{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_gap_direct&page=10232","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_gap_direct&page=10230","results":[{"id":"mp-1323814","created_at":"2022-09-04T14:46:59.896207Z","structure_string":"Ca2 V10 O14\n1.0\n3.123935 -0.000054 0.000011\n-1.562057 5.018018 0.000394\n0.000066 0.001179 18.148042\nCa V O\n2 10 14\ndirect\n0.790266 0.580644 0.750046 Ca\n0.209692 0.419279 0.249967 Ca\n0.277751 0.555601 0.573918 V\n0.722189 0.444354 0.426077 V\n0.722181 0.444179 0.073768 V\n0.277793 0.555720 0.926074 V\n0.000002 0.000043 0.500038 V\n0.000078 0.000038 0.999935 V\n0.458196 0.916392 0.150913 V\n0.541836 0.083686 0.849108 V\n0.541853 0.083684 0.650980 V\n0.458134 0.916296 0.349000 V\n0.461004 0.922054 0.750033 O\n0.538966 0.077891 0.250038 O\n0.633487 0.266948 0.959954 O\n0.366574 0.733118 0.040072 O\n0.366544 0.733112 0.459935 O\n0.633468 0.266957 0.540063 O\n0.169458 0.338976 0.827636 O\n0.830529 0.661074 0.172385 O\n0.830495 0.660973 0.327571 O\n0.169497 0.338955 0.672418 O\n0.916276 0.832563 0.888777 O\n0.083772 0.167481 0.111265 O\n0.083671 0.167338 0.388763 O\n0.916294 0.832643 0.611268 O\n","nsites":26,"nelements":3,"elements":["Ca","V","O"],"chemical_system":"Ca-O-V","density":4.748740445896934,"density_atomic":0.09139274207077115,"volume":284.4864855883913,"volume_molar":6.589298694350015,"formula_full":"Ca2 V10 O14","formula_reduced":"CaV5O7","formula_anonymous":"AB5C7","energy":-228.1038126,"energy_per_atom":-8.773223561538462,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-201.4858126,"band_gap":0.4382999999999999,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.163581,"is_theoretical":true,"updated_at":"2021-11-28T01:37:46.646000Z","spacegroup":63},{"id":"mp-760187","created_at":"2022-09-04T14:46:59.900056Z","structure_string":"Li4 V4 Cr4 P8 O32 F8\n1.0\n-5.164604 0.000000 0.000000\n2.028325 7.042937 0.000000\n-0.152587 -1.266859 -19.466139\nLi V Cr P O F\n4 4 4 8 32 8\ndirect\n0.966366 0.709219 0.109163 Li\n0.716516 0.460154 0.358552 Li\n0.467928 0.211588 0.608246 Li\n0.031056 0.288864 0.889702 Li\n0.000128 0.999791 0.999696 V\n0.750350 0.755598 0.251127 V\n0.500743 0.505707 0.501046 V\n0.250633 0.249872 0.749585 V\n0.870298 0.872005 0.625286 Cr\n0.631239 0.628717 0.873905 Cr\n0.369737 0.371951 0.125150 Cr\n0.121618 0.122837 0.375220 Cr\n0.910766 0.228440 0.528350 P\n0.844668 0.519987 0.719887 P\n0.590124 0.274545 0.972225 P\n0.343924 0.022902 0.220834 P\n0.656286 0.980632 0.779865 P\n0.410680 0.725908 0.027527 P\n0.160141 0.478351 0.278381 P\n0.093843 0.772787 0.470807 P\n0.945012 0.098936 0.805038 O\n0.890928 0.151994 0.453643 O\n0.768057 0.082971 0.579857 O\n0.988312 0.627090 0.286523 O\n0.755641 0.121255 0.965884 O\n0.971935 0.669042 0.670000 O\n0.851981 0.594831 0.794881 O\n0.738815 0.377170 0.536482 O\n0.733744 0.415740 0.919747 O\n0.804644 0.652362 0.446551 O\n0.611316 0.360417 0.045899 O\n0.477057 0.124676 0.784894 O\n0.472343 0.167592 0.169293 O\n0.555672 0.401361 0.695260 O\n0.708068 0.823924 0.050920 O\n0.353446 0.106369 0.294465 O\n0.650171 0.905833 0.705296 O\n0.292439 0.176189 0.949451 O\n0.457428 0.574345 0.301637 O\n0.528749 0.831280 0.830220 O\n0.516825 0.873652 0.217288 O\n0.390646 0.640766 0.954176 O\n0.208026 0.324381 0.551604 O\n0.266782 0.584142 0.080338 O\n0.266906 0.623538 0.467212 O\n0.139389 0.401239 0.203706 O\n0.017783 0.333169 0.330000 O\n0.244032 0.878362 0.034614 O\n0.023122 0.375316 0.715484 O\n0.222662 0.917821 0.419464 O\n0.102256 0.855477 0.544545 O\n0.054652 0.902282 0.196626 O\n0.937499 0.819859 0.920890 F\n0.685294 0.569981 0.168848 F\n0.814358 0.932675 0.330134 F\n0.437277 0.319874 0.418609 F\n0.563004 0.682556 0.580275 F\n0.187696 0.067731 0.667951 F\n0.315172 0.432574 0.831831 F\n0.064409 0.180214 0.079174 F\n","nsites":60,"nelements":6,"elements":["Li","V","Cr","P","O","F"],"chemical_system":"Cr-F-Li-O-P-V","density":3.1689938168531104,"density_atomic":0.08473846630133751,"volume":708.0609623808233,"volume_molar":7.106737970197305,"formula_full":"Li4 V4 Cr4 P8 O32 F8","formula_reduced":"LiVCrP2(O4F)2","formula_anonymous":"ABCD2E2F8","energy":-463.13738718,"energy_per_atom":-7.7189564530000006,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-422.66138718,"band_gap":0.9590999999999998,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":15.999858,"is_theoretical":true,"updated_at":"2021-11-28T01:37:43.995000Z","spacegroup":1},{"id":"mp-1044926","created_at":"2022-09-04T14:46:59.906431Z","structure_string":"Zn6 Cu12 O24\n1.0\n5.919601 -0.002367 0.000770\n2.957751 5.127741 0.000749\n8.879230 5.126401 14.474806\nZn Cu O\n6 12 24\ndirect\n0.120097 0.120110 0.046596 Zn\n0.120873 0.120870 0.379069 Zn\n0.499725 0.499734 0.333715 Zn\n0.122612 0.122607 0.710653 Zn\n0.500623 0.500641 0.999342 Zn\n0.876704 0.876697 0.623325 Zn\n0.499500 0.499494 0.167100 Cu\n0.499533 0.999791 0.167072 Cu\n0.500261 0.500250 0.500020 Cu\n0.999796 0.499531 0.167067 Cu\n0.500472 0.999246 0.499991 Cu\n0.500005 0.500007 0.666703 Cu\n0.877686 0.877690 0.289086 Cu\n0.499551 0.499549 0.833632 Cu\n0.999247 0.500464 0.499983 Cu\n0.499530 0.999767 0.833679 Cu\n0.999783 0.499534 0.833688 Cu\n0.876046 0.876064 0.957277 Cu\n0.254376 0.254353 0.092557 O\n0.256342 0.256327 0.243881 O\n0.254046 0.713617 0.092628 O\n0.713616 0.254037 0.092630 O\n0.253067 0.253015 0.426334 O\n0.282888 0.748876 0.239887 O\n0.258617 0.258653 0.574880 O\n0.748862 0.282895 0.239886 O\n0.745028 0.745058 0.087972 O\n0.252833 0.715216 0.426207 O\n0.715222 0.252800 0.426216 O\n0.748536 0.748560 0.239975 O\n0.262732 0.262780 0.753610 O\n0.288789 0.739066 0.577929 O\n0.739024 0.288780 0.577942 O\n0.258437 0.258445 0.908224 O\n0.745912 0.745866 0.420817 O\n0.262512 0.713809 0.753506 O\n0.713796 0.262549 0.753507 O\n0.738805 0.738866 0.577822 O\n0.276170 0.749542 0.908384 O\n0.749588 0.276159 0.908379 O\n0.739353 0.739332 0.760511 O\n0.749399 0.749353 0.908313 O\n","nsites":42,"nelements":3,"elements":["Zn","Cu","O"],"chemical_system":"Cu-O-Zn","density":5.815666725011743,"density_atomic":0.09557921388405408,"volume":439.4260874644738,"volume_molar":6.300680362683651,"formula_full":"Zn6 Cu12 O24","formula_reduced":"Zn(CuO2)2","formula_anonymous":"AB2C4","energy":-220.39422267000003,"energy_per_atom":-5.247481492142858,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-203.90622267,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":7.0849617,"is_theoretical":true,"updated_at":"2021-11-28T01:37:45.768000Z","spacegroup":156},{"id":"mp-779354","created_at":"2022-09-04T14:46:59.915059Z","structure_string":"Fe6 O1 F11\n1.0\n3.435656 -10.187078 0.000000\n3.435656 10.187078 0.000000\n0.000000 0.000000 3.183531\nFe O F\n6 1 11\ndirect\n0.002361 0.997639 0.000000 Fe\n0.495675 0.504325 0.500000 Fe\n0.665671 0.334329 0.000000 Fe\n0.834549 0.165451 0.500000 Fe\n0.170644 0.829356 0.500000 Fe\n0.341459 0.658541 0.000000 Fe\n0.396407 0.603593 0.500000 O\n0.704235 0.697747 0.000000 F\n0.970794 0.628569 0.000000 F\n0.302253 0.295765 0.000000 F\n0.598981 0.401019 0.500000 F\n0.734819 0.265181 0.500000 F\n0.071102 0.928898 0.500000 F\n0.371431 0.029206 0.000000 F\n0.625230 0.958465 0.000000 F\n0.933682 0.066318 0.500000 F\n0.275436 0.724564 0.500000 F\n0.041535 0.374770 0.000000 F\n","nsites":18,"nelements":3,"elements":["Fe","O","F"],"chemical_system":"F-Fe-O","density":4.173293595365537,"density_atomic":0.08077447087527943,"volume":222.84268538005114,"volume_molar":7.455500103861455,"formula_full":"Fe6 O1 F11","formula_reduced":"Fe6OF11","formula_anonymous":"AB6C11","energy":-121.26527982,"energy_per_atom":-6.73695999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-101.96027982,"band_gap":1.6231000000000002,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":24.9995184,"is_theoretical":true,"updated_at":"2021-11-28T01:37:48.233000Z","spacegroup":38},{"id":"mp-867865","created_at":"2022-09-04T14:46:59.937115Z","structure_string":"Re2 Rh6\n1.0\n2.755969 -4.773479 0.000000\n2.755969 4.773479 0.000000\n0.000000 0.000000 4.366316\nRe Rh\n2 6\ndirect\n0.333333 0.666667 0.750000 Re\n0.666667 0.333333 0.250000 Re\n0.168959 0.337917 0.250000 Rh\n0.662083 0.831041 0.250000 Rh\n0.168959 0.831041 0.250000 Rh\n0.831041 0.662083 0.750000 Rh\n0.337917 0.168959 0.750000 Rh\n0.831041 0.168959 0.750000 Rh\n","nsites":8,"nelements":2,"elements":["Re","Rh"],"chemical_system":"Re-Rh","density":14.30746410833262,"density_atomic":0.06963626726862032,"volume":114.88266551020291,"volume_molar":8.647994782330489,"formula_full":"Re2 Rh6","formula_reduced":"ReRh3","formula_anonymous":"AB3","energy":-69.66210164,"energy_per_atom":-8.707762705,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-69.66210164,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0002056,"is_theoretical":true,"updated_at":"2021-11-28T01:37:47.678000Z","spacegroup":194},{"id":"mp-729188","created_at":"2022-09-04T14:46:59.946688Z","structure_string":"Sb16 H80 C24 F48\n1.0\n11.686129 0.000000 0.000000\n0.000000 7.454426 0.000000\n0.000000 6.728772 26.529393\nSb H C F\n16 80 24 48\ndirect\n0.655178 0.177652 0.576066 Sb\n0.844822 0.177652 0.076066 Sb\n0.344822 0.822348 0.423934 Sb\n0.155178 0.822348 0.923934 Sb\n0.366014 0.512073 0.169880 Sb\n0.133986 0.512073 0.669880 Sb\n0.633986 0.487927 0.830120 Sb\n0.866014 0.487927 0.330120 Sb\n0.864171 0.013159 0.733854 Sb\n0.635829 0.013159 0.233854 Sb\n0.135829 0.986841 0.266146 Sb\n0.364171 0.986841 0.766146 Sb\n0.237528 0.218916 0.537111 Sb\n0.262472 0.218916 0.037111 Sb\n0.762472 0.781084 0.462889 Sb\n0.737528 0.781084 0.962889 Sb\n0.590163 0.271394 0.520570 H\n0.909837 0.271394 0.020570 H\n0.409837 0.728606 0.479430 H\n0.090163 0.728606 0.979430 H\n0.364979 0.290667 0.165036 H\n0.135021 0.290667 0.665036 H\n0.635021 0.709333 0.834964 H\n0.864979 0.709333 0.334964 H\n0.523360 0.894193 0.571011 H\n0.976640 0.894193 0.071011 H\n0.476640 0.105807 0.428989 H\n0.023360 0.105807 0.928989 H\n0.549176 0.890415 0.636442 H\n0.950824 0.890415 0.136442 H\n0.450824 0.109585 0.363558 H\n0.049176 0.109585 0.863558 H\n0.657420 0.807783 0.599836 H\n0.842580 0.807783 0.099836 H\n0.342580 0.192217 0.400164 H\n0.157420 0.192217 0.900164 H\n0.552921 0.454070 0.604656 H\n0.947079 0.454070 0.104656 H\n0.447079 0.545930 0.395344 H\n0.052921 0.545930 0.895344 H\n0.685644 0.396751 0.638826 H\n0.814356 0.396751 0.138826 H\n0.314356 0.603249 0.361174 H\n0.185644 0.603249 0.861174 H\n0.561074 0.252843 0.657303 H\n0.938926 0.252843 0.157303 H\n0.438926 0.747157 0.342697 H\n0.061074 0.747157 0.842697 H\n0.873774 0.165489 0.602922 H\n0.626226 0.165489 0.102922 H\n0.126226 0.834511 0.397078 H\n0.373774 0.834511 0.897078 H\n0.860340 0.305088 0.538957 H\n0.639660 0.305088 0.038957 H\n0.139660 0.694912 0.461043 H\n0.360340 0.694912 0.961043 H\n0.857207 0.056607 0.551288 H\n0.642793 0.056607 0.051288 H\n0.142793 0.943393 0.448712 H\n0.357207 0.943393 0.948712 H\n0.425138 0.657278 0.245300 H\n0.074862 0.657278 0.745300 H\n0.574862 0.342722 0.754700 H\n0.925138 0.342722 0.254700 H\n0.316870 0.483086 0.266958 H\n0.183130 0.483086 0.766958 H\n0.683130 0.516914 0.733042 H\n0.816870 0.516914 0.233042 H\n0.463260 0.413936 0.260697 H\n0.036740 0.413936 0.760697 H\n0.536740 0.586064 0.739303 H\n0.963260 0.586064 0.239303 H\n0.207876 0.776921 0.149783 H\n0.292124 0.776921 0.649783 H\n0.792124 0.223079 0.850217 H\n0.707876 0.223079 0.350217 H\n0.197574 0.634542 0.105139 H\n0.302426 0.634542 0.605139 H\n0.802426 0.365458 0.894861 H\n0.697574 0.365458 0.394861 H\n0.140054 0.551459 0.167992 H\n0.359946 0.551459 0.667992 H\n0.859946 0.448541 0.832008 H\n0.640054 0.448541 0.332008 H\n0.579303 0.577716 0.139237 H\n0.920697 0.577716 0.639237 H\n0.420697 0.422284 0.860763 H\n0.079303 0.422284 0.360763 H\n0.485737 0.630383 0.085161 H\n0.014263 0.630383 0.585161 H\n0.514263 0.369617 0.914839 H\n0.985737 0.369617 0.414839 H\n0.500090 0.793105 0.124152 H\n0.999910 0.793105 0.624152 H\n0.499910 0.206895 0.875848 H\n0.000090 0.206895 0.375848 H\n0.587327 0.905948 0.599102 C\n0.912673 0.905948 0.099102 C\n0.412673 0.094052 0.400898 C\n0.087327 0.094052 0.900898 C\n0.607435 0.342749 0.625859 C\n0.892565 0.342749 0.125859 C\n0.392565 0.657251 0.374141 C\n0.107435 0.657251 0.874141 C\n0.835369 0.176644 0.565833 C\n0.664631 0.176644 0.065833 C\n0.164631 0.823356 0.434167 C\n0.335369 0.823356 0.934167 C\n0.396869 0.516842 0.246010 C\n0.103131 0.516842 0.746010 C\n0.603131 0.483158 0.753990 C\n0.896869 0.483158 0.253990 C\n0.206222 0.635787 0.144926 C\n0.293778 0.635787 0.644926 C\n0.793778 0.364213 0.855074 C\n0.706222 0.364213 0.355074 C\n0.500419 0.647318 0.123187 C\n0.999581 0.647318 0.623187 C\n0.499581 0.352682 0.876813 C\n0.000419 0.352682 0.376813 C\n0.844356 0.755985 0.768039 F\n0.655644 0.755985 0.268039 F\n0.155644 0.244015 0.231961 F\n0.344356 0.244015 0.731961 F\n0.758396 0.983746 0.682144 F\n0.741604 0.983746 0.182144 F\n0.241604 0.016254 0.317856 F\n0.258396 0.016254 0.817856 F\n0.970820 0.044513 0.784540 F\n0.529180 0.044513 0.284540 F\n0.029180 0.955487 0.215460 F\n0.470820 0.955487 0.715460 F\n0.884196 0.270033 0.698512 F\n0.615804 0.270033 0.198512 F\n0.115804 0.729967 0.301488 F\n0.384196 0.729967 0.801488 F\n0.741195 0.081638 0.771571 F\n0.758805 0.081638 0.271571 F\n0.258805 0.918362 0.228429 F\n0.241195 0.918362 0.728429 F\n0.986168 0.947221 0.695023 F\n0.513832 0.947221 0.195023 F\n0.013832 0.052779 0.304977 F\n0.486168 0.052779 0.804977 F\n0.308499 0.008457 0.519946 F\n0.191501 0.008457 0.019946 F\n0.691501 0.991543 0.480054 F\n0.808499 0.991543 0.980054 F\n0.171157 0.433230 0.553788 F\n0.328843 0.433230 0.053788 F\n0.828843 0.566770 0.446212 F\n0.671157 0.566770 0.946212 F\n0.167147 0.060498 0.595104 F\n0.332853 0.060498 0.095104 F\n0.832853 0.939502 0.404896 F\n0.667147 0.939502 0.904896 F\n0.107565 0.194587 0.496606 F\n0.392435 0.194587 0.996606 F\n0.892435 0.805413 0.503394 F\n0.607565 0.805413 0.003394 F\n0.307857 0.380017 0.478738 F\n0.192143 0.380017 0.978738 F\n0.692143 0.619983 0.521262 F\n0.807857 0.619983 0.021262 F\n0.370705 0.243952 0.576393 F\n0.129295 0.243952 0.076393 F\n0.629295 0.756048 0.423607 F\n0.870705 0.756048 0.923607 F\n","nsites":168,"nelements":4,"elements":["Sb","H","C","F"],"chemical_system":"C-F-H-Sb","density":2.3200728950664633,"density_atomic":0.07269375191057897,"volume":2311.065195900988,"volume_molar":8.284261854317098,"formula_full":"Sb16 H80 C24 F48","formula_reduced":"Sb2H10(CF2)3","formula_anonymous":"A2B3C6D10","energy":-823.29043776,"energy_per_atom":-4.90053832,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-801.11443776,"band_gap":5.606400000000001,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0039888,"is_theoretical":false,"updated_at":"2021-11-28T01:37:48.723000Z","spacegroup":14},{"id":"mp-757337","created_at":"2022-09-04T14:46:59.906493Z","structure_string":"Li2 Ti3 Ni1 P6 O24\n1.0\n7.544560 -4.321408 0.000000\n7.544560 4.321408 0.000000\n5.069325 0.000000 7.063774\nLi Ti Ni P O\n2 3 1 6 24\ndirect\n0.011604 0.011604 0.011604 Li\n0.498228 0.498228 0.498228 Li\n0.857808 0.857808 0.857808 Ti\n0.644495 0.644495 0.644495 Ti\n0.354825 0.354825 0.354825 Ti\n0.142806 0.142806 0.142806 Ni\n0.538615 0.956947 0.251352 P\n0.251352 0.538615 0.956947 P\n0.956947 0.251352 0.538615 P\n0.041076 0.750518 0.459260 P\n0.750518 0.459260 0.041076 P\n0.459260 0.041076 0.750518 P\n0.510254 0.880833 0.684489 O\n0.880833 0.684489 0.510254 O\n0.724221 0.946772 0.078871 O\n0.684489 0.510254 0.880833 O\n0.574615 0.764938 0.414042 O\n0.375193 0.982004 0.211518 O\n0.078871 0.724221 0.946772 O\n0.414042 0.574615 0.764938 O\n0.764938 0.414042 0.574615 O\n0.999288 0.803061 0.625133 O\n0.049112 0.915062 0.271569 O\n0.803061 0.625133 0.999288 O\n0.211518 0.375193 0.982004 O\n0.946772 0.078871 0.724221 O\n0.982004 0.211518 0.375193 O\n0.233799 0.585715 0.436796 O\n0.585715 0.436796 0.233799 O\n0.915062 0.271569 0.049112 O\n0.625133 0.999288 0.803061 O\n0.436796 0.233799 0.585715 O\n0.306338 0.495913 0.122928 O\n0.271569 0.049112 0.915062 O\n0.122928 0.306338 0.495913 O\n0.495913 0.122928 0.306338 O\n","nsites":36,"nelements":5,"elements":["Li","Ti","Ni","P","O"],"chemical_system":"Li-Ni-O-P-Ti","density":2.833662937079814,"density_atomic":0.07815855489170452,"volume":460.6021701639844,"volume_molar":7.7050308419138505,"formula_full":"Li2 Ti3 Ni1 P6 O24","formula_reduced":"Li2Ti3Ni(PO4)6","formula_anonymous":"AB2C3D6E24","energy":-283.56476379,"energy_per_atom":-7.876798994166666,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-264.53576379,"band_gap":0.0133999999999999,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":3.9999995,"is_theoretical":true,"updated_at":"2021-11-28T01:37:42.144000Z","spacegroup":146},{"id":"mp-1217565","created_at":"2022-09-04T14:46:59.906516Z","structure_string":"Tb1 Al1 Co4\n1.0\n2.452015 -4.298285 0.000000\n2.452015 4.298285 0.000000\n0.000000 0.000000 4.010302\nTb Al Co\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Al\n0.669200 0.330800 0.000000 Co\n0.330800 0.669200 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n","nsites":6,"nelements":3,"elements":["Tb","Al","Co"],"chemical_system":"Al-Co-Tb","density":8.282570770759882,"density_atomic":0.0709783411305168,"volume":84.53282937349924,"volume_molar":8.484476622137919,"formula_full":"Tb1 Al1 Co4","formula_reduced":"TbAlCo4","formula_anonymous":"ABC4","energy":-38.27460407,"energy_per_atom":-6.379100678333334,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-38.27460407,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.049208,"is_theoretical":true,"updated_at":"2021-11-28T01:37:51.303000Z","spacegroup":65},{"id":"mp-1102030","created_at":"2022-09-04T14:46:59.953265Z","structure_string":"Y4 Tc8\n1.0\n2.692490 -4.663530 0.000000\n2.692490 4.663530 0.000000\n0.000000 0.000000 8.891158\nY Tc\n4 8\ndirect\n0.333333 0.666667 0.436306 Y\n0.666667 0.333333 0.563694 Y\n0.666667 0.333333 0.936306 Y\n0.333333 0.666667 0.063694 Y\n0.000000 0.000000 0.500000 Tc\n0.000000 0.000000 0.000000 Tc\n0.828783 0.171217 0.250000 Tc\n0.828783 0.657566 0.250000 Tc\n0.342434 0.171217 0.250000 Tc\n0.171217 0.828783 0.750000 Tc\n0.171217 0.342434 0.750000 Tc\n0.657566 0.828783 0.750000 Tc\n","nsites":12,"nelements":2,"elements":["Y","Tc"],"chemical_system":"Tc-Y","density":8.475264447792267,"density_atomic":0.05374326518792096,"volume":223.28379115113856,"volume_molar":11.205386831154987,"formula_full":"Y4 Tc8","formula_reduced":"YTc2","formula_anonymous":"AB2","energy":-110.87160494,"energy_per_atom":-9.239300411666667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-110.87160494,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0142954,"is_theoretical":false,"updated_at":"2021-11-28T01:37:49.226000Z","spacegroup":194},{"id":"mp-557994","created_at":"2022-09-04T14:46:59.967400Z","structure_string":"Ba6 Sc2 B18 O36\n1.0\n3.620094 -6.270186 0.000000\n3.620094 6.270186 0.000000\n0.000000 0.000000 16.914034\nBa Sc B O\n6 2 18 36\ndirect\n0.666667 0.333333 0.628605 Ba\n0.333333 0.666667 0.128605 Ba\n0.000000 0.000000 0.250000 Ba\n0.666667 0.333333 0.871395 Ba\n0.333333 0.666667 0.371395 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.500000 Sc\n0.000000 0.000000 0.000000 Sc\n0.504164 0.884218 0.750000 B\n0.445047 0.273956 0.078541 B\n0.171091 0.445047 0.921459 B\n0.380053 0.495836 0.750000 B\n0.828909 0.554953 0.078541 B\n0.115782 0.619947 0.750000 B\n0.554953 0.726044 0.578541 B\n0.554953 0.726044 0.921459 B\n0.828909 0.554953 0.421459 B\n0.884218 0.380053 0.250000 B\n0.619947 0.504164 0.250000 B\n0.445047 0.273956 0.421459 B\n0.726044 0.171091 0.078541 B\n0.171091 0.445047 0.578541 B\n0.726044 0.171091 0.421459 B\n0.273956 0.828909 0.578541 B\n0.495836 0.115782 0.250000 B\n0.273956 0.828909 0.921459 B\n0.609948 0.490183 0.079062 O\n0.226670 0.984594 0.923092 O\n0.119765 0.609948 0.920938 O\n0.832341 0.543305 0.250000 O\n0.543305 0.710964 0.750000 O\n0.490183 0.880235 0.579062 O\n0.880235 0.390052 0.420938 O\n0.916859 0.583460 0.750000 O\n0.015406 0.242076 0.576908 O\n0.583460 0.666601 0.250000 O\n0.416540 0.333399 0.750000 O\n0.984594 0.757924 0.423092 O\n0.509817 0.119765 0.079062 O\n0.333399 0.916859 0.250000 O\n0.880235 0.390052 0.079062 O\n0.757924 0.773330 0.923092 O\n0.710964 0.167659 0.250000 O\n0.609948 0.490183 0.420938 O\n0.083141 0.416540 0.250000 O\n0.456695 0.289036 0.250000 O\n0.509817 0.119765 0.420938 O\n0.984594 0.757924 0.076908 O\n0.773330 0.015406 0.423092 O\n0.390052 0.509817 0.920938 O\n0.015406 0.242076 0.923092 O\n0.757924 0.773330 0.576908 O\n0.242076 0.226670 0.423092 O\n0.773330 0.015406 0.076908 O\n0.289036 0.832341 0.750000 O\n0.490183 0.880235 0.920938 O\n0.167659 0.456695 0.750000 O\n0.390052 0.509817 0.579062 O\n0.242076 0.226670 0.076908 O\n0.119765 0.609948 0.579062 O\n0.666601 0.083141 0.750000 O\n0.226670 0.984594 0.576908 O\n","nsites":62,"nelements":4,"elements":["Ba","Sc","B","O"],"chemical_system":"B-Ba-O-Sc","density":3.642753740850515,"density_atomic":0.0807447367419485,"volume":767.8519059161135,"volume_molar":7.45824558106631,"formula_full":"Ba6 Sc2 B18 O36","formula_reduced":"Ba3Sc(BO2)9","formula_anonymous":"AB3C9D18","energy":-515.82817586,"energy_per_atom":-8.319809288064516,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-491.09617586,"band_gap":5.2088,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0006514,"is_theoretical":false,"updated_at":"2021-11-28T01:37:50.653000Z","spacegroup":176},{"id":"mp-30283","created_at":"2022-09-04T14:46:59.975747Z","structure_string":"Tb8 Si2 Br12\n1.0\n4.079184 0.000000 0.000000\n0.000000 13.312560 0.000000\n0.000000 0.000000 14.082909\nTb Si Br\n8 2 12\ndirect\n0.500000 0.118392 0.340897 Tb\n0.500000 0.881608 0.659103 Tb\n0.500000 0.618392 0.159103 Tb\n0.500000 0.381608 0.840897 Tb\n0.000000 0.117998 0.578199 Tb\n0.000000 0.882002 0.421801 Tb\n0.000000 0.617998 0.921801 Tb\n0.000000 0.382002 0.078199 Tb\n0.500000 0.000000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n0.500000 0.243705 0.162313 Br\n0.500000 0.756295 0.837687 Br\n0.500000 0.743705 0.337687 Br\n0.500000 0.256295 0.662313 Br\n0.000000 0.255079 0.411437 Br\n0.000000 0.744921 0.588563 Br\n0.000000 0.755079 0.088563 Br\n0.000000 0.244921 0.911437 Br\n0.000000 0.001537 0.243480 Br\n0.000000 0.998463 0.756520 Br\n0.000000 0.501537 0.256520 Br\n0.000000 0.498463 0.743480 Br\n","nsites":22,"nelements":3,"elements":["Tb","Si","Br"],"chemical_system":"Br-Si-Tb","density":4.964530727506977,"density_atomic":0.02876705701860997,"volume":764.7636665011569,"volume_molar":20.93415658092574,"formula_full":"Tb8 Si2 Br12","formula_reduced":"Tb4SiBr6","formula_anonymous":"AB4C6","energy":-109.31456674,"energy_per_atom":-4.968843942727273,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-103.04856673999998,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.003242,"is_theoretical":false,"updated_at":"2021-11-28T01:37:45.250000Z","spacegroup":55},{"id":"mp-771156","created_at":"2022-09-04T14:46:59.991445Z","structure_string":"Li5 Nb2 Ni5 O12\n1.0\n4.572225 2.563233 0.000000\n-4.572225 2.563233 0.000000\n0.000000 2.042077 9.822595\nLi Nb Ni O\n5 2 5 12\ndirect\n0.817838 0.681549 0.254673 Li\n0.683285 0.825547 0.744643 Li\n0.318451 0.182162 0.745327 Li\n0.174453 0.316715 0.255357 Li\n0.078388 0.921612 0.500000 Li\n0.746522 0.253478 0.500000 Nb\n0.252678 0.747322 0.000000 Nb\n0.922021 0.077979 0.000000 Ni\n0.003870 0.506862 0.746997 Ni\n0.493138 0.996130 0.253003 Ni\n0.582871 0.417129 0.000000 Ni\n0.417336 0.582664 0.500000 Ni\n0.029219 0.221548 0.620842 O\n0.778452 0.970781 0.379158 O\n0.878520 0.373859 0.117763 O\n0.626141 0.121480 0.882237 O\n0.708659 0.527307 0.619129 O\n0.472693 0.291341 0.380871 O\n0.538309 0.707390 0.123302 O\n0.292610 0.461691 0.876698 O\n0.386357 0.880312 0.619623 O\n0.119688 0.613643 0.380377 O\n0.211739 0.033239 0.124083 O\n0.966761 0.788261 0.875917 O\n","nsites":24,"nelements":4,"elements":["Li","Nb","Ni","O"],"chemical_system":"Li-Nb-Ni-O","density":5.091761831656596,"density_atomic":0.10424118231937465,"volume":230.23530111610478,"volume_molar":5.777122463509034,"formula_full":"Li5 Nb2 Ni5 O12","formula_reduced":"Li5Nb2Ni5O12","formula_anonymous":"A2B5C5D12","energy":-166.362818,"energy_per_atom":-6.9317840833333335,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-145.413818,"band_gap":0.0166000000000003,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":10.9799827,"is_theoretical":true,"updated_at":"2021-11-28T01:37:47.929000Z","spacegroup":5}]}