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=energy&page=17",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy&page=15",
"results": [
{
"id": "mp-1203975",
"created_at": "2022-09-04T14:39:36.644449Z",
"structure_string": "Y4 V20 H96 O104\n1.0\n-9.410235 -0.023949 1.369648\n0.076789 -9.809882 1.600141\n-0.041069 -0.153437 24.005167\nY V H O\n4 20 96 104\ndirect\n0.932151 0.024483 0.876474 Y\n0.067849 0.975517 0.123526 Y\n0.376802 0.493399 0.620115 Y\n0.623198 0.506601 0.379885 Y\n0.482666 0.281852 0.946162 V\n0.517334 0.718148 0.053838 V\n0.607695 0.276321 0.061878 V\n0.392305 0.723679 0.938122 V\n0.220632 0.465002 0.923493 V\n0.779368 0.534998 0.076507 V\n0.340142 0.463212 0.038048 V\n0.659858 0.536788 0.961952 V\n0.474829 0.460954 0.150038 V\n0.525171 0.539046 0.849962 V\n0.936348 0.194106 0.568590 V\n0.063652 0.805894 0.431410 V\n0.149375 0.235131 0.455302 V\n0.850625 0.764869 0.544698 V\n0.659065 0.016346 0.576850 V\n0.340934 0.983654 0.423150 V\n0.872236 0.053401 0.462456 V\n0.127764 0.946599 0.537544 V\n0.098474 0.095826 0.351307 V\n0.901526 0.904174 0.648693 V\n0.079960 0.258986 0.051670 H\n0.920040 0.741014 0.948330 H\n0.918289 0.246323 0.076320 H\n0.081711 0.753677 0.923680 H\n0.273440 0.193664 0.153143 H\n0.726560 0.806336 0.846857 H\n0.160616 0.148767 0.208462 H\n0.839384 0.851233 0.791538 H\n0.886627 0.154020 0.198619 H\n0.113373 0.845980 0.801381 H\n0.869256 0.000592 0.231070 H\n0.130744 0.999408 0.768930 H\n0.793695 0.249554 0.946983 H\n0.206305 0.750446 0.053017 H\n0.951200 0.286307 0.920564 H\n0.048800 0.713693 0.079436 H\n0.650970 0.092248 0.829740 H\n0.349030 0.907752 0.170260 H\n0.695498 0.229554 0.845722 H\n0.304502 0.770446 0.154278 H\n0.142034 0.229448 0.806969 H\n0.857966 0.770552 0.193031 H\n0.995316 0.311157 0.810912 H\n0.004684 0.688843 0.189088 H\n0.344187 0.986607 0.049189 H\n0.655813 0.013393 0.950811 H\n0.312536 0.142519 0.048110 H\n0.687464 0.857481 0.951890 H\n0.181493 0.147972 0.923880 H\n0.818507 0.852028 0.076120 H\n0.207385 0.991143 0.928926 H\n0.792615 0.008857 0.071074 H\n0.563174 0.306332 0.693362 H\n0.436826 0.693668 0.306638 H\n0.406930 0.303590 0.729487 H\n0.593070 0.696410 0.270513 H\n0.401398 0.208631 0.586434 H\n0.598602 0.791369 0.413566 H\n0.256606 0.254982 0.567363 H\n0.743394 0.745018 0.432637 H\n0.644406 0.336465 0.576113 H\n0.355594 0.663535 0.423887 H\n0.676204 0.494032 0.557373 H\n0.323796 0.505968 0.442627 H\n0.792121 0.252174 0.353718 H\n0.207879 0.747826 0.646282 H\n0.779327 0.331697 0.291565 H\n0.220673 0.668303 0.708435 H\n0.853270 0.366993 0.451792 H\n0.146730 0.633007 0.548208 H\n0.887580 0.523848 0.433572 H\n0.112420 0.476152 0.566428 H\n0.464296 0.256078 0.446257 H\n0.535704 0.743922 0.553743 H\n0.613779 0.244956 0.466226 H\n0.386221 0.755044 0.533774 H\n0.174894 0.287180 0.690440 H\n0.825106 0.712820 0.309560 H\n0.082177 0.425747 0.683028 H\n0.917823 0.574253 0.316972 H\n0.419320 0.411939 0.299798 H\n0.580680 0.588061 0.700202 H\n0.391719 0.306640 0.357664 H\n0.608281 0.693360 0.642336 H\n0.378974 0.173626 0.811519 H\n0.621026 0.826374 0.188481 H\n0.339345 0.327754 0.818461 H\n0.660655 0.672246 0.181539 H\n0.444279 0.977763 0.861568 H\n0.555721 0.022237 0.138432 H\n0.483230 0.977968 0.794379 H\n0.516770 0.022032 0.205621 H\n0.142436 0.492826 0.171175 H\n0.857564 0.507174 0.828825 H\n0.099071 0.501488 0.237734 H\n0.900929 0.498512 0.762266 H\n0.926006 0.388006 0.210047 H\n0.073994 0.611994 0.789953 H\n0.774182 0.375131 0.194066 H\n0.225818 0.624869 0.805934 H\n0.117393 0.078765 0.676023 H\n0.882607 0.921235 0.323977 H\n0.275122 0.048915 0.687540 H\n0.724878 0.951085 0.312460 H\n0.747894 0.219093 0.747039 H\n0.252106 0.780907 0.252961 H\n0.791848 0.189249 0.684690 H\n0.208152 0.810751 0.315310 H\n0.154574 0.576014 0.316406 H\n0.845426 0.423986 0.683594 H\n0.101668 0.420672 0.338117 H\n0.898332 0.579328 0.661883 H\n0.441181 0.082436 0.294977 H\n0.558819 0.917564 0.705023 H\n0.528358 0.196557 0.251974 H\n0.471642 0.803443 0.748026 H\n0.523525 0.119841 0.950372 O\n0.476475 0.880159 0.049628 O\n0.297661 0.287914 0.933041 O\n0.702339 0.712086 0.066959 O\n0.561436 0.351699 0.872710 O\n0.438564 0.648301 0.127290 O\n0.418633 0.283940 0.031504 O\n0.581367 0.716060 0.968496 O\n0.659466 0.340382 0.976310 O\n0.340534 0.659618 0.023690 O\n0.448230 0.500293 0.951764 O\n0.551770 0.499707 0.048236 O\n0.644605 0.111912 0.066480 O\n0.355395 0.888088 0.933520 O\n0.515045 0.285321 0.133014 O\n0.484955 0.714679 0.866986 O\n0.776876 0.347017 0.072859 O\n0.223125 0.652983 0.927141 O\n0.062282 0.436023 0.909203 O\n0.937718 0.563977 0.090797 O\n0.334149 0.502759 0.850766 O\n0.665851 0.497241 0.149234 O\n0.188136 0.435612 0.009248 O\n0.811864 0.564388 0.990752 O\n0.296965 0.438676 0.111727 O\n0.703035 0.561324 0.888273 O\n0.410441 0.429645 0.218333 O\n0.589559 0.570355 0.781667 O\n0.974992 0.349177 0.576769 O\n0.025008 0.650823 0.423231 O\n0.741331 0.187343 0.578804 O\n0.258669 0.812657 0.421196 O\n0.950369 0.091919 0.639630 O\n0.049631 0.908081 0.360370 O\n0.939384 0.223355 0.482158 O\n0.060616 0.776645 0.517842 O\n0.135440 0.139015 0.538023 O\n0.864560 0.860985 0.461977 O\n0.089779 0.016883 0.452295 O\n0.910221 0.983117 0.547705 O\n0.186186 0.389717 0.464247 O\n0.813814 0.610283 0.535753 O\n0.120810 0.258324 0.380232 O\n0.879190 0.741676 0.619768 O\n0.329909 0.163080 0.440201 O\n0.670091 0.836920 0.559799 O\n0.088487 0.150301 0.283767 O\n0.911513 0.849699 0.716233 O\n0.288216 0.052991 0.351768 O\n0.711784 0.947009 0.648232 O\n0.489269 0.046215 0.591887 O\n0.510731 0.953785 0.408113 O\n0.696978 0.076605 0.491739 O\n0.303022 0.923395 0.508261 O\n0.889309 0.110487 0.389489 O\n0.110691 0.889513 0.610511 O\n0.009387 0.193999 0.074656 O\n0.990613 0.806001 0.925344 O\n0.196398 0.129170 0.169839 O\n0.803602 0.870830 0.830161 O\n0.901103 0.057690 0.193076 O\n0.098897 0.942310 0.806924 O\n0.880744 0.211318 0.926906 O\n0.119256 0.788682 0.073094 O\n0.737088 0.149643 0.829566 O\n0.262912 0.850357 0.170434 O\n0.036502 0.217737 0.813958 O\n0.963498 0.782263 0.186042 O\n0.264310 0.051537 0.055966 O\n0.735690 0.948463 0.944034 O\n0.136975 0.062404 0.918844 O\n0.863025 0.937596 0.081156 O\n0.462981 0.333018 0.690747 O\n0.537019 0.666983 0.309253 O\n0.337440 0.288086 0.582828 O\n0.662560 0.711914 0.417172 O\n0.598439 0.427607 0.573591 O\n0.401561 0.572393 0.426409 O\n0.748820 0.332766 0.332949 O\n0.251180 0.667234 0.667051 O\n0.813214 0.454792 0.434437 O\n0.186786 0.545208 0.565563 O\n0.550707 0.311748 0.447449 O\n0.449293 0.688252 0.552551 O\n0.180054 0.387803 0.683446 O\n0.819946 0.612197 0.316555 O\n0.442630 0.390613 0.338873 O\n0.557370 0.609387 0.661127 O\n0.323713 0.255422 0.796527 O\n0.676287 0.744578 0.203474 O\n0.484755 0.034481 0.825219 O\n0.515245 0.965519 0.174781 O\n0.065035 0.515568 0.199804 O\n0.934965 0.484432 0.800196 O\n0.841773 0.325733 0.217742 O\n0.158227 0.674267 0.782258 O\n0.186695 0.091002 0.701868 O\n0.813305 0.908998 0.298132 O\n0.740362 0.254553 0.706593 O\n0.259638 0.745447 0.293407 O\n0.088330 0.505702 0.311024 O\n0.911670 0.494298 0.688976 O\n0.524350 0.097849 0.264430 O\n0.475650 0.902151 0.735570 O\n",
"nsites": 224,
"nelements": 4,
"elements": [
"Y",
"V",
"H",
"O"
],
"chemical_system": "H-O-V-Y",
"density": 2.352309083090618,
"density_atomic": 0.1012125887920485,
"volume": 2213.1634283184935,
"volume_molar": 5.94999182599024,
"formula_full": "Y4 V20 H96 O104",
"formula_reduced": "YV5(H12O13)2",
"formula_anonymous": "AB5C24D26",
"energy": -1432.3246094,
"energy_per_atom": -6.394306291964286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1326.8766094,
"band_gap": 2.4156,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004735,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.846000Z",
"spacegroup": 2
},
{
"id": "mp-695298",
"created_at": "2022-09-04T14:44:15.366993Z",
"structure_string": "K22 Nb13 In11 P24 O120\n1.0\n9.484528 -0.013158 0.008530\n-0.013153 9.461978 0.010032\n0.028368 0.032382 33.253121\nK Nb In P O\n22 13 11 24 120\ndirect\n0.001220 0.218320 0.156555 K\n0.004582 0.225741 0.490572 K\n0.004770 0.225799 0.823883 K\n0.225709 0.995655 0.407411 K\n0.225940 0.995396 0.740579 K\n0.271455 0.515118 0.240328 K\n0.274025 0.516143 0.573646 K\n0.273978 0.516541 0.907054 K\n0.485708 0.274343 0.323485 K\n0.483735 0.274151 0.656921 K\n0.480484 0.272933 0.989875 K\n0.518093 0.726218 0.156444 K\n0.516425 0.726100 0.490273 K\n0.516114 0.725941 0.823681 K\n0.727053 0.485673 0.073405 K\n0.725984 0.483694 0.406813 K\n0.726006 0.483706 0.740314 K\n0.774077 0.004622 0.573863 K\n0.773965 0.004055 0.906986 K\n0.992507 0.777971 0.322362 K\n0.995266 0.774200 0.657226 K\n0.999339 0.779617 0.991626 K\n0.104691 0.386282 0.008399 Nb\n0.102593 0.385257 0.341221 Nb\n0.104009 0.385935 0.674697 Nb\n0.374399 0.135645 0.173651 Nb\n0.382654 0.889880 0.259716 Nb\n0.386033 0.896103 0.591395 Nb\n0.385507 0.896224 0.925107 Nb\n0.618868 0.107953 0.089075 Nb\n0.614376 0.103597 0.424345 Nb\n0.613955 0.103950 0.758068 Nb\n0.895699 0.614109 0.508013 Nb\n0.896206 0.618492 0.175025 Nb\n0.896015 0.614179 0.841338 Nb\n0.143045 0.635978 0.091056 In\n0.142460 0.629271 0.425088 In\n0.143196 0.629157 0.758317 In\n0.370733 0.143123 0.508159 In\n0.370539 0.142807 0.841772 In\n0.627483 0.853365 0.007864 In\n0.634257 0.860718 0.340546 In\n0.629425 0.857025 0.674947 In\n0.854722 0.366042 0.257946 In\n0.856884 0.370727 0.591622 In\n0.857258 0.371281 0.925059 In\n0.168902 0.177474 0.257437 P\n0.167040 0.178748 0.590740 P\n0.166726 0.178949 0.924177 P\n0.182618 0.832571 0.174006 P\n0.178968 0.832924 0.507417 P\n0.179095 0.832991 0.840823 P\n0.327873 0.325297 0.088582 P\n0.328201 0.326819 0.421703 P\n0.328198 0.326579 0.755239 P\n0.326170 0.671788 0.005487 P\n0.327863 0.671766 0.339053 P\n0.326656 0.671959 0.671951 P\n0.674694 0.325173 0.171959 P\n0.673982 0.674544 0.255107 P\n0.673337 0.327701 0.505233 P\n0.671763 0.673375 0.588614 P\n0.673471 0.327870 0.838683 P\n0.672005 0.673311 0.921895 P\n0.821964 0.166171 0.007025 P\n0.820758 0.167258 0.340863 P\n0.821172 0.166990 0.674119 P\n0.832130 0.819963 0.090854 P\n0.832874 0.821043 0.424002 P\n0.833007 0.821326 0.757387 P\n0.002566 0.536792 0.134471 O\n0.003137 0.532996 0.467577 O\n0.003258 0.533268 0.800886 O\n0.010937 0.189229 0.249591 O\n0.005814 0.184154 0.917889 O\n0.006316 0.184187 0.584390 O\n0.024846 0.792494 0.180471 O\n0.021975 0.787069 0.514303 O\n0.022034 0.787167 0.847687 O\n0.035049 0.499571 0.048861 O\n0.034730 0.499204 0.381740 O\n0.034610 0.499396 0.715231 O\n0.200387 0.995874 0.168738 O\n0.184631 0.994073 0.500971 O\n0.184567 0.994135 0.834319 O\n0.212984 0.021577 0.597678 O\n0.212637 0.020283 0.265239 O\n0.212926 0.021732 0.930860 O\n0.216820 0.263632 0.627917 O\n0.221260 0.265711 0.293565 O\n0.216316 0.263810 0.961273 O\n0.245105 0.758261 0.136706 O\n0.241985 0.759094 0.469532 O\n0.242003 0.759003 0.802972 O\n0.243582 0.736184 0.040980 O\n0.243050 0.737448 0.374194 O\n0.243374 0.736897 0.707748 O\n0.249929 0.231436 0.218436 O\n0.241139 0.241987 0.552837 O\n0.240583 0.242301 0.886220 O\n0.246064 0.279353 0.050848 O\n0.248814 0.280219 0.382813 O\n0.248644 0.279582 0.716444 O\n0.273529 0.243176 0.127072 O\n0.263071 0.243346 0.457599 O\n0.263380 0.243028 0.791142 O\n0.265460 0.783398 0.211581 O\n0.263546 0.783029 0.544592 O\n0.263725 0.783442 0.878025 O\n0.280689 0.753391 0.299610 O\n0.279660 0.751360 0.633083 O\n0.280786 0.750433 0.966276 O\n0.283208 0.515614 0.331536 O\n0.282547 0.513975 0.665474 O\n0.282625 0.513052 0.998727 O\n0.320991 0.484714 0.097292 O\n0.323217 0.487353 0.428906 O\n0.323504 0.486999 0.762453 O\n0.445847 0.014050 0.214901 O\n0.466785 0.003618 0.550808 O\n0.466653 0.003535 0.884455 O\n0.486193 0.282486 0.081619 O\n0.485696 0.282673 0.415256 O\n0.485851 0.282545 0.748742 O\n0.486665 0.674882 0.012516 O\n0.486640 0.676703 0.679176 O\n0.487346 0.680143 0.345454 O\n0.495465 0.049143 0.134700 O\n0.500041 0.034461 0.464940 O\n0.500358 0.034240 0.798656 O\n0.496535 0.968346 0.297519 O\n0.499495 0.965598 0.631881 O\n0.499962 0.966055 0.965568 O\n0.510744 0.303513 0.178590 O\n0.513234 0.323252 0.512551 O\n0.513338 0.323073 0.845908 O\n0.515375 0.723305 0.248307 O\n0.514220 0.717519 0.582141 O\n0.514605 0.717758 0.915566 O\n0.536130 0.993762 0.052324 O\n0.534115 0.996200 0.383613 O\n0.533467 0.996413 0.717609 O\n0.676470 0.512933 0.595902 O\n0.673857 0.513743 0.262217 O\n0.676590 0.512793 0.929228 O\n0.708658 0.484445 0.165479 O\n0.717607 0.485824 0.498773 O\n0.717634 0.485925 0.832161 O\n0.719916 0.248363 0.466381 O\n0.719802 0.247287 0.132963 O\n0.720364 0.248560 0.799819 O\n0.735544 0.215017 0.045059 O\n0.737087 0.217274 0.378354 O\n0.736510 0.217017 0.711292 O\n0.736626 0.756802 0.624409 O\n0.736562 0.753556 0.291661 O\n0.737504 0.756530 0.957676 O\n0.751251 0.717480 0.215887 O\n0.751454 0.720467 0.549731 O\n0.751527 0.720348 0.883001 O\n0.756885 0.758498 0.053039 O\n0.758520 0.758132 0.386278 O\n0.759031 0.758070 0.719590 O\n0.753357 0.262702 0.208205 O\n0.756540 0.262966 0.541079 O\n0.756556 0.263120 0.874562 O\n0.757544 0.243995 0.303886 O\n0.758100 0.240952 0.636282 O\n0.756222 0.241777 0.970040 O\n0.780859 0.735767 0.128180 O\n0.783300 0.736190 0.461355 O\n0.783119 0.736327 0.794657 O\n0.782257 0.977386 0.098253 O\n0.786908 0.978112 0.431027 O\n0.786989 0.978397 0.764284 O\n0.813194 0.005597 0.001276 O\n0.816426 0.006285 0.335607 O\n0.815454 0.005933 0.667725 O\n0.963125 0.501220 0.215049 O\n0.965425 0.500605 0.548571 O\n0.965693 0.500626 0.881876 O\n0.975815 0.213948 0.014482 O\n0.978725 0.212668 0.347531 O\n0.978121 0.212640 0.681001 O\n0.993795 0.815654 0.417688 O\n0.991258 0.815116 0.084732 O\n0.993754 0.815850 0.750976 O\n0.996921 0.465027 0.300480 O\n0.996763 0.466662 0.634239 O\n0.996709 0.466079 0.967828 O\n",
"nsites": 190,
"nelements": 5,
"elements": [
"K",
"Nb",
"In",
"P",
"O"
],
"chemical_system": "In-K-Nb-O-P",
"density": 3.335453634563727,
"density_atomic": 0.06366857819771285,
"volume": 2984.203595845734,
"volume_molar": 9.458575847726927,
"formula_full": "K22 Nb13 In11 P24 O120",
"formula_reduced": "K22Nb13In11(PO5)24",
"formula_anonymous": "A11B13C22D24E120",
"energy": -1429.56553732,
"energy_per_atom": -7.524029143789473,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1347.12553732,
"band_gap": 2.6685,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000432,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.983000Z",
"spacegroup": 1
},
{
"id": "mp-642313",
"created_at": "2022-09-04T14:40:37.239375Z",
"structure_string": "K24 Y24 B32 O96\n1.0\n17.671541 0.000000 0.000000\n0.000000 10.664474 0.000000\n0.000000 4.912787 13.145135\nK Y B O\n24 24 32 96\ndirect\n0.827559 0.918992 0.906171 K\n0.177492 0.909937 0.406785 K\n0.466718 0.700288 0.398965 K\n0.710865 0.393821 0.459831 K\n0.210865 0.606179 0.040169 K\n0.327559 0.081008 0.593829 K\n0.172441 0.081008 0.093829 K\n0.536901 0.706946 0.899563 K\n0.710973 0.606415 0.044737 K\n0.289027 0.393585 0.955263 K\n0.789135 0.393821 0.959831 K\n0.822508 0.090063 0.593215 K\n0.963099 0.706946 0.399563 K\n0.789027 0.606415 0.544737 K\n0.210973 0.393585 0.455263 K\n0.966718 0.299712 0.101035 K\n0.322508 0.909937 0.906785 K\n0.463099 0.293054 0.100437 K\n0.036901 0.293054 0.600437 K\n0.677492 0.090063 0.093215 K\n0.033282 0.700288 0.898965 K\n0.289135 0.606179 0.540169 K\n0.533282 0.299712 0.601035 K\n0.672441 0.918992 0.406171 K\n0.846672 0.708896 0.752384 Y\n0.855723 0.290242 0.750192 Y\n0.515232 0.832196 0.611410 Y\n0.346672 0.291104 0.747616 Y\n0.144277 0.709758 0.249808 Y\n0.620789 0.476608 0.760340 Y\n0.120789 0.523392 0.739660 Y\n0.155404 0.999185 0.745294 Y\n0.984768 0.832196 0.111410 Y\n0.153328 0.291104 0.247616 Y\n0.844596 0.000815 0.254706 Y\n0.879211 0.476608 0.260340 Y\n0.486294 0.842981 0.119824 Y\n0.015232 0.167804 0.888590 Y\n0.355723 0.709758 0.749808 Y\n0.013706 0.842981 0.619824 Y\n0.655404 0.000815 0.754706 Y\n0.653328 0.708896 0.252384 Y\n0.344596 0.999185 0.245294 Y\n0.986294 0.157019 0.380176 Y\n0.513706 0.157019 0.880176 Y\n0.484768 0.167804 0.388590 Y\n0.644277 0.290242 0.250192 Y\n0.379211 0.523392 0.239660 Y\n0.805599 0.769588 0.218957 B\n0.955511 0.501988 0.753292 B\n0.617974 0.622852 0.514404 B\n0.385825 0.616793 0.017514 B\n0.461070 0.999735 0.757639 B\n0.961070 0.000265 0.742361 B\n0.305599 0.230412 0.281043 B\n0.877554 0.881854 0.500799 B\n0.296300 0.765530 0.220205 B\n0.038930 0.999735 0.257639 B\n0.455511 0.498012 0.746708 B\n0.703700 0.234470 0.779795 B\n0.614175 0.383207 0.982486 B\n0.114175 0.616793 0.517514 B\n0.796300 0.234470 0.279795 B\n0.538930 0.000265 0.242361 B\n0.885825 0.383207 0.482486 B\n0.617192 0.131792 0.516549 B\n0.382808 0.868208 0.483451 B\n0.622446 0.881854 0.000799 B\n0.122446 0.118146 0.499201 B\n0.882808 0.131792 0.016549 B\n0.382026 0.377148 0.485596 B\n0.194401 0.230412 0.781043 B\n0.377554 0.118146 0.999201 B\n0.117974 0.377148 0.985596 B\n0.882026 0.622852 0.014404 B\n0.117192 0.868208 0.983451 B\n0.044489 0.498012 0.246708 B\n0.203700 0.765530 0.720205 B\n0.544489 0.501988 0.253292 B\n0.694401 0.769588 0.718957 B\n0.219199 0.350942 0.784003 O\n0.363189 0.653598 0.916061 O\n0.944533 0.045164 0.043273 O\n0.249241 0.140033 0.770498 O\n0.619476 0.809551 0.715996 O\n0.870469 0.502458 0.092934 O\n0.075040 0.275074 0.972115 O\n0.923579 0.988545 0.499185 O\n0.151069 0.355704 0.080312 O\n0.280801 0.350942 0.284003 O\n0.389837 0.233414 0.913411 O\n0.255302 0.860202 0.729118 O\n0.863630 0.505812 0.412922 O\n0.612663 0.225977 0.417689 O\n0.533153 0.993980 0.797351 O\n0.376874 0.500768 0.747012 O\n0.749241 0.859967 0.729502 O\n0.033153 0.006020 0.702649 O\n0.348931 0.355704 0.580312 O\n0.434090 0.897873 0.725925 O\n0.636811 0.346402 0.083939 O\n0.387337 0.774023 0.582311 O\n0.887337 0.225977 0.917689 O\n0.876874 0.499232 0.752988 O\n0.744698 0.139798 0.270882 O\n0.572426 0.296367 0.948475 O\n0.370469 0.497542 0.407066 O\n0.363630 0.494188 0.087078 O\n0.427574 0.703633 0.051525 O\n0.327854 0.866561 0.416268 O\n0.172146 0.866561 0.916268 O\n0.076421 0.011455 0.500815 O\n0.827854 0.133439 0.083732 O\n0.880524 0.809551 0.215996 O\n0.636370 0.505812 0.912922 O\n0.072426 0.703633 0.551525 O\n0.423579 0.011455 0.000815 O\n0.873231 0.213426 0.277893 O\n0.250759 0.140033 0.270498 O\n0.626769 0.213426 0.777893 O\n0.719199 0.649058 0.715997 O\n0.006781 0.382981 0.249136 O\n0.126769 0.786574 0.722107 O\n0.232546 0.647912 0.714347 O\n0.065910 0.897873 0.225925 O\n0.610163 0.766586 0.086589 O\n0.119476 0.190449 0.784004 O\n0.889837 0.766586 0.586589 O\n0.418910 0.110527 0.755891 O\n0.995563 0.388172 0.756113 O\n0.129531 0.497542 0.907066 O\n0.927574 0.296367 0.448475 O\n0.767454 0.352088 0.285653 O\n0.466847 0.006020 0.202649 O\n0.918910 0.889473 0.744109 O\n0.755302 0.139798 0.770882 O\n0.081090 0.110527 0.255891 O\n0.651069 0.644296 0.419688 O\n0.123126 0.500768 0.247012 O\n0.581090 0.889473 0.244109 O\n0.244698 0.860202 0.229118 O\n0.576421 0.988545 0.999185 O\n0.380524 0.190449 0.284004 O\n0.555467 0.045164 0.543273 O\n0.623126 0.499232 0.252988 O\n0.424960 0.275074 0.472115 O\n0.672503 0.883667 0.925759 O\n0.004437 0.611828 0.243887 O\n0.780801 0.649058 0.215997 O\n0.110163 0.233414 0.413411 O\n0.172503 0.116333 0.574241 O\n0.327497 0.116333 0.074241 O\n0.136370 0.494188 0.587078 O\n0.934090 0.102127 0.774075 O\n0.575040 0.724926 0.527885 O\n0.493219 0.382981 0.749136 O\n0.750759 0.859967 0.229502 O\n0.629531 0.502458 0.592934 O\n0.672146 0.133439 0.583732 O\n0.506781 0.617019 0.250864 O\n0.863189 0.346402 0.583939 O\n0.966847 0.993980 0.297351 O\n0.732546 0.352088 0.785653 O\n0.848931 0.644296 0.919688 O\n0.924960 0.724926 0.027885 O\n0.827497 0.883667 0.425759 O\n0.136811 0.653598 0.416061 O\n0.993219 0.617019 0.750864 O\n0.267454 0.647912 0.214347 O\n0.504437 0.388172 0.256113 O\n0.495563 0.611828 0.743887 O\n0.444533 0.954836 0.456727 O\n0.373231 0.786574 0.222107 O\n0.112663 0.774023 0.082311 O\n0.565910 0.102127 0.274075 O\n0.055467 0.954836 0.956727 O\n",
"nsites": 176,
"nelements": 4,
"elements": [
"K",
"Y",
"B",
"O"
],
"chemical_system": "B-K-O-Y",
"density": 3.320669556667301,
"density_atomic": 0.07104503863046682,
"volume": 2477.3017707182225,
"volume_molar": 8.476511345603626,
"formula_full": "K24 Y24 B32 O96",
"formula_reduced": "K3Y3(BO3)4",
"formula_anonymous": "A3B3C4D12",
"energy": -1426.1505675,
"energy_per_atom": -8.103128224431819,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1360.1985675,
"band_gap": 4.1596,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0113692,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.500000Z",
"spacegroup": 14
},
{
"id": "mp-1204247",
"created_at": "2022-09-04T14:40:42.333812Z",
"structure_string": "Li16 C64 O16 F144\n1.0\n0.000000 -11.085230 0.000000\n-16.019060 0.000000 4.084797\n-0.002049 0.000000 -16.786588\nLi C O F\n16 64 16 144\ndirect\n0.159572 0.669583 0.371629 Li\n0.659572 0.330417 0.128371 Li\n0.840428 0.330417 0.628371 Li\n0.340428 0.669583 0.871629 Li\n0.935904 0.714803 0.314030 Li\n0.435904 0.285197 0.185970 Li\n0.064096 0.285197 0.685970 Li\n0.564096 0.714803 0.814030 Li\n0.155381 0.769936 0.260221 Li\n0.655381 0.230064 0.239779 Li\n0.844619 0.230064 0.739779 Li\n0.344619 0.769936 0.760221 Li\n0.079161 0.835723 0.422344 Li\n0.579161 0.164277 0.077656 Li\n0.920839 0.164277 0.577656 Li\n0.420839 0.835723 0.922344 Li\n0.807277 0.726657 0.477643 C\n0.307277 0.273343 0.022357 C\n0.192723 0.273343 0.522357 C\n0.692723 0.726657 0.977643 C\n0.968578 0.621449 0.501584 C\n0.468578 0.378551 0.998416 C\n0.031422 0.378551 0.498416 C\n0.531422 0.621449 0.001584 C\n0.991375 0.778594 0.570165 C\n0.491375 0.221406 0.929835 C\n0.008625 0.221406 0.429835 C\n0.508625 0.778594 0.070165 C\n0.086184 0.586379 0.200322 C\n0.586184 0.413621 0.299678 C\n0.913816 0.413621 0.799678 C\n0.413816 0.586379 0.700322 C\n0.103881 0.510368 0.241131 C\n0.603881 0.489632 0.258869 C\n0.896119 0.489632 0.758869 C\n0.396119 0.510368 0.741131 C\n0.962517 0.575740 0.151310 C\n0.462517 0.424260 0.348690 C\n0.037483 0.424260 0.848690 C\n0.537483 0.575740 0.651310 C\n0.349623 0.898570 0.443730 C\n0.849623 0.101430 0.056270 C\n0.650377 0.101430 0.556270 C\n0.150377 0.898570 0.943730 C\n0.385795 0.748678 0.457747 C\n0.885795 0.251322 0.042253 C\n0.614205 0.251322 0.542253 C\n0.114205 0.748678 0.957747 C\n0.434749 0.786384 0.320849 C\n0.934749 0.213616 0.179151 C\n0.565251 0.213616 0.679151 C\n0.065251 0.786384 0.820849 C\n0.058200 0.937948 0.251881 C\n0.558200 0.062052 0.248119 C\n0.941800 0.062052 0.748119 C\n0.441800 0.937948 0.751881 C\n0.870007 0.845667 0.206712 C\n0.370007 0.154333 0.293288 C\n0.129993 0.154333 0.793288 C\n0.629993 0.845667 0.706712 C\n0.876117 0.948274 0.350439 C\n0.376117 0.051726 0.149561 C\n0.123883 0.051726 0.649561 C\n0.623883 0.948274 0.850439 C\n0.946697 0.712925 0.490794 C\n0.446697 0.287075 0.009206 C\n0.053303 0.287075 0.509206 C\n0.553303 0.712925 0.990794 C\n0.193562 0.588753 0.138955 C\n0.693562 0.411247 0.361045 C\n0.806438 0.411247 0.861045 C\n0.306438 0.588753 0.638955 C\n0.345469 0.802741 0.396617 C\n0.845469 0.197259 0.103383 C\n0.654531 0.197259 0.603383 C\n0.154531 0.802741 0.896617 C\n0.953511 0.887219 0.281867 C\n0.453511 0.112781 0.218133 C\n0.046489 0.112781 0.718133 C\n0.546489 0.887219 0.781867 C\n0.009842 0.723859 0.424929 O\n0.509842 0.276141 0.075071 O\n0.990158 0.276141 0.575071 O\n0.490158 0.723859 0.924929 O\n0.084714 0.658693 0.260152 O\n0.584714 0.341307 0.239848 O\n0.915286 0.341307 0.739848 O\n0.415286 0.658693 0.760152 O\n0.231354 0.781263 0.369960 O\n0.731354 0.218737 0.130040 O\n0.768646 0.218737 0.630040 O\n0.268646 0.781263 0.869960 O\n0.003678 0.826676 0.313182 O\n0.503678 0.173324 0.186818 O\n0.996322 0.173324 0.686818 O\n0.496322 0.826676 0.813182 O\n0.778535 0.809048 0.494196 F\n0.278535 0.190952 0.005804 F\n0.221465 0.190952 0.505804 F\n0.721465 0.809048 0.994196 F\n0.733886 0.689850 0.522403 F\n0.233886 0.310150 0.977597 F\n0.266114 0.310150 0.477597 F\n0.766114 0.689850 0.022403 F\n0.779268 0.694408 0.395736 F\n0.279268 0.305592 0.104264 F\n0.220732 0.305592 0.604264 F\n0.720732 0.694408 0.895736 F\n0.087868 0.600769 0.487328 F\n0.587868 0.399231 0.012672 F\n0.912132 0.399231 0.512672 F\n0.412132 0.600769 0.987328 F\n0.904626 0.564805 0.444972 F\n0.404626 0.435195 0.055028 F\n0.095374 0.435195 0.555028 F\n0.595374 0.564805 0.944972 F\n0.940686 0.611006 0.577095 F\n0.440686 0.388994 0.922905 F\n0.059314 0.388994 0.422905 F\n0.559314 0.611006 0.077095 F\n0.005476 0.855018 0.551577 F\n0.505476 0.144982 0.948423 F\n0.994524 0.144982 0.448423 F\n0.494524 0.855018 0.051577 F\n0.101900 0.757387 0.592947 F\n0.601900 0.242613 0.907053 F\n0.898100 0.242613 0.407053 F\n0.398100 0.757387 0.092947 F\n0.917077 0.790327 0.635790 F\n0.417077 0.209673 0.864210 F\n0.082923 0.209673 0.364210 F\n0.582923 0.790327 0.135790 F\n0.000032 0.492062 0.275549 F\n0.500032 0.507938 0.224451 F\n0.999968 0.507938 0.724451 F\n0.499968 0.492062 0.775549 F\n0.145426 0.439567 0.189848 F\n0.645426 0.560433 0.310152 F\n0.854574 0.560433 0.810152 F\n0.354574 0.439567 0.689848 F\n0.185819 0.533158 0.304911 F\n0.685819 0.466842 0.195089 F\n0.814181 0.466842 0.695089 F\n0.314181 0.533158 0.804911 F\n0.937049 0.496486 0.109735 F\n0.437049 0.503514 0.390265 F\n0.062951 0.503514 0.890265 F\n0.562951 0.496486 0.609735 F\n0.869563 0.602545 0.206117 F\n0.369563 0.397455 0.293883 F\n0.130437 0.397455 0.793883 F\n0.630437 0.602545 0.706117 F\n0.959018 0.624443 0.097103 F\n0.459018 0.375557 0.402897 F\n0.040982 0.375557 0.902897 F\n0.540982 0.624443 0.597103 F\n0.199749 0.667269 0.125594 F\n0.699749 0.332731 0.374406 F\n0.800251 0.332731 0.874406 F\n0.300251 0.667269 0.625594 F\n0.183203 0.533744 0.064703 F\n0.683203 0.466256 0.435297 F\n0.816797 0.466256 0.935297 F\n0.316797 0.533744 0.564703 F\n0.301128 0.575562 0.172339 F\n0.801128 0.424438 0.327661 F\n0.698872 0.424438 0.827661 F\n0.198872 0.575562 0.672339 F\n0.444311 0.919777 0.495547 F\n0.944311 0.080223 0.004453 F\n0.555689 0.080223 0.504453 F\n0.055689 0.919777 0.995547 F\n0.350373 0.948807 0.390955 F\n0.850373 0.051193 0.109045 F\n0.649627 0.051193 0.609045 F\n0.149627 0.948807 0.890955 F\n0.245809 0.918017 0.489830 F\n0.745809 0.081983 0.010170 F\n0.754191 0.081983 0.510170 F\n0.254191 0.918017 0.989830 F\n0.339250 0.668916 0.430606 F\n0.839250 0.331084 0.069394 F\n0.660750 0.331084 0.569394 F\n0.160750 0.668916 0.930606 F\n0.339098 0.779862 0.533845 F\n0.839098 0.220138 0.966155 F\n0.660902 0.220138 0.466155 F\n0.160902 0.779862 0.033845 F\n0.506193 0.740684 0.465156 F\n0.006193 0.259316 0.034844 F\n0.493807 0.259316 0.534844 F\n0.993807 0.740684 0.965156 F\n0.380652 0.812630 0.258360 F\n0.880652 0.187370 0.241640 F\n0.619348 0.187370 0.741640 F\n0.119348 0.812630 0.758360 F\n0.542364 0.825963 0.336417 F\n0.042364 0.174037 0.163583 F\n0.457636 0.174037 0.663583 F\n0.957636 0.825963 0.836417 F\n0.457010 0.703301 0.291544 F\n0.957010 0.296699 0.208456 F\n0.542990 0.296699 0.708456 F\n0.042990 0.703301 0.791544 F\n0.025102 0.983378 0.198872 F\n0.525102 0.016622 0.301128 F\n0.974898 0.016622 0.801128 F\n0.474898 0.983378 0.698872 F\n0.113854 0.989422 0.316931 F\n0.613854 0.010578 0.183069 F\n0.886146 0.010578 0.683069 F\n0.386146 0.989422 0.816931 F\n0.145561 0.882060 0.212668 F\n0.645561 0.117940 0.287332 F\n0.854439 0.117940 0.787332 F\n0.354439 0.882060 0.712668 F\n0.937566 0.809473 0.139737 F\n0.437566 0.190527 0.360263 F\n0.062434 0.190527 0.860263 F\n0.562434 0.809473 0.639737 F\n0.791707 0.898743 0.184343 F\n0.291707 0.101257 0.315657 F\n0.208293 0.101257 0.815657 F\n0.708293 0.898743 0.684343 F\n0.804118 0.782702 0.225897 F\n0.304118 0.217298 0.274103 F\n0.195882 0.217298 0.774103 F\n0.695882 0.782702 0.725897 F\n0.937885 0.964328 0.423576 F\n0.437885 0.035672 0.076424 F\n0.062115 0.035672 0.576424 F\n0.562115 0.964328 0.923576 F\n0.769834 0.912893 0.363672 F\n0.269834 0.087107 0.136328 F\n0.230166 0.087107 0.636328 F\n0.730166 0.912893 0.863672 F\n0.851104 0.022616 0.333550 F\n0.351104 0.977384 0.166450 F\n0.148896 0.977384 0.666450 F\n0.648896 0.022616 0.833550 F\n",
"nsites": 240,
"nelements": 4,
"elements": [
"Li",
"C",
"O",
"F"
],
"chemical_system": "C-F-Li-O",
"density": 2.1566060399992555,
"density_atomic": 0.08051069143268427,
"volume": 2980.9705484974775,
"volume_molar": 7.47992676852759,
"formula_full": "Li16 C64 O16 F144",
"formula_reduced": "LiC4OF9",
"formula_anonymous": "ABC4D9",
"energy": -1424.18946572,
"energy_per_atom": -5.934122773833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1346.66946572,
"band_gap": 6.087899999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.35e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.503000Z",
"spacegroup": 14
},
{
"id": "mp-1200474",
"created_at": "2022-09-04T14:48:28.902567Z",
"structure_string": "B16 P64 H48 O96\n1.0\n9.078574 0.000000 0.000000\n0.000000 16.343838 0.000000\n0.000000 0.000000 24.551940\nB P H O\n16 64 48 96\ndirect\n0.273727 0.224959 0.296676 B\n0.773727 0.275041 0.703324 B\n0.726273 0.724959 0.203324 B\n0.226273 0.775041 0.796676 B\n0.726273 0.775041 0.703324 B\n0.226273 0.724959 0.296676 B\n0.273727 0.275041 0.796676 B\n0.773727 0.224959 0.203324 B\n0.711399 0.924662 0.469471 B\n0.211399 0.575338 0.530529 B\n0.288601 0.424662 0.030529 B\n0.788601 0.075338 0.969471 B\n0.288601 0.075338 0.530529 B\n0.788601 0.424662 0.469471 B\n0.711399 0.575338 0.969471 B\n0.211399 0.924662 0.030529 B\n0.800260 0.011369 0.432347 P\n0.300260 0.488631 0.567653 P\n0.199740 0.511369 0.067653 P\n0.699740 0.988631 0.932347 P\n0.199740 0.988631 0.567653 P\n0.699740 0.511369 0.432347 P\n0.800260 0.488631 0.932347 P\n0.300260 0.011369 0.067653 P\n0.159661 0.133454 0.313614 P\n0.659661 0.366546 0.686386 P\n0.840339 0.633454 0.186386 P\n0.340339 0.866546 0.813614 P\n0.840339 0.866546 0.686386 P\n0.340339 0.633454 0.313614 P\n0.159661 0.366546 0.813614 P\n0.659661 0.133454 0.186386 P\n0.161364 0.966587 0.262204 P\n0.661364 0.533413 0.737796 P\n0.838636 0.466587 0.237796 P\n0.338636 0.033413 0.762204 P\n0.838636 0.033413 0.737796 P\n0.338636 0.466587 0.262204 P\n0.161364 0.533413 0.762204 P\n0.661364 0.966587 0.237796 P\n0.013036 0.905217 0.367654 P\n0.513036 0.594783 0.632346 P\n0.986964 0.405217 0.132346 P\n0.486964 0.094783 0.867654 P\n0.986964 0.094783 0.632346 P\n0.486964 0.405217 0.367654 P\n0.013036 0.594783 0.867654 P\n0.513036 0.905217 0.132346 P\n0.877955 0.176178 0.481315 P\n0.377955 0.323822 0.518685 P\n0.122045 0.676178 0.018685 P\n0.622045 0.823822 0.981315 P\n0.122045 0.823822 0.518685 P\n0.622045 0.676178 0.481315 P\n0.877955 0.323822 0.981315 P\n0.377955 0.176178 0.018685 P\n0.926836 0.236675 0.364215 P\n0.426836 0.263325 0.635785 P\n0.073164 0.736675 0.135785 P\n0.573164 0.763325 0.864215 P\n0.073164 0.763325 0.635785 P\n0.573164 0.736675 0.364215 P\n0.926836 0.263325 0.864215 P\n0.426836 0.236675 0.135785 P\n0.311505 0.988979 0.368012 P\n0.811505 0.511021 0.631988 P\n0.688495 0.488979 0.131988 P\n0.188495 0.011021 0.868012 P\n0.688495 0.011021 0.631988 P\n0.188495 0.488979 0.368012 P\n0.311505 0.511021 0.868012 P\n0.811505 0.988979 0.131988 P\n0.632827 0.165665 0.402098 P\n0.132827 0.334335 0.597902 P\n0.367173 0.665665 0.097902 P\n0.867173 0.834335 0.902098 P\n0.367173 0.834335 0.597902 P\n0.867173 0.665665 0.402098 P\n0.632827 0.334335 0.902098 P\n0.132827 0.165665 0.097902 P\n0.812097 0.885452 0.489014 H\n0.312097 0.614548 0.510986 H\n0.187903 0.385452 0.010986 H\n0.687903 0.114548 0.989014 H\n0.187903 0.114548 0.510986 H\n0.687903 0.385452 0.489014 H\n0.812097 0.614548 0.989014 H\n0.312097 0.885452 0.010986 H\n0.644411 0.889189 0.433566 H\n0.144411 0.610811 0.566434 H\n0.355589 0.389189 0.066434 H\n0.855589 0.110811 0.933566 H\n0.355589 0.110811 0.566434 H\n0.855589 0.389189 0.433566 H\n0.644411 0.610811 0.933566 H\n0.144411 0.889189 0.066434 H\n0.395473 0.198399 0.286326 H\n0.895473 0.301601 0.713674 H\n0.604527 0.698399 0.213674 H\n0.104527 0.801601 0.786326 H\n0.604527 0.801601 0.713674 H\n0.104527 0.698399 0.286326 H\n0.395473 0.301601 0.786326 H\n0.895473 0.198399 0.213674 H\n0.268627 0.260829 0.340341 H\n0.768627 0.239171 0.659659 H\n0.731373 0.760829 0.159659 H\n0.231373 0.739171 0.840341 H\n0.731373 0.739171 0.659659 H\n0.231373 0.760829 0.340341 H\n0.268627 0.239171 0.840341 H\n0.768627 0.260829 0.159659 H\n0.631753 0.957805 0.502610 H\n0.131753 0.542195 0.497390 H\n0.368247 0.457805 0.997390 H\n0.868247 0.042195 0.002610 H\n0.368247 0.042195 0.497390 H\n0.868247 0.457805 0.502610 H\n0.631753 0.542195 0.002610 H\n0.131753 0.957805 0.997390 H\n0.210925 0.260402 0.259952 H\n0.710925 0.239598 0.740048 H\n0.789075 0.760402 0.240048 H\n0.289075 0.739598 0.759952 H\n0.789075 0.739598 0.740048 H\n0.289075 0.760402 0.259952 H\n0.210925 0.239598 0.759952 H\n0.710925 0.260402 0.240048 H\n0.307417 0.961530 0.302706 O\n0.807417 0.538470 0.697294 O\n0.692583 0.461530 0.197294 O\n0.192583 0.038470 0.802706 O\n0.692583 0.038470 0.697294 O\n0.192583 0.461530 0.302706 O\n0.307417 0.538470 0.802706 O\n0.807417 0.961530 0.197294 O\n0.686833 0.067525 0.398489 O\n0.186833 0.432475 0.601511 O\n0.313167 0.567525 0.101511 O\n0.813167 0.932475 0.898489 O\n0.313167 0.932475 0.601511 O\n0.813167 0.567525 0.398489 O\n0.686833 0.432475 0.898489 O\n0.186833 0.067525 0.101511 O\n0.031056 0.930743 0.302914 O\n0.531056 0.569257 0.697086 O\n0.968944 0.430743 0.197086 O\n0.468944 0.069257 0.802914 O\n0.968944 0.069257 0.697086 O\n0.468944 0.430743 0.302914 O\n0.031056 0.569257 0.802914 O\n0.531056 0.930743 0.197086 O\n0.175798 0.931938 0.392297 O\n0.675798 0.568062 0.607703 O\n0.824202 0.431938 0.107703 O\n0.324202 0.068062 0.892297 O\n0.824202 0.068062 0.607703 O\n0.324202 0.431938 0.392297 O\n0.175798 0.568062 0.892297 O\n0.675798 0.931938 0.107703 O\n0.752454 0.209502 0.360361 O\n0.252454 0.290498 0.639639 O\n0.247546 0.709502 0.139639 O\n0.747546 0.790498 0.860361 O\n0.247546 0.790498 0.639639 O\n0.747546 0.709502 0.360361 O\n0.752454 0.290498 0.860361 O\n0.252454 0.209502 0.139639 O\n0.966742 0.213897 0.428310 O\n0.466742 0.286103 0.571690 O\n0.033258 0.713897 0.071690 O\n0.533258 0.786103 0.928310 O\n0.033258 0.786103 0.571690 O\n0.533258 0.713897 0.428310 O\n0.966742 0.286103 0.928310 O\n0.466742 0.213897 0.071690 O\n0.995329 0.151623 0.334542 O\n0.495329 0.348377 0.665458 O\n0.004671 0.651623 0.165458 O\n0.504671 0.848377 0.834542 O\n0.004671 0.848377 0.665458 O\n0.504671 0.651623 0.334542 O\n0.995329 0.348377 0.834542 O\n0.495329 0.151623 0.165458 O\n0.227644 0.079898 0.362785 O\n0.727644 0.420102 0.637215 O\n0.772356 0.579898 0.137215 O\n0.272356 0.920102 0.862785 O\n0.772356 0.920102 0.637215 O\n0.272356 0.579898 0.362785 O\n0.227644 0.420102 0.862785 O\n0.727644 0.079898 0.137215 O\n0.130087 0.067931 0.265663 O\n0.630087 0.432069 0.734337 O\n0.869913 0.567931 0.234337 O\n0.369913 0.932069 0.765663 O\n0.869913 0.932069 0.734337 O\n0.369913 0.567931 0.265663 O\n0.130087 0.432069 0.765663 O\n0.630087 0.067931 0.234337 O\n0.704488 0.190314 0.462009 O\n0.204488 0.309686 0.537991 O\n0.295512 0.690314 0.037991 O\n0.795512 0.809686 0.962009 O\n0.295512 0.809686 0.537991 O\n0.795512 0.690314 0.462009 O\n0.704488 0.309686 0.962009 O\n0.204488 0.190314 0.037991 O\n0.889928 0.074859 0.470123 O\n0.389928 0.425141 0.529877 O\n0.110072 0.574859 0.029877 O\n0.610072 0.925141 0.970123 O\n0.110072 0.925141 0.529877 O\n0.610072 0.574859 0.470123 O\n0.889928 0.425141 0.970123 O\n0.389928 0.074859 0.029877 O\n0.917483 0.988854 0.385771 O\n0.417483 0.511146 0.614229 O\n0.082517 0.488854 0.114229 O\n0.582517 0.011146 0.885771 O\n0.082517 0.011146 0.614229 O\n0.582517 0.488854 0.385771 O\n0.917483 0.511146 0.885771 O\n0.417483 0.988854 0.114229 O\n",
"nsites": 224,
"nelements": 4,
"elements": [
"B",
"P",
"H",
"O"
],
"chemical_system": "B-H-O-P",
"density": 1.7045867323454913,
"density_atomic": 0.06148802128096543,
"volume": 3642.9859887090347,
"volume_molar": 9.794006433354275,
"formula_full": "B16 P64 H48 O96",
"formula_reduced": "BP4(HO2)3",
"formula_anonymous": "AB3C4D6",
"energy": -1423.06744884,
"energy_per_atom": -6.352979682321428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1348.52344884,
"band_gap": 4.364,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:48.671000Z",
"spacegroup": 61
},
{
"id": "mp-648264",
"created_at": "2022-09-04T14:42:05.163417Z",
"structure_string": "Os24 C68 S8 O68\n1.0\n11.421261 0.000000 0.000000\n0.000000 14.796962 0.000000\n0.000000 0.000000 17.706865\nOs C S O\n24 68 8 68\ndirect\n0.037446 0.509644 0.925727 Os\n0.753146 0.090934 0.096606 Os\n0.626290 0.806614 0.105456 Os\n0.545250 0.933022 0.684448 Os\n0.275458 0.568329 0.802967 Os\n0.873710 0.193386 0.605456 Os\n0.976002 0.094207 0.731005 Os\n0.454750 0.433022 0.815552 Os\n0.962554 0.009644 0.574273 Os\n0.126290 0.693386 0.894544 Os\n0.775458 0.931671 0.197033 Os\n0.224542 0.431671 0.302967 Os\n0.246854 0.590934 0.403394 Os\n0.253146 0.409066 0.903394 Os\n0.724542 0.068329 0.697033 Os\n0.023998 0.594207 0.768995 Os\n0.537446 0.990356 0.074273 Os\n0.045250 0.566978 0.315552 Os\n0.373710 0.306614 0.394544 Os\n0.954750 0.066978 0.184448 Os\n0.523998 0.905793 0.231005 Os\n0.746854 0.909066 0.596606 Os\n0.462554 0.490356 0.425727 Os\n0.476002 0.405793 0.268995 Os\n0.128360 0.626604 0.232671 C\n0.437221 0.988280 0.752678 C\n0.345563 0.378738 0.987267 C\n0.631318 0.372337 0.291641 C\n0.895400 0.845633 0.189967 C\n0.117116 0.973192 0.596615 C\n0.382884 0.026808 0.096615 C\n0.066073 0.392800 0.976490 C\n0.654437 0.878738 0.512733 C\n0.031654 0.029115 0.817977 C\n0.447667 0.298979 0.213671 C\n0.947667 0.201021 0.786329 C\n0.986432 0.762141 0.892304 C\n0.552333 0.798979 0.286329 C\n0.513257 0.502506 0.901944 C\n0.566073 0.107200 0.023510 C\n0.518218 0.429144 0.512509 C\n0.131318 0.127663 0.708359 C\n0.741881 0.214305 0.120023 C\n0.986743 0.497494 0.401944 C\n0.055217 0.167984 0.163614 C\n0.206907 0.433721 0.197640 C\n0.882884 0.473192 0.903385 C\n0.173078 0.750924 0.987007 C\n0.826922 0.250924 0.512993 C\n0.018218 0.070856 0.487491 C\n0.968346 0.529115 0.682023 C\n0.062779 0.011720 0.252678 C\n0.481782 0.929144 0.987491 C\n0.617116 0.526808 0.403385 C\n0.433927 0.607200 0.476490 C\n0.937221 0.511720 0.247322 C\n0.013257 0.997494 0.098056 C\n0.444783 0.832016 0.663614 C\n0.371640 0.373396 0.732671 C\n0.468346 0.970885 0.317977 C\n0.701728 0.716617 0.162264 C\n0.241881 0.285695 0.879977 C\n0.944783 0.667984 0.336386 C\n0.258119 0.714305 0.379977 C\n0.486743 0.002506 0.598056 C\n0.298272 0.216617 0.337736 C\n0.871640 0.126604 0.267329 C\n0.013568 0.262141 0.607696 C\n0.154437 0.621262 0.487267 C\n0.793093 0.933721 0.302360 C\n0.673078 0.749076 0.012993 C\n0.604600 0.154367 0.689967 C\n0.486432 0.737859 0.107696 C\n0.052333 0.701021 0.713671 C\n0.326922 0.249076 0.487007 C\n0.628360 0.873396 0.767329 C\n0.513568 0.237859 0.392304 C\n0.868682 0.627663 0.791641 C\n0.798272 0.283383 0.662264 C\n0.293093 0.566279 0.697640 C\n0.933927 0.892800 0.523510 C\n0.395400 0.654367 0.810033 C\n0.845563 0.121262 0.012733 C\n0.981782 0.570856 0.012509 C\n0.368682 0.872337 0.208359 C\n0.706907 0.066279 0.802360 C\n0.201728 0.783383 0.837736 C\n0.562779 0.488280 0.747322 C\n0.758119 0.785695 0.620023 C\n0.104600 0.345633 0.310033 C\n0.555217 0.332016 0.836386 C\n0.531654 0.470885 0.182023 C\n0.243768 0.567640 0.943747 S\n0.117879 0.451206 0.800602 S\n0.256232 0.432360 0.443747 S\n0.882121 0.951206 0.699398 S\n0.743768 0.932360 0.056253 S\n0.382121 0.548794 0.300602 S\n0.756232 0.067640 0.556253 S\n0.617879 0.048794 0.199398 S\n0.125220 0.974924 0.293927 O\n0.066814 0.990322 0.870365 O\n0.625220 0.525076 0.706073 O\n0.594757 0.859270 0.461659 O\n0.773142 0.647674 0.806626 O\n0.204015 0.790501 0.039921 O\n0.882248 0.727958 0.348642 O\n0.795985 0.290501 0.460079 O\n0.943956 0.607618 0.065327 O\n0.550908 0.543511 0.951885 O\n0.433186 0.009678 0.370365 O\n0.733000 0.291489 0.133128 O\n0.273142 0.852326 0.193374 O\n0.027939 0.293477 0.314832 O\n0.069345 0.766282 0.678731 O\n0.726858 0.352326 0.306626 O\n0.675029 0.840173 0.817991 O\n0.449092 0.043511 0.548115 O\n0.961318 0.830855 0.486533 O\n0.972061 0.793477 0.185168 O\n0.430655 0.233718 0.178731 O\n0.094757 0.640730 0.538341 O\n0.905037 0.809485 0.892765 O\n0.594963 0.190515 0.392765 O\n0.556044 0.392382 0.565327 O\n0.288046 0.052041 0.108006 O\n0.472061 0.706523 0.814832 O\n0.461318 0.669145 0.513467 O\n0.905243 0.140730 0.961659 O\n0.566814 0.509678 0.129635 O\n0.711954 0.552041 0.391994 O\n0.324971 0.340173 0.682009 O\n0.056044 0.107618 0.434673 O\n0.211954 0.947959 0.608006 O\n0.788046 0.447959 0.891994 O\n0.692674 0.062412 0.867710 O\n0.807326 0.937588 0.367710 O\n0.233000 0.208511 0.866872 O\n0.192674 0.437588 0.132290 O\n0.094963 0.309485 0.607235 O\n0.038682 0.330855 0.013467 O\n0.538682 0.169145 0.986533 O\n0.307326 0.562412 0.632290 O\n0.617752 0.272042 0.848642 O\n0.374780 0.025076 0.793927 O\n0.527939 0.206523 0.685168 O\n0.295985 0.209499 0.539921 O\n0.405037 0.690515 0.107235 O\n0.569345 0.733718 0.321269 O\n0.117752 0.227958 0.151358 O\n0.226858 0.147674 0.693374 O\n0.824971 0.159827 0.317991 O\n0.443956 0.892382 0.934673 O\n0.267000 0.791489 0.366872 O\n0.243153 0.842011 0.803165 O\n0.933186 0.490322 0.629635 O\n0.050908 0.956489 0.048115 O\n0.382248 0.772042 0.651358 O\n0.949092 0.456489 0.451885 O\n0.743153 0.657989 0.196835 O\n0.767000 0.708511 0.633128 O\n0.175029 0.659827 0.182009 O\n0.405243 0.359270 0.038341 O\n0.874780 0.474924 0.206073 O\n0.256847 0.157989 0.303165 O\n0.704015 0.709499 0.960079 O\n0.930655 0.266282 0.821269 O\n0.756847 0.342011 0.696835 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Os",
"C",
"S",
"O"
],
"chemical_system": "C-O-Os-S",
"density": 3.7327129732412785,
"density_atomic": 0.05614110945435297,
"volume": 2992.4595654205386,
"volume_molar": 10.726793286649354,
"formula_full": "Os24 C68 S8 O68",
"formula_reduced": "Os6C17S2O17",
"formula_anonymous": "A2B6C17D17",
"energy": -1422.3301649,
"energy_per_atom": -8.466250981547619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1371.5901649,
"band_gap": 2.0941,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001284,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.021000Z",
"spacegroup": 19
},
{
"id": "mp-1204268",
"created_at": "2022-09-04T14:46:27.907651Z",
"structure_string": "Co4 B40 H124 C72 O4\n1.0\n-8.923407 0.000000 2.198457\n-0.065358 0.000000 -10.853165\n0.000000 -24.990289 0.000000\nCo B H C O\n4 40 124 72 4\ndirect\n0.754127 0.462619 0.386158 Co\n0.254127 0.962619 0.113842 Co\n0.245873 0.537381 0.613842 Co\n0.745873 0.037381 0.886158 Co\n0.950849 0.566388 0.342799 B\n0.450849 0.066388 0.157201 B\n0.049151 0.433612 0.657201 B\n0.549151 0.933612 0.842799 B\n0.997045 0.467885 0.289944 B\n0.497045 0.967885 0.210056 B\n0.002955 0.532115 0.710056 B\n0.502955 0.032115 0.789944 B\n0.761669 0.267996 0.356721 B\n0.261669 0.767996 0.143279 B\n0.238331 0.732004 0.643279 B\n0.738331 0.232004 0.856721 B\n0.987890 0.491716 0.404737 B\n0.487890 0.991716 0.095263 B\n0.012110 0.508284 0.595263 B\n0.512110 0.008284 0.904737 B\n0.108082 0.503198 0.348283 B\n0.608082 0.003198 0.151717 B\n0.891918 0.496802 0.651717 B\n0.391918 0.996802 0.848283 B\n0.885810 0.294717 0.297457 B\n0.385810 0.794717 0.202543 B\n0.114190 0.705283 0.702543 B\n0.614190 0.205283 0.797457 B\n0.887135 0.332588 0.411917 B\n0.387135 0.832588 0.088083 B\n0.112865 0.667412 0.588083 B\n0.612865 0.167412 0.911917 B\n0.070156 0.349353 0.319039 B\n0.570156 0.849353 0.180961 B\n0.929844 0.650647 0.680961 B\n0.429844 0.150647 0.819039 B\n0.942360 0.241299 0.359849 B\n0.442360 0.741299 0.140151 B\n0.057640 0.758701 0.640151 B\n0.557640 0.258701 0.859849 B\n0.074772 0.367007 0.389625 B\n0.574772 0.867007 0.110375 B\n0.925228 0.632993 0.610375 B\n0.425228 0.132993 0.889625 B\n0.488687 0.289744 0.300966 H\n0.988687 0.789744 0.199034 H\n0.511313 0.710256 0.699034 H\n0.011313 0.210256 0.800966 H\n0.603519 0.277138 0.245923 H\n0.103519 0.777138 0.254077 H\n0.396481 0.722862 0.754077 H\n0.896481 0.222862 0.745923 H\n0.969089 0.679060 0.338590 H\n0.469089 0.179060 0.161410 H\n0.030911 0.320940 0.661410 H\n0.530911 0.820940 0.838590 H\n0.498725 0.509466 0.282897 H\n0.998725 0.009466 0.217103 H\n0.501275 0.490534 0.717103 H\n0.001275 0.990534 0.782897 H\n0.537550 0.467850 0.216978 H\n0.037550 0.967850 0.283022 H\n0.462450 0.532150 0.783022 H\n0.962450 0.032150 0.716978 H\n0.798805 0.561160 0.225731 H\n0.298805 0.061160 0.274269 H\n0.201195 0.438840 0.774269 H\n0.701195 0.938840 0.725731 H\n0.739595 0.654480 0.275073 H\n0.239595 0.154480 0.224927 H\n0.260405 0.345520 0.724927 H\n0.760405 0.845520 0.775073 H\n0.035325 0.509232 0.246525 H\n0.535325 0.009232 0.253475 H\n0.964675 0.490768 0.753475 H\n0.464675 0.990768 0.746525 H\n0.660890 0.176410 0.362344 H\n0.160890 0.676410 0.137656 H\n0.339110 0.823590 0.637656 H\n0.839110 0.323590 0.862344 H\n0.027417 0.558909 0.442577 H\n0.527417 0.058909 0.057423 H\n0.972583 0.441091 0.557423 H\n0.472583 0.941091 0.942577 H\n0.227971 0.575989 0.347325 H\n0.727971 0.075989 0.152675 H\n0.772029 0.424011 0.652675 H\n0.272029 0.924011 0.847325 H\n0.854862 0.233764 0.257461 H\n0.354862 0.733764 0.242539 H\n0.145138 0.766236 0.742539 H\n0.645138 0.266236 0.757461 H\n0.853928 0.283992 0.454594 H\n0.353928 0.783992 0.045406 H\n0.146072 0.716008 0.545406 H\n0.646072 0.216008 0.954594 H\n0.163074 0.314689 0.293123 H\n0.663074 0.814689 0.206877 H\n0.836926 0.685311 0.706877 H\n0.336926 0.185311 0.793123 H\n0.948516 0.133316 0.366648 H\n0.448516 0.633316 0.133352 H\n0.051484 0.866684 0.633352 H\n0.551484 0.366684 0.866648 H\n0.172917 0.344501 0.416713 H\n0.672917 0.844501 0.083287 H\n0.827083 0.655499 0.583287 H\n0.327083 0.155499 0.916713 H\n0.765792 0.471658 0.499621 H\n0.265792 0.971658 0.000379 H\n0.234208 0.528342 0.500379 H\n0.734208 0.028342 0.999621 H\n0.530114 0.312404 0.451677 H\n0.030114 0.812404 0.048323 H\n0.469886 0.687596 0.548323 H\n0.969886 0.187596 0.951677 H\n0.437068 0.437391 0.370481 H\n0.937068 0.937391 0.129519 H\n0.562932 0.562609 0.629519 H\n0.062932 0.062609 0.870481 H\n0.529614 0.705922 0.333811 H\n0.029614 0.205922 0.166189 H\n0.470386 0.294078 0.666189 H\n0.970386 0.794078 0.833811 H\n0.715012 0.908794 0.352034 H\n0.215012 0.408794 0.147966 H\n0.284988 0.091206 0.647966 H\n0.784988 0.591206 0.852034 H\n0.898025 0.927193 0.425294 H\n0.398025 0.427193 0.074706 H\n0.101975 0.072807 0.574706 H\n0.601975 0.572807 0.925294 H\n0.906230 0.742658 0.484088 H\n0.406230 0.242658 0.015912 H\n0.093770 0.257342 0.515912 H\n0.593770 0.757342 0.984088 H\n0.379575 0.135948 0.375629 H\n0.879575 0.635948 0.124371 H\n0.620425 0.864052 0.624371 H\n0.120425 0.364052 0.875629 H\n0.190210 0.076928 0.396695 H\n0.690210 0.576928 0.103305 H\n0.809790 0.923072 0.603305 H\n0.309790 0.423072 0.896695 H\n0.178705 0.949054 0.489102 H\n0.678705 0.449054 0.010898 H\n0.821295 0.050946 0.510898 H\n0.321295 0.550946 0.989102 H\n0.361232 0.957271 0.516402 H\n0.861232 0.457271 0.983598 H\n0.638768 0.042729 0.483598 H\n0.138768 0.542729 0.016402 H\n0.231676 0.771436 0.441818 H\n0.731676 0.271436 0.058182 H\n0.768324 0.228564 0.558182 H\n0.268324 0.728564 0.941818 H\n0.427760 0.836716 0.443421 H\n0.927760 0.336716 0.056579 H\n0.572240 0.163284 0.556579 H\n0.072240 0.663284 0.943421 H\n0.410129 0.925607 0.359397 H\n0.910129 0.425607 0.140603 H\n0.589871 0.074393 0.640603 H\n0.089871 0.574393 0.859397 H\n0.211892 0.879718 0.360592 H\n0.711892 0.379718 0.139408 H\n0.788108 0.120282 0.639408 H\n0.288108 0.620282 0.860592 H\n0.814891 0.491396 0.304890 C\n0.314891 0.991396 0.195110 C\n0.185109 0.508604 0.695110 C\n0.685109 0.008604 0.804890 C\n0.726705 0.364593 0.313940 C\n0.226705 0.864593 0.186060 C\n0.273295 0.635407 0.686060 C\n0.773295 0.135407 0.813940 C\n0.588155 0.340104 0.278951 C\n0.088155 0.840104 0.221049 C\n0.411845 0.659896 0.721049 C\n0.911845 0.159896 0.778951 C\n0.577632 0.471787 0.258416 C\n0.077632 0.971787 0.241584 C\n0.422368 0.528213 0.741584 C\n0.922368 0.028213 0.758416 C\n0.736981 0.556434 0.263665 C\n0.236981 0.056434 0.236335 C\n0.263019 0.443566 0.736335 C\n0.763019 0.943566 0.763665 C\n0.728028 0.615446 0.439467 C\n0.228028 0.115446 0.060533 C\n0.271972 0.384554 0.560533 C\n0.771972 0.884554 0.939467 C\n0.704809 0.492929 0.464878 C\n0.204809 0.992929 0.035122 C\n0.295191 0.507071 0.535122 C\n0.795191 0.007071 0.964878 C\n0.579383 0.409894 0.439957 C\n0.079383 0.909894 0.060043 C\n0.420617 0.590106 0.560043 C\n0.920617 0.090106 0.939957 C\n0.530930 0.475898 0.396709 C\n0.030930 0.975898 0.103291 C\n0.469070 0.524102 0.603291 C\n0.969070 0.024102 0.896709 C\n0.619107 0.604434 0.396574 C\n0.119107 0.104434 0.103426 C\n0.380893 0.395566 0.603426 C\n0.880893 0.895566 0.896574 C\n0.614908 0.712133 0.364785 C\n0.114908 0.212133 0.135215 C\n0.385092 0.287867 0.635215 C\n0.885092 0.787867 0.864785 C\n0.716237 0.824299 0.375632 C\n0.216237 0.324299 0.124368 C\n0.283763 0.175701 0.624368 C\n0.783763 0.675701 0.875632 C\n0.822452 0.834937 0.418201 C\n0.322452 0.334937 0.081799 C\n0.177548 0.165063 0.581799 C\n0.677548 0.665063 0.918201 C\n0.829001 0.733498 0.450265 C\n0.329001 0.233498 0.049735 C\n0.170999 0.266502 0.549735 C\n0.670999 0.766502 0.950265 C\n0.305235 0.062499 0.399488 C\n0.805235 0.562499 0.100512 C\n0.694765 0.937501 0.600512 C\n0.194765 0.437501 0.899488 C\n0.298520 0.959172 0.479246 C\n0.798520 0.459172 0.020754 C\n0.701480 0.040828 0.520754 C\n0.201480 0.540828 0.979246 C\n0.318377 0.859592 0.438148 C\n0.818377 0.359592 0.061852 C\n0.681623 0.140408 0.561852 C\n0.181623 0.640408 0.938148 C\n0.310955 0.926332 0.383767 C\n0.810955 0.426332 0.116233 C\n0.689045 0.073668 0.616233 C\n0.189045 0.573668 0.883767 C\n0.356860 0.079393 0.453871 O\n0.856860 0.579393 0.046129 O\n0.643140 0.920607 0.546129 O\n0.143140 0.420607 0.953871 O\n",
"nsites": 244,
"nelements": 5,
"elements": [
"Co",
"B",
"H",
"C",
"O"
],
"chemical_system": "B-C-Co-H-O",
"density": 1.179671719057487,
"density_atomic": 0.10066710508083575,
"volume": 2423.830503559905,
"volume_molar": 5.982232979844029,
"formula_full": "Co4 B40 H124 C72 O4",
"formula_reduced": "CoB10H31C18O",
"formula_anonymous": "ABC10D18E31",
"energy": -1422.2259109,
"energy_per_atom": -5.828794716803278,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1412.9259109,
"band_gap": 1.8064,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0234567,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:39.977000Z",
"spacegroup": 14
},
{
"id": "mp-650858",
"created_at": "2022-09-04T14:46:14.536224Z",
"structure_string": "Co24 Ge8 C76 O76\n1.0\n6.423377 -9.025510 0.000000\n6.423377 9.025510 0.000000\n0.000000 0.000000 26.667061\nCo Ge C O\n24 8 76 76\ndirect\n0.202838 0.202838 0.941931 Co\n0.048971 0.484120 0.883976 Co\n0.702838 0.702838 0.558069 Co\n0.697530 0.697530 0.193402 Co\n0.197530 0.197530 0.306598 Co\n0.111491 0.111491 0.402132 Co\n0.951029 0.515880 0.116024 Co\n0.114433 0.114433 0.850533 Co\n0.015880 0.451029 0.383976 Co\n0.451029 0.015880 0.383976 Co\n0.984120 0.548971 0.616024 Co\n0.614433 0.614433 0.649467 Co\n0.515880 0.951029 0.116024 Co\n0.611491 0.611491 0.097868 Co\n0.548971 0.984120 0.616024 Co\n0.385567 0.385567 0.350533 Co\n0.297162 0.297162 0.441931 Co\n0.484120 0.048971 0.883976 Co\n0.885567 0.885567 0.149467 Co\n0.302470 0.302470 0.806598 Co\n0.388509 0.388509 0.902132 Co\n0.797162 0.797162 0.058069 Co\n0.802470 0.802470 0.693402 Co\n0.888509 0.888509 0.597868 Co\n0.161296 0.328680 0.375420 Ge\n0.171320 0.338704 0.875420 Ge\n0.828680 0.661296 0.124580 Ge\n0.671320 0.838704 0.624580 Ge\n0.661296 0.828680 0.124580 Ge\n0.838704 0.671320 0.624580 Ge\n0.338704 0.171320 0.875420 Ge\n0.328680 0.161296 0.375420 Ge\n0.365241 0.515234 0.317373 C\n0.484766 0.634759 0.682627 C\n0.651106 0.800320 0.234022 C\n0.418800 0.839685 0.612281 C\n0.948832 0.099367 0.406337 C\n0.199680 0.348894 0.765978 C\n0.088584 0.456903 0.617476 C\n0.466170 0.466170 0.403903 C\n0.160315 0.581200 0.387719 C\n0.737320 0.583013 0.522699 C\n0.878678 0.469820 0.056240 C\n0.438624 0.438624 0.806568 C\n0.660315 0.081200 0.112281 C\n0.051168 0.900633 0.593663 C\n0.144776 0.565425 0.833149 C\n0.416987 0.262680 0.477301 C\n0.583013 0.737320 0.522699 C\n0.400633 0.551168 0.906337 C\n0.300320 0.151106 0.265978 C\n0.515234 0.365241 0.317373 C\n0.588584 0.956903 0.882524 C\n0.533830 0.533830 0.596097 C\n0.340988 0.340988 0.969023 C\n0.378678 0.969820 0.443760 C\n0.984766 0.134759 0.817373 C\n0.083013 0.237320 0.977301 C\n0.839685 0.418800 0.612281 C\n0.469820 0.878678 0.056240 C\n0.938624 0.938624 0.693432 C\n0.411416 0.043097 0.117476 C\n0.918800 0.339685 0.887719 C\n0.855224 0.434575 0.166851 C\n0.644776 0.065425 0.666851 C\n0.565425 0.144776 0.833149 C\n0.699680 0.848894 0.734022 C\n0.530180 0.121322 0.943760 C\n0.237320 0.083013 0.977301 C\n0.134759 0.984766 0.817373 C\n0.659012 0.659012 0.030977 C\n0.081200 0.660315 0.112281 C\n0.015234 0.865241 0.182627 C\n0.121322 0.530180 0.943760 C\n0.900633 0.051168 0.593663 C\n0.159012 0.159012 0.469023 C\n0.840988 0.840988 0.530977 C\n0.551168 0.400633 0.906337 C\n0.762680 0.916987 0.022699 C\n0.561376 0.561376 0.193432 C\n0.151106 0.300320 0.265978 C\n0.966170 0.966170 0.096097 C\n0.916987 0.762680 0.022699 C\n0.456903 0.088584 0.617476 C\n0.581200 0.160315 0.387719 C\n0.043097 0.411416 0.117476 C\n0.434575 0.855224 0.166851 C\n0.865241 0.015234 0.182627 C\n0.339685 0.918800 0.887719 C\n0.956903 0.588584 0.882524 C\n0.634759 0.484766 0.682627 C\n0.543097 0.911416 0.382524 C\n0.934575 0.355224 0.333149 C\n0.065425 0.644776 0.666851 C\n0.033830 0.033830 0.903903 C\n0.848894 0.699680 0.734022 C\n0.911416 0.543097 0.382524 C\n0.969820 0.378678 0.443760 C\n0.355224 0.934575 0.333149 C\n0.099367 0.948832 0.406337 C\n0.030180 0.621322 0.556240 C\n0.348894 0.199680 0.765978 C\n0.800320 0.651106 0.234022 C\n0.262680 0.416987 0.477301 C\n0.599367 0.448832 0.093663 C\n0.621322 0.030180 0.556240 C\n0.061376 0.061376 0.306568 C\n0.448832 0.599367 0.093663 C\n0.638088 0.397734 0.706096 O\n0.125486 0.363701 0.235957 O\n0.877573 0.877573 0.490262 O\n0.659863 0.900937 0.881023 O\n0.746007 0.334624 0.605945 O\n0.165376 0.753992 0.105945 O\n0.043095 0.043095 0.072769 O\n0.543095 0.543095 0.427231 O\n0.126223 0.708900 0.698136 O\n0.973098 0.973098 0.296815 O\n0.416615 0.659995 0.908315 O\n0.138088 0.897734 0.793904 O\n0.625486 0.863701 0.264043 O\n0.840005 0.083385 0.408315 O\n0.062110 0.666675 0.517380 O\n0.753992 0.165376 0.105945 O\n0.159863 0.400937 0.618977 O\n0.861912 0.102266 0.206096 O\n0.246007 0.834624 0.894055 O\n0.873777 0.291100 0.301864 O\n0.791100 0.373777 0.198136 O\n0.363701 0.125486 0.235957 O\n0.334624 0.746008 0.605945 O\n0.956905 0.956905 0.927231 O\n0.622427 0.622427 0.990262 O\n0.562110 0.166675 0.982620 O\n0.636299 0.874514 0.764043 O\n0.377573 0.377573 0.009738 O\n0.006566 0.256776 0.002820 O\n0.602266 0.361912 0.293904 O\n0.833325 0.437890 0.017380 O\n0.916615 0.159995 0.591685 O\n0.840137 0.599063 0.381023 O\n0.291100 0.873777 0.301864 O\n0.863701 0.625486 0.264043 O\n0.708900 0.126223 0.698136 O\n0.626223 0.208900 0.801864 O\n0.897734 0.138088 0.793904 O\n0.083385 0.840005 0.408315 O\n0.993434 0.743224 0.997180 O\n0.333325 0.937890 0.482620 O\n0.136299 0.374514 0.735957 O\n0.756776 0.506566 0.497180 O\n0.900937 0.659863 0.881023 O\n0.834624 0.246008 0.894055 O\n0.159995 0.916615 0.591685 O\n0.526902 0.526902 0.796815 O\n0.122427 0.122427 0.509738 O\n0.340005 0.583385 0.091685 O\n0.743224 0.993434 0.997180 O\n0.253992 0.665376 0.394055 O\n0.102266 0.861912 0.206096 O\n0.937890 0.333325 0.482620 O\n0.506566 0.756776 0.497180 O\n0.874514 0.636299 0.764043 O\n0.166675 0.562110 0.982620 O\n0.208900 0.626223 0.801864 O\n0.373777 0.791100 0.198136 O\n0.374514 0.136299 0.735957 O\n0.493434 0.243224 0.502820 O\n0.659995 0.416615 0.908315 O\n0.340137 0.099063 0.118977 O\n0.583385 0.340005 0.091685 O\n0.256776 0.006566 0.002820 O\n0.400937 0.159863 0.618977 O\n0.665376 0.253992 0.394055 O\n0.473098 0.473098 0.203185 O\n0.666675 0.062110 0.517380 O\n0.437890 0.833325 0.017380 O\n0.099063 0.340137 0.118977 O\n0.361912 0.602266 0.293904 O\n0.397734 0.638088 0.706096 O\n0.243224 0.493434 0.502820 O\n0.599063 0.840137 0.381023 O\n0.456905 0.456905 0.572769 O\n0.026902 0.026902 0.703185 O\n",
"nsites": 184,
"nelements": 4,
"elements": [
"Co",
"Ge",
"C",
"O"
],
"chemical_system": "C-Co-Ge-O",
"density": 2.214916590796362,
"density_atomic": 0.059508295229158965,
"volume": 3092.005900882207,
"volume_molar": 10.119834111882206,
"formula_full": "Co24 Ge8 C76 O76",
"formula_reduced": "Co6Ge2(CO)19",
"formula_anonymous": "A2B6C19D19",
"energy": -1420.50588302,
"energy_per_atom": -7.720140668586957,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1328.98188302,
"band_gap": 2.1904,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005598,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:28.530000Z",
"spacegroup": 64
},
{
"id": "mp-1096929",
"created_at": "2022-09-04T14:44:26.749674Z",
"structure_string": "Zr64 S127\n1.0\n-7.418877 -12.849887 -0.000027\n-7.418881 12.849886 0.000031\n0.000008 -0.000052 -26.591321\nZr S\n64 127\ndirect\n0.985546 0.014455 0.989006 Zr\n0.000001 0.999998 0.749635 Zr\n1.000000 -0.000000 0.499978 Zr\n0.999964 0.000037 0.249756 Zr\n0.000934 0.256622 0.002798 Zr\n0.999999 0.250010 0.749814 Zr\n0.000002 0.250009 0.499990 Zr\n0.999968 0.249945 0.250345 Zr\n0.000934 0.494314 0.002799 Zr\n0.999997 0.499985 0.749814 Zr\n0.000003 0.499993 0.499993 Zr\n0.999968 0.500026 0.250344 Zr\n0.985547 0.721096 0.989009 Zr\n0.000001 0.750000 0.749637 Zr\n0.999998 0.749999 0.499979 Zr\n0.999966 0.749932 0.249757 Zr\n0.749920 0.749961 0.000315 Zr\n0.749929 0.749963 0.749960 Zr\n0.749991 0.749995 0.499996 Zr\n0.749888 0.749945 0.249487 Zr\n0.743379 0.999067 0.002798 Zr\n0.749989 0.000001 0.749814 Zr\n0.749991 0.999998 0.499990 Zr\n0.750055 0.000032 0.250345 Zr\n0.749999 0.250000 0.004402 Zr\n0.750000 0.249999 0.749781 Zr\n0.749999 0.250000 0.500041 Zr\n0.750000 0.250000 0.250539 Zr\n0.743380 0.494314 0.002800 Zr\n0.749988 0.499986 0.749812 Zr\n0.749990 0.499992 0.499993 Zr\n0.750057 0.500026 0.250343 Zr\n0.499426 0.500575 0.999709 Zr\n0.499983 0.500017 0.750171 Zr\n0.500002 0.499997 0.499970 Zr\n0.499993 0.500007 0.249918 Zr\n0.499424 0.748850 0.999710 Zr\n0.499982 0.749965 0.750170 Zr\n0.500002 0.750004 0.499969 Zr\n0.499992 0.749984 0.249917 Zr\n0.505686 0.999065 0.002799 Zr\n0.500015 0.000003 0.749814 Zr\n0.500007 0.999998 0.499992 Zr\n0.499974 0.000033 0.250345 Zr\n0.505686 0.256620 0.002800 Zr\n0.500014 0.250012 0.749812 Zr\n0.500007 0.250009 0.499992 Zr\n0.499975 0.249943 0.250343 Zr\n0.250038 0.250080 0.000314 Zr\n0.250037 0.250070 0.749960 Zr\n0.250004 0.250008 0.499996 Zr\n0.250055 0.250112 0.249487 Zr\n0.251150 0.500574 0.999710 Zr\n0.250035 0.500017 0.750170 Zr\n0.249997 0.499999 0.499969 Zr\n0.250016 0.500008 0.249917 Zr\n0.250039 0.749961 0.000312 Zr\n0.250035 0.749964 0.749959 Zr\n0.250004 0.749996 0.499997 Zr\n0.250056 0.749943 0.249487 Zr\n0.278904 0.014454 0.989009 Zr\n0.249999 0.999997 0.749637 Zr\n0.250000 0.000001 0.499978 Zr\n0.250069 0.000036 0.249757 Zr\n0.907694 0.092308 0.939677 S\n0.916623 0.083378 0.695334 S\n0.916658 0.083342 0.445560 S\n0.916431 0.083568 0.195635 S\n0.915063 0.332532 0.947429 S\n0.916681 0.333340 0.695398 S\n0.916639 0.333322 0.445569 S\n0.916413 0.333205 0.195997 S\n0.907696 0.565390 0.939679 S\n0.916624 0.583244 0.695334 S\n0.916656 0.583313 0.445562 S\n0.916432 0.582861 0.195634 S\n0.923775 0.836888 0.948645 S\n0.916441 0.833219 0.695378 S\n0.916663 0.833331 0.445557 S\n0.916730 0.833364 0.195049 S\n0.666549 0.833792 0.946421 S\n0.666473 0.833146 0.695594 S\n0.666677 0.833341 0.445544 S\n0.666709 0.833810 0.195429 S\n0.667467 0.084938 0.947428 S\n0.666661 0.083319 0.695398 S\n0.666678 0.083361 0.445568 S\n0.666795 0.083586 0.195997 S\n0.667468 0.332531 0.947429 S\n0.666661 0.333339 0.695396 S\n0.666679 0.333320 0.445569 S\n0.666795 0.333206 0.195997 S\n0.666549 0.582756 0.946421 S\n0.666472 0.583326 0.695593 S\n0.666675 0.583334 0.445545 S\n0.666709 0.582897 0.195428 S\n0.416667 0.583333 0.944861 S\n0.416668 0.583334 0.695702 S\n0.416668 0.583333 0.445535 S\n0.416668 0.583334 0.195447 S\n0.417246 0.833794 0.946420 S\n0.416674 0.833146 0.695594 S\n0.416665 0.833341 0.445547 S\n0.417103 0.833810 0.195428 S\n0.434609 0.092305 0.939678 S\n0.416755 0.083377 0.695333 S\n0.416687 0.083343 0.445561 S\n0.417138 0.083566 0.195634 S\n0.417245 0.333451 0.946421 S\n0.416673 0.333528 0.695593 S\n0.416666 0.333325 0.445546 S\n0.417102 0.333291 0.195428 S\n0.166207 0.333452 0.946420 S\n0.166854 0.333527 0.695594 S\n0.166660 0.333323 0.445545 S\n0.166191 0.333292 0.195429 S\n0.166206 0.582754 0.946420 S\n0.166854 0.583326 0.695594 S\n0.166659 0.583335 0.445546 S\n0.166191 0.582898 0.195428 S\n0.163111 0.836890 0.948645 S\n0.166780 0.833220 0.695379 S\n0.166670 0.833330 0.445558 S\n0.166636 0.833364 0.195049 S\n0.163112 0.076224 0.948645 S\n0.166781 0.083558 0.695379 S\n0.166669 0.083337 0.445557 S\n0.166635 0.083270 0.195049 S\n0.833532 0.916829 0.804322 S\n0.833333 0.916666 0.554418 S\n0.833631 0.916280 0.304238 S\n0.839968 0.921436 0.052212 S\n0.833294 0.166706 0.804261 S\n0.833345 0.166655 0.554436 S\n0.833510 0.166491 0.304848 S\n0.833767 0.166234 0.057044 S\n0.833294 0.416590 0.804261 S\n0.833347 0.416694 0.554438 S\n0.833510 0.417019 0.304847 S\n0.833770 0.417536 0.057046 S\n0.833532 0.666702 0.804323 S\n0.833331 0.666668 0.554419 S\n0.833628 0.667348 0.304238 S\n0.839969 0.668536 0.052214 S\n0.583481 0.666741 0.804602 S\n0.583312 0.666657 0.554414 S\n0.583609 0.666802 0.304168 S\n0.584633 0.667317 0.054843 S\n0.583480 0.916959 0.804394 S\n0.583324 0.916650 0.554418 S\n0.583151 0.916302 0.304615 S\n0.582504 0.915009 0.058684 S\n0.583409 0.166706 0.804261 S\n0.583306 0.166653 0.554438 S\n0.582981 0.166492 0.304847 S\n0.582464 0.166230 0.057045 S\n0.583480 0.416520 0.804395 S\n0.583325 0.416677 0.554420 S\n0.583151 0.416847 0.304614 S\n0.582504 0.417497 0.058685 S\n0.333259 0.416519 0.804601 S\n0.333343 0.416689 0.554413 S\n0.333197 0.416390 0.304168 S\n0.332683 0.415367 0.054844 S\n0.333261 0.666741 0.804601 S\n0.333345 0.666656 0.554413 S\n0.333196 0.666804 0.304169 S\n0.332681 0.667319 0.054844 S\n0.333298 0.916830 0.804322 S\n0.333332 0.916665 0.554419 S\n0.332651 0.916279 0.304239 S\n0.331465 0.921433 0.052213 S\n0.333299 0.166469 0.804322 S\n0.333331 0.166668 0.554419 S\n0.332652 0.166372 0.304238 S\n0.331463 0.160031 0.052214 S\n0.083170 0.166468 0.804322 S\n0.083333 0.166667 0.554418 S\n0.083720 0.166369 0.304238 S\n0.078564 0.160032 0.052212 S\n0.083042 0.416521 0.804394 S\n0.083351 0.416675 0.554419 S\n0.083698 0.416848 0.304615 S\n0.084990 0.417495 0.058685 S\n0.083171 0.666702 0.804322 S\n0.083334 0.666667 0.554419 S\n0.083721 0.667348 0.304239 S\n0.078566 0.668534 0.052213 S\n0.083333 0.916667 0.804138 S\n0.083332 0.916667 0.554410 S\n0.083333 0.916667 0.304118 S\n",
"nsites": 191,
"nelements": 2,
"elements": [
"Zr",
"S"
],
"chemical_system": "S-Zr",
"density": 3.2459450477250322,
"density_atomic": 0.03767262471860288,
"volume": 5069.9944967116535,
"volume_molar": 15.985455765247611,
"formula_full": "Zr64 S127",
"formula_reduced": "Zr64S127",
"formula_anonymous": "A64B127",
"energy": -1420.3089685,
"energy_per_atom": -7.4361726099476435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1356.4279685,
"band_gap": 0.1021,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1107984,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.914000Z",
"spacegroup": 156
},
{
"id": "mp-1203908",
"created_at": "2022-09-04T14:45:31.233066Z",
"structure_string": "Ga24 P24 H48 C8 N8 O104\n1.0\n-10.406787 0.000000 0.000000\n-0.000000 0.000000 -14.385952\n0.000000 -17.252111 0.000000\nGa P H C N O\n24 24 48 8 8 104\ndirect\n0.383177 0.743092 0.805542 Ga\n0.883177 0.256908 0.694458 Ga\n0.616823 0.756908 0.305542 Ga\n0.116823 0.243092 0.194458 Ga\n0.616823 0.256908 0.194458 Ga\n0.116823 0.743092 0.305542 Ga\n0.383177 0.243092 0.694458 Ga\n0.883177 0.756908 0.805542 Ga\n0.379807 0.560100 0.105135 Ga\n0.879807 0.439900 0.394865 Ga\n0.620193 0.939900 0.605135 Ga\n0.120193 0.060100 0.894865 Ga\n0.620193 0.439900 0.894865 Ga\n0.120193 0.560100 0.605135 Ga\n0.379807 0.060100 0.394865 Ga\n0.879807 0.939900 0.105135 Ga\n0.156644 0.972440 0.692082 Ga\n0.656644 0.027560 0.807918 Ga\n0.843356 0.527560 0.192082 Ga\n0.343356 0.472440 0.307918 Ga\n0.843356 0.027560 0.307918 Ga\n0.343356 0.972440 0.192082 Ga\n0.156644 0.472440 0.807918 Ga\n0.656644 0.527560 0.692082 Ga\n0.134207 0.752671 0.699553 P\n0.634207 0.247329 0.800447 P\n0.865793 0.747329 0.199553 P\n0.365793 0.252671 0.300447 P\n0.865793 0.247329 0.300447 P\n0.365793 0.752671 0.199553 P\n0.134207 0.252671 0.800447 P\n0.634207 0.747329 0.699553 P\n0.368360 0.566627 0.915569 P\n0.868360 0.433373 0.584431 P\n0.631640 0.933373 0.415569 P\n0.131640 0.066627 0.084431 P\n0.631640 0.433373 0.084431 P\n0.131640 0.566627 0.415569 P\n0.368360 0.066627 0.584431 P\n0.868360 0.933373 0.915569 P\n0.367322 0.954800 0.844013 P\n0.867322 0.045200 0.655987 P\n0.632678 0.545200 0.344013 P\n0.132678 0.454800 0.155987 P\n0.632678 0.045200 0.155987 P\n0.132678 0.954800 0.344013 P\n0.367322 0.454800 0.655987 P\n0.867322 0.545200 0.844013 P\n0.476537 0.632041 0.460473 H\n0.976537 0.367959 0.039527 H\n0.523463 0.867959 0.960473 H\n0.023463 0.132041 0.539527 H\n0.523463 0.367959 0.539527 H\n0.023463 0.632041 0.960473 H\n0.476537 0.132041 0.039527 H\n0.976537 0.867959 0.460473 H\n0.493326 0.628203 0.557377 H\n0.993326 0.371797 0.942623 H\n0.506674 0.871797 0.057377 H\n0.006674 0.128203 0.442623 H\n0.506674 0.371797 0.442623 H\n0.006674 0.628203 0.057377 H\n0.493326 0.128203 0.942623 H\n0.993326 0.871797 0.557377 H\n0.351467 0.606036 0.517251 H\n0.851467 0.393964 0.982749 H\n0.648533 0.893964 0.017251 H\n0.148533 0.106036 0.482749 H\n0.648533 0.393964 0.482749 H\n0.148533 0.606036 0.017251 H\n0.351467 0.106036 0.982749 H\n0.851467 0.893964 0.517251 H\n0.484970 0.789154 0.513507 H\n0.984970 0.210846 0.986493 H\n0.515030 0.710846 0.013507 H\n0.015030 0.289154 0.486493 H\n0.515030 0.210846 0.486493 H\n0.015030 0.789154 0.013507 H\n0.484970 0.289154 0.986493 H\n0.984970 0.710846 0.513507 H\n0.335639 0.764475 0.467265 H\n0.835639 0.235525 0.032735 H\n0.664361 0.735525 0.967265 H\n0.164361 0.264475 0.532735 H\n0.664361 0.235525 0.532735 H\n0.164361 0.764475 0.967265 H\n0.335639 0.264475 0.032735 H\n0.835639 0.735525 0.467265 H\n0.345721 0.760769 0.570349 H\n0.845721 0.239231 0.929651 H\n0.654279 0.739231 0.070348 H\n0.154279 0.260769 0.429652 H\n0.654279 0.239231 0.429652 H\n0.154279 0.760769 0.070348 H\n0.345721 0.260769 0.929651 H\n0.845721 0.739231 0.570349 H\n0.397349 0.747637 0.516391 C\n0.897349 0.252363 0.983609 C\n0.602651 0.752363 0.016391 C\n0.102651 0.247637 0.483609 C\n0.602651 0.252363 0.483609 C\n0.102651 0.747637 0.016391 C\n0.397349 0.247637 0.983609 C\n0.897349 0.752363 0.516391 C\n0.432664 0.647262 0.512655 N\n0.932664 0.352738 0.987345 N\n0.567336 0.852738 0.012655 N\n0.067336 0.147262 0.487345 N\n0.567336 0.352738 0.487345 N\n0.067336 0.647262 0.012655 N\n0.432664 0.147262 0.987345 N\n0.932664 0.852738 0.512655 N\n0.351455 0.604216 0.998644 O\n0.851455 0.395784 0.501356 O\n0.648545 0.895784 0.498644 O\n0.148545 0.104216 0.001356 O\n0.648545 0.395784 0.001356 O\n0.148545 0.604216 0.498644 O\n0.351455 0.104216 0.501356 O\n0.851455 0.895784 0.998644 O\n0.402868 0.850879 0.863755 O\n0.902868 0.149121 0.636245 O\n0.597132 0.649121 0.363755 O\n0.097132 0.350879 0.136245 O\n0.597132 0.149121 0.136245 O\n0.097132 0.850879 0.363755 O\n0.402868 0.350879 0.636245 O\n0.902868 0.649121 0.863755 O\n0.317737 0.964576 0.759808 O\n0.817737 0.035424 0.740192 O\n0.682263 0.535424 0.259808 O\n0.182263 0.464576 0.240192 O\n0.682263 0.035424 0.240192 O\n0.182263 0.964576 0.259808 O\n0.317737 0.464576 0.740192 O\n0.817737 0.535424 0.759808 O\n0.232251 0.544910 0.884951 O\n0.732251 0.455090 0.615049 O\n0.767749 0.955090 0.384951 O\n0.267749 0.044910 0.115049 O\n0.767749 0.455090 0.115049 O\n0.267749 0.544910 0.384951 O\n0.232251 0.044910 0.615049 O\n0.732251 0.955090 0.884951 O\n0.266747 0.984438 0.905461 O\n0.766747 0.015562 0.594539 O\n0.733253 0.515562 0.405461 O\n0.233253 0.484438 0.094539 O\n0.733253 0.015562 0.094539 O\n0.233253 0.984438 0.405461 O\n0.266747 0.484438 0.594539 O\n0.766747 0.515562 0.905461 O\n0.167126 0.847648 0.663244 O\n0.667126 0.152352 0.836756 O\n0.832874 0.652352 0.163244 O\n0.332874 0.347648 0.336756 O\n0.832874 0.152352 0.336756 O\n0.332874 0.847648 0.163244 O\n0.167126 0.347648 0.836756 O\n0.667126 0.652352 0.663244 O\n0.164396 0.682198 0.635115 O\n0.664396 0.317802 0.864885 O\n0.835604 0.817802 0.135115 O\n0.335604 0.182198 0.364885 O\n0.835604 0.317802 0.364885 O\n0.335604 0.682198 0.135115 O\n0.164396 0.182198 0.864885 O\n0.664396 0.817802 0.635115 O\n0.433538 0.644487 0.866095 O\n0.933538 0.355513 0.633905 O\n0.566462 0.855513 0.366095 O\n0.066462 0.144487 0.133905 O\n0.566462 0.355513 0.133905 O\n0.066462 0.644487 0.366095 O\n0.433538 0.144487 0.633905 O\n0.933538 0.855513 0.866095 O\n0.487718 0.014698 0.857884 O\n0.987718 0.985302 0.642116 O\n0.512282 0.485302 0.357884 O\n0.012282 0.514698 0.142116 O\n0.512282 0.985302 0.142116 O\n0.012282 0.014698 0.357884 O\n0.487718 0.514698 0.642116 O\n0.987718 0.485302 0.857884 O\n0.101055 0.023321 0.784915 O\n0.601055 0.976679 0.715085 O\n0.898945 0.476679 0.284915 O\n0.398945 0.523321 0.215085 O\n0.898945 0.976679 0.215085 O\n0.398945 0.023321 0.284915 O\n0.101055 0.523321 0.715085 O\n0.601055 0.476679 0.784915 O\n0.451746 0.478027 0.914697 O\n0.951746 0.521973 0.585303 O\n0.548254 0.021973 0.414697 O\n0.048254 0.978027 0.085303 O\n0.548254 0.521973 0.085303 O\n0.048254 0.478027 0.414697 O\n0.451746 0.978027 0.585303 O\n0.951746 0.021973 0.914697 O\n0.213527 0.733963 0.774468 O\n0.713527 0.266037 0.725532 O\n0.786473 0.766037 0.274468 O\n0.286473 0.233963 0.225532 O\n0.786473 0.266037 0.225532 O\n0.286473 0.733963 0.274468 O\n0.213527 0.233963 0.725532 O\n0.713527 0.766037 0.774468 O\n0.989336 0.748501 0.720334 O\n0.489336 0.251499 0.779666 O\n0.010664 0.751499 0.220334 O\n0.510664 0.248501 0.279666 O\n0.010664 0.251499 0.279666 O\n0.510664 0.748501 0.220334 O\n0.989336 0.248501 0.779666 O\n0.489336 0.751499 0.720334 O\n",
"nsites": 216,
"nelements": 6,
"elements": [
"Ga",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Ga-H-N-O-P",
"density": 2.7884255170323224,
"density_atomic": 0.08362887118293001,
"volume": 2582.840075977123,
"volume_molar": 7.201030786158949,
"formula_full": "Ga24 P24 H48 C8 N8 O104",
"formula_reduced": "Ga3P3H6CNO13",
"formula_anonymous": "ABC3D3E6F13",
"energy": -1417.42386616,
"energy_per_atom": -6.562147528518518,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1343.08786616,
"band_gap": 0.5267,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0000002,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.925000Z",
"spacegroup": 61
},
{
"id": "mp-704102",
"created_at": "2022-09-04T14:39:16.060507Z",
"structure_string": "Mo24 S24 O144\n1.0\n8.799899 0.000000 0.000000\n0.000000 12.375577 0.000000\n0.000000 0.000000 25.444965\nMo S O\n24 24 144\ndirect\n0.499523 0.745330 0.338384 Mo\n0.015927 0.238647 0.491732 Mo\n0.479839 0.490305 0.171537 Mo\n0.001277 0.489833 0.321196 Mo\n0.009616 0.478838 0.004866 Mo\n0.000477 0.745330 0.838384 Mo\n0.023357 0.248953 0.845628 Mo\n0.976643 0.748953 0.154372 Mo\n0.984073 0.738647 0.508268 Mo\n0.498723 0.489833 0.821196 Mo\n0.490384 0.478838 0.504866 Mo\n0.979839 0.990305 0.328463 Mo\n0.509616 0.978838 0.495134 Mo\n0.990384 0.978838 0.995134 Mo\n0.515927 0.738647 0.008268 Mo\n0.998723 0.989833 0.678804 Mo\n0.501277 0.989833 0.178804 Mo\n0.523357 0.748953 0.654372 Mo\n0.500477 0.245330 0.661616 Mo\n0.999523 0.245330 0.161616 Mo\n0.520161 0.990305 0.828463 Mo\n0.476643 0.248953 0.345628 Mo\n0.020161 0.490305 0.671537 Mo\n0.484073 0.238647 0.991732 Mo\n0.879514 0.226808 0.976798 S\n0.093007 0.738402 0.366988 S\n0.138330 0.736619 0.706045 S\n0.883880 0.488816 0.463338 S\n0.616120 0.488816 0.963338 S\n0.403434 0.996614 0.690534 S\n0.638330 0.236619 0.793955 S\n0.861670 0.236619 0.293955 S\n0.865691 0.503039 0.131813 S\n0.903434 0.496614 0.809466 S\n0.120486 0.726808 0.023202 S\n0.383880 0.988816 0.036662 S\n0.593007 0.238402 0.133012 S\n0.361670 0.736619 0.206045 S\n0.365691 0.003039 0.368187 S\n0.379514 0.726808 0.523202 S\n0.620486 0.226808 0.476798 S\n0.906993 0.238402 0.633012 S\n0.116120 0.988816 0.536662 S\n0.096566 0.996614 0.190534 S\n0.406993 0.738402 0.866988 S\n0.596566 0.496614 0.309466 S\n0.134309 0.003039 0.868187 S\n0.634309 0.503039 0.631813 S\n0.798873 0.773050 0.498390 O\n0.648492 0.256537 0.737371 O\n0.429307 0.824908 0.492685 O\n0.494932 0.227937 0.925156 O\n0.593327 0.745245 0.716768 O\n0.032509 0.077778 0.508467 O\n0.851508 0.256537 0.237371 O\n0.497840 0.504448 0.754702 O\n0.083282 0.889595 0.504059 O\n0.581877 0.335557 0.822449 O\n0.696525 0.962795 0.804396 O\n0.866923 0.251714 0.920746 O\n0.005068 0.227937 0.425156 O\n0.780067 0.510063 0.963780 O\n0.479588 0.650470 0.195050 O\n0.148492 0.756537 0.762629 O\n0.496718 0.144323 0.486326 O\n0.665366 0.489901 0.575523 O\n0.633077 0.251714 0.420746 O\n0.104134 0.476875 0.946393 O\n0.351508 0.756537 0.262629 O\n0.918123 0.335557 0.322449 O\n0.395866 0.476875 0.446393 O\n0.071004 0.900768 0.845459 O\n0.906673 0.745245 0.216768 O\n0.262939 0.688023 0.000240 O\n0.737061 0.188023 0.999760 O\n0.053405 0.504884 0.606042 O\n0.345165 0.266891 0.700110 O\n0.418123 0.835557 0.177551 O\n0.003282 0.144323 0.986326 O\n0.762939 0.188023 0.499760 O\n0.916718 0.389595 0.495941 O\n0.943357 0.403471 0.845263 O\n0.181100 0.268455 0.883291 O\n0.443357 0.903471 0.654737 O\n0.818900 0.768455 0.116709 O\n0.024574 0.753527 0.418615 O\n0.845165 0.766891 0.799890 O\n0.219933 0.010063 0.036220 O\n0.165366 0.989901 0.924477 O\n0.349469 0.460723 0.549986 O\n0.604134 0.976875 0.553607 O\n0.237061 0.688023 0.500240 O\n0.946595 0.004884 0.393958 O\n0.895866 0.976875 0.053607 O\n0.253321 0.036094 0.675086 O\n0.196525 0.462795 0.695604 O\n0.834634 0.489901 0.075523 O\n0.744395 0.213670 0.630610 O\n0.150531 0.460723 0.049986 O\n0.020735 0.582921 0.820529 O\n0.784161 0.205070 0.816362 O\n0.731117 0.535496 0.161672 O\n0.701127 0.773050 0.998390 O\n0.967491 0.577778 0.491533 O\n0.931345 0.337113 0.666568 O\n0.086998 0.962405 0.245330 O\n0.186327 0.461659 0.335304 O\n0.284161 0.705070 0.683638 O\n0.246679 0.036094 0.175086 O\n0.490118 0.085339 0.359810 O\n0.255605 0.713670 0.369390 O\n0.576806 0.727392 0.399191 O\n0.571004 0.400768 0.654541 O\n0.556643 0.403471 0.345263 O\n0.586998 0.462405 0.254670 O\n0.945331 0.476051 0.410594 O\n0.081877 0.835557 0.677551 O\n0.979588 0.150470 0.304950 O\n0.849469 0.960723 0.950014 O\n0.244395 0.713670 0.869390 O\n0.553405 0.004884 0.893958 O\n0.568655 0.337113 0.166568 O\n0.406673 0.245245 0.283232 O\n0.997840 0.004448 0.745298 O\n0.681100 0.768455 0.616709 O\n0.431345 0.837113 0.833432 O\n0.215839 0.705070 0.183638 O\n0.423194 0.227392 0.600809 O\n0.508098 0.151115 0.161991 O\n0.991902 0.151115 0.661991 O\n0.996718 0.644323 0.013674 O\n0.928996 0.400768 0.154541 O\n0.505068 0.727937 0.074844 O\n0.803475 0.962795 0.304396 O\n0.929307 0.324908 0.007315 O\n0.002160 0.504448 0.254702 O\n0.979265 0.082921 0.179471 O\n0.054669 0.976051 0.589406 O\n0.746679 0.536094 0.324914 O\n0.366923 0.751714 0.579254 O\n0.509882 0.585339 0.640190 O\n0.467491 0.077778 0.008467 O\n0.318900 0.268455 0.383291 O\n0.093327 0.245245 0.783232 O\n0.070693 0.824908 0.992685 O\n0.753321 0.536094 0.824914 O\n0.654835 0.766891 0.299890 O\n0.201127 0.273050 0.501610 O\n0.133077 0.751714 0.079254 O\n0.715839 0.205070 0.316362 O\n0.154835 0.266891 0.200110 O\n0.990118 0.585339 0.140190 O\n0.520735 0.082921 0.679471 O\n0.650531 0.960723 0.450014 O\n0.280067 0.010063 0.536220 O\n0.768883 0.535496 0.661672 O\n0.994932 0.727937 0.574844 O\n0.416718 0.889595 0.004059 O\n0.491902 0.651115 0.838009 O\n0.686327 0.961659 0.164696 O\n0.502160 0.004448 0.245298 O\n0.719933 0.510063 0.463780 O\n0.020412 0.650470 0.695050 O\n0.755605 0.213670 0.130610 O\n0.975426 0.253527 0.581385 O\n0.554669 0.476051 0.910594 O\n0.475426 0.753527 0.918615 O\n0.303475 0.462795 0.195604 O\n0.570693 0.324908 0.507315 O\n0.813673 0.961659 0.664696 O\n0.008098 0.651115 0.338009 O\n0.413002 0.962405 0.745330 O\n0.479265 0.582921 0.320529 O\n0.445331 0.976051 0.089406 O\n0.520412 0.150470 0.804950 O\n0.913002 0.462405 0.754670 O\n0.076806 0.227392 0.100809 O\n0.334634 0.989901 0.424477 O\n0.524574 0.253527 0.081385 O\n0.231117 0.035496 0.338328 O\n0.313673 0.461659 0.835304 O\n0.056643 0.903471 0.154737 O\n0.532509 0.577778 0.991533 O\n0.923194 0.727392 0.899191 O\n0.268883 0.035496 0.838328 O\n0.428996 0.900768 0.345459 O\n0.298873 0.273050 0.001610 O\n0.068655 0.837113 0.333432 O\n0.503282 0.644323 0.513674 O\n0.009882 0.085339 0.859810 O\n0.446595 0.504884 0.106042 O\n0.583282 0.389595 0.995941 O\n",
"nsites": 192,
"nelements": 3,
"elements": [
"Mo",
"S",
"O"
],
"chemical_system": "Mo-O-S",
"density": 3.221558853653101,
"density_atomic": 0.06928771298760697,
"volume": 2771.0540833457985,
"volume_molar": 8.691498824729777,
"formula_full": "Mo24 S24 O144",
"formula_reduced": "MoSO6",
"formula_anonymous": "ABC6",
"energy": -1416.0053869,
"energy_per_atom": -7.375028056770834,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1240.2293869,
"band_gap": 2.6943,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025833,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.401000Z",
"spacegroup": 33
},
{
"id": "mp-619577",
"created_at": "2022-09-04T14:48:03.469945Z",
"structure_string": "K16 V16 P32 O120\n1.0\n9.660646 0.000000 0.000000\n0.000000 11.671497 0.000000\n0.000000 0.000000 22.407300\nK V P O\n16 16 32 120\ndirect\n0.065861 0.346032 0.438307 K\n0.565861 0.653968 0.061693 K\n0.934139 0.653968 0.561693 K\n0.036374 0.800248 0.865003 K\n0.565861 0.153968 0.438307 K\n0.463626 0.300248 0.134997 K\n0.434139 0.846032 0.561693 K\n0.536374 0.199752 0.634997 K\n0.036374 0.300248 0.634997 K\n0.065861 0.846032 0.061693 K\n0.934139 0.153968 0.938307 K\n0.536374 0.699752 0.865003 K\n0.463626 0.800248 0.365003 K\n0.434139 0.346032 0.938307 K\n0.963626 0.199752 0.134997 K\n0.963626 0.699752 0.365003 K\n0.757882 0.880480 0.469613 V\n0.257882 0.619520 0.469613 V\n0.016712 0.568038 0.724931 V\n0.483288 0.068038 0.275069 V\n0.242118 0.619520 0.969613 V\n0.257882 0.119520 0.030387 V\n0.516712 0.931962 0.724931 V\n0.983288 0.431962 0.275069 V\n0.742118 0.380480 0.530387 V\n0.757882 0.380480 0.030387 V\n0.016712 0.068038 0.775069 V\n0.483288 0.568038 0.224931 V\n0.516712 0.431962 0.775069 V\n0.983288 0.931962 0.224931 V\n0.242118 0.119520 0.530387 V\n0.742118 0.880480 0.969613 V\n0.719498 0.940177 0.113019 P\n0.125243 0.380517 0.029949 P\n0.219498 0.559823 0.113019 P\n0.480582 0.348916 0.308334 P\n0.374757 0.880517 0.970051 P\n0.270159 0.527034 0.332122 P\n0.280502 0.059823 0.886981 P\n0.229841 0.027034 0.667878 P\n0.874757 0.119483 0.529949 P\n0.719498 0.440177 0.386981 P\n0.125243 0.880517 0.470051 P\n0.770159 0.472966 0.167878 P\n0.780502 0.440177 0.886981 P\n0.729841 0.472966 0.667878 P\n0.874757 0.619483 0.970051 P\n0.219498 0.059823 0.386981 P\n0.519418 0.651084 0.691666 P\n0.729841 0.972966 0.832122 P\n0.374757 0.380517 0.529949 P\n0.270159 0.027034 0.167878 P\n0.229841 0.527034 0.832122 P\n0.980582 0.151084 0.308334 P\n0.019418 0.348916 0.808334 P\n0.770159 0.972966 0.332122 P\n0.625243 0.119483 0.029949 P\n0.980582 0.651084 0.191666 P\n0.625243 0.619483 0.470051 P\n0.480582 0.848916 0.191666 P\n0.780502 0.940177 0.613019 P\n0.019418 0.848916 0.691666 P\n0.280502 0.559823 0.613019 P\n0.519418 0.151084 0.808334 P\n0.874279 0.869614 0.659054 O\n0.625591 0.525432 0.162331 O\n0.017716 0.671113 0.976092 O\n0.551923 0.276356 0.816103 O\n0.448077 0.223644 0.316103 O\n0.167448 0.961256 0.520765 O\n0.905487 0.414409 0.536122 O\n0.702481 0.884432 0.881120 O\n0.374279 0.630386 0.659054 O\n0.625721 0.869614 0.159054 O\n0.874698 0.580196 0.152129 O\n0.014202 0.896141 0.754574 O\n0.374698 0.919804 0.152129 O\n0.482284 0.671113 0.476092 O\n0.756178 0.358046 0.939250 O\n0.051923 0.223644 0.816103 O\n0.625591 0.025432 0.337669 O\n0.194956 0.073590 0.729429 O\n0.594513 0.914409 0.463878 O\n0.832552 0.538744 0.020765 O\n0.344930 0.515772 0.144656 O\n0.155070 0.515772 0.644656 O\n0.583668 0.617698 0.276504 O\n0.260302 0.291434 0.541388 O\n0.482284 0.171113 0.023908 O\n0.405487 0.085591 0.536122 O\n0.167448 0.461256 0.979235 O\n0.194956 0.573590 0.770571 O\n0.702481 0.384432 0.618880 O\n0.916332 0.617698 0.776504 O\n0.517716 0.828887 0.976092 O\n0.916332 0.117698 0.723496 O\n0.260302 0.791434 0.958612 O\n0.874698 0.080196 0.347871 O\n0.485798 0.396141 0.245426 O\n0.760302 0.208566 0.541388 O\n0.379517 0.457653 0.591858 O\n0.305044 0.573590 0.270571 O\n0.017716 0.171113 0.523908 O\n0.985798 0.603859 0.254574 O\n0.667448 0.038744 0.979235 O\n0.985798 0.103859 0.245426 O\n0.305044 0.073590 0.229429 O\n0.594513 0.414409 0.036122 O\n0.125302 0.419804 0.847871 O\n0.014202 0.396141 0.745426 O\n0.620483 0.042347 0.091858 O\n0.583668 0.117698 0.223496 O\n0.125721 0.630386 0.159054 O\n0.256178 0.141954 0.939250 O\n0.485798 0.896141 0.254574 O\n0.739698 0.708566 0.458612 O\n0.297519 0.115568 0.118880 O\n0.625302 0.080196 0.847871 O\n0.797519 0.384432 0.118880 O\n0.739698 0.208566 0.041388 O\n0.083668 0.382302 0.223496 O\n0.202481 0.115568 0.618880 O\n0.379517 0.957653 0.908142 O\n0.879517 0.042347 0.591858 O\n0.948077 0.276356 0.316103 O\n0.239698 0.291434 0.041388 O\n0.125302 0.919804 0.652129 O\n0.374279 0.130386 0.840946 O\n0.743822 0.858046 0.060750 O\n0.760302 0.708566 0.958612 O\n0.332552 0.961256 0.020765 O\n0.374409 0.474568 0.837669 O\n0.332552 0.461256 0.479235 O\n0.405487 0.585591 0.963878 O\n0.344930 0.015772 0.355344 O\n0.625302 0.580196 0.652129 O\n0.844930 0.984228 0.144656 O\n0.448077 0.723644 0.183897 O\n0.655070 0.984228 0.644656 O\n0.879517 0.542347 0.908142 O\n0.416332 0.882302 0.776504 O\n0.051923 0.723644 0.683897 O\n0.094513 0.085591 0.036122 O\n0.374698 0.419804 0.347871 O\n0.120483 0.457653 0.091858 O\n0.844930 0.484228 0.355344 O\n0.620483 0.542347 0.408142 O\n0.743822 0.358046 0.439250 O\n0.202481 0.615568 0.881120 O\n0.125721 0.130386 0.340946 O\n0.874279 0.369614 0.840946 O\n0.694956 0.426410 0.729429 O\n0.416332 0.382302 0.723496 O\n0.155070 0.015772 0.855344 O\n0.832552 0.038744 0.479235 O\n0.948077 0.776356 0.183897 O\n0.874409 0.025432 0.837669 O\n0.625721 0.369614 0.340946 O\n0.982284 0.328887 0.023908 O\n0.982284 0.828887 0.476092 O\n0.756178 0.858046 0.560750 O\n0.239698 0.791434 0.458612 O\n0.514202 0.103859 0.745426 O\n0.805044 0.426410 0.229429 O\n0.694956 0.926410 0.770571 O\n0.083668 0.882302 0.276504 O\n0.655070 0.484228 0.855344 O\n0.667448 0.538744 0.520765 O\n0.243822 0.141954 0.439250 O\n0.517716 0.328887 0.523908 O\n0.514202 0.603859 0.754574 O\n0.120483 0.957653 0.408142 O\n0.125591 0.974568 0.162331 O\n0.905487 0.914409 0.963878 O\n0.874409 0.525432 0.662331 O\n0.297519 0.615568 0.381120 O\n0.797519 0.884432 0.381120 O\n0.256178 0.641954 0.560750 O\n0.094513 0.585591 0.463878 O\n0.243822 0.641954 0.060750 O\n0.551923 0.776356 0.683897 O\n0.374409 0.974568 0.662331 O\n0.125591 0.474568 0.337669 O\n0.805044 0.926410 0.270571 O\n",
"nsites": 184,
"nelements": 4,
"elements": [
"K",
"V",
"P",
"O"
],
"chemical_system": "K-O-P-V",
"density": 2.860146633646687,
"density_atomic": 0.0728275270508065,
"volume": 2526.5172037440802,
"volume_molar": 8.269044692124158,
"formula_full": "K16 V16 P32 O120",
"formula_reduced": "K2V2P4O15",
"formula_anonymous": "A2B2C4D15",
"energy": -1414.77650196,
"energy_per_atom": -7.689002728043477,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1305.13650196,
"band_gap": 2.8177000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.6866068,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:21.567000Z",
"spacegroup": 61
}
]
}