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=7",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy&page=5",
"results": [
{
"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
},
{
"id": "mp-1199762",
"created_at": "2022-09-04T14:40:35.502888Z",
"structure_string": "Al36 P36 O144\n1.0\n0.036941 0.000000 -17.006216\n-9.362936 -16.230126 0.020390\n-9.362936 16.230126 0.020390\nAl P O\n36 36 144\ndirect\n0.871904 0.002409 0.576850 Al\n0.871904 0.576850 0.002409 Al\n0.866190 0.433071 0.433071 Al\n0.903335 0.169805 0.506099 Al\n0.903335 0.506099 0.169805 Al\n0.625798 0.999639 0.413429 Al\n0.625798 0.413429 0.999639 Al\n0.643501 0.168336 0.658474 Al\n0.643501 0.658474 0.168336 Al\n0.647574 0.329002 0.506638 Al\n0.647574 0.506638 0.329002 Al\n0.404204 0.010426 0.589650 Al\n0.404204 0.589650 0.010426 Al\n0.409422 0.426176 0.426176 Al\n0.372229 0.179847 0.504215 Al\n0.372229 0.504215 0.179847 Al\n0.152481 0.002408 0.424605 Al\n0.152481 0.424605 0.002408 Al\n0.136308 0.171148 0.669473 Al\n0.136308 0.669473 0.171148 Al\n0.126831 0.342863 0.503372 Al\n0.126831 0.503372 0.342863 Al\n0.886459 0.832672 0.336663 Al\n0.886459 0.336663 0.832672 Al\n0.898356 0.667694 0.504254 Al\n0.898356 0.504254 0.667694 Al\n0.644407 0.818105 0.489854 Al\n0.644407 0.489854 0.818105 Al\n0.390789 0.825966 0.338303 Al\n0.390789 0.338303 0.825966 Al\n0.374953 0.672116 0.495905 Al\n0.374953 0.495905 0.672116 Al\n0.131612 0.840587 0.505083 Al\n0.131612 0.505083 0.840587 Al\n0.620636 0.585746 0.585746 Al\n0.159838 0.578027 0.578027 Al\n0.811782 0.004705 0.417533 P\n0.811782 0.417533 0.004705 P\n0.828190 0.179155 0.666331 P\n0.828190 0.666331 0.179155 P\n0.835998 0.331553 0.510249 P\n0.835998 0.510249 0.331553 P\n0.561008 0.174181 0.504023 P\n0.561008 0.504023 0.174181 P\n0.593294 0.994984 0.583191 P\n0.593294 0.583191 0.994984 P\n0.595897 0.412711 0.412711 P\n0.341379 0.000513 0.421536 P\n0.341379 0.421536 0.000513 P\n0.321122 0.175960 0.669887 P\n0.321122 0.669887 0.175960 P\n0.310458 0.341641 0.503704 P\n0.310458 0.503704 0.341641 P\n0.091740 0.173973 0.504471 P\n0.091740 0.504471 0.173973 P\n0.061366 0.007769 0.580261 P\n0.061366 0.580261 0.007769 P\n0.049877 0.434624 0.434624 P\n0.831484 0.824316 0.500355 P\n0.831484 0.500355 0.824316 P\n0.578085 0.818392 0.325879 P\n0.578085 0.325879 0.818392 P\n0.561380 0.662682 0.486198 P\n0.561380 0.486198 0.662682 P\n0.323423 0.843544 0.510439 P\n0.323423 0.510439 0.843544 P\n0.077393 0.833393 0.333944 P\n0.077393 0.333944 0.833393 P\n0.086897 0.673992 0.507416 P\n0.086897 0.507416 0.673992 P\n0.804409 0.590449 0.590449 P\n0.343843 0.582208 0.582208 P\n0.848848 0.097685 0.664115 O\n0.848848 0.664115 0.097685 O\n0.847558 0.341515 0.433853 O\n0.847558 0.433853 0.341515 O\n0.973279 0.999495 0.557665 O\n0.973279 0.557665 0.999495 O\n0.964543 0.461512 0.461512 O\n0.814418 0.003114 0.498937 O\n0.814418 0.498937 0.003114 O\n0.804266 0.508020 0.508020 O\n0.855978 0.081244 0.428312 O\n0.855978 0.428312 0.081244 O\n0.881336 0.191446 0.606665 O\n0.881336 0.606665 0.191446 O\n0.872256 0.405277 0.587781 O\n0.872256 0.587781 0.405277 O\n0.877701 0.252722 0.493696 O\n0.877701 0.493696 0.252722 O\n0.840363 0.249669 0.754344 O\n0.840363 0.754344 0.249669 O\n0.004032 0.151842 0.495886 O\n0.004032 0.495886 0.151842 O\n0.573915 0.087240 0.428765 O\n0.573915 0.428765 0.087240 O\n0.725482 0.008782 0.394946 O\n0.725482 0.394946 0.008782 O\n0.611197 0.995143 0.503061 O\n0.611197 0.503061 0.995143 O\n0.612783 0.493019 0.493019 O\n0.631346 0.072603 0.654763 O\n0.631346 0.654763 0.072603 O\n0.632329 0.340799 0.419361 O\n0.632329 0.419361 0.340799 O\n0.587075 0.176450 0.584037 O\n0.587075 0.584037 0.176450 O\n0.608159 0.236328 0.491069 O\n0.608159 0.491069 0.236328 O\n0.742294 0.178596 0.639788 O\n0.742294 0.639788 0.178596 O\n0.747950 0.325658 0.524764 O\n0.747950 0.524764 0.325658 O\n0.376800 0.109618 0.667457 O\n0.376800 0.667457 0.109618 O\n0.366039 0.352470 0.445058 O\n0.366039 0.445058 0.352470 O\n0.504204 0.996240 0.597211 O\n0.504204 0.597211 0.996240 O\n0.506835 0.398028 0.398028 O\n0.384041 0.012581 0.499215 O\n0.384041 0.499215 0.012581 O\n0.352956 0.080181 0.417449 O\n0.352956 0.417449 0.080181 O\n0.335027 0.189498 0.596265 O\n0.335027 0.596265 0.189498 O\n0.323372 0.409486 0.594870 O\n0.323372 0.594870 0.409486 O\n0.324762 0.256156 0.493074 O\n0.324762 0.493074 0.256156 O\n0.335213 0.257210 0.750380 O\n0.335213 0.750380 0.257210 O\n0.473705 0.196985 0.511284 O\n0.473705 0.511284 0.196985 O\n0.136834 0.100060 0.435432 O\n0.136834 0.435432 0.100060 O\n0.252994 0.984553 0.425183 O\n0.252994 0.425183 0.984553 O\n0.109944 0.012159 0.513726 O\n0.109944 0.513726 0.012159 O\n0.106293 0.498615 0.498615 O\n0.077165 0.088900 0.661639 O\n0.077165 0.661639 0.088900 O\n0.065956 0.351875 0.431003 O\n0.065956 0.431003 0.351875 O\n0.121189 0.194828 0.590738 O\n0.121189 0.590738 0.194828 O\n0.104743 0.248090 0.493160 O\n0.104743 0.493160 0.248090 O\n0.235994 0.146748 0.667269 O\n0.235994 0.667269 0.146748 O\n0.225346 0.346391 0.478721 O\n0.225346 0.478721 0.346391 O\n0.842284 0.911788 0.575845 O\n0.842284 0.575845 0.911788 O\n0.850807 0.926269 0.348854 O\n0.850807 0.348854 0.926269 O\n0.846513 0.657435 0.579847 O\n0.846513 0.579847 0.657435 O\n0.862179 0.822888 0.422327 O\n0.862179 0.422327 0.822888 O\n0.879015 0.763917 0.515407 O\n0.879015 0.515407 0.763917 O\n0.987888 0.826496 0.322901 O\n0.987888 0.322901 0.826496 O\n0.999125 0.663980 0.519583 O\n0.999125 0.519583 0.663980 O\n0.588307 0.904839 0.336210 O\n0.588307 0.336210 0.904839 O\n0.575723 0.658101 0.565346 O\n0.575723 0.565346 0.658101 O\n0.627942 0.916291 0.576772 O\n0.627942 0.576772 0.916291 O\n0.619030 0.812107 0.396012 O\n0.619030 0.396012 0.812107 O\n0.606822 0.594860 0.412736 O\n0.606822 0.412736 0.594860 O\n0.587991 0.747488 0.502167 O\n0.587991 0.502167 0.747488 O\n0.615673 0.756657 0.243966 O\n0.615673 0.243966 0.756657 O\n0.744700 0.797615 0.488367 O\n0.744700 0.488367 0.797615 O\n0.353239 0.925679 0.583550 O\n0.353239 0.583550 0.925679 O\n0.376729 0.923893 0.346540 O\n0.376729 0.346540 0.923893 O\n0.357514 0.665439 0.586234 O\n0.357514 0.586234 0.665439 O\n0.360053 0.830189 0.429712 O\n0.360053 0.429712 0.830189 O\n0.347141 0.772362 0.524245 O\n0.347141 0.524245 0.772362 O\n0.490061 0.798228 0.324008 O\n0.490061 0.324008 0.798228 O\n0.473295 0.651901 0.465168 O\n0.473295 0.465168 0.651901 O\n0.106017 0.916065 0.343280 O\n0.106017 0.343280 0.916065 O\n0.134668 0.666949 0.574036 O\n0.134668 0.574036 0.666949 O\n0.088251 0.931618 0.585126 O\n0.088251 0.585126 0.931618 O\n0.099916 0.826850 0.409994 O\n0.099916 0.409994 0.826850 O\n0.111747 0.606668 0.420160 O\n0.111747 0.420160 0.606668 O\n0.102758 0.758961 0.518088 O\n0.102758 0.518088 0.758961 O\n0.116439 0.763757 0.257725 O\n0.116439 0.257725 0.763757 O\n0.233685 0.846816 0.505894 O\n0.233685 0.505894 0.846816 O\n0.718615 0.615973 0.615973 O\n0.402755 0.519610 0.519610 O\n0.258794 0.552861 0.552861 O\n",
"nsites": 216,
"nelements": 3,
"elements": [
"Al",
"P",
"O"
],
"chemical_system": "Al-O-P",
"density": 1.410503454805189,
"density_atomic": 0.04179113563571236,
"volume": 5168.56019139663,
"volume_molar": 14.410091203297709,
"formula_full": "Al36 P36 O144",
"formula_reduced": "AlPO4",
"formula_anonymous": "ABC4",
"energy": -1709.74697252,
"energy_per_atom": -7.915495243148149,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1610.81897252,
"band_gap": 5.6258,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.25e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.050000Z",
"spacegroup": 8
},
{
"id": "mp-1201432",
"created_at": "2022-09-04T14:41:25.008350Z",
"structure_string": "Sr30 Ti46 O122\n1.0\n-5.640911 0.026265 0.000000\n0.000000 0.000000 -23.406589\n0.141204 -30.111007 0.000000\nSr Ti O\n30 46 122\ndirect\n0.502404 -0.000000 0.190112 Sr\n0.497596 0.000000 0.809888 Sr\n0.509416 0.829419 0.188961 Sr\n0.509416 0.170581 0.188961 Sr\n0.490584 0.170581 0.811039 Sr\n0.490584 0.829419 0.811039 Sr\n0.492320 0.663458 0.195070 Sr\n0.492320 0.336542 0.195070 Sr\n0.507679 0.336542 0.804930 Sr\n0.507679 0.663458 0.804930 Sr\n0.491337 0.500000 0.194918 Sr\n0.508663 0.500000 0.805082 Sr\n-0.000298 0.000000 0.094351 Sr\n0.000298 -0.000000 0.905649 Sr\n0.001773 0.835976 0.091987 Sr\n0.001773 0.164024 0.091987 Sr\n0.998227 0.164024 0.908013 Sr\n0.998227 0.835976 0.908013 Sr\n0.998608 0.667266 0.089762 Sr\n0.998608 0.332734 0.089762 Sr\n0.001392 0.332734 0.910238 Sr\n0.001392 0.667266 0.910238 Sr\n0.998599 0.500000 0.089159 Sr\n0.001401 0.500000 0.910841 Sr\n0.500000 -0.000000 -0.000000 Sr\n0.500000 0.835361 -0.000000 Sr\n0.500000 0.164639 -0.000000 Sr\n0.500000 0.667132 -0.000000 Sr\n0.500000 0.332868 -0.000000 Sr\n0.500000 0.500000 -0.000000 Sr\n0.344852 0.926695 0.288763 Ti\n0.344852 0.073305 0.288763 Ti\n0.655148 0.073305 0.711237 Ti\n0.655148 0.926695 0.711237 Ti\n0.846466 0.869059 0.295115 Ti\n0.846466 0.130941 0.295115 Ti\n0.153534 0.130941 0.704885 Ti\n0.153534 0.869059 0.704885 Ti\n0.974402 0.727838 0.272070 Ti\n0.974402 0.272162 0.272070 Ti\n0.025598 0.272162 0.727930 Ti\n0.025598 0.727838 0.727930 Ti\n0.978951 0.576689 0.271730 Ti\n0.978951 0.423311 0.271730 Ti\n0.021049 0.423311 0.728270 Ti\n0.021049 0.576689 0.728270 Ti\n0.003941 0.915289 0.187329 Ti\n0.003941 0.084711 0.187329 Ti\n0.996059 0.084711 0.812671 Ti\n0.996059 0.915289 0.812671 Ti\n0.015688 0.250913 0.179325 Ti\n0.015688 0.749087 0.179325 Ti\n0.984312 0.749087 0.820675 Ti\n0.984312 0.250913 0.820675 Ti\n0.010246 0.582912 0.177655 Ti\n0.010246 0.417088 0.177655 Ti\n0.989754 0.417088 0.822345 Ti\n0.989754 0.582912 0.822345 Ti\n0.498711 0.916909 0.094364 Ti\n0.498711 0.083091 0.094364 Ti\n0.501289 0.083091 0.905636 Ti\n0.501289 0.916909 0.905636 Ti\n0.502889 0.748816 0.092315 Ti\n0.502889 0.251184 0.092315 Ti\n0.497111 0.251184 0.907685 Ti\n0.497111 0.748816 0.907685 Ti\n0.502642 0.582759 0.092048 Ti\n0.502642 0.417241 0.092048 Ti\n0.497358 0.417241 0.907952 Ti\n0.497358 0.582759 0.907952 Ti\n-0.000000 0.917364 -0.000000 Ti\n-0.000000 0.082636 -0.000000 Ti\n-0.000000 0.751692 -0.000000 Ti\n-0.000000 0.248308 -0.000000 Ti\n-0.000000 0.583660 -0.000000 Ti\n-0.000000 0.416340 -0.000000 Ti\n0.460909 -0.000000 0.283347 O\n0.539091 -0.000000 0.716653 O\n0.065192 0.919968 0.317254 O\n0.065192 0.080032 0.317254 O\n0.934808 0.080032 0.682746 O\n0.934808 0.919968 0.682746 O\n0.554063 0.879753 0.318268 O\n0.554063 0.120247 0.318268 O\n0.445937 0.120247 0.681732 O\n0.445937 0.879753 0.681732 O\n0.943760 0.794685 0.304610 O\n0.943760 0.205315 0.304610 O\n0.056240 0.205315 0.695390 O\n0.056240 0.794685 0.695390 O\n0.960860 0.652344 0.294420 O\n0.960860 0.347656 0.294420 O\n0.039140 0.347656 0.705580 O\n0.039140 0.652344 0.705580 O\n0.966139 0.500000 0.293530 O\n0.033861 0.500000 0.706470 O\n0.794770 0.892836 0.237647 O\n0.794770 0.107164 0.237647 O\n0.205230 0.107164 0.762353 O\n0.205230 0.892836 0.762353 O\n0.288100 0.908658 0.230691 O\n0.288100 0.091342 0.230691 O\n0.711900 0.091342 0.769309 O\n0.711900 0.908658 0.769309 O\n0.222938 0.738679 0.235750 O\n0.222938 0.261321 0.235750 O\n0.777062 0.261321 0.764250 O\n0.777062 0.738679 0.764250 O\n0.760535 0.741233 0.226649 O\n0.760535 0.258768 0.226649 O\n0.239465 0.258767 0.773351 O\n0.239465 0.741233 0.773351 O\n0.226158 0.579869 0.234455 O\n0.226158 0.420131 0.234455 O\n0.773842 0.420131 0.765545 O\n0.773842 0.579869 0.765545 O\n0.760578 0.579776 0.226352 O\n0.760578 0.420224 0.226352 O\n0.239422 0.420224 0.773648 O\n0.239422 0.579776 0.773648 O\n0.990457 -0.000000 0.193260 O\n0.009543 -0.000000 0.806740 O\n0.030913 0.830352 0.178509 O\n0.030913 0.169648 0.178509 O\n0.969087 0.169648 0.821491 O\n0.969087 0.830352 0.821491 O\n0.012862 0.663851 0.175987 O\n0.012862 0.336149 0.175987 O\n0.987138 0.336149 0.824013 O\n0.987138 0.663851 0.824013 O\n0.017065 0.500000 0.175214 O\n0.982935 0.500000 0.824786 O\n0.243001 0.922443 0.139567 O\n0.243001 0.077557 0.139567 O\n0.756999 0.077557 0.860433 O\n0.756999 0.922443 0.860433 O\n0.742578 0.917487 0.145621 O\n0.742578 0.082513 0.145621 O\n0.257422 0.082513 0.854379 O\n0.257422 0.917487 0.854379 O\n0.305637 0.745882 0.144930 O\n0.305637 0.254118 0.144930 O\n0.694363 0.254118 0.855070 O\n0.694363 0.745882 0.855070 O\n0.789762 0.750873 0.131884 O\n0.789762 0.249127 0.131884 O\n0.210238 0.249127 0.868116 O\n0.210238 0.750873 0.868116 O\n0.306632 0.582765 0.143875 O\n0.306632 0.417235 0.143875 O\n0.693368 0.417235 0.856125 O\n0.693368 0.582765 0.856125 O\n0.786455 0.582727 0.130344 O\n0.786455 0.417273 0.130344 O\n0.213545 0.417273 0.869656 O\n0.213545 0.582727 0.869656 O\n0.516025 -0.000000 0.093275 O\n0.483975 0.000000 0.906725 O\n0.497756 0.835062 0.095589 O\n0.497756 0.164938 0.095589 O\n0.502244 0.164938 0.904411 O\n0.502244 0.835062 0.904411 O\n0.507829 0.667404 0.089009 O\n0.507829 0.332596 0.089009 O\n0.492171 0.332596 0.910991 O\n0.492171 0.667404 0.910991 O\n0.503959 0.500000 0.088614 O\n0.496041 0.500000 0.911386 O\n0.261307 0.917863 0.045538 O\n0.261307 0.082138 0.045538 O\n0.738693 0.082138 0.954462 O\n0.738693 0.917863 0.954462 O\n0.762005 0.916517 0.049174 O\n0.762005 0.083483 0.049174 O\n0.237995 0.083483 0.950826 O\n0.237995 0.916517 0.950826 O\n0.226872 0.752795 0.051490 O\n0.226872 0.247205 0.051490 O\n0.773128 0.247205 0.948510 O\n0.773128 0.752795 0.948510 O\n0.726975 0.753294 0.041171 O\n0.726975 0.246706 0.041171 O\n0.273025 0.246706 0.958829 O\n0.273025 0.753294 0.958829 O\n0.226728 0.584241 0.050761 O\n0.226728 0.415759 0.050761 O\n0.773272 0.415759 0.949239 O\n0.773272 0.584241 0.949239 O\n0.730560 0.583986 0.040644 O\n0.730560 0.416014 0.040644 O\n0.269440 0.416014 0.959356 O\n0.269440 0.583986 0.959356 O\n-0.000000 0.000000 -0.000000 O\n-0.000000 0.835156 0.000000 O\n-0.000000 0.164844 -0.000000 O\n-0.000000 0.668818 -0.000000 O\n-0.000000 0.331182 -0.000000 O\n-0.000000 0.500000 -0.000000 O\n",
"nsites": 198,
"nelements": 3,
"elements": [
"Sr",
"Ti",
"O"
],
"chemical_system": "O-Sr-Ti",
"density": 2.8328911403235133,
"density_atomic": 0.049803746770834274,
"volume": 3975.6045044376338,
"volume_molar": 12.091742389804786,
"formula_full": "Sr30 Ti46 O122",
"formula_reduced": "Sr15Ti23O61",
"formula_anonymous": "A15B23C61",
"energy": -1709.50005461,
"energy_per_atom": -8.633838659646464,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1625.68605461,
"band_gap": 1.8439,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005896,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.167000Z",
"spacegroup": 10
},
{
"id": "mp-1202098",
"created_at": "2022-09-04T14:42:05.000263Z",
"structure_string": "K24 Mg24 Mo36 O144\n1.0\n0.000000 10.785469 0.000000\n0.000000 0.000000 10.796036\n32.362899 0.000000 0.000000\nK Mg Mo O\n24 24 36 144\ndirect\n0.309758 0.319030 0.938410 K\n0.690242 0.819030 0.561590 K\n0.190242 0.680970 0.438410 K\n0.809758 0.180970 0.061590 K\n0.679334 0.825623 0.895481 K\n0.320666 0.325623 0.604519 K\n0.820666 0.174377 0.395481 K\n0.179334 0.674377 0.104519 K\n0.185308 0.687781 0.774839 K\n0.814692 0.187781 0.725161 K\n0.314692 0.312219 0.274839 K\n0.685308 0.812219 0.225161 K\n0.466046 0.046918 0.815011 K\n0.533954 0.546918 0.684989 K\n0.033954 0.953082 0.315011 K\n0.966046 0.453082 0.184989 K\n0.037991 0.967596 0.977280 K\n0.962009 0.467596 0.522720 K\n0.462009 0.032404 0.477280 K\n0.537991 0.532404 0.022720 K\n0.926280 0.460194 0.844246 K\n0.073720 0.960194 0.655754 K\n0.573720 0.539806 0.344246 K\n0.426280 0.039806 0.155754 K\n0.601186 0.371723 0.792967 Mg\n0.398814 0.871723 0.707033 Mg\n0.898814 0.628277 0.292967 Mg\n0.101186 0.128277 0.207033 Mg\n0.121771 0.125765 0.866770 Mg\n0.878229 0.625765 0.633230 Mg\n0.378229 0.874235 0.366770 Mg\n0.621771 0.374235 0.133230 Mg\n0.869048 0.603352 0.965293 Mg\n0.130952 0.103352 0.534707 Mg\n0.630952 0.396648 0.465293 Mg\n0.369048 0.896648 0.034707 Mg\n0.853140 0.816999 0.785466 Mg\n0.146860 0.316999 0.714534 Mg\n0.646860 0.183001 0.285466 Mg\n0.353140 0.683001 0.214534 Mg\n0.335339 0.656477 0.889319 Mg\n0.664661 0.156477 0.610681 Mg\n0.164661 0.343523 0.389319 Mg\n0.835339 0.843523 0.110681 Mg\n0.686457 0.147549 0.949192 Mg\n0.313543 0.647549 0.550808 Mg\n0.813543 0.852451 0.449192 Mg\n0.186457 0.352451 0.050808 Mg\n0.130792 0.022732 0.766200 Mo\n0.869208 0.522732 0.733800 Mo\n0.369208 0.977268 0.266200 Mo\n0.630792 0.477268 0.233800 Mo\n0.614739 0.468184 0.904408 Mo\n0.385261 0.968184 0.595592 Mo\n0.885261 0.531816 0.404408 Mo\n0.114739 0.031816 0.095592 Mo\n0.383608 0.982792 0.932947 Mo\n0.616392 0.482792 0.567053 Mo\n0.116392 0.017208 0.432947 Mo\n0.883608 0.517208 0.067053 Mo\n0.978703 0.305883 0.956893 Mo\n0.021297 0.805883 0.543107 Mo\n0.521297 0.694117 0.456893 Mo\n0.478703 0.194117 0.043107 Mo\n0.019586 0.796823 0.880175 Mo\n0.980414 0.296823 0.619825 Mo\n0.480414 0.203177 0.380175 Mo\n0.519586 0.703177 0.119825 Mo\n0.528197 0.691554 0.795329 Mo\n0.471803 0.191554 0.704671 Mo\n0.971803 0.308446 0.295329 Mo\n0.028197 0.808446 0.204671 Mo\n0.804499 0.117633 0.839506 Mo\n0.195501 0.617633 0.660494 Mo\n0.695501 0.882367 0.339506 Mo\n0.304499 0.382367 0.160494 Mo\n0.190804 0.624446 0.991902 Mo\n0.809196 0.124446 0.508098 Mo\n0.309196 0.375554 0.491902 Mo\n0.690804 0.875554 0.008098 Mo\n0.283454 0.382786 0.819078 Mo\n0.716546 0.882786 0.680922 Mo\n0.216546 0.617214 0.319078 Mo\n0.783454 0.117214 0.180922 Mo\n0.018922 0.909199 0.781605 O\n0.981078 0.409199 0.718395 O\n0.481078 0.090801 0.281605 O\n0.518922 0.590801 0.218395 O\n0.060786 0.148327 0.738085 O\n0.939214 0.648327 0.761915 O\n0.439214 0.851673 0.238085 O\n0.560786 0.351673 0.261915 O\n0.214297 0.075669 0.810959 O\n0.785703 0.575669 0.689041 O\n0.285703 0.924331 0.310959 O\n0.714297 0.424331 0.189041 O\n0.233787 0.942189 0.732112 O\n0.766213 0.442189 0.767888 O\n0.266213 0.057811 0.232112 O\n0.733787 0.557811 0.267888 O\n0.715412 0.585184 0.925817 O\n0.284588 0.085184 0.574183 O\n0.784588 0.414816 0.425817 O\n0.215412 0.914816 0.074183 O\n0.653613 0.445029 0.850977 O\n0.346387 0.945029 0.649023 O\n0.846387 0.554971 0.350977 O\n0.153613 0.054971 0.149023 O\n0.622213 0.326445 0.933013 O\n0.377787 0.826445 0.566987 O\n0.877787 0.673555 0.433013 O\n0.122213 0.173555 0.066987 O\n0.458137 0.520693 0.910775 O\n0.541863 0.020693 0.589225 O\n0.041863 0.479307 0.410775 O\n0.958137 0.979307 0.089225 O\n0.322419 0.016729 0.983762 O\n0.677581 0.516729 0.516238 O\n0.177581 0.983271 0.483762 O\n0.822419 0.483271 0.016238 O\n0.380365 0.821306 0.919945 O\n0.619635 0.321306 0.580055 O\n0.119635 0.178694 0.419945 O\n0.880365 0.678694 0.080055 O\n0.536201 0.045314 0.923293 O\n0.463799 0.545314 0.576707 O\n0.963799 0.954686 0.423293 O\n0.036201 0.454686 0.076707 O\n0.283129 0.064583 0.897887 O\n0.716871 0.564583 0.602113 O\n0.216871 0.935417 0.397887 O\n0.783129 0.435417 0.102113 O\n0.090400 0.341774 0.995958 O\n0.909600 0.841774 0.504042 O\n0.409600 0.658226 0.495958 O\n0.590400 0.158226 0.004042 O\n0.056213 0.204643 0.921488 O\n0.943787 0.704643 0.578512 O\n0.443787 0.795357 0.421488 O\n0.556213 0.295357 0.078512 O\n0.933362 0.445760 0.930332 O\n0.066638 0.945760 0.569668 O\n0.566638 0.554240 0.430332 O\n0.433362 0.054240 0.069668 O\n0.850537 0.220601 0.978133 O\n0.149463 0.720601 0.521867 O\n0.649463 0.779399 0.478133 O\n0.350537 0.279399 0.021867 O\n0.169952 0.737476 0.867143 O\n0.830048 0.237476 0.632857 O\n0.330048 0.262524 0.367143 O\n0.669952 0.762524 0.132857 O\n0.025960 0.963068 0.882148 O\n0.974040 0.463068 0.617852 O\n0.474040 0.036932 0.382148 O\n0.525960 0.536932 0.117852 O\n0.909816 0.739837 0.843128 O\n0.090184 0.239837 0.656872 O\n0.590184 0.260163 0.343127 O\n0.409816 0.760163 0.156872 O\n0.962587 0.746756 0.929776 O\n0.037413 0.246756 0.570224 O\n0.537413 0.253244 0.429776 O\n0.462587 0.753244 0.070224 O\n0.686423 0.731639 0.788645 O\n0.313577 0.231639 0.711355 O\n0.813577 0.268361 0.288645 O\n0.186423 0.768361 0.211355 O\n0.506133 0.536794 0.775654 O\n0.493867 0.036794 0.724346 O\n0.993867 0.463206 0.275654 O\n0.006133 0.963206 0.224346 O\n0.432272 0.797706 0.766557 O\n0.567728 0.297706 0.733443 O\n0.067728 0.202294 0.266557 O\n0.932272 0.702294 0.233443 O\n0.490311 0.713058 0.849145 O\n0.509689 0.213058 0.650855 O\n0.009689 0.286942 0.349145 O\n0.990311 0.786942 0.150855 O\n0.770875 0.132901 0.893104 O\n0.229125 0.632901 0.606896 O\n0.729125 0.867099 0.393104 O\n0.270875 0.367099 0.106896 O\n0.697671 0.209323 0.809559 O\n0.302329 0.709323 0.690441 O\n0.802329 0.790677 0.309559 O\n0.197671 0.290677 0.190441 O\n0.777244 0.960276 0.823498 O\n0.222756 0.460276 0.676502 O\n0.722756 0.039724 0.323498 O\n0.277244 0.539724 0.176502 O\n0.959190 0.173639 0.829639 O\n0.040810 0.673639 0.670361 O\n0.540810 0.826361 0.329639 O\n0.459190 0.326361 0.170361 O\n0.264452 0.523407 0.028883 O\n0.735548 0.023407 0.471117 O\n0.235548 0.476593 0.528883 O\n0.764452 0.976593 0.971117 O\n0.229253 0.578921 0.939968 O\n0.770747 0.078921 0.560032 O\n0.270747 0.421079 0.439968 O\n0.729253 0.921079 0.060032 O\n0.249812 0.775374 0.002926 O\n0.750188 0.275374 0.497074 O\n0.250188 0.224626 0.502926 O\n0.749812 0.724626 0.997074 O\n0.026652 0.627630 0.001470 O\n0.973348 0.127630 0.498530 O\n0.473348 0.372370 0.501470 O\n0.526652 0.872370 0.998530 O\n0.431106 0.304546 0.814311 O\n0.568894 0.804546 0.685689 O\n0.068894 0.695454 0.314311 O\n0.931106 0.195454 0.185689 O\n0.191057 0.302720 0.856591 O\n0.808943 0.802720 0.643409 O\n0.308943 0.697280 0.356591 O\n0.691057 0.197280 0.143409 O\n0.296738 0.537202 0.838760 O\n0.703262 0.037202 0.661240 O\n0.203262 0.462798 0.338760 O\n0.796738 0.962798 0.161240 O\n0.197907 0.395728 0.771586 O\n0.802093 0.895728 0.728414 O\n0.302093 0.604272 0.271586 O\n0.697907 0.104272 0.228414 O\n",
"nsites": 228,
"nelements": 4,
"elements": [
"K",
"Mg",
"Mo",
"O"
],
"chemical_system": "K-Mg-Mo-O",
"density": 3.2077156413910917,
"density_atomic": 0.06050399760155103,
"volume": 3768.3460438679376,
"volume_molar": 9.95329399498327,
"formula_full": "K24 Mg24 Mo36 O144",
"formula_reduced": "K2Mg2(MoO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -1703.96262682,
"energy_per_atom": -7.473520293070175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1489.76262682,
"band_gap": 4.1196,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0086229,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.649000Z",
"spacegroup": 19
},
{
"id": "mp-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-1205257",
"created_at": "2022-09-04T14:41:29.404956Z",
"structure_string": "Cd8 Si24 P8 H216 C72 I16\n1.0\n15.867575 0.000000 0.000000\n0.000000 16.694187 0.000000\n0.000000 0.000000 19.045762\nCd Si P H C I\n8 24 8 216 72 16\ndirect\n0.309011 0.778552 0.329406 Cd\n0.190989 0.221448 0.829406 Cd\n0.809011 0.721448 0.670594 Cd\n0.690989 0.278552 0.170594 Cd\n0.130390 0.743345 0.171425 Cd\n0.369610 0.256655 0.671425 Cd\n0.630390 0.756655 0.828575 Cd\n0.869610 0.243345 0.328575 Cd\n0.547058 0.782703 0.396722 Si\n0.952942 0.217297 0.896722 Si\n0.047058 0.717297 0.603278 Si\n0.452942 0.282703 0.103278 Si\n0.500428 0.667262 0.231935 Si\n0.999572 0.332738 0.731935 Si\n0.000428 0.832738 0.768065 Si\n0.499572 0.167262 0.268065 Si\n0.427535 0.587651 0.408466 Si\n0.072465 0.412349 0.908466 Si\n0.927535 0.912349 0.591534 Si\n0.572465 0.087651 0.091534 Si\n0.997948 0.919322 0.090055 Si\n0.502052 0.080678 0.590055 Si\n0.497948 0.580678 0.909945 Si\n0.002052 0.419322 0.409945 Si\n0.929910 0.838896 0.268644 Si\n0.570090 0.161104 0.768644 Si\n0.429910 0.661104 0.731356 Si\n0.070090 0.338896 0.231356 Si\n0.892089 0.715542 0.106136 Si\n0.607911 0.284458 0.606136 Si\n0.392089 0.784458 0.893864 Si\n0.107911 0.215542 0.393864 Si\n0.450710 0.700774 0.341376 P\n0.049290 0.299226 0.841376 P\n0.950710 0.799226 0.658624 P\n0.549290 0.200774 0.158624 P\n0.981672 0.806954 0.159213 P\n0.518328 0.193046 0.659213 P\n0.481672 0.693046 0.840787 P\n0.018328 0.306954 0.340787 P\n0.458932 0.807846 0.502460 H\n0.041068 0.192154 0.002460 H\n0.958932 0.692154 0.497540 H\n0.541068 0.307846 0.997540 H\n0.568118 0.825522 0.518418 H\n0.931882 0.174478 0.018418 H\n0.068118 0.674478 0.481582 H\n0.431882 0.325522 0.981582 H\n0.529807 0.726078 0.518110 H\n0.970193 0.273922 0.018110 H\n0.029807 0.773922 0.481890 H\n0.470193 0.226078 0.981890 H\n0.670004 0.687634 0.403312 H\n0.829996 0.312366 0.903312 H\n0.170004 0.812366 0.596688 H\n0.329996 0.187634 0.096688 H\n0.700945 0.789450 0.407892 H\n0.799055 0.210550 0.907892 H\n0.200945 0.710550 0.592108 H\n0.299055 0.289450 0.092108 H\n0.674151 0.747181 0.325334 H\n0.825849 0.252819 0.825334 H\n0.174151 0.752819 0.674666 H\n0.325849 0.247181 0.174666 H\n0.471766 0.910740 0.370586 H\n0.028234 0.089260 0.870586 H\n0.971766 0.589260 0.629414 H\n0.528234 0.410740 0.129414 H\n0.547942 0.889686 0.303840 H\n0.952058 0.110314 0.803840 H\n0.047942 0.610314 0.696160 H\n0.452058 0.389686 0.196160 H\n0.581236 0.925299 0.387298 H\n0.918764 0.074701 0.887297 H\n0.081236 0.574701 0.612703 H\n0.418764 0.425299 0.112702 H\n0.593159 0.788244 0.216295 H\n0.906841 0.211756 0.716295 H\n0.093159 0.711756 0.783705 H\n0.406841 0.288244 0.283705 H\n0.488111 0.807086 0.186632 H\n0.011889 0.192914 0.686632 H\n0.988111 0.692914 0.813368 H\n0.511889 0.307086 0.313368 H\n0.558019 0.747987 0.135284 H\n0.941981 0.252013 0.635284 H\n0.058019 0.752013 0.864716 H\n0.441981 0.247987 0.364716 H\n0.386838 0.568638 0.201260 H\n0.113162 0.431362 0.701260 H\n0.886838 0.931362 0.798740 H\n0.613162 0.068638 0.298740 H\n0.432830 0.614402 0.126228 H\n0.067170 0.385598 0.626228 H\n0.932830 0.885598 0.873772 H\n0.567170 0.114402 0.373772 H\n0.357323 0.667650 0.176754 H\n0.142677 0.332350 0.676754 H\n0.857323 0.832350 0.823246 H\n0.642677 0.167650 0.323246 H\n0.643166 0.614871 0.266023 H\n0.856834 0.385129 0.766023 H\n0.143166 0.885129 0.733977 H\n0.356834 0.114871 0.233977 H\n0.608538 0.576578 0.183850 H\n0.891462 0.423422 0.683850 H\n0.108538 0.923422 0.816150 H\n0.391462 0.076578 0.316150 H\n0.567732 0.536155 0.262871 H\n0.932268 0.463845 0.762871 H\n0.067732 0.963845 0.737129 H\n0.432268 0.036155 0.237129 H\n0.316521 0.527858 0.330650 H\n0.183479 0.472142 0.830650 H\n0.816521 0.972142 0.669350 H\n0.683479 0.027858 0.169350 H\n0.365993 0.456249 0.386783 H\n0.134007 0.543751 0.886783 H\n0.865993 0.043751 0.613217 H\n0.634007 0.956249 0.113217 H\n0.418228 0.488957 0.309315 H\n0.081772 0.511043 0.809315 H\n0.918228 0.011043 0.690685 H\n0.581772 0.988957 0.190685 H\n0.378827 0.662283 0.515370 H\n0.121173 0.337717 0.015370 H\n0.878827 0.837717 0.484630 H\n0.621173 0.162283 0.984630 H\n0.338445 0.562391 0.511229 H\n0.161555 0.437609 0.011229 H\n0.838445 0.937609 0.488771 H\n0.661555 0.062391 0.988771 H\n0.292938 0.639501 0.458610 H\n0.207062 0.360499 0.958610 H\n0.792938 0.860499 0.541390 H\n0.707062 0.139501 0.041390 H\n0.561048 0.588593 0.480995 H\n0.938952 0.411407 0.980995 H\n0.061048 0.911407 0.519005 H\n0.438952 0.088593 0.019005 H\n0.572454 0.528605 0.404305 H\n0.927546 0.471395 0.904305 H\n0.072454 0.971395 0.595695 H\n0.427546 0.028605 0.095695 H\n0.512055 0.493099 0.476459 H\n0.987945 0.506901 0.976459 H\n0.012055 0.006901 0.523541 H\n0.487945 0.993099 0.023541 H\n0.133332 0.875181 0.034805 H\n0.366668 0.124819 0.534805 H\n0.633332 0.624819 0.965195 H\n0.866668 0.375180 0.465195 H\n0.078740 0.946782 0.983055 H\n0.421260 0.053218 0.483055 H\n0.578740 0.553218 0.016945 H\n0.921260 0.446782 0.516945 H\n0.045818 0.844345 0.982854 H\n0.454182 0.155655 0.482854 H\n0.545818 0.655655 0.017146 H\n0.954182 0.344345 0.517146 H\n0.850801 0.971840 0.097789 H\n0.649199 0.028160 0.597789 H\n0.350801 0.528160 0.902211 H\n0.149199 0.471840 0.402211 H\n0.861292 0.907556 0.023556 H\n0.638708 0.092444 0.523556 H\n0.361292 0.592444 0.976444 H\n0.138708 0.407556 0.476444 H\n0.903680 0.005933 0.021318 H\n0.596320 0.994067 0.521318 H\n0.403680 0.494067 0.978682 H\n0.096320 0.505933 0.478682 H\n0.006704 0.022013 0.186068 H\n0.493296 0.977987 0.686068 H\n0.506704 0.477987 0.813932 H\n0.993296 0.522013 0.313932 H\n0.058144 0.052372 0.107565 H\n0.441856 0.947628 0.607565 H\n0.558144 0.447628 0.892435 H\n0.941856 0.552372 0.392435 H\n0.108867 0.983452 0.164927 H\n0.391133 0.016548 0.664927 H\n0.608867 0.516548 0.835073 H\n0.891133 0.483452 0.335073 H\n0.783210 0.880588 0.235228 H\n0.716790 0.119412 0.735228 H\n0.283210 0.619412 0.764772 H\n0.216790 0.380588 0.264772 H\n0.851664 0.965202 0.238508 H\n0.648336 0.034798 0.738508 H\n0.351664 0.534798 0.761492 H\n0.148336 0.465202 0.261492 H\n0.815755 0.920942 0.317437 H\n0.684245 0.079058 0.817437 H\n0.315755 0.579058 0.682563 H\n0.184245 0.420942 0.182563 H\n0.846285 0.712132 0.285745 H\n0.653715 0.287868 0.785745 H\n0.346285 0.787868 0.714255 H\n0.153715 0.212132 0.214255 H\n0.877622 0.756684 0.366088 H\n0.622378 0.243316 0.866088 H\n0.377622 0.743316 0.633912 H\n0.122378 0.256684 0.133912 H\n0.951979 0.700851 0.316351 H\n0.548021 0.299149 0.816351 H\n0.451979 0.799149 0.683649 H\n0.048021 0.200851 0.183649 H\n0.035709 0.945417 0.298425 H\n0.464291 0.054583 0.798425 H\n0.535709 0.554583 0.701575 H\n0.964291 0.445417 0.201575 H\n0.072200 0.849051 0.324797 H\n0.427800 0.150949 0.824797 H\n0.572200 0.650949 0.675203 H\n0.927800 0.349051 0.175203 H\n0.992173 0.898457 0.373697 H\n0.507827 0.101543 0.873697 H\n0.492173 0.601543 0.626303 H\n0.007827 0.398457 0.126303 H\n0.763328 0.742800 0.178720 H\n0.736672 0.257200 0.678720 H\n0.263328 0.757200 0.821280 H\n0.236672 0.242800 0.321280 H\n0.738939 0.698929 0.096230 H\n0.761061 0.301071 0.596230 H\n0.238939 0.801071 0.903770 H\n0.261061 0.198929 0.403770 H\n0.763033 0.802478 0.100693 H\n0.736967 0.197522 0.600693 H\n0.263033 0.697522 0.899307 H\n0.236967 0.302478 0.399307 H\n0.977687 0.695071 0.997757 H\n0.522313 0.304929 0.497757 H\n0.477687 0.804929 0.002243 H\n0.022313 0.195071 0.502243 H\n0.900048 0.771737 0.984081 H\n0.599952 0.228263 0.484081 H\n0.400048 0.728263 0.015919 H\n0.099952 0.271737 0.515919 H\n0.869472 0.669863 0.985796 H\n0.630528 0.330137 0.485796 H\n0.369472 0.830137 0.014204 H\n0.130528 0.169863 0.514204 H\n0.901105 0.611009 0.200680 H\n0.598895 0.388991 0.700680 H\n0.401105 0.888991 0.799320 H\n0.098895 0.111009 0.299320 H\n0.979711 0.595903 0.134633 H\n0.520289 0.404097 0.634633 H\n0.479711 0.904097 0.865367 H\n0.020289 0.095903 0.365367 H\n0.872621 0.570555 0.117651 H\n0.627379 0.429445 0.617651 H\n0.372621 0.929445 0.882349 H\n0.127379 0.070555 0.382349 H\n0.522745 0.784809 0.492917 C\n0.977255 0.215191 0.992917 C\n0.022745 0.715191 0.507083 C\n0.477255 0.284809 0.007083 C\n0.657884 0.747334 0.381394 C\n0.842116 0.252666 0.881394 C\n0.157884 0.752666 0.618606 C\n0.342116 0.247334 0.118606 C\n0.535123 0.886612 0.360334 C\n0.964877 0.113388 0.860334 C\n0.035123 0.613388 0.639666 C\n0.464877 0.386612 0.139666 C\n0.538546 0.762076 0.189441 C\n0.961454 0.237924 0.689441 C\n0.038546 0.737924 0.810559 C\n0.461454 0.262076 0.310559 C\n0.410299 0.625541 0.180097 C\n0.089701 0.374459 0.680097 C\n0.910299 0.874459 0.819903 C\n0.589701 0.125541 0.319903 C\n0.588090 0.591991 0.237482 C\n0.911910 0.408009 0.737482 C\n0.088090 0.908009 0.762518 C\n0.411910 0.091991 0.262518 C\n0.377243 0.508455 0.352432 C\n0.122757 0.491545 0.852432 C\n0.877243 0.991545 0.647568 C\n0.622757 0.008455 0.147568 C\n0.352459 0.616650 0.480221 C\n0.147541 0.383350 0.980221 C\n0.852459 0.883350 0.519779 C\n0.647541 0.116650 0.019779 C\n0.528317 0.546951 0.445705 C\n0.971683 0.453049 0.945705 C\n0.028317 0.953049 0.554295 C\n0.471683 0.046951 0.054295 C\n0.070573 0.892844 0.015791 C\n0.429427 0.107156 0.515791 C\n0.570573 0.607156 0.984209 C\n0.929427 0.392844 0.484209 C\n0.893240 0.953370 0.055273 C\n0.606760 0.046630 0.555273 C\n0.393240 0.546630 0.944727 C\n0.106760 0.453370 0.444727 C\n0.047513 0.001282 0.143260 C\n0.452487 0.998718 0.643260 C\n0.547513 0.498718 0.856740 C\n0.952487 0.501282 0.356740 C\n0.836446 0.907620 0.263414 C\n0.663554 0.092380 0.763414 C\n0.336446 0.592380 0.736586 C\n0.163554 0.407620 0.236586 C\n0.898632 0.742496 0.312319 C\n0.601368 0.257504 0.812319 C\n0.398632 0.757504 0.687681 C\n0.101368 0.242496 0.187681 C\n0.016312 0.887488 0.320274 C\n0.483688 0.112512 0.820274 C\n0.516312 0.612512 0.679726 C\n0.983688 0.387488 0.179726 C\n0.779138 0.743562 0.122658 C\n0.720862 0.256438 0.622658 C\n0.279138 0.756438 0.877342 C\n0.220862 0.243562 0.377342 C\n0.912854 0.713925 0.009347 C\n0.587146 0.286075 0.509347 C\n0.412854 0.786075 0.990653 C\n0.087146 0.213925 0.490653 C\n0.914067 0.614116 0.144194 C\n0.585933 0.385884 0.644194 C\n0.414067 0.885884 0.855806 C\n0.085933 0.114116 0.355806 C\n0.166456 0.667879 0.307659 I\n0.333544 0.332121 0.807659 I\n0.666456 0.832121 0.692341 I\n0.833544 0.167879 0.192341 I\n0.271300 0.854969 0.193955 I\n0.228700 0.145031 0.693955 I\n0.771300 0.645031 0.806045 I\n0.728700 0.354969 0.306045 I\n0.274259 0.887798 0.435434 I\n0.225741 0.112202 0.935434 I\n0.774259 0.612202 0.564566 I\n0.725741 0.387798 0.064566 I\n0.170358 0.635343 0.064795 I\n0.329642 0.364657 0.564795 I\n0.670358 0.864657 0.935205 I\n0.829642 0.135343 0.435205 I\n",
"nsites": 344,
"nelements": 6,
"elements": [
"Cd",
"Si",
"P",
"H",
"C",
"I"
],
"chemical_system": "C-Cd-H-I-P-Si",
"density": 1.6239838971577456,
"density_atomic": 0.06818427953308358,
"volume": 5045.151204290255,
"volume_molar": 8.832154275499835,
"formula_full": "Cd8 Si24 P8 H216 C72 I16",
"formula_reduced": "CdSi3PH27C9I2",
"formula_anonymous": "ABC2D3E9F27",
"energy": -1695.48390826,
"energy_per_atom": -4.928732291453488,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1689.41990826,
"band_gap": 3.275,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0204598,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.043000Z",
"spacegroup": 19
},
{
"id": "mp-683981",
"created_at": "2022-09-04T14:43:56.947682Z",
"structure_string": "Rb32 U36 O124\n1.0\n7.070376 0.000000 0.000000\n0.000000 14.567599 0.000000\n0.000000 0.000000 34.414381\nRb U O\n32 36 124\ndirect\n0.239736 0.485769 0.472892 Rb\n0.760264 0.985769 0.472892 Rb\n0.247188 0.947704 0.412437 Rb\n0.283254 0.394671 0.352748 Rb\n0.747188 0.947704 0.087563 Rb\n0.747188 0.552296 0.912437 Rb\n0.803844 0.126556 0.719969 Rb\n0.252812 0.052296 0.912437 Rb\n0.303844 0.373444 0.219969 Rb\n0.739736 0.485769 0.027108 Rb\n0.216746 0.894671 0.147252 Rb\n0.260264 0.985769 0.027108 Rb\n0.216746 0.605329 0.852748 Rb\n0.783254 0.105329 0.852748 Rb\n0.196156 0.873444 0.280031 Rb\n0.252812 0.447704 0.087563 Rb\n0.783254 0.394671 0.147252 Rb\n0.696156 0.626556 0.780031 Rb\n0.239736 0.014231 0.527108 Rb\n0.196156 0.626556 0.719969 Rb\n0.752812 0.447704 0.412437 Rb\n0.752812 0.052296 0.587563 Rb\n0.303844 0.126556 0.780031 Rb\n0.716746 0.894671 0.352748 Rb\n0.283254 0.105329 0.647252 Rb\n0.803844 0.373444 0.280031 Rb\n0.260264 0.514231 0.972892 Rb\n0.247188 0.552296 0.587563 Rb\n0.739736 0.014231 0.972892 Rb\n0.716746 0.605329 0.647252 Rb\n0.696156 0.873444 0.219969 Rb\n0.760264 0.514231 0.527108 Rb\n0.063367 0.132418 0.330720 U\n0.949814 0.750000 0.000000 U\n0.063367 0.367582 0.669280 U\n0.015689 0.383565 0.784604 U\n0.515689 0.116435 0.284604 U\n0.585620 0.212279 0.056639 U\n0.550186 0.250000 0.500000 U\n0.881256 0.827576 0.890042 U\n0.563367 0.367582 0.830720 U\n0.118744 0.172424 0.109958 U\n0.381256 0.827576 0.609958 U\n0.984311 0.883565 0.784604 U\n0.618744 0.327576 0.609958 U\n0.118744 0.327576 0.890042 U\n0.936633 0.632418 0.330720 U\n0.936633 0.867582 0.669280 U\n0.449814 0.750000 0.500000 U\n0.984311 0.616435 0.215396 U\n0.881256 0.672424 0.109958 U\n0.484311 0.883565 0.715396 U\n0.050186 0.250000 0.000000 U\n0.085620 0.287721 0.556639 U\n0.914380 0.787721 0.556639 U\n0.085620 0.212279 0.443361 U\n0.618744 0.172424 0.390042 U\n0.381256 0.672424 0.390042 U\n0.484311 0.616435 0.284604 U\n0.436633 0.867582 0.830720 U\n0.436633 0.632418 0.169280 U\n0.914380 0.712279 0.443361 U\n0.515689 0.383565 0.715396 U\n0.563367 0.132418 0.169280 U\n0.414380 0.712279 0.056639 U\n0.585620 0.287721 0.943361 U\n0.015689 0.116435 0.215396 U\n0.414380 0.787721 0.943361 U\n0.434305 0.742702 0.818557 O\n0.750925 0.630522 0.174681 O\n0.698065 0.398406 0.770908 O\n0.438720 0.994422 0.840685 O\n0.972903 0.488006 0.211142 O\n0.085626 0.164352 0.573383 O\n0.625174 0.637999 0.344364 O\n0.447899 0.872896 0.484948 O\n0.801935 0.898406 0.729092 O\n0.698065 0.101594 0.229092 O\n0.065695 0.257298 0.318557 O\n0.544401 0.835176 0.888754 O\n0.100634 0.705216 0.066407 O\n0.250925 0.869478 0.674681 O\n0.027097 0.511994 0.788858 O\n0.249075 0.369478 0.825319 O\n0.585626 0.164352 0.926617 O\n0.250925 0.630522 0.325319 O\n0.910987 0.587997 0.458865 O\n0.112130 0.048529 0.096688 O\n0.749075 0.130522 0.325319 O\n0.874826 0.362001 0.844364 O\n0.589013 0.412003 0.958865 O\n0.210177 0.250000 0.500000 O\n0.374200 0.793389 0.373268 O\n0.374200 0.706611 0.626732 O\n0.198065 0.398406 0.729092 O\n0.198065 0.101594 0.270908 O\n0.414374 0.835648 0.073383 O\n0.600634 0.794784 0.566407 O\n0.125174 0.862001 0.844364 O\n0.414374 0.664352 0.926617 O\n0.112130 0.451471 0.903312 O\n0.229415 0.782628 0.545224 O\n0.710177 0.250000 0.000000 O\n0.887870 0.951471 0.903312 O\n0.625800 0.206611 0.626732 O\n0.052101 0.372896 0.015052 O\n0.938720 0.505578 0.340685 O\n0.065695 0.242702 0.681443 O\n0.472903 0.488006 0.288858 O\n0.289823 0.750000 0.000000 O\n0.374826 0.362001 0.655636 O\n0.565695 0.257298 0.181443 O\n0.100634 0.794784 0.933593 O\n0.387870 0.548529 0.403312 O\n0.085626 0.335648 0.426617 O\n0.410987 0.587997 0.041135 O\n0.044401 0.835176 0.611246 O\n0.770585 0.217372 0.454776 O\n0.729415 0.782628 0.954776 O\n0.874200 0.706611 0.873268 O\n0.061280 0.005578 0.340685 O\n0.589013 0.087997 0.041135 O\n0.387870 0.951471 0.596688 O\n0.612130 0.048529 0.403312 O\n0.438720 0.505578 0.159315 O\n0.997878 0.741540 0.224877 O\n0.729415 0.717372 0.045224 O\n0.544401 0.664824 0.111246 O\n0.887870 0.548529 0.096688 O\n0.472903 0.011994 0.711142 O\n0.527097 0.988006 0.288858 O\n0.270585 0.217372 0.045224 O\n0.625174 0.862001 0.655636 O\n0.089013 0.087997 0.458865 O\n0.899366 0.294784 0.933593 O\n0.625800 0.293389 0.373268 O\n0.399366 0.205216 0.433593 O\n0.229415 0.717372 0.454776 O\n0.585626 0.335648 0.073383 O\n0.552101 0.127104 0.515052 O\n0.612130 0.451471 0.596688 O\n0.301935 0.898406 0.770908 O\n0.565695 0.242702 0.818557 O\n0.750925 0.869478 0.825319 O\n0.249075 0.130522 0.174681 O\n0.874200 0.793389 0.126732 O\n0.947899 0.627104 0.984948 O\n0.934305 0.757298 0.318557 O\n0.874826 0.137999 0.155636 O\n0.749075 0.369478 0.674681 O\n0.301935 0.601594 0.229092 O\n0.089013 0.412003 0.541135 O\n0.125174 0.637999 0.155636 O\n0.270585 0.282628 0.954776 O\n0.455599 0.335176 0.888754 O\n0.044401 0.664824 0.388754 O\n0.061280 0.494422 0.659315 O\n0.497878 0.758460 0.724877 O\n0.910987 0.912003 0.541135 O\n0.955599 0.164824 0.388754 O\n0.561280 0.005578 0.159315 O\n0.434305 0.757298 0.181443 O\n0.997878 0.758460 0.775123 O\n0.052101 0.127104 0.984948 O\n0.789823 0.750000 0.500000 O\n0.914374 0.835648 0.426617 O\n0.934305 0.742702 0.681443 O\n0.374826 0.137999 0.344364 O\n0.801935 0.601594 0.270908 O\n0.125800 0.206611 0.873268 O\n0.002122 0.258460 0.775123 O\n0.027097 0.988006 0.211142 O\n0.552101 0.372896 0.484948 O\n0.502122 0.241540 0.275123 O\n0.947899 0.872896 0.015052 O\n0.770585 0.282628 0.545224 O\n0.399366 0.294784 0.566407 O\n0.972903 0.011994 0.788858 O\n0.561280 0.494422 0.840685 O\n0.527097 0.511994 0.711142 O\n0.502122 0.258460 0.724877 O\n0.447899 0.627104 0.515052 O\n0.002122 0.241540 0.224877 O\n0.938720 0.994422 0.659315 O\n0.497878 0.741540 0.275123 O\n0.955599 0.335176 0.611246 O\n0.600634 0.705216 0.433593 O\n0.410987 0.912003 0.958865 O\n0.914374 0.664352 0.573383 O\n0.899366 0.205216 0.066407 O\n0.455599 0.164824 0.111246 O\n0.125800 0.293389 0.126732 O\n",
"nsites": 192,
"nelements": 3,
"elements": [
"Rb",
"U",
"O"
],
"chemical_system": "O-Rb-U",
"density": 6.224954382433,
"density_atomic": 0.05416650046438586,
"volume": 3544.626260768661,
"volume_molar": 11.117832439552782,
"formula_full": "Rb32 U36 O124",
"formula_reduced": "Rb8U9O31",
"formula_anonymous": "A8B9C31",
"energy": -1688.90665174,
"energy_per_atom": -8.796388811145833,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1603.71865174,
"band_gap": 1.601,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.005479,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.773000Z",
"spacegroup": 60
},
{
"id": "mp-1198755",
"created_at": "2022-09-04T14:47:38.558559Z",
"structure_string": "Cd8 Si24 As8 H216 C72 I16\n1.0\n15.974988 0.000000 0.000000\n0.000000 16.772455 0.000000\n0.000000 0.000000 19.225889\nCd Si As H C I\n8 24 8 216 72 16\ndirect\n0.304924 0.218742 0.329201 Cd\n0.195076 0.781258 0.829201 Cd\n0.804924 0.281258 0.670799 Cd\n0.695076 0.718742 0.170799 Cd\n0.134188 0.257999 0.171248 Cd\n0.365812 0.742001 0.671248 Cd\n0.634188 0.242001 0.828752 Cd\n0.865812 0.757999 0.328752 Cd\n0.550499 0.216356 0.398762 Si\n0.949501 0.783644 0.898762 Si\n0.050499 0.283644 0.601238 Si\n0.449501 0.716356 0.101238 Si\n0.425296 0.417319 0.410091 Si\n0.074704 0.582681 0.910091 Si\n0.925296 0.082681 0.589909 Si\n0.574704 0.917319 0.089909 Si\n0.501843 0.334578 0.228246 Si\n0.998157 0.665422 0.728246 Si\n0.001843 0.165422 0.771754 Si\n0.498157 0.834578 0.271754 Si\n0.998364 0.075589 0.087338 Si\n0.501636 0.924411 0.587338 Si\n0.498364 0.424411 0.912662 Si\n0.001636 0.575589 0.412662 Si\n0.888311 0.286454 0.103933 Si\n0.611689 0.713546 0.603933 Si\n0.388311 0.213546 0.896067 Si\n0.111689 0.786454 0.396067 Si\n0.927734 0.159791 0.271991 Si\n0.572266 0.840209 0.771991 Si\n0.427734 0.340209 0.728009 Si\n0.072266 0.659791 0.228009 Si\n0.448967 0.299339 0.341030 As\n0.051033 0.700661 0.841030 As\n0.948967 0.200661 0.658970 As\n0.551033 0.799339 0.158970 As\n0.982269 0.192617 0.158996 As\n0.517731 0.807383 0.658996 As\n0.482269 0.307383 0.841004 As\n0.017731 0.692617 0.341004 As\n0.468588 0.179599 0.503854 H\n0.031412 0.820401 0.003854 H\n0.968588 0.320401 0.496146 H\n0.531412 0.679599 0.996146 H\n0.516812 0.274620 0.515833 H\n0.983188 0.725380 0.015833 H\n0.016812 0.225380 0.484167 H\n0.483188 0.774620 0.984167 H\n0.578045 0.187134 0.522158 H\n0.921955 0.812866 0.022158 H\n0.078045 0.312866 0.477842 H\n0.421955 0.687134 0.977842 H\n0.676028 0.255322 0.328272 H\n0.823972 0.744678 0.828272 H\n0.176028 0.244678 0.671728 H\n0.323972 0.755322 0.171728 H\n0.703516 0.213232 0.409940 H\n0.796484 0.786768 0.909940 H\n0.203516 0.286768 0.590060 H\n0.296484 0.713232 0.090060 H\n0.669901 0.313738 0.405884 H\n0.830099 0.686262 0.905884 H\n0.169901 0.186262 0.594116 H\n0.330099 0.813738 0.094116 H\n0.550133 0.111028 0.305773 H\n0.949867 0.888972 0.805773 H\n0.050133 0.388972 0.694227 H\n0.449867 0.611028 0.194227 H\n0.478063 0.087682 0.373849 H\n0.021937 0.912318 0.873849 H\n0.978063 0.412318 0.626151 H\n0.521937 0.587682 0.126151 H\n0.587807 0.074819 0.386774 H\n0.912193 0.925181 0.886774 H\n0.087807 0.425181 0.613226 H\n0.412193 0.574819 0.113226 H\n0.289491 0.371653 0.460514 H\n0.210509 0.628347 0.960514 H\n0.789491 0.128347 0.539486 H\n0.710509 0.871653 0.039486 H\n0.343722 0.438578 0.516778 H\n0.156278 0.561422 0.016778 H\n0.843722 0.061422 0.483222 H\n0.656278 0.938578 0.983222 H\n0.374948 0.336320 0.511309 H\n0.125052 0.663680 0.011309 H\n0.874948 0.163680 0.488691 H\n0.625052 0.836320 0.988691 H\n0.573208 0.467913 0.406941 H\n0.926792 0.532087 0.906941 H\n0.073208 0.032087 0.593059 H\n0.426792 0.967913 0.093059 H\n0.553607 0.416122 0.486083 H\n0.946393 0.583878 0.986083 H\n0.053607 0.083878 0.513917 H\n0.446393 0.916122 0.013917 H\n0.512133 0.513243 0.473378 H\n0.987867 0.486757 0.973378 H\n0.012133 0.986757 0.526622 H\n0.487867 0.013243 0.026622 H\n0.418376 0.518537 0.314302 H\n0.081624 0.481463 0.814302 H\n0.918376 0.981463 0.685698 H\n0.581624 0.018537 0.185698 H\n0.357857 0.545688 0.388267 H\n0.142143 0.454312 0.888267 H\n0.857857 0.954312 0.611733 H\n0.642143 0.045688 0.111733 H\n0.318243 0.473794 0.328322 H\n0.181757 0.526206 0.828322 H\n0.818243 0.026206 0.671678 H\n0.681757 0.973794 0.171678 H\n0.637738 0.391262 0.272225 H\n0.862262 0.608738 0.772225 H\n0.137738 0.108738 0.727775 H\n0.362262 0.891262 0.227775 H\n0.566384 0.468337 0.249349 H\n0.933616 0.531663 0.749349 H\n0.066384 0.031663 0.750651 H\n0.433616 0.968337 0.250651 H\n0.619664 0.414781 0.183376 H\n0.880336 0.585219 0.683376 H\n0.119664 0.085219 0.816624 H\n0.380336 0.914781 0.316624 H\n0.434547 0.397420 0.127073 H\n0.065453 0.602580 0.627073 H\n0.934547 0.102580 0.872927 H\n0.565453 0.897420 0.372927 H\n0.381457 0.426723 0.204114 H\n0.118543 0.573277 0.704114 H\n0.881457 0.073277 0.795886 H\n0.618543 0.926723 0.295886 H\n0.363608 0.330582 0.168122 H\n0.136392 0.669418 0.668122 H\n0.863608 0.169418 0.831878 H\n0.636392 0.830582 0.331878 H\n0.591833 0.212363 0.214043 H\n0.908167 0.787637 0.714043 H\n0.091833 0.287637 0.785957 H\n0.408167 0.712363 0.285957 H\n0.559495 0.252813 0.133161 H\n0.940505 0.747187 0.633161 H\n0.059495 0.247187 0.866839 H\n0.440505 0.752813 0.366839 H\n0.487597 0.195981 0.183448 H\n0.012403 0.804019 0.683447 H\n0.987597 0.304019 0.816553 H\n0.512403 0.695981 0.316553 H\n0.861190 0.087619 0.023825 H\n0.638810 0.912381 0.523825 H\n0.361190 0.412381 0.976175 H\n0.138810 0.587619 0.476175 H\n0.853005 0.021744 0.096329 H\n0.646995 0.978256 0.596329 H\n0.353005 0.478256 0.903671 H\n0.146995 0.521744 0.403671 H\n0.903763 0.989996 0.019046 H\n0.596237 0.010004 0.519046 H\n0.403763 0.510004 0.980954 H\n0.096237 0.489996 0.480954 H\n0.008730 0.972347 0.181428 H\n0.491270 0.027653 0.681428 H\n0.508730 0.527653 0.818572 H\n0.991270 0.472347 0.318572 H\n0.108716 0.015997 0.163472 H\n0.391284 0.984003 0.663472 H\n0.608716 0.484003 0.836528 H\n0.891284 0.515997 0.336528 H\n0.064639 0.945447 0.104977 H\n0.435361 0.054553 0.604977 H\n0.564639 0.554553 0.895023 H\n0.935361 0.445447 0.395023 H\n0.042714 0.150800 0.980694 H\n0.457286 0.849200 0.480694 H\n0.542714 0.349200 0.019306 H\n0.957286 0.650800 0.519306 H\n0.082004 0.050948 0.982015 H\n0.417996 0.949052 0.482015 H\n0.582004 0.449052 0.017985 H\n0.917996 0.550948 0.517985 H\n0.130441 0.125820 0.033488 H\n0.369559 0.874180 0.533488 H\n0.630441 0.374180 0.966512 H\n0.869559 0.625820 0.466512 H\n0.762365 0.256192 0.177038 H\n0.737635 0.743808 0.677038 H\n0.262365 0.243808 0.822962 H\n0.237635 0.756192 0.322962 H\n0.759412 0.200764 0.097571 H\n0.740588 0.799236 0.597571 H\n0.259412 0.299236 0.902429 H\n0.240589 0.700764 0.402429 H\n0.735951 0.304050 0.097585 H\n0.764049 0.695950 0.597585 H\n0.235951 0.195950 0.902415 H\n0.264049 0.804050 0.402415 H\n0.891426 0.391782 0.196413 H\n0.608574 0.608218 0.696413 H\n0.391426 0.108218 0.803587 H\n0.108574 0.891782 0.303587 H\n0.874320 0.431931 0.112093 H\n0.625680 0.568069 0.612093 H\n0.374320 0.068069 0.887907 H\n0.125680 0.931931 0.387907 H\n0.977106 0.402887 0.137435 H\n0.522894 0.597113 0.637435 H\n0.477106 0.097113 0.862565 H\n0.022894 0.902887 0.362565 H\n0.867372 0.330178 0.983625 H\n0.632628 0.669822 0.483625 H\n0.367372 0.169822 0.016375 H\n0.132628 0.830178 0.516375 H\n0.897379 0.228617 0.983901 H\n0.602621 0.771383 0.483901 H\n0.397379 0.271383 0.016099 H\n0.102621 0.728617 0.516099 H\n0.974549 0.304835 0.997120 H\n0.525451 0.695165 0.497120 H\n0.474549 0.195165 0.002880 H\n0.025451 0.804835 0.502880 H\n0.064413 0.152058 0.334821 H\n0.435587 0.847942 0.834821 H\n0.564413 0.347942 0.665179 H\n0.935587 0.652058 0.165179 H\n0.040195 0.058604 0.295939 H\n0.459805 0.941396 0.795939 H\n0.540195 0.441396 0.704061 H\n0.959805 0.558604 0.204061 H\n0.986688 0.089167 0.372254 H\n0.513312 0.910833 0.872254 H\n0.486688 0.410833 0.627746 H\n0.013312 0.589167 0.127746 H\n0.856542 0.293566 0.282900 H\n0.643458 0.706434 0.782900 H\n0.356542 0.206434 0.717100 H\n0.143458 0.793566 0.217100 H\n0.953873 0.291260 0.328093 H\n0.546127 0.708740 0.828093 H\n0.453873 0.208740 0.671907 H\n0.046127 0.791260 0.171907 H\n0.864317 0.243024 0.363620 H\n0.635683 0.756976 0.863620 H\n0.364317 0.256976 0.636380 H\n0.135683 0.743024 0.136380 H\n0.849880 0.036239 0.237298 H\n0.650120 0.963761 0.737298 H\n0.349880 0.463761 0.762702 H\n0.150120 0.536239 0.262702 H\n0.781347 0.119978 0.239019 H\n0.718653 0.880022 0.739019 H\n0.281347 0.380022 0.760981 H\n0.218653 0.619978 0.260981 H\n0.815262 0.074807 0.318036 H\n0.684738 0.925193 0.818036 H\n0.315262 0.425193 0.681964 H\n0.184738 0.574807 0.181964 H\n0.525406 0.214763 0.493990 C\n0.974594 0.785237 0.993990 C\n0.025406 0.285237 0.506010 C\n0.474594 0.714763 0.006010 C\n0.659678 0.254202 0.383745 C\n0.840322 0.745798 0.883745 C\n0.159678 0.245798 0.616255 C\n0.340322 0.754202 0.116255 C\n0.540035 0.112980 0.362212 C\n0.959965 0.887020 0.862212 C\n0.040035 0.387020 0.637788 C\n0.459965 0.612980 0.137788 C\n0.351377 0.387322 0.481362 C\n0.148623 0.612678 0.981362 C\n0.851377 0.112678 0.518638 C\n0.648623 0.887322 0.018638 C\n0.526018 0.456228 0.447188 C\n0.973982 0.543772 0.947188 C\n0.026018 0.043772 0.552812 C\n0.473982 0.956228 0.052812 C\n0.375240 0.495556 0.353970 C\n0.124760 0.504444 0.853970 C\n0.875240 0.004444 0.646030 C\n0.624760 0.995556 0.146030 C\n0.589447 0.408941 0.234667 C\n0.910553 0.591059 0.734667 C\n0.089447 0.091059 0.765333 C\n0.410553 0.908941 0.265333 C\n0.411504 0.376233 0.177857 C\n0.088496 0.623767 0.677857 C\n0.911504 0.123767 0.822143 C\n0.588496 0.876233 0.322143 C\n0.538790 0.239584 0.186640 C\n0.961210 0.760416 0.686640 C\n0.038790 0.260416 0.813360 C\n0.461210 0.739584 0.313360 C\n0.894066 0.041347 0.053762 C\n0.605934 0.958653 0.553762 C\n0.394066 0.458653 0.946238 C\n0.105934 0.541347 0.446238 C\n0.049720 0.995340 0.140231 C\n0.450280 0.004660 0.640231 C\n0.549720 0.504660 0.859769 C\n0.950280 0.495340 0.359769 C\n0.069804 0.104369 0.013955 C\n0.430196 0.895631 0.513955 C\n0.569804 0.395631 0.986045 C\n0.930196 0.604369 0.486045 C\n0.776408 0.258176 0.121164 C\n0.723592 0.741824 0.621164 C\n0.276408 0.241824 0.878836 C\n0.223592 0.758176 0.378836 C\n0.910501 0.387341 0.141721 C\n0.589499 0.612659 0.641721 C\n0.410501 0.112659 0.858279 C\n0.089499 0.887341 0.358279 C\n0.909775 0.286717 0.008178 C\n0.590225 0.713283 0.508178 C\n0.409775 0.213283 0.991822 C\n0.090225 0.786717 0.491822 C\n0.013415 0.110388 0.322727 C\n0.486585 0.889612 0.822727 C\n0.513415 0.389612 0.677273 C\n0.986585 0.610388 0.177273 C\n0.897889 0.256361 0.314905 C\n0.602111 0.743639 0.814905 C\n0.397889 0.243639 0.685095 C\n0.102111 0.756361 0.185095 C\n0.834814 0.091683 0.264996 C\n0.665186 0.908317 0.764996 C\n0.334814 0.408317 0.735004 C\n0.165186 0.591683 0.235004 C\n0.166010 0.331765 0.307380 I\n0.333990 0.668235 0.807380 I\n0.666010 0.168235 0.692620 I\n0.833990 0.831765 0.192620 I\n0.271784 0.144596 0.193749 I\n0.228216 0.855404 0.693749 I\n0.771784 0.355404 0.806251 I\n0.728216 0.644596 0.306251 I\n0.172201 0.365140 0.064937 I\n0.327799 0.634860 0.564937 I\n0.672201 0.134860 0.935063 I\n0.827799 0.865140 0.435063 I\n0.272569 0.110288 0.434727 I\n0.227431 0.889712 0.934727 I\n0.772569 0.389712 0.565273 I\n0.727431 0.610288 0.065273 I\n",
"nsites": 344,
"nelements": 6,
"elements": [
"Cd",
"Si",
"As",
"H",
"C",
"I"
],
"chemical_system": "As-C-Cd-H-I-Si",
"density": 1.7038270802763547,
"density_atomic": 0.06677821960663781,
"volume": 5151.380225863436,
"volume_molar": 9.018121171055292,
"formula_full": "Cd8 Si24 As8 H216 C72 I16",
"formula_reduced": "CdSi3AsH27C9I2",
"formula_anonymous": "ABC2D3E9F27",
"energy": -1687.21259428,
"energy_per_atom": -4.904687774069767,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1681.14859428,
"band_gap": 3.2149,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.022565,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:15.211000Z",
"spacegroup": 19
},
{
"id": "mp-1197527",
"created_at": "2022-09-04T14:40:03.610546Z",
"structure_string": "Na12 Th40 Be4 F180\n1.0\n11.951332 -0.000000 0.000000\n-0.000000 11.951332 0.000000\n-0.000000 0.000000 23.668266\nNa Th Be F\n12 40 4 180\ndirect\n0.750000 0.750000 0.553719 Na\n0.750000 0.750000 0.053719 Na\n0.250000 0.250000 0.446281 Na\n0.250000 0.250000 0.946281 Na\n0.585037 0.585037 0.301291 Na\n0.585037 0.914963 0.801291 Na\n0.914963 0.585037 0.801291 Na\n0.914963 0.914963 0.301291 Na\n0.414963 0.414963 0.698709 Na\n0.414963 0.085037 0.198709 Na\n0.085037 0.414963 0.198709 Na\n0.085037 0.085037 0.698709 Na\n0.015662 0.757931 0.951945 Th\n0.015662 0.742069 0.451945 Th\n0.484338 0.757931 0.451945 Th\n0.484338 0.742069 0.951945 Th\n0.757931 0.015662 0.951945 Th\n0.742069 0.015662 0.451945 Th\n0.757931 0.484338 0.451945 Th\n0.742069 0.484338 0.951945 Th\n0.984338 0.242069 0.048055 Th\n0.984338 0.257931 0.548055 Th\n0.515662 0.242069 0.548055 Th\n0.515662 0.257931 0.048055 Th\n0.242069 0.984338 0.048055 Th\n0.257931 0.984338 0.548055 Th\n0.242069 0.515662 0.548055 Th\n0.257931 0.515662 0.048055 Th\n0.480638 0.744714 0.646889 Th\n0.480638 0.755286 0.146889 Th\n0.019362 0.744714 0.146889 Th\n0.019362 0.755286 0.646889 Th\n0.744714 0.480638 0.646889 Th\n0.755286 0.480638 0.146889 Th\n0.744714 0.019362 0.146889 Th\n0.755286 0.019362 0.646889 Th\n0.519362 0.255286 0.353111 Th\n0.519362 0.244714 0.853111 Th\n0.980638 0.255286 0.853111 Th\n0.980638 0.244714 0.353111 Th\n0.255286 0.519362 0.353111 Th\n0.244714 0.519362 0.853111 Th\n0.255286 0.980638 0.853111 Th\n0.244714 0.980638 0.353111 Th\n0.605882 0.605882 0.800375 Th\n0.605882 0.894118 0.300375 Th\n0.894118 0.605882 0.300375 Th\n0.894118 0.894118 0.800375 Th\n0.394118 0.394118 0.199625 Th\n0.394118 0.105882 0.699625 Th\n0.105882 0.394118 0.699625 Th\n0.105882 0.105882 0.199625 Th\n0.750000 0.250000 0.250000 Be\n0.750000 0.250000 0.750000 Be\n0.250000 0.750000 0.250000 Be\n0.250000 0.750000 0.750000 Be\n0.657624 0.657624 0.633081 F\n0.657624 0.842376 0.133081 F\n0.842376 0.657624 0.133081 F\n0.842376 0.842376 0.633081 F\n0.342376 0.342376 0.366919 F\n0.342376 0.157624 0.866919 F\n0.157624 0.342376 0.866919 F\n0.157624 0.157624 0.366919 F\n0.666265 0.666265 0.971909 F\n0.666265 0.833735 0.471909 F\n0.833735 0.666265 0.471909 F\n0.833735 0.833735 0.971909 F\n0.333735 0.333735 0.028091 F\n0.333735 0.166265 0.528091 F\n0.166265 0.333735 0.528091 F\n0.166265 0.166265 0.028091 F\n0.546577 0.546577 0.706188 F\n0.546577 0.953423 0.206188 F\n0.953423 0.546577 0.206188 F\n0.953423 0.953423 0.706188 F\n0.453423 0.453423 0.293812 F\n0.453423 0.046577 0.793812 F\n0.046577 0.453423 0.793812 F\n0.046577 0.046577 0.293812 F\n0.558756 0.558756 0.900900 F\n0.558756 0.941244 0.400900 F\n0.941244 0.558756 0.400900 F\n0.941244 0.941244 0.900900 F\n0.441244 0.441244 0.099100 F\n0.441244 0.058756 0.599100 F\n0.058756 0.441244 0.599100 F\n0.058756 0.058756 0.099100 F\n0.601818 0.601818 0.460831 F\n0.601818 0.898182 0.960831 F\n0.898182 0.601818 0.960831 F\n0.898182 0.898182 0.460831 F\n0.398182 0.398182 0.539169 F\n0.398182 0.101818 0.039169 F\n0.101818 0.398182 0.039169 F\n0.101818 0.101818 0.539169 F\n0.616424 0.616424 0.134010 F\n0.616424 0.883576 0.634010 F\n0.883576 0.616424 0.634010 F\n0.883576 0.883576 0.134010 F\n0.383576 0.383576 0.865990 F\n0.383576 0.116424 0.365990 F\n0.116424 0.383576 0.365990 F\n0.116424 0.116424 0.865990 F\n0.411298 0.588702 -0.000000 F\n0.411298 0.911298 0.500000 F\n0.088702 0.588702 0.500000 F\n0.088702 0.911298 -0.000000 F\n0.588702 0.411298 -0.000000 F\n0.911298 0.411298 0.500000 F\n0.588702 0.088702 0.500000 F\n0.911298 0.088702 -0.000000 F\n0.339891 0.660109 0.500000 F\n0.339891 0.839891 -0.000000 F\n0.160109 0.660109 -0.000000 F\n0.160109 0.839891 0.500000 F\n0.660109 0.339891 0.500000 F\n0.839891 0.339891 -0.000000 F\n0.660109 0.160109 -0.000000 F\n0.839891 0.160109 0.500000 F\n0.750000 0.750000 0.798737 F\n0.750000 0.750000 0.298737 F\n0.250000 0.250000 0.201263 F\n0.250000 0.250000 0.701263 F\n0.085873 0.919735 0.807205 F\n0.085873 0.580265 0.307205 F\n0.414127 0.919735 0.307205 F\n0.414127 0.580265 0.807205 F\n0.919735 0.085873 0.807205 F\n0.580265 0.085873 0.307205 F\n0.919735 0.414127 0.307205 F\n0.580265 0.414127 0.807205 F\n0.914127 0.080265 0.192795 F\n0.914127 0.419735 0.692795 F\n0.585873 0.080265 0.692795 F\n0.585873 0.419735 0.192795 F\n0.080265 0.914127 0.192795 F\n0.419735 0.914127 0.692795 F\n0.080265 0.585873 0.692795 F\n0.419735 0.585873 0.192795 F\n0.758266 0.559515 0.859657 F\n0.758266 0.940485 0.359657 F\n0.741734 0.559515 0.359657 F\n0.741734 0.940485 0.859657 F\n0.559515 0.758266 0.859657 F\n0.940485 0.758266 0.359657 F\n0.559515 0.741734 0.359657 F\n0.940485 0.741734 0.859657 F\n0.241734 0.440485 0.140343 F\n0.241734 0.059515 0.640343 F\n0.258266 0.440485 0.640343 F\n0.258266 0.059515 0.140343 F\n0.440485 0.241734 0.140343 F\n0.059515 0.241734 0.640343 F\n0.440485 0.258266 0.640343 F\n0.059515 0.258266 0.140343 F\n0.757092 0.556829 0.739590 F\n0.757092 0.943171 0.239590 F\n0.742908 0.556829 0.239590 F\n0.742908 0.943171 0.739590 F\n0.556829 0.757092 0.739590 F\n0.943171 0.757092 0.239590 F\n0.556829 0.742908 0.239590 F\n0.943171 0.742908 0.739590 F\n0.242908 0.443171 0.260410 F\n0.242908 0.056829 0.760410 F\n0.257092 0.443171 0.760410 F\n0.257092 0.056829 0.260410 F\n0.443171 0.242908 0.260410 F\n0.056829 0.242908 0.760410 F\n0.443171 0.257092 0.760410 F\n0.056829 0.257092 0.260410 F\n0.093337 0.605343 0.894195 F\n0.093337 0.894657 0.394195 F\n0.406663 0.605343 0.394195 F\n0.406663 0.894657 0.894195 F\n0.605343 0.093337 0.894195 F\n0.894657 0.093337 0.394195 F\n0.605343 0.406663 0.394195 F\n0.894657 0.406663 0.894195 F\n0.906663 0.394657 0.105805 F\n0.906663 0.105343 0.605805 F\n0.593337 0.394657 0.605805 F\n0.593337 0.105343 0.105805 F\n0.394657 0.906663 0.105805 F\n0.105343 0.906663 0.605805 F\n0.394657 0.593337 0.605805 F\n0.105343 0.593337 0.105805 F\n0.335126 0.664620 0.901509 F\n0.335126 0.835380 0.401509 F\n0.164874 0.664620 0.401509 F\n0.164874 0.835380 0.901509 F\n0.664620 0.335126 0.901509 F\n0.835380 0.335126 0.401509 F\n0.664620 0.164874 0.401509 F\n0.835380 0.164874 0.901509 F\n0.664874 0.335380 0.098491 F\n0.664874 0.164620 0.598491 F\n0.835126 0.335380 0.598491 F\n0.835126 0.164620 0.098491 F\n0.335380 0.664874 0.098491 F\n0.164620 0.664874 0.598491 F\n0.335380 0.835126 0.598491 F\n0.164620 0.835126 0.098491 F\n0.337445 0.693251 0.709606 F\n0.337445 0.806749 0.209606 F\n0.162555 0.693251 0.209606 F\n0.162555 0.806749 0.709606 F\n0.693251 0.337445 0.709606 F\n0.806749 0.337445 0.209606 F\n0.693251 0.162555 0.209606 F\n0.806749 0.162555 0.709606 F\n0.662555 0.306749 0.290394 F\n0.662555 0.193251 0.790394 F\n0.837445 0.306749 0.790394 F\n0.837445 0.193251 0.290394 F\n0.306749 0.662555 0.290394 F\n0.193251 0.662555 0.790394 F\n0.306749 0.837445 0.790394 F\n0.193251 0.837445 0.290394 F\n0.532654 0.744867 0.549514 F\n0.532654 0.755133 0.049514 F\n0.967346 0.744867 0.049514 F\n0.967346 0.755133 0.549514 F\n0.744867 0.532654 0.549514 F\n0.755133 0.532654 0.049514 F\n0.744867 0.967346 0.049514 F\n0.755133 0.967346 0.549514 F\n0.467346 0.255133 0.450486 F\n0.467346 0.244867 0.950486 F\n0.032654 0.255133 0.950486 F\n0.032654 0.244867 0.450486 F\n0.255133 0.467346 0.450486 F\n0.244867 0.467346 0.950486 F\n0.255133 0.032654 0.950486 F\n0.244867 0.032654 0.450486 F\n",
"nsites": 236,
"nelements": 4,
"elements": [
"Na",
"Th",
"Be",
"F"
],
"chemical_system": "Be-F-Na-Th",
"density": 6.391942135552322,
"density_atomic": 0.06980924474845768,
"volume": 3380.6410719722626,
"volume_molar": 8.626566268836548,
"formula_full": "Na12 Th40 Be4 F180",
"formula_reduced": "Na3Th10BeF45",
"formula_anonymous": "AB3C10D45",
"energy": -1686.07455801,
"energy_per_atom": -7.144383720381356,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1602.91455801,
"band_gap": 6.1984,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.87e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.515000Z",
"spacegroup": 138
},
{
"id": "mp-14865",
"created_at": "2022-09-04T14:46:27.881165Z",
"structure_string": "Sr32 Al48 W8 O128\n1.0\n-9.556493 -9.556493 9.488089\n-9.556493 9.556493 -9.488089\n9.556493 -9.556493 -9.488089\nSr Al W O\n32 48 8 128\ndirect\n0.505809 0.752905 0.502905 Sr\n0.750000 0.497095 0.002905 Sr\n0.005809 0.002905 0.252905 Sr\n0.250000 0.747095 0.752905 Sr\n0.494191 0.247095 0.497095 Sr\n0.250000 0.502905 0.997095 Sr\n0.994191 0.997095 0.747095 Sr\n0.750000 0.252905 0.247095 Sr\n0.009331 0.504665 0.254665 Sr\n0.750000 0.745335 0.754665 Sr\n0.509331 0.754665 0.004665 Sr\n0.250000 0.995335 0.504665 Sr\n0.990669 0.495335 0.745335 Sr\n0.250000 0.254665 0.245335 Sr\n0.490669 0.245335 0.995335 Sr\n0.750000 0.004665 0.495335 Sr\n0.244937 0.738099 0.240433 Sr\n0.502334 0.495497 0.740433 Sr\n0.744937 0.740433 0.238099 Sr\n0.497666 0.993162 0.738099 Sr\n0.755063 0.261901 0.759567 Sr\n0.497666 0.504503 0.259567 Sr\n0.255063 0.259567 0.761901 Sr\n0.502334 0.006838 0.261901 Sr\n0.997666 0.238099 0.493162 Sr\n0.255063 0.995497 0.993162 Sr\n0.002334 0.240433 0.995497 Sr\n0.755063 0.493162 0.495497 Sr\n0.002334 0.761901 0.506838 Sr\n0.744937 0.004503 0.006838 Sr\n0.997666 0.759567 0.004503 Sr\n0.244937 0.506838 0.504503 Sr\n0.878708 0.507723 0.879130 Al\n0.371406 0.500421 0.379130 Al\n0.378708 0.379130 0.007723 Al\n0.628594 0.129015 0.507723 Al\n0.121292 0.492277 0.120870 Al\n0.628594 0.499579 0.620870 Al\n0.621292 0.620870 0.992277 Al\n0.371406 0.870985 0.492277 Al\n0.128594 0.007723 0.629015 Al\n0.621292 0.000421 0.129015 Al\n0.871406 0.879130 0.000421 Al\n0.121292 0.629015 0.500421 Al\n0.871406 0.992277 0.370985 Al\n0.378708 0.999579 0.870985 Al\n0.128594 0.120870 0.999579 Al\n0.878708 0.370985 0.499579 Al\n0.879071 0.375209 0.002350 Al\n0.627141 0.623278 0.502350 Al\n0.379071 0.502350 0.875209 Al\n0.372859 0.996137 0.375209 Al\n0.120929 0.624791 0.997650 Al\n0.372859 0.376722 0.497650 Al\n0.620929 0.497650 0.124791 Al\n0.627141 0.003863 0.624791 Al\n0.872859 0.875209 0.496137 Al\n0.620929 0.123278 0.996137 Al\n0.127141 0.002350 0.123278 Al\n0.120929 0.496137 0.623278 Al\n0.127141 0.124791 0.503863 Al\n0.379071 0.876722 0.003863 Al\n0.872859 0.997650 0.876722 Al\n0.879071 0.503863 0.376722 Al\n0.256667 0.628333 0.378333 Al\n0.750000 0.621667 0.878333 Al\n0.756667 0.878333 0.128333 Al\n0.250000 0.871667 0.628333 Al\n0.743333 0.371667 0.621667 Al\n0.250000 0.378333 0.121667 Al\n0.243333 0.121667 0.871667 Al\n0.750000 0.128333 0.371667 Al\n0.750000 0.875000 0.625000 Al\n0.750000 0.375000 0.125000 Al\n0.250000 0.125000 0.375000 Al\n0.250000 0.625000 0.875000 Al\n0.750000 0.125000 0.875000 Al\n0.750000 0.625000 0.375000 Al\n0.250000 0.375000 0.625000 Al\n0.250000 0.875000 0.125000 Al\n0.501710 0.751710 0.250000 W\n0.498290 0.248290 0.750000 W\n0.001710 0.750000 0.251710 W\n0.501710 0.750000 0.751710 W\n0.998290 0.250000 0.748290 W\n0.498290 0.250000 0.248290 W\n0.001710 0.251710 0.250000 W\n0.998290 0.748290 0.750000 W\n0.999963 0.589066 0.913755 O\n0.324689 0.413792 0.413755 O\n0.499963 0.413755 0.089066 O\n0.675311 0.089103 0.589066 O\n0.000037 0.410934 0.086245 O\n0.675311 0.586208 0.586245 O\n0.500037 0.586245 0.910934 O\n0.324689 0.910897 0.410934 O\n0.175311 0.089066 0.589103 O\n0.500037 0.913792 0.089103 O\n0.824689 0.913755 0.913792 O\n0.000037 0.589103 0.413792 O\n0.824689 0.910934 0.410897 O\n0.499963 0.086208 0.910897 O\n0.175311 0.086245 0.086208 O\n0.999963 0.410897 0.586208 O\n0.858106 0.428957 0.928320 O\n0.499363 0.570214 0.428320 O\n0.358106 0.428320 0.928957 O\n0.500637 0.070851 0.428957 O\n0.141894 0.571043 0.071680 O\n0.500637 0.429786 0.571680 O\n0.641894 0.571680 0.071043 O\n0.499363 0.929149 0.571043 O\n0.000637 0.928957 0.570851 O\n0.641894 0.070214 0.070851 O\n0.999363 0.928320 0.070214 O\n0.141894 0.570851 0.570214 O\n0.999363 0.071043 0.429149 O\n0.358106 0.929786 0.929149 O\n0.000637 0.071680 0.929786 O\n0.858106 0.429149 0.429786 O\n0.837573 0.588508 0.927485 O\n0.338978 0.589913 0.427485 O\n0.337573 0.427485 0.088508 O\n0.661022 0.250935 0.588508 O\n0.162427 0.411492 0.072515 O\n0.661022 0.410087 0.572515 O\n0.662427 0.572515 0.911492 O\n0.338978 0.749065 0.411492 O\n0.161022 0.088508 0.750935 O\n0.662427 0.089913 0.250935 O\n0.838978 0.927485 0.089913 O\n0.162427 0.750935 0.589913 O\n0.838978 0.911492 0.249065 O\n0.337573 0.910087 0.749065 O\n0.161022 0.072515 0.910087 O\n0.837573 0.249065 0.410087 O\n0.829686 0.409497 0.079023 O\n0.669526 0.749337 0.579023 O\n0.329686 0.579023 0.909497 O\n0.330474 0.079811 0.409497 O\n0.170314 0.590503 0.920977 O\n0.330474 0.250663 0.420977 O\n0.670314 0.420977 0.090503 O\n0.669526 0.920189 0.590503 O\n0.830474 0.909497 0.579811 O\n0.670314 0.249337 0.079811 O\n0.169526 0.079023 0.249337 O\n0.170314 0.579811 0.749337 O\n0.169526 0.090503 0.420189 O\n0.329686 0.750663 0.920189 O\n0.830474 0.920977 0.750663 O\n0.829686 0.420189 0.250663 O\n0.170429 0.750346 0.083143 O\n0.332797 0.412714 0.583143 O\n0.670429 0.583143 0.250346 O\n0.667203 0.079917 0.750346 O\n0.829571 0.249654 0.916857 O\n0.667203 0.587286 0.416857 O\n0.329571 0.416857 0.749654 O\n0.332797 0.920083 0.249654 O\n0.167203 0.250346 0.579917 O\n0.329571 0.912714 0.079917 O\n0.832797 0.083143 0.912714 O\n0.829571 0.579917 0.412714 O\n0.832797 0.749654 0.420083 O\n0.670429 0.087286 0.920083 O\n0.167203 0.916857 0.087286 O\n0.170429 0.420083 0.587286 O\n0.178750 0.568912 0.249927 O\n0.681015 0.571177 0.749927 O\n0.678750 0.749927 0.068912 O\n0.318985 0.890162 0.568912 O\n0.821250 0.431088 0.750073 O\n0.318985 0.428823 0.250073 O\n0.321250 0.250073 0.931088 O\n0.681015 0.109838 0.431088 O\n0.818985 0.068912 0.390162 O\n0.321250 0.071177 0.890162 O\n0.181015 0.249927 0.071177 O\n0.821250 0.390162 0.571177 O\n0.181015 0.931088 0.609838 O\n0.678750 0.928823 0.109838 O\n0.818985 0.750073 0.928823 O\n0.178750 0.609838 0.428823 O\n0.558119 0.885362 0.328294 O\n0.442932 0.270175 0.828294 O\n0.058119 0.828294 0.385362 O\n0.557068 0.827243 0.885362 O\n0.441881 0.114638 0.671706 O\n0.557068 0.729825 0.171706 O\n0.941881 0.171706 0.614638 O\n0.442932 0.172757 0.114638 O\n0.057068 0.385362 0.327243 O\n0.941881 0.770175 0.827243 O\n0.942932 0.328294 0.770175 O\n0.441881 0.327243 0.270175 O\n0.942932 0.614638 0.672757 O\n0.058119 0.229825 0.172757 O\n0.057068 0.671706 0.229825 O\n0.558119 0.672757 0.729825 O\n0.368791 0.695783 0.172232 O\n0.476450 0.303442 0.672232 O\n0.868791 0.672232 0.195783 O\n0.523550 0.826992 0.695783 O\n0.631209 0.304217 0.827768 O\n0.523550 0.696558 0.327768 O\n0.131209 0.327768 0.804217 O\n0.476450 0.173008 0.304217 O\n0.023550 0.195783 0.326992 O\n0.131209 0.803442 0.826992 O\n0.976450 0.172232 0.803442 O\n0.631209 0.326992 0.303442 O\n0.976450 0.804217 0.673008 O\n0.868791 0.196558 0.173008 O\n0.023550 0.827768 0.196558 O\n0.368791 0.673008 0.696558 O\n",
"nsites": 216,
"nelements": 4,
"elements": [
"Sr",
"Al",
"W",
"O"
],
"chemical_system": "Al-O-Sr-W",
"density": 3.649482289351125,
"density_atomic": 0.06231863296283307,
"volume": 3466.0580588926387,
"volume_molar": 9.663467367122147,
"formula_full": "Sr32 Al48 W8 O128",
"formula_reduced": "Sr4Al6WO16",
"formula_anonymous": "AB4C6D16",
"energy": -1685.55706301,
"energy_per_atom": -7.803504921342593,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1562.11706301,
"band_gap": 3.6824,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.410000Z",
"spacegroup": 142
},
{
"id": "mp-1199429",
"created_at": "2022-09-04T14:41:06.912984Z",
"structure_string": "Ca36 Co18 Si36 O126\n1.0\n0.000000 0.000000 5.081583\n23.757563 0.000000 0.000000\n0.000000 23.708002 0.000000\nCa Co Si O\n36 18 36 126\ndirect\n0.499267 0.392413 0.553233 Ca\n0.499267 0.607587 0.446767 Ca\n0.500733 0.892413 0.946767 Ca\n0.500733 0.107587 0.053233 Ca\n0.511940 0.385198 0.892466 Ca\n0.511940 0.614802 0.107534 Ca\n0.488060 0.885198 0.607534 Ca\n0.488060 0.114802 0.392466 Ca\n0.499476 0.444799 0.725573 Ca\n0.499476 0.555201 0.274427 Ca\n0.500524 0.944799 0.774427 Ca\n0.500524 0.055201 0.225573 Ca\n0.486630 0.225155 0.610968 Ca\n0.486630 0.774845 0.389032 Ca\n0.513370 0.725155 0.889032 Ca\n0.513370 0.274845 0.110968 Ca\n0.525502 0.231845 0.950324 Ca\n0.525502 0.768155 0.049676 Ca\n0.474498 0.731845 0.549676 Ca\n0.474498 0.268155 0.450324 Ca\n0.476670 0.284569 0.764822 Ca\n0.476670 0.715431 0.235178 Ca\n0.523330 0.784569 0.735178 Ca\n0.523330 0.215431 0.264822 Ca\n0.478028 0.058956 0.552595 Ca\n0.478028 0.941044 0.447405 Ca\n0.521972 0.558956 0.947405 Ca\n0.521972 0.441044 0.052595 Ca\n0.484927 0.049162 0.898416 Ca\n0.484927 0.950838 0.101584 Ca\n0.515073 0.549162 0.601584 Ca\n0.515073 0.450838 0.398416 Ca\n0.506249 0.097752 0.712202 Ca\n0.506249 0.902248 0.287798 Ca\n0.493751 0.597752 0.787798 Ca\n0.493751 0.402248 0.212202 Ca\n0.005375 0.500000 0.500000 Co\n0.994625 -0.000000 -0.000000 Co\n0.992626 0.493440 0.836322 Co\n0.992626 0.506560 0.163678 Co\n0.007374 0.993440 0.663678 Co\n0.007374 0.006560 0.336322 Co\n0.989320 0.336670 0.661263 Co\n0.989320 0.663330 0.338737 Co\n0.010680 0.836670 0.838737 Co\n0.010680 0.163330 0.161263 Co\n0.989212 0.166331 0.502140 Co\n0.989212 0.833669 0.497860 Co\n0.010788 0.666331 0.997860 Co\n0.010788 0.333669 0.002140 Co\n0.994694 0.165207 0.830292 Co\n0.994694 0.834793 0.169708 Co\n0.005306 0.665207 0.669708 Co\n0.005306 0.334793 0.330292 Co\n0.070114 0.458057 0.620726 Si\n0.070114 0.541943 0.379274 Si\n0.929886 0.958057 0.879274 Si\n0.929886 0.041943 0.120726 Si\n0.083550 0.450877 0.955905 Si\n0.083550 0.549122 0.044095 Si\n0.916450 0.950878 0.544095 Si\n0.916450 0.049122 0.455905 Si\n0.930950 0.373982 0.785431 Si\n0.930950 0.626018 0.214569 Si\n0.069050 0.873982 0.714569 Si\n0.069050 0.126018 0.285431 Si\n0.925450 0.287930 0.541226 Si\n0.925450 0.712070 0.458774 Si\n0.074550 0.787930 0.958774 Si\n0.074550 0.212070 0.041226 Si\n0.956076 0.285283 0.881983 Si\n0.956076 0.714717 0.118017 Si\n0.043924 0.785283 0.618017 Si\n0.043924 0.214717 0.381983 Si\n0.038964 0.216906 0.709957 Si\n0.038964 0.783094 0.290043 Si\n0.961036 0.716906 0.790043 Si\n0.961036 0.283094 0.209957 Si\n0.053127 0.118657 0.622724 Si\n0.053127 0.881343 0.377276 Si\n0.946873 0.618657 0.877276 Si\n0.946873 0.381343 0.122724 Si\n0.050386 0.117382 0.951525 Si\n0.050386 0.882618 0.048475 Si\n0.949614 0.617382 0.548475 Si\n0.949614 0.382618 0.451525 Si\n0.941379 0.044422 0.779651 Si\n0.941379 0.955578 0.220349 Si\n0.058621 0.544422 0.720349 Si\n0.058621 0.455578 0.279651 Si\n0.181732 0.508364 0.664930 O\n0.181732 0.491636 0.335070 O\n0.818268 0.008364 0.835070 O\n0.818268 0.991636 0.164930 O\n0.824602 0.326167 0.485433 O\n0.824602 0.673833 0.514567 O\n0.175398 0.826167 0.014567 O\n0.175398 0.173833 0.985433 O\n0.827992 0.320377 0.826375 O\n0.827992 0.679623 0.173625 O\n0.172008 0.820377 0.673625 O\n0.172008 0.179623 0.326375 O\n0.160733 0.160211 0.675474 O\n0.160733 0.839789 0.324526 O\n0.839267 0.660211 0.824526 O\n0.839267 0.339789 0.175474 O\n0.795557 -0.000000 0.500000 O\n0.204443 0.500000 -0.000000 O\n0.752724 0.457903 0.617665 O\n0.752724 0.542097 0.382335 O\n0.247276 0.957903 0.882335 O\n0.247276 0.042097 0.117665 O\n0.765865 0.449304 0.958053 O\n0.765865 0.550696 0.041947 O\n0.234135 0.949304 0.541947 O\n0.234135 0.050696 0.458053 O\n0.247809 0.375374 0.780880 O\n0.247809 0.624626 0.219120 O\n0.752191 0.875374 0.719120 O\n0.752191 0.124627 0.280880 O\n0.242956 0.284163 0.543173 O\n0.242956 0.715837 0.456827 O\n0.757044 0.784163 0.956827 O\n0.757044 0.215837 0.043173 O\n0.272189 0.291627 0.885554 O\n0.272189 0.708373 0.114446 O\n0.727811 0.791627 0.614446 O\n0.727811 0.208373 0.385554 O\n0.723180 0.221295 0.703125 O\n0.723180 0.778705 0.296875 O\n0.276820 0.721295 0.796875 O\n0.276820 0.278705 0.203125 O\n0.735842 0.115099 0.621051 O\n0.735842 0.884901 0.378949 O\n0.264158 0.615099 0.878949 O\n0.264158 0.384901 0.121051 O\n0.734323 0.113803 0.958540 O\n0.734323 0.886197 0.041460 O\n0.265677 0.613803 0.541460 O\n0.265677 0.386197 0.458540 O\n0.256743 0.037761 0.774568 O\n0.256743 0.962239 0.225432 O\n0.743257 0.537761 0.725432 O\n0.743257 0.462239 0.274568 O\n0.229394 0.475533 0.562733 O\n0.229394 0.524467 0.437267 O\n0.770606 0.975533 0.937267 O\n0.770606 0.024467 0.062733 O\n0.219608 0.400635 0.642266 O\n0.219608 0.599365 0.357734 O\n0.780392 0.900635 0.857734 O\n0.780392 0.099365 0.142266 O\n0.226520 0.466456 0.896129 O\n0.226520 0.533544 0.103871 O\n0.773480 0.966456 0.603871 O\n0.773480 0.033544 0.396129 O\n0.243750 0.395147 0.979090 O\n0.243750 0.604853 0.020910 O\n0.756250 0.895147 0.520910 O\n0.756250 0.104853 0.479090 O\n0.772095 0.361061 0.726167 O\n0.772095 0.638939 0.273833 O\n0.227905 0.861061 0.773833 O\n0.227905 0.138939 0.226167 O\n0.777888 0.428555 0.812888 O\n0.777888 0.571445 0.187112 O\n0.222112 0.928555 0.687112 O\n0.222112 0.071445 0.312888 O\n0.773506 0.317302 0.594892 O\n0.773506 0.682698 0.405108 O\n0.226494 0.817302 0.905108 O\n0.226494 0.182698 0.094892 O\n0.767181 0.228495 0.530020 O\n0.767181 0.771505 0.469980 O\n0.232819 0.728495 0.969980 O\n0.232819 0.271505 0.030020 O\n0.795957 0.314427 0.935763 O\n0.795957 0.685573 0.064237 O\n0.204043 0.814427 0.564237 O\n0.204043 0.185573 0.435763 O\n0.828944 0.222344 0.878378 O\n0.828944 0.777656 0.121622 O\n0.171056 0.722344 0.621622 O\n0.171056 0.277656 0.378378 O\n0.163029 0.213306 0.773276 O\n0.163029 0.786694 0.226724 O\n0.836971 0.713306 0.726724 O\n0.836971 0.286694 0.273276 O\n0.202502 0.269569 0.680144 O\n0.202502 0.730431 0.319856 O\n0.797498 0.769569 0.819856 O\n0.797498 0.230431 0.180144 O\n0.206982 0.144136 0.567210 O\n0.206982 0.855864 0.432790 O\n0.793018 0.644136 0.932790 O\n0.793018 0.355864 0.067210 O\n0.209570 0.059285 0.636121 O\n0.209570 0.940715 0.363879 O\n0.790430 0.559285 0.863879 O\n0.790430 0.440715 0.136121 O\n0.171025 0.119164 0.887791 O\n0.171025 0.880836 0.112209 O\n0.828975 0.619164 0.612209 O\n0.828975 0.380836 0.387791 O\n0.216067 0.065257 0.981869 O\n0.216067 0.934743 0.018131 O\n0.783933 0.565257 0.518131 O\n0.783933 0.434743 0.481869 O\n0.776608 0.015491 0.726714 O\n0.776608 0.984509 0.273286 O\n0.223392 0.515491 0.773286 O\n0.223392 0.484509 0.226714 O\n0.816743 0.107627 0.784403 O\n0.816743 0.892373 0.215597 O\n0.183257 0.607627 0.715597 O\n0.183257 0.392373 0.284403 O\n",
"nsites": 216,
"nelements": 4,
"elements": [
"Ca",
"Co",
"Si",
"O"
],
"chemical_system": "Ca-Co-O-Si",
"density": 3.2086777266514117,
"density_atomic": 0.07546713845586353,
"volume": 2862.1729194929817,
"volume_molar": 7.979818611410594,
"formula_full": "Ca36 Co18 Si36 O126",
"formula_reduced": "Ca2CoSi2O7",
"formula_anonymous": "AB2C2D7",
"energy": -1679.98678285,
"energy_per_atom": -7.777716587268519,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1563.94078285,
"band_gap": 3.096,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 54.0001085,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.369000Z",
"spacegroup": 18
},
{
"id": "mp-1197459",
"created_at": "2022-09-04T14:41:47.206279Z",
"structure_string": "Ca24 Mg24 B48 O120\n1.0\n0.000000 0.000000 -5.532483\n0.000000 -11.198328 0.000000\n-36.534793 0.000000 0.000000\nCa Mg B O\n24 24 48 120\ndirect\n0.614975 0.126996 0.470368 Ca\n0.385025 0.373004 0.970368 Ca\n0.885025 0.626996 0.529632 Ca\n0.114975 0.873004 0.029632 Ca\n0.385025 0.873004 0.529632 Ca\n0.614975 0.626996 0.029632 Ca\n0.114975 0.373004 0.470368 Ca\n0.885025 0.126996 0.970368 Ca\n0.185331 0.881860 0.364077 Ca\n0.814669 0.618140 0.864077 Ca\n0.314669 0.381860 0.635923 Ca\n0.685331 0.118140 0.135923 Ca\n0.814669 0.118140 0.635923 Ca\n0.185331 0.381860 0.135923 Ca\n0.685331 0.618140 0.364077 Ca\n0.314669 0.881860 0.864077 Ca\n0.371871 0.119379 0.302493 Ca\n0.628129 0.380621 0.802493 Ca\n0.128129 0.619379 0.697507 Ca\n0.871871 0.880621 0.197507 Ca\n0.628129 0.880621 0.697507 Ca\n0.371871 0.619379 0.197507 Ca\n0.871871 0.380621 0.302493 Ca\n0.128129 0.119379 0.802493 Ca\n0.639417 0.871865 0.420799 Mg\n0.360583 0.628135 0.920799 Mg\n0.860583 0.371865 0.579201 Mg\n0.139417 0.128135 0.079201 Mg\n0.360583 0.128135 0.579201 Mg\n0.639417 0.371865 0.079201 Mg\n0.139417 0.628135 0.420799 Mg\n0.860583 0.871865 0.920799 Mg\n0.135253 0.128217 0.412094 Mg\n0.864747 0.371783 0.912094 Mg\n0.364747 0.628217 0.587906 Mg\n0.635253 0.871783 0.087906 Mg\n0.864747 0.871783 0.587906 Mg\n0.135253 0.628217 0.087906 Mg\n0.635253 0.371783 0.412094 Mg\n0.364747 0.128217 0.912094 Mg\n0.406673 0.869101 0.254358 Mg\n0.593327 0.630899 0.754358 Mg\n0.093327 0.369101 0.745642 Mg\n0.906673 0.130899 0.245642 Mg\n0.593327 0.130899 0.745642 Mg\n0.406673 0.369101 0.245642 Mg\n0.906673 0.630899 0.254358 Mg\n0.093327 0.869101 0.754358 Mg\n0.122561 0.875677 0.441759 B\n0.877439 0.624323 0.941759 B\n0.377439 0.375677 0.558241 B\n0.622561 0.124323 0.058241 B\n0.877439 0.124323 0.558241 B\n0.122561 0.375677 0.058241 B\n0.622561 0.624323 0.441759 B\n0.377439 0.875677 0.941759 B\n0.641984 0.115767 0.391542 B\n0.358016 0.384233 0.891542 B\n0.858016 0.615767 0.608458 B\n0.141984 0.884233 0.108458 B\n0.358016 0.884233 0.608458 B\n0.641984 0.615767 0.108458 B\n0.141984 0.384233 0.391542 B\n0.858016 0.115767 0.891542 B\n0.905938 0.883461 0.276285 B\n0.094062 0.616539 0.776285 B\n0.594062 0.383461 0.723715 B\n0.405938 0.116539 0.223715 B\n0.094062 0.116539 0.723715 B\n0.905938 0.383461 0.223715 B\n0.405938 0.616539 0.276285 B\n0.594062 0.883461 0.776285 B\n0.848482 0.880407 0.496226 B\n0.151518 0.619593 0.996226 B\n0.651518 0.380407 0.503774 B\n0.348482 0.119593 0.003774 B\n0.151518 0.119593 0.503774 B\n0.848482 0.380407 0.003774 B\n0.348482 0.619593 0.496226 B\n0.651518 0.880407 0.996226 B\n0.904140 0.123157 0.336581 B\n0.095860 0.376843 0.836581 B\n0.595860 0.623157 0.663419 B\n0.404140 0.876843 0.163419 B\n0.095860 0.876843 0.663419 B\n0.904140 0.623157 0.163419 B\n0.404140 0.376843 0.336581 B\n0.595860 0.123157 0.836581 B\n0.642872 0.877056 0.330400 B\n0.357128 0.622944 0.830400 B\n0.857128 0.377056 0.669600 B\n0.142872 0.122944 0.169600 B\n0.357128 0.122944 0.669600 B\n0.642872 0.377056 0.169600 B\n0.142872 0.622944 0.330400 B\n0.857128 0.877056 0.830400 B\n0.293635 0.801838 0.426990 O\n0.706365 0.698162 0.926990 O\n0.206365 0.301838 0.573010 O\n0.793635 0.198162 0.073010 O\n0.706365 0.198162 0.573010 O\n0.293635 0.301838 0.073010 O\n0.793635 0.698162 0.426990 O\n0.206365 0.801838 0.926990 O\n0.781620 0.195410 0.410726 O\n0.218380 0.304590 0.910726 O\n0.718380 0.695410 0.589274 O\n0.281620 0.804590 0.089274 O\n0.218380 0.804590 0.589274 O\n0.781620 0.695410 0.089274 O\n0.281620 0.304590 0.410726 O\n0.718380 0.195410 0.910726 O\n0.762105 0.804063 0.257706 O\n0.237895 0.695937 0.757706 O\n0.737895 0.304063 0.742294 O\n0.262105 0.195937 0.242294 O\n0.237895 0.195937 0.742294 O\n0.762105 0.304063 0.242294 O\n0.262105 0.695937 0.257706 O\n0.737895 0.804063 0.757706 O\n0.988111 0.950138 0.419855 O\n0.011889 0.549862 0.919855 O\n0.511889 0.450138 0.580145 O\n0.488111 0.049862 0.080145 O\n0.011889 0.049862 0.580145 O\n0.988111 0.450138 0.080145 O\n0.488111 0.549862 0.419855 O\n0.511889 0.950138 0.919855 O\n0.476983 0.044166 0.409183 O\n0.523017 0.455834 0.909183 O\n0.023017 0.544166 0.590817 O\n0.976983 0.955834 0.090817 O\n0.523017 0.955834 0.590817 O\n0.476983 0.544166 0.090817 O\n0.976983 0.455834 0.409183 O\n0.023017 0.044166 0.909183 O\n0.068068 0.954818 0.258013 O\n0.931932 0.545182 0.758013 O\n0.431932 0.454818 0.741987 O\n0.568068 0.045182 0.241987 O\n0.931932 0.045182 0.741987 O\n0.068068 0.454818 0.241987 O\n0.568068 0.545182 0.258013 O\n0.431932 0.954818 0.758013 O\n0.083756 0.872504 0.480301 O\n0.916244 0.627496 0.980301 O\n0.416244 0.372504 0.519699 O\n0.583756 0.127496 0.019699 O\n0.916244 0.127496 0.519699 O\n0.083756 0.372504 0.019699 O\n0.583756 0.627496 0.480301 O\n0.416244 0.872504 0.980301 O\n0.671724 0.107542 0.353236 O\n0.328276 0.392458 0.853236 O\n0.828276 0.607542 0.646764 O\n0.171724 0.892458 0.146764 O\n0.328276 0.892458 0.646764 O\n0.671724 0.607542 0.146764 O\n0.171724 0.392458 0.353236 O\n0.828276 0.107542 0.853236 O\n0.878863 0.890897 0.314753 O\n0.121137 0.609103 0.814753 O\n0.621137 0.390897 0.685247 O\n0.378863 0.109103 0.185247 O\n0.121137 0.109103 0.685247 O\n0.878863 0.390897 0.185247 O\n0.378863 0.609103 0.314753 O\n0.621137 0.890897 0.814753 O\n0.652572 0.917554 0.476798 O\n0.347428 0.582446 0.976798 O\n0.847428 0.417554 0.523202 O\n0.152572 0.082446 0.023202 O\n0.347428 0.082446 0.523202 O\n0.652572 0.417554 0.023202 O\n0.152572 0.582446 0.476798 O\n0.847428 0.917554 0.976798 O\n0.110182 0.095783 0.355296 O\n0.889818 0.404217 0.855296 O\n0.389818 0.595783 0.644704 O\n0.610182 0.904217 0.144704 O\n0.889818 0.904217 0.644704 O\n0.110182 0.595783 0.144704 O\n0.610182 0.404217 0.355296 O\n0.389818 0.095783 0.855296 O\n0.442166 0.909162 0.310853 O\n0.557834 0.590838 0.810853 O\n0.057834 0.409162 0.689147 O\n0.942166 0.090838 0.189147 O\n0.557834 0.090838 0.689147 O\n0.442166 0.409162 0.189147 O\n0.942166 0.590838 0.310853 O\n0.057834 0.909162 0.810853 O\n0.168843 0.158472 0.468371 O\n0.831157 0.341528 0.968371 O\n0.331157 0.658472 0.531629 O\n0.668843 0.841528 0.031629 O\n0.831157 0.841528 0.531629 O\n0.168843 0.658472 0.031629 O\n0.668843 0.341528 0.468371 O\n0.331157 0.158472 0.968371 O\n0.629843 0.830784 0.364894 O\n0.370157 0.669216 0.864894 O\n0.870157 0.330784 0.635106 O\n0.129843 0.169216 0.135106 O\n0.370157 0.169216 0.635106 O\n0.629843 0.330784 0.135106 O\n0.129843 0.669216 0.364894 O\n0.870157 0.830784 0.864894 O\n0.904214 0.166946 0.301710 O\n0.095786 0.333054 0.801710 O\n0.595786 0.666946 0.698290 O\n0.404214 0.833054 0.198290 O\n0.095786 0.833054 0.698290 O\n0.904214 0.666946 0.198290 O\n0.404214 0.333054 0.301710 O\n0.595786 0.166946 0.801710 O\n",
"nsites": 216,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"B",
"O"
],
"chemical_system": "B-Ca-Mg-O",
"density": 2.922763913584442,
"density_atomic": 0.09542756190734424,
"volume": 2263.4969990087984,
"volume_molar": 6.31069330456878,
"formula_full": "Ca24 Mg24 B48 O120",
"formula_reduced": "CaMgB2O5",
"formula_anonymous": "ABC2D5",
"energy": -1676.64813193,
"energy_per_atom": -7.762259870046297,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1594.20813193,
"band_gap": 5.3634,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.2e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.572000Z",
"spacegroup": 61
}
]
}