0.261056 0.111321 C\n0.761054 0.979945 0.611335 C\n0.979938 0.647685 0.611321 C\n0.647623 0.761083 0.611340 C\n0.738906 0.852353 0.888677 C\n0.852386 0.520053 0.888663 C\n0.520057 0.738933 0.888675 C\n0.238906 0.020064 0.388677 C\n0.020057 0.352334 0.388675 C\n0.352386 0.238898 0.388663 C\n0.026363 0.908034 0.376472 C\n0.908021 0.689158 0.376473 C\n0.689123 0.026361 0.376472 C\n0.526363 0.189131 0.876472 C\n0.189123 0.408043 0.876472 C\n0.408021 0.526348 0.876473 C\n0.973655 0.091971 0.623536 C\n0.091987 0.310830 0.623529 C\n0.310866 0.973643 0.623534 C\n0.473655 0.810837 0.123536 C\n0.810866 0.591957 0.123534 C\n0.591987 0.473654 0.123529 C\n0.361584 0.700193 0.381449 C\n0.700248 0.556773 0.381425 C\n0.556775 0.361604 0.381459 C\n0.861584 0.056774 0.881449 C\n0.056775 0.200162 0.881459 C\n0.200248 0.861554 0.881425 C\n0.638436 0.299777 0.618555 C\n0.299736 0.443221 0.618586 C\n0.443228 0.638406 0.618550 C\n0.138436 0.943232 0.118555 C\n0.943228 0.799816 0.118550 C\n0.799736 0.138458 0.118586 C\n0.558144 0.881718 0.339473 C\n0.881707 0.220665 0.339478 C\n0.220669 0.558142 0.339475 C\n0.058144 0.720665 0.839473 C\n0.720669 0.381714 0.839475 C\n0.381707 0.058150 0.839478 C\n0.441854 0.118275 0.660535 C\n0.118289 0.779336 0.660528 C\n0.779333 0.441855 0.660533 C\n0.941854 0.279336 0.160535 C\n0.279333 0.618279 0.160533 C\n0.618289 0.941847 0.160528 C\n0.532395 0.967603 0.250006 N\n0.967602 0.250002 0.250003 N\n0.250000 0.532395 0.250004 N\n0.032395 0.749996 0.750006 N\n0.750000 0.467600 0.750004 N\n0.467602 0.032393 0.750003 N\n0.195638 0.098957 0.172035 O\n0.098804 0.533376 0.172064 O\n0.533364 0.195606 0.172032 O\n0.695638 0.033370 0.672035 O\n0.033364 0.598998 0.672032 O\n0.598804 0.695755 0.672064 O\n0.804226 0.901206 0.827945 O\n0.901258 0.466632 0.827928 O\n0.466624 0.804337 0.827971 O\n0.304226 0.966623 0.327945 O\n0.966624 0.401068 0.327971 O\n0.401257 0.304183 0.327928 O\n0.288960 0.756499 0.337475 O\n0.756591 0.617047 0.337443 O\n0.617098 0.288950 0.337489 O\n0.788960 0.117066 0.837475 O\n0.117098 0.256463 0.837489 O\n0.256591 0.788919 0.837443 O\n0.711097 0.243389 0.662563 O\n0.243363 0.382957 0.662579 O\n0.382922 0.711060 0.662528 O\n0.211097 0.882950 0.162563 O\n0.882922 0.743490 0.162528 O\n0.743363 0.211101 0.162579 O\n0.076627 0.973670 0.335606 O\n0.973633 0.614129 0.335597 O\n0.614087 0.076624 0.335604 O\n0.576627 0.114096 0.835606 O\n0.114087 0.473685 0.835604 O\n0.473633 0.576641 0.835597 O\n0.923349 0.026387 0.664407 O\n0.026393 0.385854 0.664410 O\n0.385889 0.923369 0.664406 O\n0.423349 0.885858 0.164407 O\n0.885889 0.526336 0.164406 O\n0.526393 0.423343 0.164410 O\n0.392559 0.594985 0.418468 O\n0.595047 0.594020 0.418432 O\n0.593979 0.392579 0.418478 O\n0.892559 0.093988 0.918468 O\n0.093979 0.094964 0.918478 O\n0.095047 0.892501 0.918432 O\n0.607493 0.404938 0.581581 O\n0.404927 0.405969 0.581597 O\n0.406012 0.607433 0.581549 O\n0.107493 0.905988 0.081581 O\n0.906012 0.905005 0.081549 O\n0.904927 0.107508 0.081597 O\n0.920780 0.938733 0.412908 O\n0.938727 0.727573 0.412917 O\n0.727565 0.920798 0.412909 O\n0.420780 0.227579 0.912908 O\n0.227565 0.438728 0.912909 O\n0.438727 0.420782 0.912917 O\n0.079245 0.061263 0.587072 O\n0.061272 0.272430 0.587075 O\n0.272437 0.079213 0.587077 O\n0.579245 0.772419 0.087072 O\n0.772437 0.561274 0.087077 O\n0.561272 0.579223 0.087075 O\n0.230084 0.252930 0.077987 O\n0.252897 0.439038 0.078012 O\n0.438974 0.230118 0.077973 O\n0.730084 0.938999 0.577987 O\n0.938974 0.752935 0.577973 O\n0.752897 0.730053 0.578012 O\n0.769953 0.747104 0.921977 O\n0.747113 0.560952 0.921975 O\n0.561022 0.769894 0.922009 O\n0.269953 0.060966 0.421977 O\n0.061022 0.247075 0.422009 O\n0.247113 0.269960 0.421975 O\n",
"nsites": 222,
"nelements": 5,
"elements": [
"Fe",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Fe-H-N-O",
"density": 1.6601667751498195,
"density_atomic": 0.08645219089620974,
"volume": 2567.8932794950483,
"volume_molar": 6.965862516115857,
"formula_full": "Fe12 H84 C48 N6 O72",
"formula_reduced": "Fe2H14C8NO12",
"formula_anonymous": "AB2C8D12E14",
"energy": -1456.2614094,
"energy_per_atom": -6.5597360783783785,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1377.5594094,
"band_gap": 1.6743,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 54.0001938,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.835000Z",
"spacegroup": 167
},
{
"id": "mp-1196440",
"created_at": "2022-09-04T14:41:20.142106Z",
"structure_string": "Zn4 Si16 H140 C52 Cl4 O4\n1.0\n-9.793321 0.000000 2.649780\n-0.072414 0.000000 -13.365889\n0.000000 -21.645581 0.000000\nZn Si H C Cl O\n4 16 140 52 4 4\ndirect\n0.423100 0.423090 0.562164 Zn\n0.923100 0.923090 0.937836 Zn\n0.576900 0.576910 0.437836 Zn\n0.076900 0.076910 0.062164 Zn\n0.389741 0.268896 0.622705 Si\n0.889741 0.768896 0.877295 Si\n0.610259 0.731104 0.377295 Si\n0.110259 0.231104 0.122705 Si\n0.609685 0.245750 0.640519 Si\n0.109685 0.745750 0.859481 Si\n0.390315 0.754250 0.359481 Si\n0.890315 0.254250 0.140519 Si\n0.288575 0.280875 0.720143 Si\n0.788575 0.780875 0.779857 Si\n0.711425 0.719125 0.279857 Si\n0.211425 0.219125 0.220143 Si\n0.257300 0.129389 0.564664 Si\n0.757300 0.629389 0.935336 Si\n0.742700 0.870611 0.435336 Si\n0.242700 0.370611 0.064664 Si\n0.561270 0.051362 0.638917 H\n0.061270 0.551362 0.861083 H\n0.438730 0.948638 0.361083 H\n0.938730 0.448638 0.138917 H\n0.562333 0.097000 0.716197 H\n0.062333 0.597000 0.783803 H\n0.437667 0.903000 0.283803 H\n0.937667 0.403000 0.216197 H\n0.718543 0.110537 0.675523 H\n0.218543 0.610537 0.824477 H\n0.281457 0.889463 0.324477 H\n0.781457 0.389463 0.175523 H\n0.670111 0.208903 0.531394 H\n0.170111 0.708903 0.968606 H\n0.329888 0.791097 0.468606 H\n0.829889 0.291097 0.031394 H\n0.816571 0.254777 0.578770 H\n0.316571 0.754777 0.921230 H\n0.183429 0.745223 0.421230 H\n0.683429 0.245223 0.078770 H\n0.727644 0.343422 0.548736 H\n0.227644 0.843422 0.951264 H\n0.272356 0.656578 0.451264 H\n0.772356 0.156578 0.048736 H\n0.657520 0.336576 0.743578 H\n0.157520 0.836576 0.756422 H\n0.342480 0.663424 0.256422 H\n0.842480 0.163424 0.243578 H\n0.719209 0.423032 0.681377 H\n0.219209 0.923032 0.818623 H\n0.280791 0.576968 0.318623 H\n0.780791 0.076968 0.181377 H\n0.809154 0.330731 0.704118 H\n0.309154 0.830731 0.795882 H\n0.190846 0.669269 0.295882 H\n0.690846 0.169269 0.204118 H\n0.427775 0.190734 0.785814 H\n0.927775 0.690734 0.714186 H\n0.572225 0.809266 0.214186 H\n0.072225 0.309266 0.285814 H\n0.272274 0.102829 0.763098 H\n0.772274 0.602829 0.736902 H\n0.727726 0.897171 0.236902 H\n0.227726 0.397171 0.263098 H\n0.272222 0.195256 0.822143 H\n0.772222 0.695256 0.677857 H\n0.727778 0.804744 0.177857 H\n0.227778 0.304744 0.322143 H\n0.469713 0.430978 0.762131 H\n0.969713 0.930978 0.737869 H\n0.530287 0.569022 0.237869 H\n0.030287 0.069022 0.262131 H\n0.311274 0.413316 0.801634 H\n0.811274 0.913316 0.698366 H\n0.688726 0.586684 0.198366 H\n0.188726 0.086684 0.301634 H\n0.334373 0.473515 0.727494 H\n0.834373 0.973515 0.772506 H\n0.665627 0.526485 0.272506 H\n0.165627 0.026485 0.227494 H\n0.043995 0.184652 0.698694 H\n0.543995 0.684652 0.801306 H\n0.956005 0.815348 0.301306 H\n0.456005 0.315348 0.198694 H\n0.068591 0.320438 0.688354 H\n0.568591 0.820438 0.811646 H\n0.931409 0.679562 0.311646 H\n0.431409 0.179562 0.188354 H\n0.061650 0.267576 0.764171 H\n0.561650 0.767576 0.735829 H\n0.938350 0.732424 0.235829 H\n0.438350 0.232424 0.264171 H\n0.026843 0.163802 0.581847 H\n0.526843 0.663802 0.918153 H\n0.973157 0.836198 0.418153 H\n0.473157 0.336198 0.081847 H\n0.031861 0.089386 0.514049 H\n0.531861 0.589386 0.985951 H\n0.968139 0.910614 0.485951 H\n0.468139 0.410614 0.014049 H\n0.105487 0.225140 0.513099 H\n0.605487 0.725140 0.986901 H\n0.894513 0.774860 0.486901 H\n0.394513 0.274860 0.013099 H\n0.161503 0.000914 0.649536 H\n0.661503 0.500914 0.850464 H\n0.838497 0.999086 0.350464 H\n0.338497 0.499086 0.149536 H\n0.310963 0.976622 0.616575 H\n0.810963 0.476622 0.883425 H\n0.689037 0.023378 0.383425 H\n0.189037 0.523378 0.116575 H\n0.153898 0.941701 0.575510 H\n0.653898 0.441701 0.924490 H\n0.846102 0.058299 0.424490 H\n0.346102 0.558299 0.075510 H\n0.366430 0.178845 0.460971 H\n0.866430 0.678845 0.039029 H\n0.633570 0.821155 0.539029 H\n0.133570 0.321155 0.960971 H\n0.274250 0.046269 0.464570 H\n0.774250 0.546269 0.035430 H\n0.725750 0.953731 0.535430 H\n0.225750 0.453731 0.964570 H\n0.439319 0.086682 0.498433 H\n0.939319 0.586682 0.001567 H\n0.560681 0.913318 0.501567 H\n0.060681 0.413318 0.998433 H\n0.097425 0.419629 0.591716 H\n0.597425 0.919629 0.908284 H\n0.902575 0.580371 0.408284 H\n0.402575 0.080371 0.091716 H\n0.128941 0.497910 0.524013 H\n0.628941 0.997910 0.975987 H\n0.871059 0.502090 0.475987 H\n0.371059 0.002090 0.024013 H\n0.010772 0.543124 0.645748 H\n0.510772 0.043124 0.854252 H\n0.989228 0.456876 0.354252 H\n0.489228 0.956876 0.145748 H\n0.002712 0.601770 0.573379 H\n0.502712 0.101770 0.926621 H\n0.997288 0.398230 0.426621 H\n0.497288 0.898230 0.073379 H\n0.182347 0.689112 0.674048 H\n0.682347 0.189112 0.825952 H\n0.817653 0.310888 0.325952 H\n0.317653 0.810888 0.174048 H\n0.192640 0.738996 0.598187 H\n0.692640 0.238996 0.901813 H\n0.807360 0.261004 0.401813 H\n0.307360 0.761004 0.098187 H\n0.390744 0.682939 0.580240 H\n0.890744 0.182939 0.919760 H\n0.609256 0.317061 0.419760 H\n0.109256 0.817061 0.080240 H\n0.381457 0.632955 0.656818 H\n0.881457 0.132955 0.843182 H\n0.618543 0.367045 0.343182 H\n0.118543 0.867045 0.156818 H\n0.611448 0.113405 0.670787 C\n0.111448 0.613405 0.829213 C\n0.388552 0.886595 0.329213 C\n0.888552 0.386595 0.170787 C\n0.714989 0.265157 0.567429 C\n0.214989 0.765157 0.932571 C\n0.285011 0.734843 0.432571 C\n0.785011 0.234843 0.067429 C\n0.706943 0.343523 0.698045 C\n0.206943 0.843523 0.801955 C\n0.293057 0.656477 0.301955 C\n0.793057 0.156477 0.198045 C\n0.318826 0.182717 0.777703 C\n0.818826 0.682717 0.722297 C\n0.681174 0.817283 0.222297 C\n0.181174 0.317283 0.277703 C\n0.358762 0.412590 0.755864 C\n0.858762 0.912590 0.744136 C\n0.641238 0.587410 0.244136 C\n0.141237 0.087410 0.255864 C\n0.097387 0.261064 0.716479 C\n0.597387 0.761064 0.783521 C\n0.902613 0.738936 0.283521 C\n0.402613 0.238936 0.216479 C\n0.089404 0.155222 0.541777 C\n0.589404 0.655222 0.958223 C\n0.910596 0.844778 0.458223 C\n0.410596 0.344778 0.041777 C\n0.217602 0.000559 0.606195 C\n0.717602 0.500559 0.893805 C\n0.782398 0.999441 0.393805 C\n0.282398 0.499441 0.106195 C\n0.344246 0.109404 0.490195 C\n0.844246 0.609403 0.009805 C\n0.655754 0.890597 0.509805 C\n0.155754 0.390597 0.990195 C\n0.138698 0.499123 0.574848 C\n0.638698 0.999123 0.925152 C\n0.861302 0.500877 0.425152 C\n0.361302 0.000877 0.074848 C\n0.072325 0.577375 0.605473 C\n0.572325 0.077375 0.894527 C\n0.927675 0.422625 0.394527 C\n0.427675 0.922625 0.105473 C\n0.191521 0.669228 0.625151 C\n0.691521 0.169228 0.874849 C\n0.808479 0.330772 0.374849 C\n0.308479 0.830772 0.125151 C\n0.322591 0.634176 0.614323 C\n0.822591 0.134176 0.885677 C\n0.677409 0.365824 0.385677 C\n0.177409 0.865824 0.114323 C\n0.622206 0.564389 0.547618 Cl\n0.122206 0.064389 0.952382 Cl\n0.377794 0.435611 0.452382 Cl\n0.877794 0.935611 0.047618 Cl\n0.281948 0.528149 0.591588 O\n0.781948 0.028149 0.908412 O\n0.718052 0.471851 0.408412 O\n0.218052 0.971851 0.091588 O\n",
"nsites": 220,
"nelements": 6,
"elements": [
"Zn",
"Si",
"H",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-O-Si-Zn",
"density": 0.9846143639488173,
"density_atomic": 0.07753350676374027,
"volume": 2837.482904912104,
"volume_molar": 7.767146117033813,
"formula_full": "Zn4 Si16 H140 C52 Cl4 O4",
"formula_reduced": "ZnSi4H35C13ClO",
"formula_anonymous": "ABCD4E13F35",
"energy": -1126.99329558,
"energy_per_atom": -5.122696798090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1124.24529558,
"band_gap": 3.7664,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0076411,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:17.344000Z",
"spacegroup": 14
},
{
"id": "mp-1196552",
"created_at": "2022-09-04T14:45:43.441208Z",
"structure_string": "H104 Os4 C24 S24 Br12 N48 O4\n1.0\n11.673583 0.000000 0.000000\n0.000000 20.740237 0.000000\n0.000000 0.000000 12.309209\nH Os C S Br N O\n104 4 24 24 12 48 4\ndirect\n0.719403 0.282343 0.799095 H\n0.780597 0.217657 0.799095 H\n0.280597 0.782343 0.700905 H\n0.219403 0.717657 0.700905 H\n0.280597 0.717657 0.200905 H\n0.219403 0.782343 0.200905 H\n0.719403 0.217657 0.299095 H\n0.780597 0.282343 0.299095 H\n0.454680 0.131758 0.386079 H\n0.045320 0.368242 0.386079 H\n0.545320 0.631758 0.113921 H\n0.954680 0.868242 0.113921 H\n0.545320 0.868242 0.613921 H\n0.954680 0.631758 0.613921 H\n0.454680 0.368242 0.886079 H\n0.045320 0.131758 0.886079 H\n0.456970 0.216079 0.398689 H\n0.043030 0.283921 0.398689 H\n0.543030 0.716079 0.101311 H\n0.956970 0.783921 0.101311 H\n0.543030 0.783921 0.601311 H\n0.956970 0.716079 0.601311 H\n0.456970 0.283921 0.898689 H\n0.043030 0.216079 0.898689 H\n0.646793 0.216408 0.624054 H\n0.853207 0.283592 0.624054 H\n0.353207 0.716408 0.875946 H\n0.146793 0.783592 0.875946 H\n0.353207 0.783592 0.375946 H\n0.146793 0.716408 0.375946 H\n0.646793 0.283592 0.124054 H\n0.853207 0.216408 0.124054 H\n0.582823 0.264626 0.521329 H\n0.917177 0.235374 0.521329 H\n0.417177 0.764626 0.978671 H\n0.082823 0.735374 0.978671 H\n0.417177 0.735374 0.478671 H\n0.082823 0.764626 0.478671 H\n0.582823 0.235374 0.021329 H\n0.917177 0.264626 0.021329 H\n0.852792 0.858665 0.482353 H\n0.647208 0.641335 0.482353 H\n0.147208 0.358665 0.017647 H\n0.352792 0.141335 0.017647 H\n0.147208 0.141335 0.517647 H\n0.352792 0.358665 0.517647 H\n0.852792 0.641335 0.982353 H\n0.647208 0.858665 0.982353 H\n0.819417 0.821360 0.357424 H\n0.680583 0.678640 0.357424 H\n0.180583 0.321360 0.142576 H\n0.319417 0.178640 0.142576 H\n0.180583 0.178640 0.642576 H\n0.319417 0.321360 0.642576 H\n0.819417 0.678640 0.857424 H\n0.680583 0.821360 0.857424 H\n0.578711 0.916202 0.298396 H\n0.921289 0.583798 0.298396 H\n0.421289 0.416202 0.201604 H\n0.078711 0.083798 0.201604 H\n0.421289 0.083798 0.701604 H\n0.078711 0.416202 0.701604 H\n0.578711 0.583798 0.798396 H\n0.921289 0.916202 0.798396 H\n0.665600 0.850790 0.258810 H\n0.834400 0.649210 0.258810 H\n0.334400 0.350790 0.241190 H\n0.165600 0.149210 0.241190 H\n0.334400 0.149210 0.741190 H\n0.165600 0.350790 0.741190 H\n0.665600 0.649210 0.758810 H\n0.834400 0.850790 0.758810 H\n0.278508 0.953343 0.625120 H\n0.221492 0.546657 0.625120 H\n0.721492 0.453343 0.874880 H\n0.778508 0.046657 0.874880 H\n0.721492 0.046657 0.374880 H\n0.778508 0.453343 0.374880 H\n0.278508 0.546657 0.125120 H\n0.221492 0.953343 0.125120 H\n0.219952 0.918419 0.740861 H\n0.280048 0.581581 0.740861 H\n0.780048 0.418419 0.759139 H\n0.719952 0.081581 0.759139 H\n0.780048 0.081581 0.259139 H\n0.719952 0.418419 0.259139 H\n0.219952 0.581581 0.240861 H\n0.280048 0.918419 0.240861 H\n0.478469 0.924738 0.893302 H\n0.021531 0.575262 0.893302 H\n0.521531 0.424738 0.606698 H\n0.978469 0.075262 0.606698 H\n0.521531 0.075262 0.106698 H\n0.978469 0.424738 0.106698 H\n0.478469 0.575262 0.393302 H\n0.021531 0.924738 0.393302 H\n0.335116 0.905906 0.900059 H\n0.164884 0.594094 0.900059 H\n0.664884 0.405906 0.599941 H\n0.835116 0.094094 0.599941 H\n0.664884 0.094094 0.099941 H\n0.835116 0.405906 0.099941 H\n0.335116 0.594094 0.400059 H\n0.164884 0.905906 0.400059 H\n0.500000 0.000000 0.500000 Os\n0.000000 0.500000 0.500000 Os\n0.500000 0.500000 0.000000 Os\n0.000000 0.000000 0.000000 Os\n0.558041 0.166746 0.506759 C\n0.941959 0.333254 0.506759 C\n0.441959 0.666746 0.993241 C\n0.058041 0.833254 0.993241 C\n0.441959 0.833254 0.493241 C\n0.058041 0.666746 0.493241 C\n0.558041 0.333254 0.006759 C\n0.941959 0.166746 0.006759 C\n0.713681 0.895514 0.399166 C\n0.786319 0.604486 0.399166 C\n0.286319 0.395514 0.100834 C\n0.213681 0.104486 0.100834 C\n0.286319 0.104486 0.600834 C\n0.213681 0.395514 0.600834 C\n0.713681 0.604486 0.899166 C\n0.786319 0.895514 0.899166 C\n0.390575 0.942637 0.751995 C\n0.109425 0.557363 0.751995 C\n0.609425 0.442637 0.748005 C\n0.890575 0.057363 0.748005 C\n0.609425 0.057363 0.248005 C\n0.890575 0.442637 0.248005 C\n0.390575 0.557363 0.251995 C\n0.109425 0.942637 0.251995 C\n0.603173 0.092761 0.557795 S\n0.896827 0.407239 0.557795 S\n0.396827 0.592761 0.942205 S\n0.103173 0.907239 0.942205 S\n0.396827 0.907239 0.442205 S\n0.103173 0.592761 0.442205 S\n0.603173 0.407239 0.057795 S\n0.896827 0.092761 0.057795 S\n0.686151 0.951499 0.501358 S\n0.813849 0.548501 0.501358 S\n0.313849 0.451499 0.998642 S\n0.186151 0.048501 0.998642 S\n0.313849 0.048501 0.498642 S\n0.186151 0.451499 0.498642 S\n0.686151 0.548501 0.001358 S\n0.813849 0.951499 0.001358 S\n0.512266 0.973993 0.692150 S\n0.987734 0.526007 0.692150 S\n0.487734 0.473993 0.807850 S\n0.012266 0.026007 0.807850 S\n0.487734 0.026007 0.307850 S\n0.012266 0.473993 0.307850 S\n0.512266 0.526007 0.192150 S\n0.987734 0.973993 0.192150 S\n0.250000 0.250000 0.297221 Br\n0.750000 0.750000 0.202779 Br\n0.750000 0.750000 0.702779 Br\n0.250000 0.250000 0.797221 Br\n0.547880 0.349599 0.408107 Br\n0.952120 0.150401 0.408107 Br\n0.452120 0.849599 0.091893 Br\n0.047880 0.650401 0.091893 Br\n0.452120 0.650401 0.591893 Br\n0.047880 0.849599 0.591893 Br\n0.547880 0.150401 0.908107 Br\n0.952120 0.349599 0.908107 Br\n0.487976 0.171976 0.422084 N\n0.012024 0.328024 0.422084 N\n0.512024 0.671976 0.077916 N\n0.987976 0.828024 0.077916 N\n0.512024 0.828024 0.577916 N\n0.987976 0.671976 0.577916 N\n0.487976 0.328024 0.922084 N\n0.012024 0.171976 0.922084 N\n0.598184 0.219549 0.555387 N\n0.901816 0.280451 0.555387 N\n0.401816 0.719549 0.944613 N\n0.098184 0.780451 0.944613 N\n0.401816 0.780451 0.444613 N\n0.098184 0.719549 0.444613 N\n0.598184 0.280451 0.055387 N\n0.901816 0.219549 0.055387 N\n0.806907 0.858431 0.411511 N\n0.693093 0.641569 0.411511 N\n0.193093 0.358431 0.088489 N\n0.306907 0.141569 0.088489 N\n0.193093 0.141569 0.588489 N\n0.306907 0.358431 0.588489 N\n0.806907 0.641569 0.911511 N\n0.693093 0.858431 0.911511 N\n0.649037 0.888107 0.311723 N\n0.850963 0.611893 0.311723 N\n0.350963 0.388107 0.188277 N\n0.149037 0.111893 0.188277 N\n0.350963 0.111893 0.688277 N\n0.149037 0.388107 0.688277 N\n0.649037 0.611893 0.811723 N\n0.850963 0.888107 0.811723 N\n0.289716 0.937266 0.702607 N\n0.210284 0.562734 0.702607 N\n0.710284 0.437266 0.797393 N\n0.789716 0.062734 0.797393 N\n0.710284 0.062734 0.297393 N\n0.789716 0.437266 0.297393 N\n0.289716 0.562734 0.202607 N\n0.210284 0.937266 0.202607 N\n0.401958 0.922038 0.854531 N\n0.098042 0.577962 0.854531 N\n0.598042 0.422038 0.645469 N\n0.901958 0.077962 0.645469 N\n0.598042 0.077962 0.145469 N\n0.901958 0.422038 0.145469 N\n0.401958 0.577962 0.354531 N\n0.098042 0.922038 0.354531 N\n0.750000 0.250000 0.749403 O\n0.250000 0.750000 0.750597 O\n0.250000 0.750000 0.250597 O\n0.750000 0.250000 0.249403 O\n",
"nsites": 220,
"nelements": 7,
"elements": [
"H",
"Os",
"C",
"S",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-H-N-O-Os-S",
"density": 2.0163095795062427,
"density_atomic": 0.07382010265663559,
"volume": 2980.2180176218503,
"volume_molar": 8.15786018073043,
"formula_full": "H104 Os4 C24 S24 Br12 N48 O4",
"formula_reduced": "H26OsC6S6Br3N12O",
"formula_anonymous": "ABC3D6E6F12G26",
"energy": -1238.18550673,
"energy_per_atom": -5.628115939681819,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1223.36550673,
"band_gap": 0.1293999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.4148145,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:18.238000Z",
"spacegroup": 56
},
{
"id": "mp-1200162",
"created_at": "2022-09-04T14:48:17.540656Z",
"structure_string": "C164 F56\n1.0\n-0.000000 -10.222432 0.000000\n8.680877 -5.111216 -2.674675\n8.667871 -5.111216 25.490215\nC F\n164 56\ndirect\n0.176421 0.472092 0.348530 C\n0.997043 0.027908 0.151470 C\n0.823579 0.527908 0.651470 C\n0.002957 0.972092 0.848530 C\n0.304273 0.402525 0.310689 C\n0.017487 0.097475 0.189311 C\n0.695727 0.597475 0.689311 C\n0.982513 0.902525 0.810689 C\n0.996820 0.489259 0.296480 C\n0.782558 0.010741 0.203520 C\n0.003180 0.510741 0.703520 C\n0.217442 0.989259 0.796480 C\n0.027292 0.509179 0.342545 C\n0.879016 0.990821 0.157455 C\n0.972708 0.490821 0.657455 C\n0.120984 0.009179 0.842545 C\n0.911226 0.628625 0.379642 C\n0.919493 0.871375 0.120358 C\n0.088774 0.371375 0.620358 C\n0.080507 0.128625 0.879642 C\n0.012457 0.680266 0.397216 C\n0.089940 0.819734 0.102784 C\n0.987543 0.319734 0.602784 C\n0.910060 0.180266 0.897216 C\n0.168358 0.575725 0.381546 C\n0.125629 0.924275 0.118454 C\n0.831642 0.424275 0.618454 C\n0.874371 0.075725 0.881546 C\n0.282546 0.615064 0.374817 C\n0.272427 0.884936 0.125183 C\n0.717454 0.384936 0.625183 C\n0.727573 0.115064 0.874817 C\n0.406868 0.554954 0.334035 C\n0.295857 0.945046 0.165965 C\n0.593132 0.445046 0.665965 C\n0.704143 0.054954 0.834035 C\n0.423068 0.446048 0.303117 C\n0.172234 0.053952 0.196883 C\n0.576932 0.553952 0.696883 C\n0.827766 0.946048 0.803117 C\n0.863633 0.606935 0.275661 C\n0.746229 0.893065 0.224339 C\n0.136367 0.393065 0.724339 C\n0.253771 0.106935 0.775661 C\n0.773670 0.737800 0.302319 C\n0.813789 0.762200 0.197681 C\n0.226330 0.262200 0.697681 C\n0.186211 0.237800 0.802319 C\n0.800059 0.756863 0.350887 C\n0.907809 0.743137 0.149113 C\n0.199941 0.243137 0.649113 C\n0.092191 0.256863 0.850887 C\n0.758498 0.902088 0.355995 C\n0.016581 0.597912 0.144005 C\n0.241502 0.097912 0.644005 C\n0.983419 0.402088 0.855995 C\n0.818870 0.957239 0.390875 C\n0.166983 0.542761 0.109125 C\n0.181130 0.042761 0.609125 C\n0.833017 0.457239 0.890875 C\n0.971906 0.825507 0.402608 C\n0.200021 0.674493 0.097392 C\n0.028094 0.174493 0.597392 C\n0.799979 0.325507 0.902608 C\n0.087955 0.869899 0.392805 C\n0.350659 0.630101 0.107195 C\n0.912045 0.130101 0.607195 C\n0.649341 0.369899 0.892805 C\n0.241943 0.765740 0.380530 C\n0.388213 0.734260 0.119470 C\n0.758057 0.234260 0.619470 C\n0.611787 0.265740 0.880530 C\n0.340469 0.800094 0.342463 C\n0.483025 0.699906 0.157537 C\n0.659531 0.199906 0.657537 C\n0.516975 0.300094 0.842463 C\n0.443037 0.669164 0.314161 C\n0.426362 0.830836 0.185839 C\n0.556963 0.330836 0.685839 C\n0.573638 0.169164 0.814161 C\n0.497100 0.677365 0.262637 C\n0.437102 0.822635 0.237363 C\n0.502900 0.322635 0.737363 C\n0.562898 0.177365 0.762637 C\n0.714221 0.878660 0.276860 C\n0.869741 0.621340 0.223140 C\n0.285779 0.121340 0.723140 C\n0.130259 0.378660 0.776860 C\n0.707399 0.980635 0.309865 C\n0.997898 0.519365 0.190135 C\n0.292601 0.019365 0.690135 C\n0.002102 0.480635 0.809865 C\n0.740678 0.091153 0.290532 C\n0.122362 0.408847 0.209468 C\n0.259322 0.908847 0.709468 C\n0.877638 0.591153 0.790532 C\n0.827865 0.131081 0.316613 C\n0.275559 0.368919 0.183387 C\n0.172135 0.868919 0.683387 C\n0.724441 0.631081 0.816613 C\n0.876441 0.060771 0.361162 C\n0.298374 0.439229 0.138838 C\n0.123559 0.939229 0.638838 C\n0.701626 0.560771 0.861162 C\n0.029313 0.013207 0.367812 C\n0.410332 0.486793 0.132188 C\n0.970687 0.986793 0.632188 C\n0.589668 0.513207 0.867812 C\n0.126724 0.046788 0.331471 C\n0.504984 0.453212 0.168529 C\n0.873276 0.953212 0.668529 C\n0.495016 0.546788 0.831471 C\n0.284334 0.937712 0.318556 C\n0.540602 0.562288 0.181444 C\n0.715666 0.062288 0.681444 C\n0.459398 0.437712 0.818556 C\n0.329056 0.948691 0.265366 C\n0.543113 0.551309 0.234634 C\n0.670944 0.051309 0.734634 C\n0.456887 0.448691 0.765366 C\n0.784773 0.102704 0.237570 C\n0.125047 0.397296 0.262430 C\n0.215227 0.897296 0.762430 C\n0.874953 0.602704 0.737570 C\n0.899643 0.147151 0.230312 C\n0.277106 0.352849 0.269688 C\n0.100357 0.852849 0.769688 C\n0.722894 0.647151 0.730312 C\n0.927019 0.163609 0.278775 C\n0.369403 0.336391 0.221225 C\n0.072981 0.836391 0.721225 C\n0.630597 0.663609 0.778775 C\n0.073832 0.122680 0.286077 C\n0.482589 0.377320 0.213923 C\n0.926168 0.877320 0.713923 C\n0.517411 0.622680 0.786077 C\n0.198207 0.062664 0.245337 C\n0.506209 0.437335 0.254663 C\n0.801793 0.937335 0.754663 C\n0.493791 0.562665 0.745337 C\n0.833553 0.568106 0.424967 C\n0.826625 0.931894 0.075033 C\n0.166447 0.431895 0.575033 C\n0.173375 0.068105 0.924967 C\n0.942645 0.412448 0.445453 C\n0.800546 0.087552 0.054547 C\n0.057355 0.587552 0.554547 C\n0.199454 0.912448 0.945453 C\n0.688754 0.570093 0.413964 C\n0.672811 0.929907 0.086036 C\n0.311246 0.429907 0.586036 C\n0.327189 0.070093 0.913964 C\n0.696561 0.029910 0.438141 C\n0.164613 0.470090 0.061859 C\n0.303439 0.970090 0.561859 C\n0.835387 0.529910 0.938141 C\n0.766316 0.038068 0.482934 C\n0.287317 0.461932 0.017066 C\n0.233684 0.961932 0.517066 C\n0.712683 0.538068 0.982934 C\n0.564093 0.184141 0.426522 C\n0.174756 0.315859 0.073478 C\n0.435907 0.815859 0.573478 C\n0.825244 0.684141 0.926522 C\n0.785134 0.661234 0.464342 F\n0.910710 0.838766 0.035658 F\n0.214866 0.338766 0.535658 F\n0.089290 0.161234 0.964342 F\n0.879384 0.383694 0.490484 F\n0.753562 0.116306 0.009516 F\n0.120616 0.616306 0.509516 F\n0.246438 0.883694 0.990484 F\n0.075385 0.403872 0.451522 F\n0.930779 0.096128 0.048478 F\n0.924615 0.596128 0.548478 F\n0.069221 0.903872 0.951522 F\n0.974594 0.305038 0.414238 F\n0.693870 0.194962 0.085762 F\n0.025406 0.694962 0.585762 F\n0.306130 0.805038 0.914238 F\n0.630604 0.508332 0.451844 F\n0.590779 0.991668 0.048156 F\n0.369396 0.491668 0.548156 F\n0.409221 0.008332 0.951844 F\n0.720814 0.495314 0.371958 F\n0.588087 0.004686 0.128042 F\n0.279186 0.504686 0.628042 F\n0.411913 0.995314 0.871958 F\n0.578973 0.710514 0.407463 F\n0.696950 0.789486 0.092537 F\n0.421027 0.289486 0.592537 F\n0.303050 0.210514 0.907463 F\n0.627884 0.943024 0.454888 F\n0.025796 0.556976 0.045112 F\n0.372116 0.056976 0.545112 F\n0.974204 0.443024 0.954888 F\n0.854643 0.900356 0.500612 F\n0.255611 0.599644 0.999388 F\n0.145357 0.099644 0.499388 F\n0.744389 0.400356 0.000612 F\n0.657384 0.112866 0.520973 F\n0.291223 0.387134 0.979027 F\n0.342616 0.887134 0.479027 F\n0.708777 0.612866 0.020973 F\n0.852901 0.105832 0.469497 F\n0.428231 0.394168 0.030503 F\n0.147099 0.894168 0.530503 F\n0.571769 0.605832 0.969497 F\n0.446317 0.227790 0.464016 F\n0.138123 0.272210 0.035984 F\n0.553683 0.772210 0.535984 F\n0.861877 0.727790 0.964016 F\n0.610284 0.287759 0.418606 F\n0.316649 0.212241 0.081394 F\n0.389716 0.712241 0.581394 F\n0.683351 0.787759 0.918606 F\n0.509934 0.180561 0.385196 F\n0.075690 0.319439 0.114804 F\n0.490066 0.819439 0.614804 F\n0.924310 0.680561 0.885196 F\n",
"nsites": 220,
"nelements": 2,
"elements": [
"C",
"F"
],
"chemical_system": "C-F",
"density": 2.0158242997358444,
"density_atomic": 0.08803565182009347,
"volume": 2498.9875743702582,
"volume_molar": 6.840570422885756,
"formula_full": "C164 F56",
"formula_reduced": "C41F14",
"formula_anonymous": "A14B41",
"energy": -1711.77848231,
"energy_per_atom": -7.780811283227273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1685.90648231,
"band_gap": 1.2278000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0011826,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:00.444000Z",
"spacegroup": 15
}
]
}