{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_theoretical&page=12146","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_theoretical&page=12144","results":[{"id":"mp-1197361","created_at":"2022-09-04T14:42:52.025567Z","structure_string":"Rb12 Pu4 H16 O28\n1.0\n6.620874 0.000000 -0.133562\n0.000000 11.527300 0.000000\n0.062547 0.000000 12.096368\nRb Pu H O\n12 4 16 28\ndirect\n0.793941 0.121346 0.553764 Rb\n0.293941 0.378654 0.053764 Rb\n0.206059 0.878654 0.446236 Rb\n0.706059 0.621346 0.946236 Rb\n0.768481 0.278862 0.256312 Rb\n0.268481 0.221138 0.756312 Rb\n0.231519 0.721138 0.743688 Rb\n0.731519 0.778862 0.243688 Rb\n0.828750 0.963217 0.862776 Rb\n0.328750 0.536783 0.362776 Rb\n0.171250 0.036783 0.137224 Rb\n0.671250 0.463217 0.637224 Rb\n0.781226 0.293117 0.908809 Pu\n0.281226 0.206883 0.408809 Pu\n0.218774 0.706883 0.091191 Pu\n0.718774 0.793117 0.591191 Pu\n0.063459 0.477815 0.868489 H\n0.563459 0.022185 0.368489 H\n0.936541 0.522185 0.131511 H\n0.436541 0.977815 0.631511 H\n0.469949 0.118112 0.949164 H\n0.969949 0.381888 0.449164 H\n0.530051 0.881888 0.050836 H\n0.030051 0.618112 0.550836 H\n0.125147 0.459507 0.707481 H\n0.625147 0.040493 0.207481 H\n0.874853 0.540493 0.292519 H\n0.374853 0.959507 0.792519 H\n0.151768 0.423632 0.581346 H\n0.651768 0.076368 0.081346 H\n0.848232 0.576368 0.418654 H\n0.348232 0.923632 0.918654 H\n0.759373 0.202903 0.776392 O\n0.259373 0.297097 0.276392 O\n0.240627 0.797097 0.223608 O\n0.740627 0.702903 0.723608 O\n0.557775 0.384710 0.860262 O\n0.057775 0.115290 0.360262 O\n0.442225 0.615290 0.139738 O\n0.942225 0.884710 0.639738 O\n0.804255 0.386707 0.039595 O\n0.304255 0.113293 0.539595 O\n0.195745 0.613293 0.960405 O\n0.695745 0.886707 0.460405 O\n0.003059 0.201190 0.957187 O\n0.503059 0.298810 0.457187 O\n0.996941 0.798810 0.042813 O\n0.496941 0.701190 0.542813 O\n0.003270 0.420235 0.817878 O\n0.503270 0.079765 0.317878 O\n0.996730 0.579765 0.182122 O\n0.496730 0.920235 0.682122 O\n0.551181 0.168744 0.998058 O\n0.051181 0.331256 0.498058 O\n0.448819 0.831256 0.001942 O\n0.948819 0.668744 0.501942 O\n0.198239 0.484212 0.638011 O\n0.698239 0.015788 0.138011 O\n0.801761 0.515788 0.361989 O\n0.301761 0.984212 0.861989 O\n","nsites":60,"nelements":4,"elements":["Rb","Pu","H","O"],"chemical_system":"H-O-Pu-Rb","density":4.4345578415999904,"density_atomic":0.0649842397753005,"volume":923.3007911989926,"volume_molar":9.267078880699502,"formula_full":"Rb12 Pu4 H16 O28","formula_reduced":"Rb3PuH4O7","formula_anonymous":"AB3C4D7","energy":-384.38439357,"energy_per_atom":-6.4064065595,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-365.14839357,"band_gap":1.2382,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":3.9997825,"is_theoretical":false,"updated_at":"2021-11-28T01:35:52.388000Z","spacegroup":14},{"id":"mp-1198333","created_at":"2022-09-04T14:42:53.525295Z","structure_string":"Na20 Cu8 H56 S16 O76\n1.0\n9.632912 0.000000 0.000000\n0.000000 13.923531 0.000000\n0.000000 4.514563 14.865305\nNa Cu H S O\n20 8 56 16 76\ndirect\n0.277963 0.255430 0.480372 Na\n0.777963 0.244570 0.519628 Na\n0.722037 0.744570 0.519628 Na\n0.222037 0.755430 0.480372 Na\n0.041449 0.174683 0.342950 Na\n0.541449 0.325317 0.657050 Na\n0.958551 0.825317 0.657050 Na\n0.458551 0.674683 0.342950 Na\n0.754139 0.083377 0.245688 Na\n0.254139 0.416623 0.754312 Na\n0.245861 0.916623 0.754312 Na\n0.745861 0.583377 0.245688 Na\n0.038310 0.428661 0.347265 Na\n0.538310 0.071339 0.652735 Na\n0.961690 0.571339 0.652735 Na\n0.461690 0.928661 0.347265 Na\n0.542154 0.117116 0.006805 Na\n0.042154 0.382884 0.993195 Na\n0.457846 0.882884 0.993195 Na\n0.957846 0.617116 0.006805 Na\n0.559246 0.306684 0.330232 Cu\n0.059246 0.193316 0.669768 Cu\n0.440754 0.693316 0.669768 Cu\n0.940754 0.806684 0.330232 Cu\n0.250694 0.009227 0.468688 Cu\n0.750694 0.490773 0.531312 Cu\n0.749306 0.990773 0.531312 Cu\n0.249306 0.509227 0.468688 Cu\n0.221591 0.020082 0.255543 H\n0.721591 0.479918 0.744457 H\n0.778409 0.979918 0.744457 H\n0.278409 0.520082 0.255543 H\n0.299976 0.119523 0.261099 H\n0.799977 0.380477 0.738901 H\n0.700024 0.880477 0.738901 H\n0.200024 0.619523 0.261099 H\n0.526968 0.946802 0.159530 H\n0.026968 0.553198 0.840470 H\n0.473032 0.053198 0.840470 H\n0.973032 0.446802 0.159530 H\n0.364532 0.954868 0.140878 H\n0.864532 0.545132 0.859122 H\n0.635468 0.045132 0.859122 H\n0.135468 0.454868 0.140878 H\n0.703151 0.296813 0.966300 H\n0.203151 0.203187 0.033700 H\n0.296849 0.703187 0.033700 H\n0.796849 0.796813 0.966300 H\n0.710261 0.263411 0.877477 H\n0.210261 0.236589 0.122523 H\n0.289739 0.736589 0.122523 H\n0.789739 0.763411 0.877477 H\n0.499505 0.203057 0.161128 H\n0.999505 0.296943 0.838872 H\n0.500495 0.796943 0.838872 H\n0.000495 0.703057 0.161128 H\n0.638784 0.240550 0.110954 H\n0.138784 0.259450 0.889046 H\n0.361216 0.759450 0.889046 H\n0.861216 0.740550 0.110954 H\n0.846423 0.054921 0.053024 H\n0.346423 0.445079 0.946976 H\n0.153577 0.945079 0.946976 H\n0.653577 0.554921 0.053024 H\n0.818092 0.059677 0.949983 H\n0.318092 0.440323 0.050017 H\n0.181908 0.940323 0.050017 H\n0.681908 0.559677 0.949983 H\n0.265440 0.088713 0.959632 H\n0.765440 0.411287 0.040368 H\n0.734560 0.911287 0.040368 H\n0.234560 0.588713 0.959632 H\n0.318521 0.187353 0.884741 H\n0.818521 0.312647 0.115259 H\n0.681479 0.812647 0.115259 H\n0.181479 0.687353 0.884741 H\n0.008926 0.017185 0.159400 H\n0.508926 0.482815 0.840600 H\n0.991074 0.982815 0.840600 H\n0.491074 0.517185 0.159400 H\n0.011581 0.133204 0.116899 H\n0.511581 0.366796 0.883101 H\n0.988419 0.866796 0.883101 H\n0.488419 0.633204 0.116899 H\n0.538971 0.417948 0.414177 S\n0.038971 0.082052 0.585823 S\n0.461029 0.582052 0.585823 S\n0.961029 0.917948 0.414177 S\n0.540790 0.139606 0.413564 S\n0.040790 0.360394 0.586436 S\n0.459210 0.860394 0.586436 S\n0.959210 0.639606 0.413564 S\n0.348283 0.324272 0.252944 S\n0.848283 0.175728 0.747056 S\n0.651717 0.675728 0.747056 S\n0.151717 0.824272 0.252944 S\n0.789736 0.321101 0.287421 S\n0.289736 0.178899 0.712579 S\n0.210264 0.678899 0.712579 S\n0.710264 0.821101 0.287421 S\n0.575806 0.523118 0.362591 O\n0.075806 0.976882 0.637409 O\n0.424194 0.476882 0.637409 O\n0.924194 0.023118 0.362591 O\n0.389120 0.413104 0.446485 O\n0.889120 0.086896 0.553515 O\n0.610880 0.586896 0.553515 O\n0.110880 0.913104 0.446485 O\n0.629548 0.387636 0.500593 O\n0.129548 0.112364 0.499407 O\n0.370452 0.612364 0.499407 O\n0.870452 0.887636 0.500593 O\n0.627655 0.114531 0.501434 O\n0.127655 0.385469 0.498566 O\n0.372345 0.885469 0.498566 O\n0.872345 0.614531 0.501434 O\n0.389750 0.120903 0.443381 O\n0.889750 0.379097 0.556619 O\n0.610250 0.879097 0.556619 O\n0.110250 0.620903 0.443381 O\n0.584121 0.068776 0.362623 O\n0.084121 0.431224 0.637377 O\n0.415879 0.931224 0.637377 O\n0.915879 0.568776 0.362623 O\n0.341191 0.247221 0.199341 O\n0.841191 0.252779 0.800659 O\n0.658809 0.752779 0.800659 O\n0.158809 0.747221 0.199341 O\n0.332457 0.428836 0.184738 O\n0.832457 0.071164 0.815262 O\n0.667543 0.571164 0.815262 O\n0.167543 0.928836 0.184738 O\n0.221573 0.307217 0.313626 O\n0.721573 0.192783 0.686374 O\n0.778427 0.692783 0.686374 O\n0.278427 0.807217 0.313626 O\n0.834713 0.253172 0.231038 O\n0.334713 0.246828 0.768962 O\n0.165287 0.746828 0.768962 O\n0.665287 0.753172 0.231038 O\n0.836403 0.427266 0.237554 O\n0.336403 0.072734 0.762446 O\n0.163597 0.572734 0.762446 O\n0.663597 0.927266 0.237554 O\n0.875634 0.288788 0.373391 O\n0.375634 0.211212 0.626609 O\n0.124366 0.711212 0.626609 O\n0.624366 0.788788 0.373391 O\n0.269442 0.051440 0.296489 O\n0.769442 0.448560 0.703511 O\n0.730558 0.948560 0.703511 O\n0.230558 0.551440 0.296489 O\n0.455736 0.965932 0.111143 O\n0.955736 0.534068 0.888857 O\n0.544264 0.034068 0.888857 O\n0.044264 0.465932 0.111143 O\n0.644367 0.276175 0.922233 O\n0.144367 0.223825 0.077767 O\n0.355633 0.723825 0.077767 O\n0.855633 0.776175 0.922233 O\n0.582196 0.180098 0.134266 O\n0.082196 0.319902 0.865734 O\n0.417804 0.819902 0.865734 O\n0.917804 0.680098 0.134266 O\n0.777904 0.038709 0.010773 O\n0.277904 0.461291 0.989227 O\n0.222096 0.961291 0.989227 O\n0.722096 0.538709 0.010773 O\n0.295522 0.159964 0.950052 O\n0.795522 0.340036 0.049948 O\n0.704478 0.840036 0.049948 O\n0.204478 0.659963 0.950052 O\n0.946215 0.075399 0.137703 O\n0.446215 0.424601 0.862297 O\n0.053785 0.924601 0.862297 O\n0.553785 0.575399 0.137703 O\n","nsites":176,"nelements":5,"elements":["Na","Cu","H","S","O"],"chemical_system":"Cu-H-Na-O-S","density":2.2933457228575347,"density_atomic":0.0882738085576517,"volume":1993.796380554423,"volume_molar":6.822115028680262,"formula_full":"Na20 Cu8 H56 S16 O76","formula_reduced":"Na5Cu2H14S4O19","formula_anonymous":"A2B4C5D14E19","energy":-962.78766119,"energy_per_atom":-5.470384438579545,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-910.57566119,"band_gap":0.0929999999999999,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0163629,"is_theoretical":false,"updated_at":"2021-11-28T01:35:55.538000Z","spacegroup":14},{"id":"mp-1199624","created_at":"2022-09-04T14:42:52.580682Z","structure_string":"Ba16 Na8 Nb40 O120\n1.0\n-0.000000 0.000000 -8.198163\n0.000000 -17.890523 0.000000\n-17.829529 0.000000 4.099082\nBa Na Nb O\n16 8 40 120\ndirect\n0.624651 0.076382 0.755951 Ba\n0.868699 0.923618 0.244049 Ba\n0.624651 0.423618 0.755951 Ba\n0.868699 0.576382 0.244049 Ba\n0.118934 0.081863 0.738684 Ba\n0.380250 0.918137 0.261316 Ba\n0.118934 0.418137 0.738684 Ba\n0.380250 0.581863 0.261316 Ba\n0.791416 0.250000 0.078360 Ba\n0.713056 0.750000 0.921640 Ba\n0.286122 0.250000 0.078042 Ba\n0.208079 0.750000 0.921958 Ba\n0.038893 0.750000 0.576315 Ba\n0.462579 0.250000 0.423685 Ba\n0.538602 0.750000 0.580189 Ba\n0.958413 0.250000 0.419811 Ba\n0.746987 0.000000 1.000000 Na\n0.746987 0.500000 1.000000 Na\n0.241118 0.000000 1.000000 Na\n0.241118 0.500000 1.000000 Na\n0.997261 0.499074 0.499626 Na\n0.497635 0.500926 0.500374 Na\n0.997261 0.000926 0.499626 Na\n0.497635 0.999074 0.500374 Na\n0.865333 0.250000 0.751574 Nb\n0.113759 0.750000 0.248426 Nb\n0.366429 0.250000 0.748940 Nb\n0.617489 0.750000 0.251060 Nb\n0.867491 0.750000 0.749541 Nb\n0.117950 0.250000 0.250459 Nb\n0.367870 0.750000 0.750621 Nb\n0.617248 0.250000 0.249379 Nb\n0.960103 0.141100 0.930399 Nb\n0.029704 0.858900 0.069601 Nb\n0.960103 0.358900 0.930399 Nb\n0.029704 0.641100 0.069601 Nb\n0.460765 0.141638 0.933816 Nb\n0.526950 0.858362 0.066184 Nb\n0.460765 0.358362 0.933816 Nb\n0.526950 0.641638 0.066184 Nb\n0.209994 0.641527 0.434277 Nb\n0.775717 0.358473 0.565723 Nb\n0.209994 0.858473 0.434277 Nb\n0.775717 0.141527 0.565723 Nb\n0.709899 0.641656 0.431444 Nb\n0.278456 0.358344 0.568556 Nb\n0.709899 0.858344 0.431444 Nb\n0.278456 0.141656 0.568556 Nb\n0.065155 0.065726 0.141557 Nb\n0.923598 0.934274 0.858443 Nb\n0.065155 0.434274 0.141557 Nb\n0.923598 0.565726 0.858443 Nb\n0.562899 0.068789 0.140284 Nb\n0.422615 0.931211 0.859716 Nb\n0.562899 0.431211 0.140284 Nb\n0.422615 0.568789 0.859716 Nb\n0.316362 0.567239 0.640911 Nb\n0.675451 0.432761 0.359089 Nb\n0.316362 0.932761 0.640911 Nb\n0.675451 0.067239 0.359089 Nb\n0.814303 0.567700 0.643135 Nb\n0.171168 0.432300 0.356865 Nb\n0.814303 0.932300 0.643135 Nb\n0.171168 0.067700 0.356865 Nb\n0.957864 0.168803 0.824184 O\n0.133680 0.831197 0.175816 O\n0.957864 0.331197 0.824184 O\n0.133680 0.668803 0.175816 O\n0.407257 0.167528 0.824041 O\n0.583216 0.832472 0.175959 O\n0.407257 0.332472 0.824041 O\n0.583216 0.667528 0.175959 O\n0.157028 0.668736 0.325312 O\n0.831716 0.331264 0.674688 O\n0.157028 0.831264 0.325312 O\n0.831716 0.168736 0.674688 O\n0.707918 0.669509 0.325510 O\n0.382408 0.330491 0.674490 O\n0.707918 0.830491 0.325510 O\n0.382408 0.169509 0.674490 O\n0.987429 0.250000 0.965775 O\n0.021654 0.750000 0.034225 O\n0.512981 0.250000 0.963640 O\n0.549341 0.750000 0.036360 O\n0.256097 0.750000 0.466846 O\n0.789251 0.250000 0.533154 O\n0.738820 0.750000 0.467526 O\n0.271294 0.250000 0.532474 O\n0.908554 0.966638 0.750547 O\n0.158007 0.033362 0.249453 O\n0.908554 0.533362 0.750547 O\n0.158007 0.466638 0.249453 O\n0.372486 0.965329 0.750538 O\n0.621948 0.034671 0.249462 O\n0.372486 0.534671 0.750538 O\n0.621948 0.465329 0.249462 O\n0.993684 0.035510 0.895138 O\n0.098546 0.964490 0.104862 O\n0.993684 0.464490 0.895138 O\n0.098546 0.535510 0.104862 O\n0.448418 0.035487 0.894569 O\n0.553849 0.964513 0.105431 O\n0.448418 0.464513 0.894569 O\n0.553849 0.535487 0.105431 O\n0.207390 0.536205 0.394166 O\n0.813224 0.463795 0.605834 O\n0.207390 0.963795 0.394166 O\n0.813224 0.036205 0.605834 O\n0.732980 0.536145 0.393619 O\n0.339361 0.463855 0.606381 O\n0.732980 0.963855 0.393619 O\n0.339361 0.036145 0.606381 O\n0.972744 0.895640 0.965382 O\n0.007362 0.104360 0.034618 O\n0.972744 0.604360 0.965382 O\n0.007362 0.395640 0.034618 O\n0.535345 0.893803 0.964641 O\n0.570704 0.106197 0.035359 O\n0.535345 0.606197 0.964641 O\n0.570704 0.393803 0.035359 O\n0.224651 0.395729 0.464452 O\n0.760199 0.604271 0.535548 O\n0.224651 0.104271 0.464452 O\n0.760199 0.895729 0.535548 O\n0.782338 0.394623 0.464260 O\n0.318079 0.605377 0.535740 O\n0.782338 0.105377 0.464260 O\n0.318079 0.894623 0.535740 O\n0.920682 0.825129 0.832192 O\n0.088490 0.174871 0.167808 O\n0.920682 0.674871 0.832192 O\n0.088490 0.325129 0.167808 O\n0.451595 0.825091 0.830150 O\n0.621445 0.174909 0.169850 O\n0.451595 0.674909 0.830150 O\n0.621445 0.325091 0.169850 O\n0.199836 0.325125 0.331689 O\n0.868147 0.674875 0.668311 O\n0.199836 0.174875 0.331689 O\n0.868147 0.825125 0.668311 O\n0.674830 0.324377 0.332971 O\n0.341859 0.675623 0.667029 O\n0.674830 0.175623 0.332971 O\n0.341859 0.824377 0.667029 O\n0.729595 0.134834 0.917291 O\n0.812304 0.865166 0.082709 O\n0.729595 0.365166 0.917291 O\n0.812304 0.634834 0.082709 O\n0.479042 0.637935 0.419662 O\n0.059381 0.362065 0.580338 O\n0.479042 0.862065 0.419662 O\n0.059381 0.137935 0.580338 O\n0.246444 0.144399 0.951190 O\n0.295255 0.855601 0.048810 O\n0.246444 0.355601 0.951190 O\n0.295255 0.644399 0.048810 O\n0.994030 0.641616 0.450422 O\n0.543608 0.358384 0.549578 O\n0.994030 0.858384 0.450422 O\n0.543608 0.141616 0.549578 O\n0.696470 0.948011 0.852857 O\n0.843613 0.051989 0.147143 O\n0.696470 0.551989 0.852857 O\n0.843613 0.448011 0.147143 O\n0.942012 0.432852 0.347057 O\n0.594955 0.567148 0.652943 O\n0.942012 0.067148 0.347057 O\n0.594955 0.932852 0.652943 O\n0.204806 0.920280 0.870428 O\n0.334379 0.079720 0.129573 O\n0.204806 0.579720 0.870428 O\n0.334379 0.420280 0.129573 O\n0.455836 0.437928 0.370534 O\n0.085303 0.562072 0.629466 O\n0.455836 0.062072 0.370534 O\n0.085303 0.937928 0.629466 O\n0.650175 0.250000 0.766103 O\n0.884072 0.750000 0.233897 O\n0.135622 0.250000 0.734399 O\n0.401224 0.750000 0.265601 O\n0.898040 0.250000 0.260032 O\n0.638008 0.750000 0.739968 O\n0.387435 0.250000 0.240431 O\n0.147004 0.750000 0.759569 O\n","nsites":184,"nelements":4,"elements":["Ba","Na","Nb","O"],"chemical_system":"Ba-Na-Nb-O","density":5.090958805260729,"density_atomic":0.07036203098922109,"volume":2615.0467434373427,"volume_molar":8.558793251608307,"formula_full":"Ba16 Na8 Nb40 O120","formula_reduced":"Ba2NaNb5O15","formula_anonymous":"AB2C5D15","energy":-1613.80908377,"energy_per_atom":-8.770701542228261,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1531.36908377,"band_gap":2.4877,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:35:56.705000Z","spacegroup":40},{"id":"mp-541911","created_at":"2022-09-04T14:42:57.184469Z","structure_string":"Hf2 N2 Cl2\n1.0\n9.927436 -1.791166 0.000000\n9.927436 1.791166 0.000000\n9.604263 0.000000 3.085513\nHf N Cl\n2 2 2\ndirect\n0.877522 0.877522 0.877522 Hf\n0.122478 0.122478 0.122478 Hf\n0.803932 0.803932 0.803932 N\n0.196068 0.196068 0.196068 N\n0.605582 0.605582 0.605582 Cl\n0.394418 0.394418 0.394418 Cl\n","nsites":6,"nelements":3,"elements":["Hf","N","Cl"],"chemical_system":"Cl-Hf-N","density":6.899026436060236,"density_atomic":0.054679047595948056,"volume":109.7312455830819,"volume_molar":11.013616777857457,"formula_full":"Hf2 N2 Cl2","formula_reduced":"HfNCl","formula_anonymous":"ABC","energy":-53.44727133,"energy_per_atom":-8.907878555,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-51.49727132999999,"band_gap":2.2055,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":7.47e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:35:58.669000Z","spacegroup":166},{"id":"mp-27790","created_at":"2022-09-04T14:42:53.530262Z","structure_string":"Ba4 Ti20 O44\n1.0\n14.244505 0.000000 0.000000\n0.000000 7.624841 0.000000\n0.000000 6.501776 7.653885\nBa Ti O\n4 20 44\ndirect\n0.582192 0.035207 0.263932 Ba\n0.082192 0.964793 0.236068 Ba\n0.417808 0.964793 0.736068 Ba\n0.917808 0.035207 0.763932 Ba\n0.490102 0.477969 0.269535 Ti\n0.990102 0.522031 0.230465 Ti\n0.509898 0.522031 0.730465 Ti\n0.009898 0.477969 0.769535 Ti\n0.839539 0.704130 0.550975 Ti\n0.339539 0.295870 0.949025 Ti\n0.160461 0.295870 0.449025 Ti\n0.660461 0.704130 0.050975 Ti\n0.824901 0.490381 0.929767 Ti\n0.324901 0.509619 0.570233 Ti\n0.175099 0.509619 0.070233 Ti\n0.675099 0.490381 0.429767 Ti\n0.839671 0.976200 0.154653 Ti\n0.339671 0.023800 0.345347 Ti\n0.160329 0.023800 0.845347 Ti\n0.660329 0.976200 0.654653 Ti\n0.823580 0.238950 0.309723 Ti\n0.323580 0.761050 0.190277 Ti\n0.176420 0.761050 0.690277 Ti\n0.676420 0.238950 0.809723 Ti\n0.928157 0.787267 0.171207 O\n0.428157 0.212733 0.328793 O\n0.071843 0.212733 0.828793 O\n0.571843 0.787267 0.671207 O\n0.896016 0.980142 0.339653 O\n0.396016 0.019858 0.160347 O\n0.103984 0.019858 0.660347 O\n0.603984 0.980142 0.839653 O\n0.902075 0.498904 0.087166 O\n0.402075 0.501096 0.412834 O\n0.097925 0.501096 0.912834 O\n0.597925 0.498904 0.587166 O\n0.912852 0.246401 0.975095 O\n0.412852 0.753599 0.524905 O\n0.087148 0.753599 0.024905 O\n0.587148 0.246401 0.475095 O\n0.908788 0.700670 0.728073 O\n0.926190 0.493883 0.607021 O\n0.073810 0.506117 0.392979 O\n0.573810 0.493883 0.107021 O\n0.916589 0.280516 0.415334 O\n0.416589 0.719484 0.084666 O\n0.083411 0.719484 0.584666 O\n0.583411 0.280516 0.915334 O\n0.748158 0.989216 0.005147 O\n0.248158 0.010784 0.494853 O\n0.251842 0.010784 0.994853 O\n0.751842 0.989216 0.505147 O\n0.740776 0.731469 0.875435 O\n0.240776 0.268531 0.624565 O\n0.259224 0.268531 0.124565 O\n0.759224 0.731469 0.375435 O\n0.759136 0.478832 0.756737 O\n0.259136 0.521168 0.743263 O\n0.240864 0.521168 0.243263 O\n0.740864 0.478832 0.256737 O\n0.739627 0.234265 0.628753 O\n0.239627 0.765735 0.871247 O\n0.260373 0.765735 0.371247 O\n0.760373 0.234265 0.128753 O\n0.591212 0.700670 0.228073 O\n0.091212 0.299330 0.271927 O\n0.408788 0.299330 0.771927 O\n0.426190 0.506117 0.892979 O\n","nsites":68,"nelements":3,"elements":["Ba","Ti","O"],"chemical_system":"Ba-O-Ti","density":4.4157392487701745,"density_atomic":0.08179915667531447,"volume":831.3044139307269,"volume_molar":7.362106169264916,"formula_full":"Ba4 Ti20 O44","formula_reduced":"BaTi5O11","formula_anonymous":"AB5C11","energy":-622.1921505199999,"energy_per_atom":-9.149884566470588,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-591.96415052,"band_gap":2.6235000000000004,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0003777,"is_theoretical":false,"updated_at":"2021-11-28T01:36:00.334000Z","spacegroup":14},{"id":"mp-12657","created_at":"2022-09-04T14:42:51.500647Z","structure_string":"Hf4 Al8\n1.0\n2.624055 -4.544996 0.000000\n2.624055 4.544996 0.000000\n0.000000 0.000000 8.727153\nHf Al\n4 8\ndirect\n0.333333 0.666667 0.436319 Hf\n0.666667 0.333333 0.936319 Hf\n0.666667 0.333333 0.563681 Hf\n0.333333 0.666667 0.063681 Hf\n0.170569 0.341139 0.750000 Al\n0.829431 0.170569 0.250000 Al\n0.341139 0.170569 0.250000 Al\n0.658861 0.829431 0.750000 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.829431 0.658861 0.250000 Al\n0.170569 0.829431 0.750000 Al\n","nsites":12,"nelements":2,"elements":["Hf","Al"],"chemical_system":"Al-Hf","density":7.417121001506864,"density_atomic":0.05764640407237738,"volume":208.16562963638663,"volume_molar":10.446689358869566,"formula_full":"Hf4 Al8","formula_reduced":"HfAl2","formula_anonymous":"AB2","energy":-75.08919377,"energy_per_atom":-6.257432814166666,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-75.08919377,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0024877,"is_theoretical":false,"updated_at":"2021-11-28T01:35:55.195000Z","spacegroup":194},{"id":"mp-1196809","created_at":"2022-09-04T14:42:51.506032Z","structure_string":"Pr3 Mn18 Sn18\n1.0\n-2.756900 4.580247 14.292551\n2.756900 -4.580247 14.292551\n2.756900 4.580247 -14.292551\nPr Mn Sn\n3 18 18\ndirect\n0.169126 0.669126 0.500000 Pr\n0.830874 0.330874 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.751224 0.500000 0.251224 Mn\n0.248776 0.500000 0.748776 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.083561 0.833552 0.250009 Mn\n0.416457 0.166448 0.250009 Mn\n0.583543 0.833552 0.749991 Mn\n0.916439 0.166448 0.749991 Mn\n0.834567 0.333380 0.001090 Mn\n0.667711 0.666620 0.501187 Mn\n0.332289 0.833476 0.998910 Mn\n0.165433 0.166524 0.498813 Mn\n0.165433 0.666620 0.998910 Mn\n0.332289 0.333380 0.498813 Mn\n0.667711 0.166524 0.001090 Mn\n0.834567 0.833476 0.501187 Mn\n0.056282 0.556282 0.500000 Sn\n0.943718 0.443718 0.500000 Sn\n0.555429 0.555429 0.000000 Sn\n0.444571 0.444571 0.000000 Sn\n0.112191 0.112191 0.000000 Sn\n0.887809 0.887809 0.000000 Sn\n0.609977 0.109977 0.500000 Sn\n0.390023 0.890023 0.500000 Sn\n0.224475 0.224475 0.000000 Sn\n0.775525 0.775525 0.000000 Sn\n0.719019 0.219019 0.500000 Sn\n0.280981 0.780981 0.500000 Sn\n0.664648 0.000000 0.664648 Sn\n0.335352 0.000000 0.335352 Sn\n0.830443 0.666125 0.164318 Sn\n0.498193 0.333875 0.164318 Sn\n0.501807 0.666125 0.835682 Sn\n0.169557 0.333875 0.835682 Sn\n","nsites":39,"nelements":3,"elements":["Pr","Mn","Sn"],"chemical_system":"Mn-Pr-Sn","density":8.162073771189183,"density_atomic":0.05402377809078768,"volume":721.9043424630536,"volume_molar":11.147204014276292,"formula_full":"Pr3 Mn18 Sn18","formula_reduced":"Pr(MnSn)6","formula_anonymous":"AB6C6","energy":-255.95287648,"energy_per_atom":-6.562894268717948,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-255.95287648,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":39.6960355,"is_theoretical":false,"updated_at":"2021-11-28T01:35:49.938000Z","spacegroup":71},{"id":"mp-24109","created_at":"2022-09-04T14:42:57.185375Z","structure_string":"Na8 P8 H16 O32\n1.0\n13.503796 0.000000 0.000000\n0.000000 6.901219 0.000000\n0.000000 0.486920 7.531566\nNa P H O\n8 8 16 32\ndirect\n0.599988 0.863130 0.996197 Na\n0.099988 0.136870 0.503803 Na\n0.400012 0.136870 0.003803 Na\n0.900012 0.863130 0.496197 Na\n0.599961 0.367571 0.739406 Na\n0.099961 0.632429 0.760594 Na\n0.400039 0.632429 0.260594 Na\n0.900039 0.367571 0.239406 Na\n0.632523 0.332348 0.140063 P\n0.132523 0.667652 0.359937 P\n0.367477 0.667652 0.859937 P\n0.867477 0.332348 0.640063 P\n0.626942 0.824784 0.480641 P\n0.126942 0.175216 0.019359 P\n0.373058 0.175216 0.519359 P\n0.873058 0.824784 0.980641 P\n0.968045 0.004003 0.151937 H\n0.468045 0.995997 0.348063 H\n0.031955 0.995997 0.848063 H\n0.531955 0.004003 0.651937 H\n0.777751 0.057540 0.841693 H\n0.277751 0.942460 0.658307 H\n0.222249 0.942460 0.158307 H\n0.722249 0.057540 0.341693 H\n0.903169 0.488848 0.873964 H\n0.403169 0.511152 0.626036 H\n0.096831 0.511152 0.126036 H\n0.596831 0.488848 0.373964 H\n0.762067 0.553197 0.518471 H\n0.262067 0.446803 0.981529 H\n0.237933 0.446803 0.481529 H\n0.737933 0.553197 0.018471 H\n0.836815 0.523257 0.517319 O\n0.225133 0.752485 0.270172 O\n0.274867 0.752485 0.770172 O\n0.774867 0.247515 0.729828 O\n0.663185 0.523257 0.017319 O\n0.163185 0.476743 0.482681 O\n0.336815 0.476743 0.982681 O\n0.725133 0.247515 0.229828 O\n0.571770 0.205024 0.025228 O\n0.071770 0.794976 0.474772 O\n0.428230 0.794976 0.974772 O\n0.928230 0.205024 0.525228 O\n0.559015 0.413422 0.284666 O\n0.059015 0.586578 0.215334 O\n0.440985 0.586578 0.715334 O\n0.940985 0.413422 0.784666 O\n0.847513 0.609227 0.021825 O\n0.227202 0.075594 0.084553 O\n0.272798 0.075594 0.584553 O\n0.772798 0.924406 0.915447 O\n0.546648 0.853892 0.338491 O\n0.046648 0.146108 0.161509 O\n0.453352 0.146108 0.661509 O\n0.953352 0.853892 0.838491 O\n0.595519 0.916349 0.658440 O\n0.095519 0.083651 0.841560 O\n0.404481 0.083651 0.341560 O\n0.904481 0.916349 0.158440 O\n0.652487 0.609227 0.521825 O\n0.152487 0.390773 0.978175 O\n0.347513 0.390773 0.478175 O\n0.727202 0.924406 0.415447 O\n","nsites":64,"nelements":4,"elements":["Na","P","H","O"],"chemical_system":"H-Na-O-P","density":2.270754374656275,"density_atomic":0.09118281800420981,"volume":701.8866207561734,"volume_molar":6.604468793366272,"formula_full":"Na8 P8 H16 O32","formula_reduced":"NaP(HO2)2","formula_anonymous":"ABC2D4","energy":-404.08744979,"energy_per_atom":-6.31386640296875,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-382.10344979,"band_gap":5.2635000000000005,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:35:59.182000Z","spacegroup":14},{"id":"mp-541900","created_at":"2022-09-04T14:45:09.777537Z","structure_string":"Al4 H60 N24 F24\n1.0\n9.068236 0.000000 0.000000\n0.000000 9.236266 0.000000\n0.000000 0.000000 10.623453\nAl H N F\n4 60 24 24\ndirect\n0.455765 0.513512 0.550371 Al\n0.955765 0.986488 0.449629 Al\n0.544235 0.013512 0.949629 Al\n0.044235 0.486488 0.050371 Al\n0.193480 0.371200 0.831796 H\n0.693480 0.128800 0.168204 H\n0.806520 0.871200 0.668204 H\n0.306520 0.628800 0.331796 H\n0.337525 0.263927 0.873631 H\n0.837525 0.236073 0.126369 H\n0.662475 0.763927 0.626369 H\n0.162475 0.736073 0.373631 H\n0.319084 0.315220 0.719202 H\n0.819084 0.184780 0.280798 H\n0.680916 0.815220 0.780798 H\n0.180916 0.684780 0.219202 H\n0.118292 0.167047 0.701492 H\n0.618292 0.332953 0.298508 H\n0.881708 0.667047 0.798508 H\n0.381708 0.832953 0.201492 H\n0.246132 0.074176 0.772796 H\n0.746132 0.425824 0.227204 H\n0.753868 0.574176 0.727204 H\n0.253868 0.925824 0.272796 H\n0.195654 0.205222 0.373407 H\n0.695654 0.294778 0.626593 H\n0.804346 0.705222 0.126593 H\n0.304346 0.794778 0.873407 H\n0.316056 0.344022 0.337195 H\n0.816056 0.155978 0.662805 H\n0.683944 0.844022 0.162805 H\n0.183944 0.655978 0.837195 H\n0.157961 0.325788 0.255989 H\n0.657961 0.174212 0.744011 H\n0.842039 0.825788 0.244011 H\n0.342039 0.674212 0.755989 H\n0.342203 0.224557 0.136778 H\n0.842203 0.275443 0.863222 H\n0.657797 0.724557 0.363222 H\n0.157797 0.775443 0.636778 H\n0.397437 0.123939 0.258896 H\n0.897437 0.376061 0.741104 H\n0.602563 0.623939 0.241104 H\n0.102563 0.876061 0.758896 H\n0.688834 0.503479 0.986043 H\n0.188834 0.996521 0.013957 H\n0.311166 0.003479 0.513957 H\n0.811166 0.496521 0.486043 H\n0.553807 0.378605 0.998772 H\n0.053807 0.121395 0.001228 H\n0.446193 0.878605 0.501228 H\n0.946193 0.621395 0.498772 H\n0.552527 0.494458 0.874988 H\n0.052527 0.005542 0.125012 H\n0.447473 0.994458 0.625012 H\n0.947473 0.505542 0.374988 H\n0.385891 0.544809 0.049771 H\n0.885891 0.955191 0.950229 H\n0.614109 0.044809 0.450229 H\n0.114109 0.455191 0.549771 H\n0.498665 0.681721 0.002699 H\n0.998665 0.818279 0.997301 H\n0.501335 0.181721 0.497301 H\n0.001335 0.318279 0.502699 H\n0.261917 0.286944 0.801957 N\n0.761917 0.213056 0.198043 N\n0.738083 0.786944 0.698043 N\n0.238083 0.713056 0.301957 N\n0.172997 0.157821 0.785529 N\n0.672997 0.342179 0.214471 N\n0.827003 0.657821 0.714471 N\n0.327003 0.842179 0.285529 N\n0.241332 0.267722 0.301041 N\n0.741332 0.232278 0.698959 N\n0.758668 0.767722 0.198959 N\n0.258668 0.732278 0.801041 N\n0.306913 0.166637 0.213584 N\n0.806913 0.333363 0.786416 N\n0.693087 0.666637 0.286416 N\n0.193087 0.833363 0.713584 N\n0.576514 0.484253 0.970854 N\n0.076514 0.015747 0.029146 N\n0.423486 0.984253 0.529146 N\n0.923486 0.515747 0.470854 N\n0.492647 0.583833 0.048635 N\n0.992647 0.916167 0.951365 N\n0.507353 0.083833 0.451365 N\n0.007353 0.416167 0.548635 N\n0.642926 0.436004 0.533896 F\n0.142926 0.063996 0.466104 F\n0.357074 0.936004 0.966104 F\n0.857074 0.563996 0.033896 F\n0.482736 0.539519 0.723169 F\n0.982736 0.960481 0.276831 F\n0.517264 0.039519 0.776831 F\n0.017264 0.460481 0.223169 F\n0.269953 0.582402 0.564443 F\n0.769953 0.917598 0.435557 F\n0.730047 0.082402 0.935557 F\n0.230047 0.417598 0.064443 F\n0.425438 0.488969 0.379201 F\n0.925438 0.011031 0.620799 F\n0.574562 0.988969 0.120799 F\n0.074562 0.511031 0.879201 F\n0.389244 0.328264 0.578798 F\n0.889244 0.171736 0.421202 F\n0.610756 0.828264 0.921202 F\n0.110756 0.671736 0.078798 F\n0.530102 0.696999 0.525664 F\n0.030102 0.803001 0.474336 F\n0.469898 0.196999 0.974336 F\n0.969898 0.303001 0.025664 F\n","nsites":112,"nelements":4,"elements":["Al","H","N","F"],"chemical_system":"Al-F-H-N","density":1.7925564359831887,"density_atomic":0.12587314281790524,"volume":889.7847268501521,"volume_molar":4.784293634990864,"formula_full":"Al4 H60 N24 F24","formula_reduced":"AlH15(NF)6","formula_anonymous":"AB6C6D15","energy":-597.21637771,"energy_per_atom":-5.332289086696428,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-577.46437771,"band_gap":5.523,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0002683,"is_theoretical":false,"updated_at":"2021-11-28T01:36:49.103000Z","spacegroup":19},{"id":"mp-570287","created_at":"2022-09-04T14:42:54.670095Z","structure_string":"Ta10 Si6\n1.0\n-5.004676 5.004676 2.563534\n5.004676 -5.004676 2.563534\n5.004676 5.004676 -2.563534\nTa Si\n10 6\ndirect\n0.279832 0.575006 0.854838 Ta\n0.250000 0.750000 0.500000 Ta\n0.220168 0.075006 0.295173 Ta\n0.779832 0.924994 0.704827 Ta\n0.750000 0.250000 0.500000 Ta\n0.575006 0.720168 0.295173 Ta\n0.720168 0.424994 0.145162 Ta\n0.075006 0.779832 0.854838 Ta\n0.424994 0.279832 0.704827 Ta\n0.924994 0.220168 0.145162 Ta\n0.665573 0.165573 0.831146 Si\n0.750000 0.750000 0.000000 Si\n0.834427 0.665573 0.500000 Si\n0.334427 0.834427 0.168854 Si\n0.250000 0.250000 0.000000 Si\n0.165573 0.334427 0.500000 Si\n","nsites":16,"nelements":2,"elements":["Ta","Si"],"chemical_system":"Si-Ta","density":12.788587452501432,"density_atomic":0.06229726435642297,"volume":256.8331076057976,"volume_molar":9.666782036439622,"formula_full":"Ta10 Si6","formula_reduced":"Ta5Si3","formula_anonymous":"A3B5","energy":-159.78616747,"energy_per_atom":-9.986635466875,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-160.21216747,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0002635,"is_theoretical":false,"updated_at":"2021-11-28T01:36:01.679000Z","spacegroup":140},{"id":"mp-1194472","created_at":"2022-09-04T14:42:57.191146Z","structure_string":"Mn2 Sb4 O4 F16\n1.0\n7.642607 0.000000 0.000000\n0.000000 7.252047 0.000000\n0.000000 3.849849 7.962027\nMn Sb O F\n2 4 4 16\ndirect\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.199052 0.056752 0.142450 Sb\n0.699052 0.943248 0.357550 Sb\n0.800948 0.943248 0.857550 Sb\n0.300948 0.056752 0.642450 Sb\n0.426054 0.568998 0.158882 O\n0.926054 0.431002 0.341118 O\n0.573946 0.431002 0.841118 O\n0.073946 0.568998 0.658882 O\n0.264552 0.374910 0.002154 F\n0.764552 0.625090 0.497846 F\n0.735448 0.625090 0.997846 F\n0.235448 0.374910 0.502154 F\n0.962109 0.146940 0.061104 F\n0.462109 0.853060 0.438896 F\n0.037891 0.853060 0.938896 F\n0.537891 0.146940 0.561104 F\n0.165633 0.142989 0.321853 F\n0.665633 0.857011 0.178147 F\n0.834367 0.857011 0.678147 F\n0.334367 0.142989 0.821853 F\n0.062144 0.789495 0.319525 F\n0.562144 0.210505 0.180475 F\n0.937856 0.210505 0.680475 F\n0.437856 0.789495 0.819525 F\n","nsites":26,"nelements":4,"elements":["Mn","Sb","O","F"],"chemical_system":"F-Mn-O-Sb","density":3.6307829091429085,"density_atomic":0.058917941403428015,"volume":441.2917250786234,"volume_molar":10.221234171718049,"formula_full":"Mn2 Sb4 O4 F16","formula_reduced":"MnSb2(OF4)2","formula_anonymous":"AB2C2D8","energy":-140.40824147,"energy_per_atom":-5.4003169796153845,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-126.93224147,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.9966473,"is_theoretical":false,"updated_at":"2021-11-28T01:35:55.803000Z","spacegroup":14},{"id":"mp-649627","created_at":"2022-09-04T14:42:58.468445Z","structure_string":"Cu6 Sb2 S8\n1.0\n0.000000 6.105209 6.105209\n6.105209 0.000000 6.105209\n6.105209 6.105209 0.000000\nCu Sb S\n6 2 8\ndirect\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.250000 0.250000 0.250000 Sb\n0.750000 0.750000 0.750000 Sb\n0.137661 0.137661 0.587016 S\n0.862339 0.862339 0.412984 S\n0.137661 0.137661 0.137661 S\n0.862339 0.862339 0.862339 S\n0.862339 0.412984 0.862339 S\n0.412984 0.862339 0.862339 S\n0.587016 0.137661 0.137661 S\n0.137661 0.587016 0.137661 S\n","nsites":16,"nelements":3,"elements":["Cu","Sb","S"],"chemical_system":"Cu-S-Sb","density":3.215504703384291,"density_atomic":0.03515510340429832,"volume":455.1259547154034,"volume_molar":17.13020351765966,"formula_full":"Cu6 Sb2 S8","formula_reduced":"Cu3SbS4","formula_anonymous":"AB3C4","energy":-65.82617914,"energy_per_atom":-4.11413619625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-61.80217914,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.2725673,"is_theoretical":false,"updated_at":"2021-11-28T01:35:57.208000Z","spacegroup":225}]}