{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-nsites&page=50","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-nsites&page=48","results":[{"id":"mp-1197646","created_at":"2022-09-04T14:45:37.371763Z","structure_string":"Ba24 Te40 Br8 O100\n1.0\n11.674292 0.000000 0.000000\n0.000000 15.780302 9.410757\n-0.000000 -15.780302 9.410757\nBa Te Br O\n24 40 8 100\ndirect\n0.500000 0.518366 0.518366 Ba\n-0.000000 0.018366 0.018366 Ba\n0.500000 0.009617 0.009617 Ba\n-0.000000 0.509617 0.509617 Ba\n0.744688 0.732195 0.226031 Ba\n0.255312 0.226031 0.732195 Ba\n0.755312 0.232195 0.726031 Ba\n0.244688 0.726031 0.232195 Ba\n0.759912 0.473648 0.686889 Ba\n0.240088 0.686889 0.473648 Ba\n0.740088 0.973648 0.186889 Ba\n0.259912 0.186889 0.973648 Ba\n0.751281 0.183587 0.962756 Ba\n0.248719 0.962756 0.183587 Ba\n0.748719 0.683587 0.462756 Ba\n0.251281 0.462756 0.683587 Ba\n0.500819 0.779735 0.057835 Ba\n0.499181 0.057835 0.779735 Ba\n0.999181 0.279735 0.557835 Ba\n0.000819 0.557835 0.279735 Ba\n0.995967 0.776288 0.063152 Ba\n0.004033 0.063152 0.776288 Ba\n0.504033 0.276288 0.563152 Ba\n0.495967 0.563152 0.276288 Ba\n0.511198 0.300075 0.128390 Te\n0.488802 0.128390 0.300075 Te\n0.988802 0.800075 0.628390 Te\n0.011198 0.628390 0.800075 Te\n0.995842 0.288229 0.128004 Te\n0.004158 0.128004 0.288229 Te\n0.504158 0.788229 0.628004 Te\n0.495842 0.628004 0.788229 Te\n0.732711 0.626673 0.936568 Te\n0.267289 0.936568 0.626673 Te\n0.767289 0.126673 0.436568 Te\n0.232711 0.436568 0.126673 Te\n0.743953 0.460091 0.124021 Te\n0.256047 0.124021 0.460091 Te\n0.756047 0.960091 0.624021 Te\n0.243953 0.624021 0.960091 Te\n0.505561 0.285479 0.901624 Te\n0.494439 0.901624 0.285479 Te\n0.994439 0.785479 0.401624 Te\n0.005561 0.401624 0.785479 Te\n0.997296 0.290996 0.903814 Te\n0.002704 0.903814 0.290996 Te\n0.502704 0.790996 0.403814 Te\n0.497296 0.403814 0.790996 Te\n0.757433 0.849188 0.961753 Te\n0.242567 0.961753 0.849188 Te\n0.742567 0.349188 0.461753 Te\n0.257433 0.461753 0.349188 Te\n0.748890 0.459008 0.343709 Te\n0.251110 0.343709 0.459008 Te\n0.751110 0.959008 0.843709 Te\n0.248890 0.843709 0.959008 Te\n0.753218 0.196039 0.183808 Te\n0.246782 0.183808 0.196039 Te\n0.746782 0.696039 0.683808 Te\n0.253218 0.683808 0.696039 Te\n0.999094 0.563950 0.071212 Te\n0.000906 0.071212 0.563950 Te\n0.500906 0.063950 0.571212 Te\n0.499094 0.571212 0.063950 Te\n0.752164 0.419544 0.920236 Br\n0.247836 0.920236 0.419544 Br\n0.747836 0.919544 0.420236 Br\n0.252164 0.420236 0.919544 Br\n0.500000 0.828490 0.828490 Br\n-0.000000 0.328490 0.328490 Br\n-0.000000 0.831631 0.831631 Br\n0.500000 0.331631 0.331631 Br\n0.621247 0.369843 0.716703 O\n0.378753 0.716703 0.369843 O\n0.878753 0.869843 0.216703 O\n0.121247 0.216703 0.869843 O\n0.881724 0.361521 0.711346 O\n0.118276 0.711346 0.361521 O\n0.618276 0.861521 0.211346 O\n0.381724 0.211346 0.861521 O\n0.622633 0.206397 0.853382 O\n0.377367 0.853382 0.206397 O\n0.877367 0.706397 0.353382 O\n0.122633 0.353382 0.706397 O\n0.880259 0.211781 0.855129 O\n0.119741 0.855129 0.211781 O\n0.619741 0.711781 0.355129 O\n0.380259 0.355129 0.711781 O\n0.631452 0.889575 0.034605 O\n0.368548 0.034605 0.889575 O\n0.868548 0.389575 0.534605 O\n0.131452 0.534605 0.389575 O\n0.873632 0.895458 0.041915 O\n0.126368 0.041915 0.895458 O\n0.626368 0.395458 0.541915 O\n0.373632 0.541915 0.395458 O\n0.630181 0.537472 0.384726 O\n0.369819 0.384726 0.537472 O\n0.869819 0.037472 0.884726 O\n0.130181 0.884726 0.037472 O\n0.870818 0.534613 0.391812 O\n0.129182 0.391812 0.534613 O\n0.629182 0.034613 0.891812 O\n0.370818 0.891812 0.034613 O\n0.504265 0.299259 0.800037 O\n0.495735 0.800037 0.299259 O\n0.995735 0.799259 0.300037 O\n0.004265 0.300037 0.799259 O\n0.741355 0.451912 0.450632 O\n0.258645 0.450632 0.451912 O\n0.758645 0.951912 0.950632 O\n0.241355 0.950632 0.951912 O\n0.518636 0.239175 0.011141 O\n0.481364 0.011141 0.239175 O\n0.981364 0.739175 0.511141 O\n0.018636 0.511141 0.739175 O\n0.963404 0.258860 0.017058 O\n0.036596 0.017058 0.258860 O\n0.536596 0.758860 0.517058 O\n0.463404 0.517058 0.758860 O\n0.767928 0.739717 0.003451 O\n0.232072 0.003451 0.739717 O\n0.732072 0.239717 0.503451 O\n0.267928 0.503451 0.239717 O\n0.777653 0.491062 0.236539 O\n0.222347 0.236539 0.491062 O\n0.722347 0.991062 0.736539 O\n0.277653 0.736539 0.991062 O\n0.620723 0.607569 0.716220 O\n0.379277 0.716220 0.607569 O\n0.879277 0.107569 0.216220 O\n0.120723 0.216220 0.107569 O\n0.836271 0.600772 0.634113 O\n0.163728 0.634113 0.600772 O\n0.663729 0.100772 0.134113 O\n0.336272 0.134113 0.100772 O\n0.671466 0.258801 0.133230 O\n0.328534 0.133230 0.258801 O\n0.828534 0.758801 0.633230 O\n0.171466 0.633230 0.758801 O\n0.870512 0.176223 0.102732 O\n0.129488 0.102732 0.176223 O\n0.629488 0.676223 0.602732 O\n0.370512 0.602732 0.676223 O\n0.594283 0.663092 0.091099 O\n0.405717 0.091099 0.663092 O\n0.905717 0.163092 0.591099 O\n0.094283 0.591099 0.163092 O\n0.908210 0.657561 0.099853 O\n0.091790 0.099853 0.657561 O\n0.591790 0.157561 0.599853 O\n0.408210 0.599853 0.157561 O\n0.646370 0.549992 0.145927 O\n0.353630 0.145927 0.549992 O\n0.853630 0.049992 0.645927 O\n0.146370 0.645927 0.049992 O\n0.889425 0.516592 0.125031 O\n0.110575 0.125031 0.516592 O\n0.610575 0.016592 0.625031 O\n0.389425 0.625031 0.016592 O\n0.824624 0.598894 0.842328 O\n0.175376 0.842328 0.598894 O\n0.675376 0.098894 0.342328 O\n0.324624 0.342328 0.098894 O\n0.589537 0.650288 0.894806 O\n0.410463 0.894806 0.650288 O\n0.910463 0.150288 0.394806 O\n0.089537 0.394806 0.150288 O\n0.565718 0.405288 0.151956 O\n0.434282 0.151956 0.405288 O\n0.934282 0.905288 0.651957 O\n0.065718 0.651957 0.905288 O\n","nsites":172,"nelements":4,"elements":["Ba","Te","Br","O"],"chemical_system":"Ba-Br-O-Te","density":5.095071765243394,"density_atomic":0.0496052941950532,"volume":3467.371835830225,"volume_molar":12.140117013156527,"formula_full":"Ba24 Te40 Br8 O100","formula_reduced":"Ba6Te10Br2O25","formula_anonymous":"A2B6C10D25","energy":-1042.39589355,"energy_per_atom":-6.060441241569768,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-969.42389355,"band_gap":3.0219000000000005,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0043311,"is_theoretical":false,"updated_at":"2021-11-28T01:37:03.923000Z","spacegroup":41},{"id":"mp-704853","created_at":"2022-09-04T14:44:18.190063Z","structure_string":"Cr4 Fe16 P8 C72 O72\n1.0\n9.387316 0.182602 0.000000\n-4.135107 13.861266 0.000000\n0.000000 0.000000 23.009137\nCr Fe P C O\n4 16 8 72 72\ndirect\n0.686189 0.765664 0.524366 Cr\n0.813811 0.734336 0.024366 Cr\n0.186189 0.265664 0.975634 Cr\n0.313811 0.234336 0.475634 Cr\n0.631187 0.886700 0.358571 Fe\n0.856772 0.299166 0.102971 Fe\n0.459062 0.299273 0.657277 Fe\n0.040938 0.200727 0.157277 Fe\n0.959062 0.799273 0.842723 Fe\n0.540938 0.700727 0.342723 Fe\n0.145935 0.651108 0.718066 Fe\n0.131187 0.386700 0.141429 Fe\n0.868813 0.613300 0.858571 Fe\n0.368813 0.113300 0.641429 Fe\n0.643228 0.200834 0.602971 Fe\n0.354065 0.848892 0.218066 Fe\n0.356772 0.799166 0.397029 Fe\n0.854065 0.348892 0.281934 Fe\n0.143228 0.700834 0.897029 Fe\n0.645935 0.151108 0.781934 Fe\n0.951034 0.324746 0.197599 P\n0.048966 0.675254 0.802401 P\n0.066289 0.273938 0.070709 P\n0.548966 0.175254 0.697599 P\n0.566289 0.773938 0.429291 P\n0.451034 0.824746 0.302401 P\n0.933711 0.726062 0.929291 P\n0.433711 0.226062 0.570709 P\n0.183106 0.761515 0.238737 C\n0.815433 0.864479 0.994420 C\n0.785278 0.630783 0.946270 C\n0.769693 0.777049 0.100279 C\n0.897255 0.794528 0.502393 C\n0.226518 0.856031 0.366126 C\n0.396945 0.995890 0.644417 C\n0.448593 0.585443 0.371646 C\n0.322433 0.444223 0.065684 C\n0.214722 0.369217 0.053730 C\n0.250368 0.566299 0.706153 C\n0.486103 0.339518 0.731673 C\n0.281955 0.809875 0.915661 C\n0.896945 0.495890 0.855583 C\n0.781955 0.309875 0.584339 C\n0.230307 0.222950 0.899721 C\n0.714722 0.869217 0.446270 C\n0.750368 0.066299 0.793847 C\n0.684567 0.635521 0.494420 C\n0.249632 0.933701 0.206153 C\n0.816894 0.238485 0.761263 C\n0.720658 0.597024 0.807093 C\n0.730307 0.722951 0.600279 C\n0.220658 0.097024 0.692907 C\n0.603055 0.004110 0.355583 C\n0.718045 0.190125 0.084339 C\n0.013897 0.160482 0.231673 C\n0.476679 0.709262 0.545589 C\n0.397255 0.294528 0.997607 C\n0.677567 0.555777 0.934316 C\n0.230096 0.198352 0.151962 C\n0.976679 0.209262 0.954411 C\n0.779342 0.902976 0.307093 C\n0.773482 0.143969 0.633874 C\n0.273482 0.643969 0.866126 C\n0.602745 0.705472 0.002393 C\n0.023321 0.790738 0.045589 C\n0.377085 0.781691 0.154935 C\n0.285278 0.130783 0.553730 C\n0.177567 0.055777 0.565684 C\n0.315433 0.364479 0.505580 C\n0.269693 0.277050 0.399721 C\n0.769904 0.801648 0.848038 C\n0.103055 0.504110 0.144417 C\n0.683106 0.261515 0.261263 C\n0.134521 0.635457 0.963990 C\n0.513897 0.660482 0.268327 C\n0.986103 0.839518 0.768327 C\n0.622915 0.218309 0.845065 C\n0.122915 0.718309 0.654935 C\n0.634521 0.135457 0.536010 C\n0.269904 0.301648 0.651962 C\n0.551407 0.414557 0.628354 C\n0.877085 0.281691 0.345065 C\n0.051407 0.914557 0.871646 C\n0.865479 0.364543 0.036010 C\n0.475918 0.057681 0.794380 C\n0.975918 0.557681 0.705620 C\n0.218045 0.690125 0.415661 C\n0.726518 0.356031 0.133874 C\n0.948593 0.085443 0.128354 C\n0.730096 0.698352 0.348038 C\n0.822433 0.944223 0.434316 C\n0.316894 0.738485 0.738737 C\n0.365479 0.864543 0.463990 C\n0.524082 0.942319 0.205620 C\n0.102745 0.205472 0.497607 C\n0.279342 0.402976 0.192907 C\n0.184567 0.135521 0.005580 C\n0.523321 0.290738 0.454411 C\n0.024082 0.442319 0.294380 C\n0.749632 0.433701 0.293847 C\n0.926346 0.424043 0.847795 O\n0.243087 0.302125 0.354546 O\n0.868880 0.496710 0.698465 O\n0.361753 0.606262 0.851678 O\n0.307721 0.118648 0.446924 O\n0.484004 0.695116 0.985946 O\n0.627108 0.121810 0.071652 O\n0.573145 0.488478 0.929244 O\n0.857872 0.167804 0.941928 O\n0.686257 0.559755 0.479290 O\n0.071739 0.709081 0.251987 O\n0.860809 0.908680 0.268585 O\n0.926855 0.011522 0.429244 O\n0.426346 0.924043 0.652205 O\n0.426855 0.511522 0.070756 O\n0.320559 0.512900 0.696641 O\n0.984004 0.195116 0.514054 O\n0.368880 0.996710 0.801535 O\n0.139191 0.091320 0.731415 O\n0.179441 0.987100 0.196641 O\n0.138247 0.893738 0.351678 O\n0.389727 0.512429 0.392430 O\n0.131120 0.503290 0.301535 O\n0.861753 0.106262 0.648322 O\n0.186257 0.059755 0.020710 O\n0.631120 0.003290 0.198465 O\n0.110273 0.987571 0.892430 O\n0.127108 0.621810 0.428348 O\n0.192278 0.381352 0.946924 O\n0.571739 0.209081 0.248013 O\n0.743087 0.802125 0.145454 O\n0.756913 0.697875 0.645454 O\n0.679441 0.487100 0.303359 O\n0.573654 0.075957 0.347795 O\n0.872892 0.378190 0.571652 O\n0.994889 0.870057 0.721694 O\n0.813743 0.940245 0.979290 O\n0.515996 0.304884 0.014054 O\n0.313743 0.440245 0.520710 O\n0.357872 0.667804 0.558072 O\n0.372892 0.878190 0.928348 O\n0.370319 0.901948 0.508602 O\n0.351017 0.195306 0.145085 O\n0.692279 0.881352 0.553076 O\n0.428261 0.790919 0.751987 O\n0.648983 0.804694 0.854915 O\n0.889727 0.012429 0.107570 O\n0.494889 0.370057 0.778306 O\n0.073145 0.988478 0.570756 O\n0.870319 0.401948 0.991398 O\n0.928261 0.290919 0.748013 O\n0.142128 0.832196 0.058072 O\n0.256913 0.197875 0.854546 O\n0.110358 0.760742 0.613252 O\n0.610273 0.487571 0.607570 O\n0.639191 0.591320 0.768585 O\n0.629681 0.098052 0.491398 O\n0.851017 0.695306 0.354915 O\n0.360809 0.408680 0.231415 O\n0.005111 0.129943 0.278306 O\n0.889642 0.239258 0.386748 O\n0.148983 0.304694 0.645085 O\n0.129681 0.598052 0.008602 O\n0.807721 0.618648 0.053076 O\n0.610358 0.260742 0.886748 O\n0.073654 0.575957 0.152205 O\n0.389642 0.739258 0.113252 O\n0.505111 0.629943 0.221694 O\n0.638247 0.393738 0.148322 O\n0.015996 0.804884 0.485946 O\n0.642128 0.332196 0.441928 O\n0.820559 0.012900 0.803359 O\n","nsites":172,"nelements":5,"elements":["Cr","Fe","P","C","O"],"chemical_system":"C-Cr-Fe-O-P","density":1.8561302265137558,"density_atomic":0.05711772243588443,"volume":3011.324553304323,"volume_molar":10.543383915141138,"formula_full":"Cr4 Fe16 P8 C72 O72","formula_reduced":"CrFe4P2(CO)18","formula_anonymous":"AB2C4D18E18","energy":-1320.471004,"energy_per_atom":-7.677157,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1226.915004,"band_gap":0.6632,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":7.9762675,"is_theoretical":true,"updated_at":"2021-11-28T01:36:38.496000Z","spacegroup":14},{"id":"mp-1197314","created_at":"2022-09-04T14:41:36.840869Z","structure_string":"Si12 Bi4 H108 C40 Cl8\n1.0\n9.275581 0.000000 0.000000\n-0.343159 16.194200 0.000000\n-3.429635 -7.856763 14.722946\nSi Bi H C Cl\n12 4 108 40 8\ndirect\n0.054224 0.272232 0.212890 Si\n0.945776 0.727769 0.787110 Si\n0.800236 0.108401 0.169701 Si\n0.199764 0.891599 0.830299 Si\n0.766383 0.325780 0.294710 Si\n0.233617 0.674219 0.705290 Si\n0.374527 0.264151 0.740594 Si\n0.625473 0.735849 0.259406 Si\n0.706742 0.365062 0.847920 Si\n0.293258 0.634938 0.152080 Si\n0.645612 0.141282 0.716953 Si\n0.354388 0.858718 0.283047 Si\n0.020060 0.246752 0.395464 Bi\n0.979940 0.753248 0.604536 Bi\n0.598466 0.259997 0.604407 Bi\n0.401534 0.740003 0.395593 Bi\n0.161678 0.427496 0.353583 H\n0.838322 0.572504 0.646417 H\n0.264927 0.335584 0.354030 H\n0.735073 0.664416 0.645970 H\n0.284780 0.382944 0.281803 H\n0.715220 0.617056 0.718197 H\n0.216503 0.144379 0.185486 H\n0.783497 0.855621 0.814514 H\n0.084294 0.120249 0.083012 H\n0.915706 0.879751 0.916988 H\n0.239577 0.206841 0.124742 H\n0.760423 0.793159 0.875258 H\n0.898168 0.270467 0.074175 H\n0.101832 0.729533 0.925825 H\n0.922295 0.384927 0.167951 H\n0.077705 0.615073 0.832049 H\n0.069729 0.343872 0.113778 H\n0.930271 0.656128 0.886222 H\n0.670447 0.331521 0.149182 H\n0.329553 0.668479 0.850818 H\n0.550166 0.251782 0.159529 H\n0.449834 0.748218 0.840471 H\n0.549266 0.374471 0.223840 H\n0.450734 0.625529 0.776160 H\n0.946945 0.461664 0.421938 H\n0.053055 0.538336 0.578062 H\n0.926664 0.467841 0.318714 H\n0.073336 0.532159 0.681286 H\n0.784284 0.497735 0.378855 H\n0.215716 0.502265 0.621145 H\n0.599412 0.248954 0.350646 H\n0.400588 0.751046 0.649354 H\n0.743238 0.329241 0.443208 H\n0.256762 0.670759 0.556792 H\n0.595282 0.371576 0.397049 H\n0.404718 0.628424 0.602951 H\n0.639105 0.083586 0.261586 H\n0.360895 0.916414 0.738414 H\n0.540641 0.128597 0.191146 H\n0.459359 0.871403 0.808854 H\n0.572231 0.009936 0.142703 H\n0.427769 0.990064 0.857297 H\n0.017105 0.016461 0.143070 H\n0.982895 0.983539 0.856930 H\n0.944242 0.011436 0.230146 H\n0.055758 0.988564 0.769854 H\n0.847321 0.944909 0.114779 H\n0.152679 0.055091 0.885221 H\n0.687714 0.024578 0.003716 H\n0.312286 0.975422 0.996284 H\n0.670927 0.145855 0.048300 H\n0.329073 0.854145 0.951700 H\n0.842143 0.105030 0.026239 H\n0.157857 0.894970 0.973761 H\n0.784841 0.114539 0.593927 H\n0.215159 0.885461 0.406073 H\n0.906854 0.170371 0.703697 H\n0.093146 0.829629 0.296303 H\n0.839059 0.049189 0.650836 H\n0.160941 0.950811 0.349164 H\n0.393900 0.043879 0.656201 H\n0.606100 0.956121 0.343799 H\n0.466683 0.039899 0.565990 H\n0.533317 0.960101 0.434010 H\n0.538343 0.975511 0.622648 H\n0.461657 0.024489 0.377352 H\n0.790611 0.178751 0.873419 H\n0.209389 0.821249 0.126581 H\n0.603511 0.132461 0.853639 H\n0.396489 0.867539 0.146361 H\n0.732240 0.057058 0.803635 H\n0.267760 0.942942 0.196365 H\n0.930884 0.288294 0.875807 H\n0.069116 0.711706 0.124193 H\n0.956623 0.345551 0.810387 H\n0.043377 0.654449 0.189613 H\n0.969703 0.411723 0.929078 H\n0.030297 0.588277 0.070922 H\n0.537281 0.392024 0.953423 H\n0.462719 0.607976 0.046577 H\n0.664556 0.313591 0.960589 H\n0.335444 0.686409 0.039411 H\n0.725198 0.435516 0.013847 H\n0.274802 0.564484 0.986153 H\n0.732745 0.482380 0.791597 H\n0.267255 0.517620 0.208403 H\n0.583231 0.501217 0.846452 H\n0.416769 0.498783 0.153548 H\n0.769558 0.534857 0.912102 H\n0.230442 0.465143 0.087898 H\n0.338335 0.134782 0.780111 H\n0.661665 0.865218 0.219889 H\n0.384991 0.245092 0.879943 H\n0.615009 0.754908 0.120057 H\n0.203182 0.212430 0.807865 H\n0.796818 0.787570 0.192135 H\n0.378986 0.430605 0.859370 H\n0.621014 0.569395 0.140630 H\n0.335636 0.419112 0.747512 H\n0.664364 0.580888 0.252488 H\n0.199827 0.379177 0.786982 H\n0.800173 0.620823 0.213018 H\n0.259491 0.227804 0.577294 H\n0.740509 0.772196 0.422706 H\n0.256096 0.123483 0.588210 H\n0.743904 0.876517 0.411790 H\n0.132289 0.205127 0.630833 H\n0.867711 0.794873 0.369167 H\n0.900170 0.232474 0.254565 C\n0.099830 0.767526 0.745435 C\n0.202814 0.362837 0.310802 C\n0.797186 0.637163 0.689198 C\n0.157123 0.175455 0.145222 C\n0.842877 0.824545 0.854778 C\n0.977096 0.322792 0.135299 C\n0.022904 0.677208 0.864701 C\n0.620677 0.319431 0.196871 C\n0.379323 0.680569 0.803129 C\n0.867355 0.449160 0.359207 C\n0.132645 0.550840 0.640793 C\n0.668623 0.316415 0.378569 C\n0.331377 0.683585 0.621431 C\n0.621455 0.081417 0.194924 C\n0.378545 0.918583 0.805076 C\n0.914938 0.012215 0.164828 C\n0.085062 0.987785 0.835172 C\n0.746062 0.095434 0.051184 C\n0.253938 0.904566 0.948816 C\n0.583041 0.262297 0.740868 C\n0.416959 0.737703 0.259132 C\n0.808874 0.118406 0.661703 C\n0.191126 0.881594 0.338297 C\n0.496093 0.041743 0.632582 C\n0.503907 0.958257 0.367418 C\n0.697875 0.127076 0.822425 C\n0.302125 0.872924 0.177575 C\n0.909955 0.349767 0.866254 C\n0.090045 0.650233 0.133746 C\n0.652127 0.377156 0.953430 C\n0.347873 0.622844 0.046570 C\n0.695433 0.481340 0.848376 C\n0.304567 0.518660 0.151624 C\n0.322046 0.208764 0.808885 C\n0.677954 0.791236 0.191115 C\n0.319070 0.385491 0.788705 C\n0.680930 0.614509 0.211295 C\n0.247265 0.198560 0.622849 C\n0.752735 0.801440 0.377151 C\n0.238404 0.157575 0.361188 Cl\n0.761596 0.842425 0.638812 Cl\n0.880617 0.119811 0.406881 Cl\n0.119383 0.880189 0.593119 Cl\n0.471222 0.395673 0.605120 Cl\n0.528778 0.604327 0.394880 Cl\n0.852189 0.346178 0.641895 Cl\n0.147811 0.653822 0.358105 Cl\n","nsites":172,"nelements":5,"elements":["Si","Bi","H","C","Cl"],"chemical_system":"Bi-C-Cl-H-Si","density":1.536133842834312,"density_atomic":0.07777376201728646,"volume":2211.542756048888,"volume_molar":7.743152194002759,"formula_full":"Si12 Bi4 H108 C40 Cl8","formula_reduced":"Si3BiH27(C5Cl)2","formula_anonymous":"AB2C3D10E27","energy":-875.96865944,"energy_per_atom":-5.092841043255814,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-871.0566594400001,"band_gap":3.1206,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0928438,"is_theoretical":false,"updated_at":"2021-11-28T01:35:29.930000Z","spacegroup":2},{"id":"mp-1221694","created_at":"2022-09-04T14:48:16.532386Z","structure_string":"Na4 Sr24 H68 Pd8 O68\n1.0\n0.000000 -0.022112 -7.034946\n0.000000 -13.681591 -0.042642\n-19.760092 0.000000 0.000000\nNa Sr H Pd O\n4 24 68 8 68\ndirect\n0.247886 0.251906 0.999793 Na\n0.752114 0.248094 0.499793 Na\n0.752114 0.748094 0.000207 Na\n0.247886 0.751906 0.500207 Na\n0.064357 0.448887 0.913344 Sr\n0.562174 0.056790 0.583575 Sr\n0.935643 0.051113 0.413344 Sr\n0.437826 0.443210 0.083575 Sr\n0.935643 0.551113 0.086656 Sr\n0.437826 0.943210 0.416425 Sr\n0.064357 0.948887 0.586656 Sr\n0.562174 0.556790 0.916425 Sr\n0.448411 0.252196 0.714111 Sr\n0.948106 0.248858 0.785829 Sr\n0.551589 0.247804 0.214111 Sr\n0.051894 0.251142 0.285829 Sr\n0.551589 0.747804 0.285889 Sr\n0.051894 0.751142 0.214171 Sr\n0.448411 0.752196 0.785889 Sr\n0.948106 0.748858 0.714171 Sr\n0.082427 0.064099 0.914691 Sr\n0.582933 0.435649 0.585612 Sr\n0.917573 0.435901 0.414691 Sr\n0.417067 0.064351 0.085612 Sr\n0.917573 0.935901 0.085309 Sr\n0.417067 0.564351 0.414388 Sr\n0.082427 0.564099 0.585309 Sr\n0.582933 0.935649 0.914388 Sr\n0.325499 0.367159 0.834566 H\n0.824602 0.133059 0.665171 H\n0.674501 0.132841 0.334566 H\n0.175398 0.366941 0.165171 H\n0.674501 0.632841 0.165434 H\n0.175398 0.866941 0.334829 H\n0.325499 0.867159 0.665434 H\n0.824602 0.633059 0.834829 H\n0.363353 0.148849 0.822524 H\n0.863248 0.350538 0.677833 H\n0.636647 0.351151 0.322524 H\n0.136752 0.149462 0.177833 H\n0.636647 0.851151 0.177476 H\n0.136752 0.649462 0.322167 H\n0.363353 0.648849 0.677476 H\n0.863248 0.850538 0.822167 H\n0.374361 0.251093 0.571316 H\n0.869452 0.245697 0.926814 H\n0.625639 0.248907 0.071316 H\n0.130548 0.254303 0.426814 H\n0.625639 0.748907 0.428684 H\n0.130548 0.754303 0.073186 H\n0.374361 0.751093 0.928684 H\n0.869452 0.745697 0.573186 H\n0.522492 0.369403 0.944927 H\n0.024463 0.133102 0.556654 H\n0.477508 0.130597 0.444927 H\n0.975537 0.366898 0.056654 H\n0.477508 0.630597 0.055073 H\n0.975537 0.866898 0.443346 H\n0.522492 0.869403 0.555073 H\n0.024463 0.633102 0.943346 H\n0.020599 0.229624 0.633189 H\n0.520001 0.270985 0.867336 H\n0.979401 0.270376 0.133189 H\n0.479999 0.229015 0.367336 H\n0.979401 0.770376 0.366811 H\n0.479999 0.729015 0.132664 H\n0.020599 0.729624 0.866811 H\n0.520001 0.770985 0.632664 H\n0.184817 0.125641 0.664508 H\n0.683388 0.376331 0.836132 H\n0.815183 0.374359 0.164508 H\n0.316612 0.123669 0.336132 H\n0.815183 0.874359 0.335492 H\n0.316612 0.623669 0.163868 H\n0.184817 0.625641 0.835492 H\n0.683388 0.876331 0.663868 H\n0.494843 0.137940 0.929444 H\n0.995457 0.361665 0.570383 H\n0.505157 0.362060 0.429444 H\n0.004543 0.138335 0.070383 H\n0.505157 0.862060 0.070556 H\n0.004543 0.638335 0.429617 H\n0.494843 0.637940 0.570556 H\n0.995457 0.861665 0.929617 H\n0.188132 0.372173 0.655205 H\n0.688699 0.128032 0.844645 H\n0.811868 0.127827 0.155205 H\n0.311301 0.371968 0.344645 H\n0.811868 0.627827 0.344795 H\n0.311301 0.871968 0.155355 H\n0.188132 0.872173 0.844795 H\n0.688699 0.628032 0.655355 H\n0.230415 0.633746 0.011542 H\n0.769585 0.866254 0.511542 H\n0.769585 0.366254 0.988458 H\n0.230415 0.133746 0.488458 H\n0.258286 0.999226 0.753879 Pd\n0.758283 0.501400 0.746438 Pd\n0.741714 0.500774 0.253879 Pd\n0.241717 0.998600 0.246438 Pd\n0.741714 0.000774 0.246121 Pd\n0.241717 0.498600 0.253562 Pd\n0.258286 0.499226 0.746121 Pd\n0.758283 0.001400 0.753562 Pd\n0.241244 0.133622 0.800535 O\n0.741381 0.366690 0.700113 O\n0.758756 0.366378 0.300535 O\n0.258619 0.133310 0.200113 O\n0.758756 0.866378 0.199465 O\n0.258619 0.633310 0.299887 O\n0.241244 0.633622 0.699465 O\n0.741381 0.866690 0.799887 O\n0.270285 0.432555 0.652809 O\n0.771069 0.067329 0.847194 O\n0.729715 0.067445 0.152809 O\n0.228931 0.432671 0.347194 O\n0.729715 0.567445 0.347191 O\n0.228931 0.932671 0.152806 O\n0.270285 0.932555 0.847191 O\n0.771069 0.567329 0.652806 O\n0.507206 0.246547 0.584952 O\n0.002863 0.256607 0.916196 O\n0.492794 0.253453 0.084952 O\n0.997137 0.243393 0.416196 O\n0.492794 0.753453 0.415048 O\n0.997137 0.743393 0.083804 O\n0.507206 0.746547 0.915048 O\n0.002863 0.756607 0.583804 O\n0.266096 0.066773 0.661361 O\n0.763007 0.435193 0.839505 O\n0.733904 0.433227 0.161361 O\n0.236993 0.064807 0.339505 O\n0.733904 0.933227 0.338639 O\n0.236993 0.564807 0.160495 O\n0.266096 0.566773 0.838639 O\n0.763007 0.935193 0.660495 O\n0.241796 0.366214 0.794227 O\n0.743268 0.134797 0.706264 O\n0.758204 0.133786 0.294227 O\n0.256732 0.365203 0.206264 O\n0.758204 0.633786 0.205773 O\n0.256732 0.865203 0.293736 O\n0.241796 0.866214 0.705773 O\n0.743268 0.634797 0.793736 O\n0.392619 0.376619 0.928568 O\n0.896125 0.126752 0.574630 O\n0.607381 0.123381 0.428568 O\n0.103875 0.373248 0.074630 O\n0.607381 0.623381 0.071432 O\n0.103875 0.873248 0.425370 O\n0.392619 0.876619 0.571432 O\n0.896125 0.626752 0.925370 O\n0.248702 0.565088 0.000432 O\n0.751298 0.934912 0.500432 O\n0.751298 0.434912 0.999568 O\n0.248702 0.065088 0.499568 O\n0.095724 0.264321 0.667386 O\n0.596164 0.236870 0.833054 O\n0.904276 0.235679 0.167386 O\n0.403836 0.263130 0.333054 O\n0.904276 0.735679 0.332614 O\n0.403836 0.763130 0.166946 O\n0.095724 0.764321 0.832614 O\n0.596164 0.736870 0.666946 O\n0.422395 0.092958 0.957310 O\n0.924162 0.407599 0.542509 O\n0.577605 0.407042 0.457310 O\n0.075838 0.092401 0.042509 O\n0.577605 0.907042 0.042690 O\n0.075838 0.592401 0.457491 O\n0.422395 0.592958 0.542690 O\n0.924162 0.907599 0.957491 O\n","nsites":172,"nelements":5,"elements":["Na","Sr","H","Pd","O"],"chemical_system":"H-Na-O-Pd-Sr","density":3.6694013964604086,"density_atomic":0.09043704586732366,"volume":1901.875479793246,"volume_molar":6.6589313065741065,"formula_full":"Na4 Sr24 H68 Pd8 O68","formula_reduced":"NaSr6H17Pd2O17","formula_anonymous":"AB2C6D17E17","energy":-969.43053964,"energy_per_atom":-5.636224067674418,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-922.71453964,"band_gap":1.5143999999999995,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":2.27e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:38:54.805000Z","spacegroup":14},{"id":"mp-1204006","created_at":"2022-09-04T14:46:08.090116Z","structure_string":"Na32 H40 S32 O68\n1.0\n0.000000 -11.390228 0.000000\n-11.570127 0.000000 0.982641\n0.022631 0.000000 -17.565812\nNa H S O\n32 40 32 68\ndirect\n0.357604 0.514103 0.898605 Na\n0.857604 0.485897 0.601395 Na\n0.642396 0.485897 0.101395 Na\n0.142396 0.514103 0.398605 Na\n0.114402 0.510151 0.752380 Na\n0.614402 0.489849 0.747620 Na\n0.885598 0.489849 0.247620 Na\n0.385598 0.510151 0.252380 Na\n0.131717 0.168858 0.754110 Na\n0.631717 0.831142 0.745890 Na\n0.868283 0.831142 0.245890 Na\n0.368283 0.168858 0.254110 Na\n0.127418 0.662167 0.593489 Na\n0.627418 0.337833 0.906511 Na\n0.872582 0.337833 0.406511 Na\n0.372582 0.662167 0.093489 Na\n0.127371 0.342847 0.910435 Na\n0.627371 0.657153 0.589565 Na\n0.872629 0.657153 0.089565 Na\n0.372629 0.342847 0.410435 Na\n0.858240 0.511057 0.894066 Na\n0.358240 0.488943 0.605934 Na\n0.141760 0.488943 0.105934 Na\n0.641760 0.511057 0.394066 Na\n0.899751 0.815228 0.903858 Na\n0.399751 0.184772 0.596142 Na\n0.100249 0.184772 0.096142 Na\n0.600249 0.815228 0.403858 Na\n0.398946 0.824474 0.910106 Na\n0.898946 0.175526 0.589894 Na\n0.601054 0.175526 0.089894 Na\n0.101054 0.824474 0.410106 Na\n0.887913 0.063472 0.882688 H\n0.387913 0.936528 0.617312 H\n0.112087 0.936528 0.117312 H\n0.612087 0.063472 0.382688 H\n0.899837 0.074264 0.972879 H\n0.399837 0.925736 0.527121 H\n0.100163 0.925736 0.027121 H\n0.600163 0.074264 0.472879 H\n0.062539 0.927189 0.722931 H\n0.562539 0.072811 0.777069 H\n0.937461 0.072811 0.277069 H\n0.437461 0.927189 0.222931 H\n0.201008 0.930475 0.722226 H\n0.701008 0.069525 0.777774 H\n0.798992 0.069525 0.277774 H\n0.298992 0.930475 0.222226 H\n0.067976 0.088385 0.903382 H\n0.567976 0.911615 0.596618 H\n0.932024 0.911615 0.096618 H\n0.432024 0.088385 0.403382 H\n0.206975 0.095479 0.905466 H\n0.706975 0.904521 0.594534 H\n0.793025 0.904521 0.094534 H\n0.293025 0.095479 0.405466 H\n0.383195 0.072067 0.880193 H\n0.883195 0.927933 0.619807 H\n0.616805 0.927933 0.119807 H\n0.116805 0.072067 0.380193 H\n0.374318 0.078802 0.970375 H\n0.874318 0.921198 0.529625 H\n0.625682 0.921198 0.029625 H\n0.125682 0.078802 0.470375 H\n0.217713 0.861839 0.536977 H\n0.717713 0.138161 0.963023 H\n0.782287 0.138161 0.463023 H\n0.282287 0.861839 0.036977 H\n0.130938 0.909099 0.602059 H\n0.630938 0.090901 0.897941 H\n0.869062 0.090901 0.397941 H\n0.369062 0.909099 0.102059 H\n0.884838 0.856839 0.738230 S\n0.384838 0.143161 0.761770 S\n0.115162 0.143161 0.261770 S\n0.615162 0.856839 0.238230 S\n0.379538 0.858879 0.736489 S\n0.879538 0.141121 0.763511 S\n0.620462 0.141121 0.263511 S\n0.120462 0.858879 0.236489 S\n0.353869 0.197067 0.085099 S\n0.853869 0.802933 0.414901 S\n0.646131 0.802933 0.914901 S\n0.146131 0.197067 0.585099 S\n0.852456 0.193534 0.078422 S\n0.352456 0.806466 0.421578 S\n0.147544 0.806466 0.921578 S\n0.647544 0.193534 0.578422 S\n0.878742 0.681984 0.732461 S\n0.378742 0.318016 0.767539 S\n0.121258 0.318016 0.267539 S\n0.621258 0.681984 0.232461 S\n0.376522 0.684015 0.735365 S\n0.876522 0.315985 0.764635 S\n0.623478 0.315985 0.264635 S\n0.123478 0.684015 0.235365 S\n0.383738 0.356016 0.048123 S\n0.883738 0.643984 0.451877 S\n0.616262 0.643984 0.951877 S\n0.116262 0.356016 0.548123 S\n0.886932 0.352011 0.044176 S\n0.386932 0.647989 0.455824 S\n0.113068 0.647989 0.955824 S\n0.613068 0.352011 0.544176 S\n0.759590 0.644387 0.704407 O\n0.259590 0.355613 0.795593 O\n0.240410 0.355613 0.295593 O\n0.740410 0.644387 0.204407 O\n0.899787 0.647758 0.810530 O\n0.399787 0.352242 0.689470 O\n0.100213 0.352242 0.189470 O\n0.600213 0.647758 0.310530 O\n0.970358 0.630033 0.679562 O\n0.470358 0.369967 0.820438 O\n0.029642 0.369967 0.320438 O\n0.529642 0.630033 0.179562 O\n0.387162 0.655856 0.815601 O\n0.887162 0.344144 0.684399 O\n0.612838 0.344144 0.184399 O\n0.112838 0.655856 0.315601 O\n0.266480 0.635989 0.699972 O\n0.766480 0.364011 0.800028 O\n0.733520 0.364011 0.300028 O\n0.233520 0.635989 0.199972 O\n0.480299 0.636760 0.690302 O\n0.980299 0.363240 0.809698 O\n0.519701 0.363240 0.309698 O\n0.019701 0.636760 0.190302 O\n0.304484 0.371109 0.982629 O\n0.804484 0.628891 0.517371 O\n0.695516 0.628891 0.017371 O\n0.195516 0.371109 0.482629 O\n0.508957 0.362164 0.024691 O\n0.008957 0.637836 0.475309 O\n0.491043 0.637836 0.975309 O\n0.991043 0.362164 0.524691 O\n0.357551 0.446412 0.111363 O\n0.857551 0.553588 0.388637 O\n0.642449 0.553588 0.888637 O\n0.142449 0.446412 0.611363 O\n0.859343 0.442988 0.107027 O\n0.359343 0.557012 0.392973 O\n0.140657 0.557012 0.892973 O\n0.640657 0.442988 0.607027 O\n0.014561 0.356512 0.024680 O\n0.514561 0.643488 0.475320 O\n0.985439 0.643488 0.975320 O\n0.485439 0.356512 0.524680 O\n0.812828 0.369795 0.976761 O\n0.312828 0.630205 0.523239 O\n0.187172 0.630205 0.023239 O\n0.687172 0.369795 0.476761 O\n0.918321 0.023027 0.925999 O\n0.418321 0.976973 0.574001 O\n0.081679 0.976973 0.074001 O\n0.581679 0.023027 0.425999 O\n0.130423 0.969651 0.703562 O\n0.630423 0.030349 0.796438 O\n0.869577 0.030349 0.296438 O\n0.369577 0.969651 0.203562 O\n0.135220 0.137564 0.891762 O\n0.635220 0.862436 0.608238 O\n0.864780 0.862436 0.108238 O\n0.364780 0.137564 0.391762 O\n0.352507 0.030968 0.923052 O\n0.852507 0.969032 0.576948 O\n0.647493 0.969032 0.076948 O\n0.147493 0.030968 0.423052 O\n0.137098 0.854862 0.555230 O\n0.637098 0.145138 0.944770 O\n0.862902 0.145138 0.444770 O\n0.362902 0.854862 0.055230 O\n","nsites":172,"nelements":4,"elements":["Na","H","S","O"],"chemical_system":"H-Na-O-S","density":2.073290270055871,"density_atomic":0.0743082777313343,"volume":2314.681557038309,"volume_molar":8.104266366895736,"formula_full":"Na32 H40 S32 O68","formula_reduced":"Na8H10S8O17","formula_anonymous":"A8B8C10D17","energy":-916.52084743,"energy_per_atom":-5.328609578081395,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-869.8048474300001,"band_gap":3.8383,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":5.3e-06,"is_theoretical":false,"updated_at":"2021-11-28T01:37:24.274000Z","spacegroup":14},{"id":"mp-684065","created_at":"2022-09-04T14:40:18.524010Z","structure_string":"Ti20 B48 O104\n1.0\n-5.649600 5.649600 11.119863\n5.649600 -5.649600 11.119863\n5.649600 5.649600 -11.119863\nTi B O\n20 48 104\ndirect\n0.758999 0.096963 0.021205 Ti\n0.846963 0.325758 0.837964 Ti\n0.174242 0.653037 0.162036 Ti\n0.903037 0.924242 0.662036 Ti\n0.762206 0.424242 0.021205 Ti\n0.487794 0.008999 0.162036 Ti\n0.258999 0.237794 0.662036 Ti\n0.491001 0.012206 0.837964 Ti\n0.250000 0.250000 0.000000 Ti\n0.262206 0.241001 0.337964 Ti\n0.075758 0.737794 0.978795 Ti\n0.987794 0.825758 0.478795 Ti\n0.403037 0.741001 0.978795 Ti\n0.500000 0.000000 0.500000 Ti\n0.346963 0.508999 0.521205 Ti\n0.000000 0.500000 0.500000 Ti\n0.991001 0.153037 0.478795 Ti\n0.575758 0.596963 0.337964 Ti\n0.674242 0.512206 0.521205 Ti\n0.750000 0.750000 0.000000 Ti\n0.285979 0.946243 0.484655 B\n0.211959 0.523279 0.820094 B\n0.364342 0.691091 0.140036 B\n0.196243 0.035979 0.984655 B\n0.775694 0.635658 0.326750 B\n0.198675 0.714021 0.660264 B\n0.885658 0.525694 0.826750 B\n0.696243 0.711588 0.160264 B\n0.051055 0.191091 0.326750 B\n0.641865 0.453185 0.679906 B\n0.461588 0.801325 0.515345 B\n0.046815 0.858135 0.320094 B\n0.053757 0.538412 0.339736 B\n0.788412 0.803757 0.839736 B\n0.108135 0.796815 0.820094 B\n0.288412 0.448675 0.984655 B\n0.608135 0.788041 0.311320 B\n0.038041 0.358135 0.811320 B\n0.538041 0.726721 0.679906 B\n0.785979 0.301325 0.339736 B\n0.141865 0.461959 0.188680 B\n0.198945 0.025694 0.640036 B\n0.711959 0.891865 0.688680 B\n0.773279 0.961959 0.320094 B\n0.961588 0.446243 0.660264 B\n0.703185 0.391865 0.179906 B\n0.808909 0.135658 0.859964 B\n0.385658 0.558909 0.359964 B\n0.698675 0.038412 0.484655 B\n0.698945 0.058909 0.173250 B\n0.273279 0.953185 0.811320 B\n0.476721 0.296815 0.688680 B\n0.974306 0.614342 0.173250 B\n0.976721 0.288041 0.179906 B\n0.964021 0.948675 0.160264 B\n0.051325 0.211588 0.015345 B\n0.474306 0.301055 0.359964 B\n0.203185 0.023279 0.311320 B\n0.551055 0.224306 0.859964 B\n0.308909 0.448945 0.673250 B\n0.864342 0.724306 0.673250 B\n0.553757 0.214021 0.515345 B\n0.546815 0.226721 0.188680 B\n0.441091 0.801055 0.826750 B\n0.275694 0.948945 0.140036 B\n0.551325 0.535979 0.839736 B\n0.941091 0.114342 0.640036 B\n0.464021 0.303757 0.015345 B\n0.587715 0.110448 0.857390 O\n0.356279 0.335480 0.674922 O\n0.393721 0.914520 0.825078 O\n0.445267 0.263900 0.211390 O\n0.666200 0.002856 0.335470 O\n0.891707 0.755535 0.817363 O\n0.211130 0.742345 0.794557 O\n0.083427 0.552212 0.794557 O\n0.980325 0.003058 0.642610 O\n0.496942 0.519675 0.357390 O\n0.269675 0.412285 0.522734 O\n0.087715 0.230325 0.477266 O\n0.089442 0.568643 0.174922 O\n0.804733 0.516123 0.318633 O\n0.166573 0.461130 0.968785 O\n0.389552 0.912285 0.142610 O\n0.538870 0.507655 0.705443 O\n0.711130 0.916573 0.468785 O\n0.052509 0.233877 0.788610 O\n0.824344 0.141707 0.636172 O\n0.925656 0.108293 0.863828 O\n0.818643 0.839442 0.674922 O\n0.483877 0.802509 0.288610 O\n0.038870 0.333427 0.031215 O\n0.666573 0.697788 0.705443 O\n0.589442 0.414520 0.520799 O\n0.244465 0.061828 0.136172 O\n0.497144 0.833800 0.664530 O\n0.013900 0.302509 0.318633 O\n0.757655 0.288870 0.205443 O\n0.766123 0.554733 0.818633 O\n0.360448 0.337715 0.357390 O\n0.858293 0.494465 0.682637 O\n0.166200 0.830730 0.663344 O\n0.080730 0.916200 0.163344 O\n0.667385 0.330730 0.664530 O\n0.425656 0.561828 0.817363 O\n0.447788 0.242345 0.531215 O\n0.085480 0.910558 0.479201 O\n0.480325 0.837715 0.977266 O\n0.856279 0.181357 0.020799 O\n0.252856 0.416200 0.835470 O\n0.358293 0.675656 0.363828 O\n0.167385 0.502856 0.336656 O\n0.405847 0.905847 0.500000 O\n0.594153 0.094153 0.500000 O\n0.662285 0.019675 0.022734 O\n0.505535 0.188172 0.363828 O\n0.947788 0.416573 0.205443 O\n0.945267 0.733877 0.181367 O\n0.889552 0.746942 0.477266 O\n0.552509 0.763900 0.818633 O\n0.769675 0.246942 0.857390 O\n0.997144 0.332615 0.663344 O\n0.164520 0.143721 0.325078 O\n0.438172 0.255535 0.863828 O\n0.992345 0.961130 0.294557 O\n0.585480 0.106279 0.174922 O\n0.996942 0.639552 0.977266 O\n0.744465 0.608293 0.182637 O\n0.582615 0.747144 0.163344 O\n0.583427 0.788870 0.531215 O\n0.938172 0.074344 0.182637 O\n0.082615 0.919270 0.835470 O\n0.752856 0.917385 0.836656 O\n0.083800 0.247144 0.164530 O\n0.492345 0.197788 0.031215 O\n0.802212 0.833427 0.294557 O\n0.513900 0.195267 0.711390 O\n0.257655 0.052212 0.468785 O\n0.266123 0.447491 0.211390 O\n0.005535 0.641707 0.317363 O\n0.983877 0.695267 0.681367 O\n0.304733 0.986100 0.288610 O\n0.344153 0.344153 0.000000 O\n0.893721 0.068643 0.479201 O\n0.391707 0.574344 0.136172 O\n0.580730 0.417385 0.164530 O\n0.302212 0.007655 0.968785 O\n0.860448 0.503058 0.022734 O\n0.236100 0.054733 0.788610 O\n0.655847 0.655847 0.000000 O\n0.253058 0.730325 0.142610 O\n0.669270 0.333800 0.336656 O\n0.697491 0.016123 0.711390 O\n0.736100 0.947491 0.181367 O\n0.753058 0.610448 0.522734 O\n0.844153 0.844153 0.000000 O\n0.169270 0.832615 0.335470 O\n0.583800 0.419270 0.836656 O\n0.162285 0.139552 0.642610 O\n0.811828 0.175656 0.317363 O\n0.664520 0.339442 0.020799 O\n0.431357 0.606279 0.520799 O\n0.931357 0.410558 0.825078 O\n0.905847 0.405847 0.500000 O\n0.311828 0.994465 0.636172 O\n0.094153 0.594153 0.500000 O\n0.660558 0.681357 0.325078 O\n0.160558 0.835480 0.979201 O\n0.197491 0.486100 0.681367 O\n0.318643 0.643721 0.979201 O\n0.155847 0.155847 0.000000 O\n0.324344 0.688172 0.682637 O\n","nsites":172,"nelements":3,"elements":["Ti","B","O"],"chemical_system":"B-O-Ti","density":3.672927473986894,"density_atomic":0.12115284541398912,"volume":1419.6942664636726,"volume_molar":4.970696923726269,"formula_full":"Ti20 B48 O104","formula_reduced":"Ti5(B6O13)2","formula_anonymous":"A5B12C26","energy":-1499.19536635,"energy_per_atom":-8.71625212994186,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1427.74736635,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.1841155,"is_theoretical":false,"updated_at":"2021-11-28T01:35:03.785000Z","spacegroup":142},{"id":"mp-1215155","created_at":"2022-09-04T14:39:36.121711Z","structure_string":"Ba84 Cd16 Bi72\n1.0\n-9.423115 -9.851126 0.000000\n-9.423115 9.851126 -0.000000\n0.000000 0.000000 -38.413990\nBa Cd Bi\n84 16 72\ndirect\n0.730574 0.269426 0.796896 Ba\n0.269426 0.730574 0.203104 Ba\n0.769426 0.230574 0.296896 Ba\n0.230574 0.769426 0.703104 Ba\n0.411918 0.940300 0.870585 Ba\n0.588082 0.059700 0.129415 Ba\n0.088082 0.559700 0.370585 Ba\n0.559700 0.088082 0.629415 Ba\n0.911918 0.440300 0.629415 Ba\n0.440300 0.911918 0.370585 Ba\n0.940300 0.411918 0.129415 Ba\n0.059700 0.588082 0.870585 Ba\n0.392353 0.267540 0.829128 Ba\n0.607647 0.732460 0.170872 Ba\n0.107647 0.232460 0.329128 Ba\n0.232460 0.107647 0.670872 Ba\n0.892353 0.767540 0.670872 Ba\n0.767540 0.892353 0.329128 Ba\n0.267540 0.392353 0.170872 Ba\n0.732460 0.607647 0.829128 Ba\n0.425044 0.325992 0.940108 Ba\n0.574956 0.674008 0.059892 Ba\n0.074956 0.174008 0.440108 Ba\n0.174008 0.074956 0.559892 Ba\n0.925044 0.825992 0.559892 Ba\n0.825992 0.925044 0.440108 Ba\n0.325992 0.425044 0.059892 Ba\n0.674008 0.574956 0.940108 Ba\n0.741637 0.936117 0.822521 Ba\n0.258363 0.063883 0.177479 Ba\n0.758363 0.563883 0.322521 Ba\n0.563883 0.758363 0.677479 Ba\n0.241637 0.436117 0.677479 Ba\n0.436117 0.241637 0.322521 Ba\n0.936117 0.741637 0.177479 Ba\n0.063883 0.258363 0.822521 Ba\n0.502055 0.825478 0.967763 Ba\n0.497945 0.174522 0.032237 Ba\n0.997945 0.674522 0.467763 Ba\n0.674522 0.997945 0.532237 Ba\n0.002055 0.325478 0.532237 Ba\n0.325478 0.002055 0.467763 Ba\n0.825478 0.502055 0.032237 Ba\n0.174522 0.497945 0.967763 Ba\n0.756625 0.936819 0.924686 Ba\n0.243375 0.063181 0.075314 Ba\n0.743375 0.563181 0.424686 Ba\n0.563181 0.743375 0.575314 Ba\n0.256625 0.436819 0.575314 Ba\n0.436819 0.256625 0.424686 Ba\n0.936819 0.756625 0.075314 Ba\n0.063181 0.243375 0.924686 Ba\n0.225153 0.010739 0.961440 Ba\n0.774847 0.989261 0.038560 Ba\n0.274847 0.489261 0.461440 Ba\n0.489261 0.274847 0.538560 Ba\n0.725153 0.510739 0.538560 Ba\n0.510739 0.725153 0.461440 Ba\n0.010739 0.225153 0.038560 Ba\n0.989261 0.774847 0.961440 Ba\n0.729042 0.008036 0.719130 Ba\n0.270958 0.991964 0.280870 Ba\n0.770958 0.491964 0.219130 Ba\n0.491964 0.770958 0.780870 Ba\n0.229042 0.508036 0.780870 Ba\n0.508036 0.229042 0.219130 Ba\n0.008036 0.729042 0.280870 Ba\n0.991964 0.270958 0.719130 Ba\n0.894400 0.105600 0.622044 Ba\n0.105600 0.894400 0.377956 Ba\n0.605600 0.394400 0.122044 Ba\n0.394400 0.605600 0.877956 Ba\n0.743587 0.256413 0.957974 Ba\n0.256413 0.743587 0.042026 Ba\n0.756413 0.243587 0.457974 Ba\n0.243587 0.756413 0.542026 Ba\n0.486100 0.271823 0.722273 Ba\n0.513900 0.728177 0.277727 Ba\n0.013900 0.228177 0.222273 Ba\n0.228177 0.013900 0.777727 Ba\n0.986100 0.771823 0.777727 Ba\n0.771823 0.986100 0.222273 Ba\n0.271823 0.486100 0.277727 Ba\n0.728177 0.513900 0.722273 Ba\n0.991837 0.008163 0.854109 Cd\n0.008163 0.991837 0.145891 Cd\n0.508163 0.491837 0.354109 Cd\n0.491837 0.508163 0.645891 Cd\n0.608571 0.150489 0.873087 Cd\n0.391429 0.849511 0.126913 Cd\n0.891429 0.349511 0.373087 Cd\n0.349511 0.891429 0.626913 Cd\n0.108571 0.650489 0.626913 Cd\n0.650489 0.108571 0.373087 Cd\n0.150489 0.608571 0.126913 Cd\n0.849511 0.391429 0.873087 Cd\n0.648533 0.351467 0.626721 Cd\n0.351467 0.648533 0.373279 Cd\n0.851467 0.148533 0.126721 Cd\n0.148533 0.851467 0.873279 Cd\n0.595833 0.770757 0.878553 Bi\n0.404167 0.229243 0.121447 Bi\n0.904167 0.729243 0.378553 Bi\n0.729243 0.904167 0.621447 Bi\n0.095833 0.270757 0.621447 Bi\n0.270757 0.095833 0.378553 Bi\n0.770757 0.595833 0.121447 Bi\n0.229243 0.404167 0.878553 Bi\n0.532287 0.079766 0.944326 Bi\n0.467713 0.920234 0.055674 Bi\n0.967713 0.420234 0.444326 Bi\n0.420234 0.967713 0.555674 Bi\n0.032287 0.579766 0.555674 Bi\n0.579766 0.032287 0.444326 Bi\n0.079766 0.532287 0.055674 Bi\n0.920234 0.467713 0.944326 Bi\n0.748585 0.251415 0.560874 Bi\n0.251415 0.748585 0.439126 Bi\n0.751415 0.248585 0.060874 Bi\n0.248585 0.751415 0.939126 Bi\n0.532946 0.068678 0.797649 Bi\n0.467054 0.931322 0.202351 Bi\n0.967054 0.431322 0.297649 Bi\n0.431322 0.967054 0.702351 Bi\n0.032946 0.568678 0.702351 Bi\n0.568678 0.032946 0.297649 Bi\n0.068678 0.532946 0.202351 Bi\n0.931322 0.467054 0.797649 Bi\n0.925035 0.074965 0.515280 Bi\n0.074965 0.925035 0.484720 Bi\n0.574965 0.425035 0.015280 Bi\n0.425035 0.574965 0.984720 Bi\n0.745057 0.254943 0.690305 Bi\n0.254943 0.745057 0.309695 Bi\n0.754943 0.245057 0.190305 Bi\n0.245057 0.754943 0.809695 Bi\n0.200080 0.078143 0.870657 Bi\n0.799920 0.921857 0.129342 Bi\n0.299920 0.421857 0.370657 Bi\n0.421857 0.299920 0.629343 Bi\n0.700080 0.578143 0.629343 Bi\n0.578143 0.700080 0.370657 Bi\n0.078143 0.200080 0.129342 Bi\n0.921857 0.799920 0.870657 Bi\n0.840320 0.159680 0.875820 Bi\n0.159680 0.840320 0.124180 Bi\n0.659680 0.340320 0.375820 Bi\n0.340320 0.659680 0.624180 Bi\n0.526469 0.473531 0.790477 Bi\n0.473531 0.526469 0.209523 Bi\n0.973531 0.026469 0.290477 Bi\n0.026469 0.973531 0.709523 Bi\n0.936501 0.063499 0.777328 Bi\n0.063499 0.936501 0.222672 Bi\n0.563499 0.436501 0.277328 Bi\n0.436501 0.563499 0.722672 Bi\n0.737684 0.762316 0.750000 Bi\n0.262316 0.237684 0.250000 Bi\n0.762316 0.737684 0.250000 Bi\n0.237684 0.262316 0.750000 Bi\n0.952263 0.047737 0.968773 Bi\n0.047737 0.952263 0.031227 Bi\n0.547737 0.452263 0.468773 Bi\n0.452263 0.547737 0.531227 Bi\n0.753608 0.753608 -0.000000 Bi\n0.246392 0.246392 -0.000000 Bi\n0.746392 0.746392 0.500000 Bi\n0.253608 0.253608 0.500000 Bi\n0.617142 0.382858 0.875311 Bi\n0.382858 0.617142 0.124689 Bi\n0.882858 0.117142 0.375311 Bi\n0.117142 0.882858 0.624689 Bi\n","nsites":172,"nelements":3,"elements":["Ba","Cd","Bi"],"chemical_system":"Ba-Bi-Cd","density":6.608020661817983,"density_atomic":0.024117298964820257,"volume":7131.810251674337,"volume_molar":24.97021233092668,"formula_full":"Ba84 Cd16 Bi72","formula_reduced":"Ba21(Cd2Bi9)2","formula_anonymous":"A4B18C21","energy":-603.42408871,"energy_per_atom":-3.5082795855232556,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-603.42408871,"band_gap":0.3148999999999997,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0013014,"is_theoretical":true,"updated_at":"2021-11-28T01:34:29.653000Z","spacegroup":64},{"id":"mp-684034","created_at":"2022-09-04T14:47:36.713791Z","structure_string":"Ba84 Cd16 Sb72\n1.0\n9.231220 -9.668858 0.000000\n9.231220 9.668858 0.000000\n0.000000 0.000000 37.836663\nBa Cd Sb\n84 16 72\ndirect\n0.895485 0.104515 0.377817 Ba\n0.767514 0.892671 0.670191 Ba\n0.563534 0.757750 0.322922 Ba\n0.392671 0.267514 0.170191 Ba\n0.063459 0.242024 0.075659 Ba\n0.323068 0.001700 0.531447 Ba\n0.498300 0.176932 0.968553 Ba\n0.936541 0.757976 0.924341 Ba\n0.485484 0.269490 0.277494 Ba\n0.267514 0.392671 0.829809 Ba\n0.104515 0.895485 0.622183 Ba\n0.755642 0.244358 0.542465 Ba\n0.411710 0.939926 0.129098 Ba\n0.924546 0.824401 0.439281 Ba\n0.242250 0.436466 0.322922 Ba\n0.269007 0.730993 0.796102 Ba\n0.007319 0.729803 0.718704 Ba\n0.255642 0.744358 0.957535 Ba\n0.988092 0.773101 0.039078 Ba\n0.604515 0.395485 0.877817 Ba\n0.742024 0.563459 0.575659 Ba\n0.560074 0.088290 0.370902 Ba\n0.730510 0.514516 0.277494 Ba\n0.270197 0.992681 0.718704 Ba\n0.324401 0.424546 0.939281 Ba\n0.063534 0.257750 0.177078 Ba\n0.742250 0.936466 0.177078 Ba\n0.892671 0.767514 0.329809 Ba\n0.436541 0.257976 0.575659 Ba\n0.985484 0.769490 0.222506 Ba\n0.769007 0.230993 0.703898 Ba\n0.936466 0.742250 0.822922 Ba\n0.726899 0.511908 0.460922 Ba\n0.730993 0.269007 0.203898 Ba\n0.770197 0.492681 0.781296 Ba\n0.436466 0.242250 0.677078 Ba\n0.773101 0.988092 0.960922 Ba\n0.607329 0.732486 0.829809 Ba\n0.514516 0.730510 0.722506 Ba\n0.488092 0.273101 0.460922 Ba\n0.257750 0.063534 0.822922 Ba\n0.232486 0.107329 0.329809 Ba\n0.269490 0.485484 0.722506 Ba\n0.998300 0.676932 0.531447 Ba\n0.176932 0.498300 0.031447 Ba\n0.911710 0.439926 0.370902 Ba\n0.563459 0.742024 0.424341 Ba\n0.244358 0.755642 0.457535 Ba\n0.939926 0.411710 0.870902 Ba\n0.823068 0.501700 0.968553 Ba\n0.011908 0.226899 0.960922 Ba\n0.395485 0.604515 0.122183 Ba\n0.744358 0.255642 0.042465 Ba\n0.757976 0.936541 0.075659 Ba\n0.757750 0.563534 0.677078 Ba\n0.175599 0.075454 0.439281 Ba\n0.107329 0.232486 0.670191 Ba\n0.424546 0.324401 0.060719 Ba\n0.732486 0.607329 0.170191 Ba\n0.242024 0.063459 0.924341 Ba\n0.230993 0.769007 0.296102 Ba\n0.014516 0.230510 0.777494 Ba\n0.001700 0.323068 0.468553 Ba\n0.501700 0.823068 0.031447 Ba\n0.273101 0.488092 0.539078 Ba\n0.824401 0.924546 0.560719 Ba\n0.229803 0.507319 0.218704 Ba\n0.439926 0.911710 0.629098 Ba\n0.230510 0.014516 0.222506 Ba\n0.676932 0.998300 0.468553 Ba\n0.729803 0.007319 0.281296 Ba\n0.507319 0.229803 0.781296 Ba\n0.575454 0.675599 0.939281 Ba\n0.075454 0.175599 0.560719 Ba\n0.675599 0.575454 0.060719 Ba\n0.588290 0.060074 0.870902 Ba\n0.226899 0.011908 0.039078 Ba\n0.511908 0.726899 0.539078 Ba\n0.769490 0.985484 0.777494 Ba\n0.492681 0.770197 0.218704 Ba\n0.992681 0.270197 0.281296 Ba\n0.060074 0.588290 0.129098 Ba\n0.088290 0.560074 0.629098 Ba\n0.257976 0.436541 0.424341 Ba\n0.611394 0.152357 0.126928 Cd\n0.347643 0.888606 0.373072 Cd\n0.490375 0.509625 0.354389 Cd\n0.509625 0.490375 0.645611 Cd\n0.009625 0.990375 0.854389 Cd\n0.888606 0.347643 0.626928 Cd\n0.648478 0.351522 0.373071 Cd\n0.148478 0.851522 0.126929 Cd\n0.152357 0.611394 0.873072 Cd\n0.652357 0.111394 0.626928 Cd\n0.851522 0.148478 0.873071 Cd\n0.388606 0.847643 0.873072 Cd\n0.111394 0.652357 0.373072 Cd\n0.847643 0.388606 0.126928 Cd\n0.990375 0.009625 0.145611 Cd\n0.351522 0.648478 0.626929 Cd\n0.379226 0.620774 0.876228 Sb\n0.466553 0.920751 0.942601 Sb\n0.535239 0.071146 0.200929 Sb\n0.257223 0.742777 0.689376 Sb\n0.022451 0.977549 0.288369 Sb\n0.754444 0.754444 0.000000 Sb\n0.254698 0.745302 0.563481 Sb\n0.197361 0.075210 0.130024 Sb\n0.533447 0.079249 0.057399 Sb\n0.420751 0.966553 0.442601 Sb\n0.245556 0.245556 0.000000 Sb\n0.242777 0.757223 0.189376 Sb\n0.594157 0.769837 0.121776 Sb\n0.754698 0.245302 0.936519 Sb\n0.069564 0.930436 0.515937 Sb\n0.736676 0.763324 0.250000 Sb\n0.966553 0.420751 0.557399 Sb\n0.245302 0.754698 0.063481 Sb\n0.120774 0.879226 0.376228 Sb\n0.236676 0.263324 0.250000 Sb\n0.424790 0.302639 0.369976 Sb\n0.571146 0.035239 0.700929 Sb\n0.230163 0.405843 0.121776 Sb\n0.697361 0.575210 0.369976 Sb\n0.075210 0.197361 0.869976 Sb\n0.924790 0.802639 0.130024 Sb\n0.079249 0.533447 0.942601 Sb\n0.035239 0.571146 0.299071 Sb\n0.454840 0.545160 0.470046 Sb\n0.954840 0.045160 0.029954 Sb\n0.769837 0.594157 0.878224 Sb\n0.545160 0.454840 0.529954 Sb\n0.930436 0.069564 0.484063 Sb\n0.159380 0.840620 0.874840 Sb\n0.579249 0.033447 0.557399 Sb\n0.964761 0.428854 0.700929 Sb\n0.939235 0.060765 0.223112 Sb\n0.757223 0.242777 0.810624 Sb\n0.340620 0.659380 0.374840 Sb\n0.840620 0.159380 0.125160 Sb\n0.060765 0.939235 0.776888 Sb\n0.405843 0.230163 0.878224 Sb\n0.905843 0.730163 0.621776 Sb\n0.522451 0.477549 0.211631 Sb\n0.928854 0.464761 0.200929 Sb\n0.620774 0.379226 0.123772 Sb\n0.745302 0.254698 0.436519 Sb\n0.263324 0.236676 0.750000 Sb\n0.254444 0.254444 0.500000 Sb\n0.045160 0.954840 0.970046 Sb\n0.094157 0.269837 0.378224 Sb\n0.430436 0.569564 0.015937 Sb\n0.742777 0.257223 0.310624 Sb\n0.763324 0.736676 0.750000 Sb\n0.071146 0.535239 0.799071 Sb\n0.269837 0.094157 0.621776 Sb\n0.569564 0.430436 0.984063 Sb\n0.560765 0.439235 0.723112 Sb\n0.920751 0.466553 0.057399 Sb\n0.745556 0.745556 0.500000 Sb\n0.977549 0.022451 0.711631 Sb\n0.428854 0.964761 0.299071 Sb\n0.477549 0.522451 0.788369 Sb\n0.302639 0.424790 0.630024 Sb\n0.033447 0.579249 0.442601 Sb\n0.879226 0.120774 0.623772 Sb\n0.659380 0.340620 0.625160 Sb\n0.730163 0.905843 0.378224 Sb\n0.575210 0.697361 0.630024 Sb\n0.464761 0.928854 0.799071 Sb\n0.439235 0.560765 0.276888 Sb\n0.802639 0.924790 0.869976 Sb\n","nsites":172,"nelements":3,"elements":["Ba","Cd","Sb"],"chemical_system":"Ba-Cd-Sb","density":5.43349508591745,"density_atomic":0.025465449180150528,"volume":6754.249602401213,"volume_molar":23.64828013595008,"formula_full":"Ba84 Cd16 Sb72","formula_reduced":"Ba21(Cd2Sb9)2","formula_anonymous":"A4B18C21","energy":-655.43906706,"energy_per_atom":-3.8106922503488367,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-641.61506706,"band_gap":0.7307000000000001,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0011509,"is_theoretical":false,"updated_at":"2021-11-28T01:38:14.906000Z","spacegroup":64},{"id":"mp-686128","created_at":"2022-09-04T14:45:13.400265Z","structure_string":"Bi30 Ru32 O110\n1.0\n6.337399 0.011499 3.678204\n2.123407 6.006669 3.678031\n0.099143 0.068155 58.679951\nBi Ru O\n30 32 110\ndirect\n0.461375 0.501092 0.004562 Bi\n0.474390 0.511214 0.064333 Bi\n0.474451 0.999705 0.064334 Bi\n0.501069 0.501736 0.124420 Bi\n0.507564 0.505327 0.185911 Bi\n0.507579 -0.000156 0.185906 Bi\n0.523150 0.500029 0.247090 Bi\n0.501998 0.500802 0.311701 Bi\n0.502487 0.501161 0.374392 Bi\n0.502041 0.003509 0.311705 Bi\n0.005023 0.507213 0.310064 Bi\n0.501123 0.500177 0.437250 Bi\n0.000122 0.500197 0.562435 Bi\n0.500095 0.500272 0.499917 Bi\n0.501132 0.000616 0.437254 Bi\n0.500297 0.000132 0.562428 Bi\n0.000780 0.501210 0.437089 Bi\n0.500303 0.500138 0.562430 Bi\n0.000049 0.499930 0.687513 Bi\n0.500052 0.500087 0.624973 Bi\n0.499814 0.000023 0.687527 Bi\n0.499792 0.499945 0.687527 Bi\n0.998927 0.498454 0.813032 Bi\n0.499926 0.499872 0.750043 Bi\n0.498337 0.999130 0.812906 Bi\n0.498364 0.499354 0.812911 Bi\n0.496349 0.498333 0.875878 Bi\n0.493778 0.994058 0.939441 Bi\n0.493749 0.496673 0.939445 Bi\n0.991817 0.489626 0.941119 Bi\n0.994301 0.998205 0.001146 Ru\n0.501711 0.997932 0.000300 Ru\n0.999493 0.998537 0.125461 Ru\n0.996109 0.003255 0.062181 Ru\n0.503162 0.999524 0.124713 Ru\n0.005749 0.002349 0.248970 Ru\n0.994293 0.498376 0.001144 Ru\n0.001649 0.999565 0.312400 Ru\n0.503267 0.000441 0.249469 Ru\n0.999516 0.498284 0.125458 Ru\n0.000015 0.000284 0.499949 Ru\n0.999488 -0.000110 0.187595 Ru\n0.005755 0.500126 0.248970 Ru\n0.500006 0.000039 0.499987 Ru\n-0.000153 -0.000059 0.625047 Ru\n0.500038 0.001011 0.374742 Ru\n0.000793 0.000066 0.437379 Ru\n0.000425 0.500438 0.374704 Ru\n0.999748 0.999882 0.687565 Ru\n0.499812 -0.000109 0.625051 Ru\n0.000447 0.001507 0.374703 Ru\n0.000093 0.000022 0.562481 Ru\n0.000010 0.500086 0.499949 Ru\n-0.000153 0.499840 0.625048 Ru\n0.499996 0.999758 0.750060 Ru\n0.500402 0.998691 0.875282 Ru\n0.999762 0.499985 0.750077 Ru\n0.999231 0.999908 0.812625 Ru\n0.999751 0.999678 0.750077 Ru\n0.999062 0.998466 0.875317 Ru\n0.999036 0.499975 0.875318 Ru\n0.998915 0.001022 0.937381 Ru\n0.094281 0.058781 0.084093 O\n0.088616 0.684261 0.005359 O\n0.669635 0.074534 0.009991 O\n0.094277 0.674181 0.084092 O\n0.336505 0.331024 0.114484 O\n0.085962 0.050474 0.210038 O\n0.337389 0.913927 0.041842 O\n0.084178 0.682680 0.131302 O\n0.669626 0.675922 0.009990 O\n0.675108 0.073247 0.084796 O\n0.672090 0.077026 0.134486 O\n0.921649 0.313530 0.039371 O\n0.600935 0.633350 0.079045 O\n0.336495 0.916570 0.114485 O\n0.085967 0.683248 0.210042 O\n0.332121 0.921890 0.165514 O\n0.338303 0.330713 0.238868 O\n0.078285 0.074165 0.334080 O\n0.087290 0.665468 0.260219 O\n0.913706 0.322095 0.117761 O\n0.671332 0.077705 0.209153 O\n0.672122 0.674985 0.134483 O\n0.921643 0.949834 0.039371 O\n0.909755 0.322110 0.165307 O\n0.625311 0.644290 0.198271 O\n0.384883 0.382539 0.293756 O\n0.078307 0.674906 0.334078 O\n0.674347 0.079440 0.259222 O\n0.338283 0.920051 0.238867 O\n0.329679 0.328712 0.364851 O\n0.078030 0.077728 0.458938 O\n0.080197 0.670306 0.384901 O\n0.329169 0.923496 0.290481 O\n0.669227 0.081870 0.333376 O\n0.926409 0.309487 0.244326 O\n0.909722 0.945675 0.165310 O\n0.674359 0.672436 0.259220 O\n0.626830 0.628305 0.327071 O\n0.670069 0.079949 0.384767 O\n0.377001 0.376146 0.421332 O\n0.920863 0.334330 0.291271 O\n0.329646 0.922846 0.364853 O\n0.078046 0.672714 0.458938 O\n0.078633 0.079008 0.583877 O\n0.329055 0.328340 0.490159 O\n0.329854 0.921269 0.415955 O\n0.078577 0.671239 0.509867 O\n0.671034 0.079337 0.458780 O\n0.670046 0.671843 0.384765 O\n0.920653 0.324492 0.366296 O\n0.920854 0.914618 0.291271 O\n0.329034 0.921360 0.490158 O\n0.921041 0.330594 0.416133 O\n0.670391 0.079338 0.509896 O\n0.375541 0.374729 0.546874 O\n0.078634 0.671333 0.583877 O\n0.624799 0.625598 0.453001 O\n0.078956 0.079578 0.708868 O\n0.329493 0.328837 0.615136 O\n0.329875 0.920519 0.541139 O\n0.078789 0.671087 0.634880 O\n0.670550 0.079314 0.583849 O\n0.921606 0.327720 0.490367 O\n0.921032 0.919341 0.416131 O\n0.670378 0.671070 0.509897 O\n0.375436 0.374573 0.671925 O\n0.624421 0.625267 0.578133 O\n0.329495 0.920596 0.615133 O\n0.078971 0.670514 0.708863 O\n0.921234 0.329263 0.541125 O\n0.670389 0.079365 0.634899 O\n0.079852 0.081691 0.833784 O\n0.330037 0.329391 0.740054 O\n0.078739 0.672064 0.759645 O\n0.329259 0.920688 0.666175 O\n0.921144 0.328758 0.615168 O\n0.669765 0.079704 0.708850 O\n0.670381 0.671047 0.634898 O\n0.921245 0.920529 0.541122 O\n0.079845 0.668192 0.833780 O\n0.671058 0.079012 0.759767 O\n0.624342 0.625160 0.703169 O\n0.330017 0.920189 0.740054 O\n0.374817 0.374056 0.797135 O\n0.921316 0.328539 0.666155 O\n0.330553 0.329057 0.865207 O\n0.081017 0.085098 0.958768 O\n0.329081 0.920602 0.791221 O\n0.079855 0.676078 0.883502 O\n0.668547 0.079971 0.833935 O\n0.920948 0.329111 0.740106 O\n0.671034 0.671812 0.759764 O\n0.921321 0.920913 0.666155 O\n0.921833 0.327572 0.791076 O\n0.621047 0.621990 0.829383 O\n0.369333 0.368371 0.924241 O\n0.330543 0.918764 0.865207 O\n0.081001 0.663776 0.958770 O\n0.671754 0.077119 0.884787 O\n0.330341 0.330175 0.990763 O\n0.330093 0.918654 0.916579 O\n0.918918 0.329753 0.865197 O\n0.668352 0.079262 0.959137 O\n0.921850 0.921991 0.791075 O\n0.671730 0.672862 0.884784 O\n0.603305 0.607161 0.960300 O\n0.922887 0.324306 0.915854 O\n0.330345 0.913342 0.990763 O\n0.922902 0.925972 0.915855 O\n0.915510 0.333345 0.989724 O\n","nsites":172,"nelements":3,"elements":["Bi","Ru","O"],"chemical_system":"Bi-O-Ru","density":8.390758813418225,"density_atomic":0.07716207676767685,"volume":2229.0742707439763,"volume_molar":7.8045343156480085,"formula_full":"Bi30 Ru32 O110","formula_reduced":"Bi15Ru16O55","formula_anonymous":"A15B16C55","energy":-1222.07008075,"energy_per_atom":-7.1050586090116274,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1146.50008075,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.3871118,"is_theoretical":true,"updated_at":"2021-11-28T01:36:58.985000Z","spacegroup":8},{"id":"mp-1208787","created_at":"2022-09-04T14:44:06.659883Z","structure_string":"Ti6 C140 Cl26\n1.0\n10.365653 -0.004700 0.163273\n2.536484 13.752245 0.925974\n-0.011381 0.016691 16.904443\nTi C Cl\n6 140 26\ndirect\n0.071832 0.770939 0.131318 Ti\n0.928168 0.229061 0.868682 Ti\n0.073657 0.784572 0.363122 Ti\n0.926343 0.215428 0.636878 Ti\n0.188724 0.343141 0.736919 Ti\n0.811276 0.656859 0.263082 Ti\n0.264366 0.053596 0.139269 C\n0.735634 0.946404 0.860731 C\n0.401232 0.217835 0.494611 C\n0.598768 0.782165 0.505389 C\n0.148623 0.217657 0.095519 C\n0.851377 0.782343 0.904481 C\n0.470166 0.187281 0.009859 C\n0.529834 0.812719 0.990141 C\n0.175486 0.436931 0.197579 C\n0.824514 0.563069 0.802421 C\n0.779682 0.197225 0.206292 C\n0.220318 0.802775 0.793708 C\n0.588574 0.285508 0.465071 C\n0.411426 0.714492 0.534929 C\n0.741887 0.303619 0.203549 C\n0.258113 0.696381 0.796451 C\n0.522872 0.464436 0.221819 C\n0.477128 0.535564 0.778181 C\n0.695845 0.048924 0.375861 C\n0.304155 0.951076 0.624139 C\n0.563133 0.431608 0.145739 C\n0.436867 0.568392 0.854261 C\n0.115193 0.157320 0.225691 C\n0.884807 0.842680 0.774309 C\n0.488634 0.015389 0.112036 C\n0.511366 0.984611 0.887964 C\n0.591580 0.141847 0.041522 C\n0.408420 0.858153 0.958478 C\n0.739207 0.295514 0.351668 C\n0.260793 0.704486 0.648332 C\n0.717199 0.135108 0.413457 C\n0.282801 0.864892 0.586543 C\n0.099625 0.298990 0.142918 C\n0.900375 0.701010 0.857082 C\n0.372350 0.389047 0.442002 C\n0.627650 0.610953 0.557998 C\n0.243464 0.380778 0.412324 C\n0.756536 0.619222 0.587677 C\n0.096744 0.314589 0.289817 C\n0.903256 0.685411 0.710183 C\n0.624100 0.179512 0.467461 C\n0.375900 0.820488 0.532539 C\n0.363008 0.061840 0.078902 C\n0.636992 0.938160 0.921098 C\n0.532135 0.021607 0.807864 C\n0.467865 0.978393 0.192135 C\n0.245297 0.394741 0.069775 C\n0.754703 0.605259 0.930225 C\n0.126479 0.258910 0.362838 C\n0.873521 0.741090 0.637162 C\n0.585420 0.008524 0.393808 C\n0.414580 0.991476 0.606192 C\n0.293535 0.316504 0.024128 C\n0.706465 0.683496 0.975872 C\n0.679936 0.199427 0.072136 C\n0.320064 0.800573 0.927864 C\n0.484640 0.022626 0.668300 C\n0.515360 0.977374 0.331700 C\n0.790720 0.144755 0.281680 C\n0.209280 0.855245 0.718320 C\n0.196392 0.293563 0.425260 C\n0.803608 0.706437 0.574740 C\n0.147232 0.385596 0.130387 C\n0.852768 0.614404 0.869613 C\n0.623795 0.998539 0.651471 C\n0.376205 0.001461 0.348529 C\n0.358784 0.047667 0.421212 C\n0.641216 0.952333 0.578788 C\n0.163246 0.154767 0.365385 C\n0.836754 0.845233 0.634615 C\n0.291623 0.477580 0.179140 C\n0.708377 0.522420 0.820860 C\n0.610147 0.429546 0.285371 C\n0.389853 0.570454 0.714629 C\n0.222853 0.434995 0.337224 C\n0.777147 0.565005 0.662776 C\n0.509051 0.140167 0.486316 C\n0.490949 0.859833 0.513684 C\n0.159195 0.130159 0.147422 C\n0.840805 0.869841 0.852578 C\n0.644780 0.342137 0.408542 C\n0.355220 0.657863 0.591458 C\n0.644378 0.300423 0.069544 C\n0.355622 0.699577 0.930456 C\n0.744370 0.147238 0.141658 C\n0.255630 0.852762 0.858342 C\n0.469314 0.428523 0.084457 C\n0.530686 0.571477 0.915543 C\n0.681425 0.015761 0.232824 C\n0.318575 0.984239 0.767176 C\n0.741828 0.055353 0.294783 C\n0.258172 0.944647 0.705217 C\n0.436667 0.024893 0.748180 C\n0.563333 0.975107 0.251820 C\n0.147296 0.405561 0.276366 C\n0.852704 0.594439 0.723634 C\n0.564870 0.424961 0.366504 C\n0.435130 0.575039 0.633496 C\n0.170953 0.103545 0.295127 C\n0.829047 0.896455 0.704873 C\n0.774954 0.194141 0.354658 C\n0.225046 0.805859 0.645342 C\n0.519323 0.347716 0.036268 C\n0.480677 0.652284 0.963732 C\n0.449363 0.309518 0.482203 C\n0.550637 0.690482 0.517797 C\n0.334946 0.451331 0.100995 C\n0.665054 0.548669 0.899005 C\n0.338673 0.476547 0.318679 C\n0.661327 0.523453 0.681321 C\n0.078586 0.261640 0.223036 C\n0.921414 0.738360 0.776964 C\n0.695775 0.057499 0.154817 C\n0.304225 0.942501 0.845183 C\n0.671762 0.352301 0.136724 C\n0.328238 0.647699 0.863276 C\n0.381801 0.488568 0.239125 C\n0.618199 0.511432 0.760875 C\n0.430616 0.448326 0.383048 C\n0.569384 0.551674 0.616952 C\n0.491586 0.041080 0.462006 C\n0.508414 0.958920 0.537994 C\n0.275736 0.211060 0.467144 C\n0.724264 0.788940 0.532856 C\n0.353489 0.146470 0.028801 C\n0.646511 0.853530 0.971199 C\n0.244476 0.225975 0.037476 C\n0.755524 0.774025 0.962524 C\n0.718410 0.349791 0.276547 C\n0.281590 0.650209 0.723453 C\n0.255564 0.124648 0.429488 C\n0.744436 0.875352 0.570512 C\n0.600938 0.054566 0.093685 C\n0.399062 0.945434 0.906315 C\n0.433195 0.292549 0.006934 C\n0.566805 0.707451 0.993066 C\n0.671373 0.997636 0.790962 C\n0.328627 0.002364 0.209038 C\n0.281727 0.023821 0.286141 C\n0.718273 0.976179 0.713859 C\n0.036826 0.915371 0.432829 Cl\n0.963174 0.084629 0.567171 Cl\n0.154447 0.448573 0.630622 Cl\n0.845553 0.551427 0.369378 Cl\n0.160492 0.454652 0.826804 Cl\n0.839508 0.545348 0.173196 Cl\n0.290636 0.764944 0.347356 Cl\n0.709364 0.235056 0.652644 Cl\n0.045339 0.889907 0.237227 Cl\n0.954661 0.110093 0.762773 Cl\n0.064914 0.658050 0.258933 Cl\n0.935086 0.341950 0.741067 Cl\n0.404547 0.302174 0.735225 Cl\n0.595453 0.697826 0.264775 Cl\n0.036129 0.891850 0.039689 Cl\n0.963871 0.108150 0.960311 Cl\n0.081025 0.666312 0.459181 Cl\n0.918975 0.333688 0.540819 Cl\n0.171728 0.216987 0.845459 Cl\n0.828272 0.783013 0.154541 Cl\n0.069268 0.646757 0.055651 Cl\n0.930732 0.353243 0.944349 Cl\n0.289178 0.750186 0.142798 Cl\n0.710822 0.249814 0.857202 Cl\n0.167794 0.208586 0.650614 Cl\n0.832206 0.791414 0.349386 Cl\n","nsites":172,"nelements":3,"elements":["Ti","C","Cl"],"chemical_system":"C-Cl-Ti","density":1.9917477085735578,"density_atomic":0.0713746525985041,"volume":2409.8190847601386,"volume_molar":8.437366124744143,"formula_full":"Ti6 C140 Cl26","formula_reduced":"Ti3C70Cl13","formula_anonymous":"A3B13C70","energy":-1401.7396379399995,"energy_per_atom":-8.149649057790695,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1385.77563794,"band_gap":0.6283999999999998,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0005876,"is_theoretical":true,"updated_at":"2021-11-28T01:36:29.503000Z","spacegroup":2},{"id":"mp-1204985","created_at":"2022-09-04T14:44:07.753016Z","structure_string":"V20 H72 N12 O68\n1.0\n10.422594 0.000000 0.000000\n3.632097 9.780704 0.000000\n0.968080 1.668029 16.804212\nV H N O\n20 72 12 68\ndirect\n0.440793 0.188922 0.111830 V\n0.559207 0.811078 0.888170 V\n0.311925 0.868225 0.006962 V\n0.688075 0.131775 0.993038 V\n0.348235 0.938216 0.181903 V\n0.651765 0.061784 0.818097 V\n0.596548 0.879296 0.062752 V\n0.403452 0.120704 0.937248 V\n0.162101 0.167367 0.058942 V\n0.837899 0.832633 0.941058 V\n0.736428 0.588345 0.562060 V\n0.263572 0.411655 0.437940 V\n0.021316 0.655797 0.359257 V\n0.978684 0.344203 0.640743 V\n0.720920 0.639047 0.374244 V\n0.279080 0.360953 0.625756 V\n0.962207 0.392570 0.450292 V\n0.037793 0.607430 0.549708 V\n0.798382 0.844411 0.470804 V\n0.201618 0.155589 0.529196 V\n0.551153 0.317873 0.542453 H\n0.448847 0.682127 0.457547 H\n0.647962 0.220636 0.619023 H\n0.352038 0.779364 0.380977 H\n0.681319 0.169631 0.526169 H\n0.318681 0.830369 0.473831 H\n0.719074 0.307533 0.549535 H\n0.280926 0.692467 0.450465 H\n0.947797 0.549228 0.129319 H\n0.052203 0.450772 0.870681 H\n0.942293 0.424438 0.198435 H\n0.057707 0.575562 0.801565 H\n0.855743 0.586891 0.214443 H\n0.144257 0.413109 0.785557 H\n0.796730 0.517288 0.142314 H\n0.203270 0.482712 0.857686 H\n0.433083 0.007597 0.629437 H\n0.566917 0.992403 0.370563 H\n0.528119 0.910915 0.707045 H\n0.471881 0.089085 0.292955 H\n0.428351 0.846329 0.658076 H\n0.571649 0.153671 0.341924 H\n0.572112 0.864625 0.612854 H\n0.427888 0.135375 0.387146 H\n0.966928 0.899092 0.075298 H\n0.033072 0.100908 0.924702 H\n0.097941 0.879146 0.135751 H\n0.902059 0.120854 0.864249 H\n0.048196 0.745726 0.128245 H\n0.951804 0.254274 0.871755 H\n0.940209 0.882464 0.174568 H\n0.059791 0.117536 0.825432 H\n0.667262 0.432823 0.750498 H\n0.332738 0.567177 0.249502 H\n0.630784 0.346135 0.834724 H\n0.369216 0.653865 0.165276 H\n0.514489 0.412049 0.762993 H\n0.485511 0.587951 0.237007 H\n0.552001 0.521497 0.817459 H\n0.447999 0.478503 0.182541 H\n0.105476 0.023251 0.292084 H\n0.894524 0.976749 0.707916 H\n0.021431 0.116461 0.365672 H\n0.978569 0.883539 0.634328 H\n0.980344 0.978939 0.344538 H\n0.019656 0.021061 0.655462 H\n0.943024 0.126015 0.278310 H\n0.056976 0.873985 0.721690 H\n0.605884 0.592051 0.052576 H\n0.394116 0.407949 0.947424 H\n0.665017 0.428534 0.065999 H\n0.334983 0.571466 0.934001 H\n0.829254 0.530349 0.913132 H\n0.170746 0.469651 0.086868 H\n0.900378 0.396302 0.971054 H\n0.099622 0.603698 0.028946 H\n0.830426 0.722215 0.785533 H\n0.169574 0.277785 0.214467 H\n0.889373 0.647258 0.707558 H\n0.110627 0.352742 0.292442 H\n0.714915 0.977014 0.186988 H\n0.285085 0.022986 0.813012 H\n0.771245 0.900414 0.271741 H\n0.228755 0.099586 0.728259 H\n0.779619 0.162323 0.195783 H\n0.220381 0.837677 0.804217 H\n0.865012 0.245468 0.150888 H\n0.134988 0.754532 0.849112 H\n0.696457 0.301698 0.292207 H\n0.303543 0.698302 0.707793 H\n0.562176 0.359653 0.344629 H\n0.437824 0.640347 0.655371 H\n0.649767 0.254633 0.559029 N\n0.350233 0.745367 0.440971 N\n0.882716 0.519660 0.170491 N\n0.117284 0.480340 0.829509 N\n0.490192 0.908050 0.651654 N\n0.509808 0.091950 0.348346 N\n0.013551 0.851465 0.129032 N\n0.986449 0.148535 0.870968 N\n0.591108 0.429414 0.791595 N\n0.408892 0.570586 0.208405 N\n0.011986 0.060347 0.320683 N\n0.988014 0.939653 0.679317 N\n0.002210 0.273322 0.058969 O\n0.997790 0.726678 0.941031 O\n0.321807 0.874957 0.272584 O\n0.678193 0.125043 0.727416 O\n0.268629 0.750984 0.969323 O\n0.731371 0.249016 0.030677 O\n0.486148 0.302771 0.151621 O\n0.513852 0.697229 0.848379 O\n0.414458 0.077646 0.199825 O\n0.585542 0.922354 0.800175 O\n0.542288 0.830269 0.156209 O\n0.457712 0.169731 0.843791 O\n0.177308 0.066072 0.156463 O\n0.822692 0.933928 0.843537 O\n0.256133 0.276093 0.096335 O\n0.743867 0.723907 0.903665 O\n0.152172 0.017466 0.008260 O\n0.847828 0.982534 0.991740 O\n0.308889 0.819479 0.115233 O\n0.691111 0.180521 0.884767 O\n0.766761 0.780309 0.049564 O\n0.233239 0.219691 0.950436 O\n0.625854 0.041785 0.093798 O\n0.374146 0.958215 0.906202 O\n0.519127 0.773812 0.003942 O\n0.480873 0.226188 0.996058 O\n0.394801 0.022872 0.049486 O\n0.605199 0.977128 0.950514 O\n0.605554 0.645223 0.310837 O\n0.394446 0.354777 0.689163 O\n0.736026 0.010030 0.480445 O\n0.263974 0.989970 0.519555 O\n0.124563 0.678837 0.286275 O\n0.875437 0.321163 0.713725 O\n0.631455 0.564204 0.634390 O\n0.368545 0.435796 0.365610 O\n0.638938 0.601424 0.472245 O\n0.361062 0.398576 0.527755 O\n0.830820 0.440560 0.383416 O\n0.169180 0.559440 0.616584 O\n0.683892 0.821228 0.397646 O\n0.316108 0.178772 0.602354 O\n0.706448 0.772850 0.555168 O\n0.293552 0.227150 0.444832 O\n0.937489 0.829856 0.391493 O\n0.062511 0.170144 0.608507 O\n0.869907 0.656943 0.308303 O\n0.130093 0.343057 0.691697 O\n0.043732 0.216601 0.450810 O\n0.956268 0.783399 0.549190 O\n0.849016 0.391262 0.545853 O\n0.150984 0.608738 0.454147 O\n0.090472 0.448538 0.377035 O\n0.909528 0.551462 0.622965 O\n0.899190 0.605500 0.468066 O\n0.100810 0.394500 0.531934 O\n0.650428 0.512802 0.091366 O\n0.349572 0.487198 0.908634 O\n0.889939 0.433034 0.914734 O\n0.110061 0.566966 0.085266 O\n0.908684 0.698514 0.748619 O\n0.091316 0.301486 0.251381 O\n0.784440 0.964315 0.227620 O\n0.215560 0.035685 0.772380 O\n0.827174 0.225940 0.203500 O\n0.172826 0.774060 0.796500 O\n0.645868 0.279995 0.339422 O\n0.354132 0.720005 0.660578 O\n","nsites":172,"nelements":4,"elements":["V","H","N","O"],"chemical_system":"H-N-O-V","density":2.275515229902702,"density_atomic":0.10040708492466126,"volume":1713.0265272521085,"volume_molar":5.997724926003589,"formula_full":"V20 H72 N12 O68","formula_reduced":"V5H18N3O17","formula_anonymous":"A3B5C17D18","energy":-1119.34351065,"energy_per_atom":-6.507811108430233,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1034.29551065,"band_gap":2.131,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0037467,"is_theoretical":false,"updated_at":"2021-11-28T01:36:29.531000Z","spacegroup":2},{"id":"mp-1196075","created_at":"2022-09-04T14:39:45.855002Z","structure_string":"Si20 H114 C38\n1.0\n10.376619 0.000000 0.000000\n-5.073701 13.293831 0.000000\n-2.644989 -5.787709 14.672013\nSi H C\n20 114 38\ndirect\n0.621188 0.395132 0.699362 Si\n0.378812 0.604868 0.300638 Si\n0.877345 0.492413 0.729539 Si\n0.122655 0.507587 0.270461 Si\n0.952638 0.667722 0.721761 Si\n0.047362 0.332278 0.278239 Si\n0.883951 0.780474 0.824441 Si\n0.116049 0.219526 0.175559 Si\n0.637715 0.690180 0.807748 Si\n0.362285 0.309820 0.192252 Si\n0.566105 0.514019 0.813596 Si\n0.433895 0.485981 0.186404 Si\n0.527168 0.199858 0.674361 Si\n0.472832 0.800142 0.325639 Si\n0.504477 0.090321 0.517902 Si\n0.495523 0.909679 0.482098 Si\n0.665311 0.171749 0.792749 Si\n0.334689 0.828251 0.207251 Si\n0.285819 0.144395 0.687225 Si\n0.714181 0.855605 0.312775 Si\n0.562801 0.362277 0.531006 H\n0.437199 0.637723 0.468994 H\n0.414579 0.366107 0.571879 H\n0.585421 0.633893 0.428121 H\n0.566756 0.488107 0.593801 H\n0.433244 0.511893 0.406199 H\n0.940169 0.342637 0.653719 H\n0.059831 0.657363 0.346281 H\n0.900734 0.402285 0.574569 H\n0.099266 0.597715 0.425431 H\n0.068556 0.469454 0.661731 H\n0.931444 0.530546 0.338269 H\n0.100068 0.552840 0.856625 H\n0.899932 0.447160 0.143375 H\n0.958719 0.562381 0.902505 H\n0.041281 0.437619 0.097495 H\n0.961750 0.434863 0.855513 H\n0.038250 0.565137 0.144487 H\n0.916073 0.606630 0.553580 H\n0.083927 0.393370 0.446420 H\n0.767332 0.631346 0.577408 H\n0.232668 0.368654 0.422592 H\n0.934468 0.741231 0.597065 H\n0.065532 0.258769 0.402935 H\n0.199917 0.813198 0.755208 H\n0.800083 0.186802 0.244792 H\n0.211498 0.729640 0.817609 H\n0.788502 0.270360 0.182391 H\n0.192176 0.684372 0.698772 H\n0.807824 0.315628 0.301228 H\n0.956981 0.868415 0.994219 H\n0.043019 0.131585 0.005781 H\n0.986471 0.749460 0.964353 H\n0.013529 0.250540 0.035647 H\n0.109073 0.868984 0.956138 H\n0.890927 0.131016 0.043862 H\n0.036210 0.957671 0.817015 H\n0.963790 0.042329 0.182985 H\n0.864668 0.899259 0.734244 H\n0.135332 0.100741 0.265756 H\n0.882856 0.961307 0.851210 H\n0.117144 0.038693 0.148790 H\n0.471879 0.734693 0.893496 H\n0.528121 0.265307 0.106504 H\n0.642034 0.775773 0.972278 H\n0.357966 0.224227 0.027722 H\n0.620386 0.853753 0.906090 H\n0.379614 0.146247 0.093910 H\n0.526857 0.766291 0.708730 H\n0.473143 0.233709 0.291270 H\n0.571044 0.666942 0.641050 H\n0.428956 0.333058 0.358950 H\n0.414547 0.627150 0.678265 H\n0.585453 0.372850 0.321735 H\n0.352154 0.530462 0.854830 H\n0.647846 0.469538 0.145170 H\n0.305056 0.466930 0.734832 H\n0.694944 0.533070 0.265168 H\n0.314921 0.392136 0.806114 H\n0.685079 0.607864 0.193886 H\n0.597518 0.458577 0.948614 H\n0.402482 0.541423 0.051386 H\n0.767314 0.549560 0.948941 H\n0.232686 0.450440 0.051059 H\n0.642828 0.598977 0.984225 H\n0.357172 0.401023 0.015775 H\n0.321885 0.040558 0.370479 H\n0.678115 0.959442 0.629521 H\n0.234712 0.031090 0.456522 H\n0.765288 0.968910 0.543478 H\n0.336980 0.159766 0.453192 H\n0.663020 0.840234 0.546808 H\n0.662663 0.250636 0.489932 H\n0.337337 0.749364 0.510068 H\n0.761801 0.177091 0.514099 H\n0.238199 0.822909 0.485901 H\n0.634392 0.127809 0.405477 H\n0.365608 0.872191 0.594523 H\n0.470461 0.024114 0.816470 H\n0.529539 0.975886 0.183530 H\n0.545187 0.967252 0.734350 H\n0.454813 0.032748 0.265650 H\n0.642733 0.025653 0.851965 H\n0.357267 0.974347 0.148035 H\n0.904152 0.168893 0.833247 H\n0.095848 0.831107 0.166753 H\n0.840114 0.130168 0.713042 H\n0.159886 0.869832 0.286958 H\n0.914686 0.268628 0.784760 H\n0.085314 0.731372 0.215240 H\n0.763350 0.354614 0.916725 H\n0.236650 0.645386 0.083275 H\n0.600256 0.264728 0.926524 H\n0.399744 0.735272 0.073476 H\n0.763970 0.253090 0.960726 H\n0.236030 0.746910 0.039274 H\n0.184763 0.184184 0.817293 H\n0.815237 0.815816 0.182707 H\n0.319126 0.138835 0.844785 H\n0.680874 0.861165 0.155215 H\n0.370907 0.273920 0.850750 H\n0.629093 0.726080 0.149250 H\n0.234716 0.285295 0.638205 H\n0.765284 0.714705 0.361795 H\n0.143783 0.155885 0.549984 H\n0.856217 0.844115 0.450016 H\n0.077495 0.186683 0.644757 H\n0.922505 0.813317 0.355243 H\n0.156761 0.956735 0.566621 H\n0.843239 0.043265 0.433379 H\n0.216999 0.950712 0.674889 H\n0.783001 0.049288 0.325111 H\n0.064793 0.978930 0.648975 H\n0.935207 0.021070 0.351025 H\n0.532791 0.403678 0.588316 C\n0.467209 0.596322 0.411684 C\n0.952611 0.419372 0.646118 C\n0.047389 0.580628 0.353882 C\n0.983610 0.512499 0.847157 C\n0.016390 0.487501 0.152843 C\n0.885269 0.660973 0.601239 C\n0.114731 0.339027 0.398761 C\n0.158404 0.729215 0.751936 C\n0.841596 0.270785 0.248064 C\n0.994492 0.819904 0.946270 C\n0.005508 0.180096 0.053730 C\n0.919776 0.911652 0.803875 C\n0.080224 0.088348 0.196125 C\n0.589152 0.770916 0.904711 C\n0.410848 0.229084 0.095289 C\n0.527274 0.686789 0.698375 C\n0.472726 0.313211 0.301625 C\n0.365193 0.470980 0.800027 C\n0.634807 0.529020 0.199973 C\n0.652135 0.531940 0.935032 C\n0.347865 0.468060 0.064968 C\n0.332595 0.078939 0.442711 C\n0.667405 0.921061 0.557289 C\n0.656176 0.169317 0.478843 C\n0.343824 0.830683 0.521157 C\n0.570748 0.033775 0.798420 C\n0.429252 0.966225 0.201580 C\n0.848179 0.186285 0.778927 C\n0.151821 0.813715 0.221073 C\n0.701039 0.271030 0.909953 C\n0.298961 0.728970 0.090047 C\n0.291476 0.190143 0.811777 C\n0.708524 0.809857 0.188223 C\n0.176489 0.198874 0.624092 C\n0.823511 0.801126 0.375908 C\n0.172138 0.993171 0.639781 C\n0.827862 0.006829 0.360219 C\n","nsites":172,"nelements":3,"elements":["Si","H","C"],"chemical_system":"C-H-Si","density":0.9295903798215616,"density_atomic":0.08498312939358257,"volume":2023.9311170034227,"volume_molar":7.086277950662001,"formula_full":"Si20 H114 C38","formula_reduced":"Si10(H3C)19","formula_anonymous":"A10B19C57","energy":-876.44021058,"energy_per_atom":-5.095582619651163,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-876.44021058,"band_gap":3.123,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:34:27.459000Z","spacegroup":2}]}