{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_gap_direct&page=46","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_gap_direct&page=44","results":[{"id":"mp-707396","created_at":"2022-09-04T14:43:19.854274Z","structure_string":"Na12 As12 H8 O40\n1.0\n5.140802 5.458597 0.000000\n-5.140802 5.458597 0.000000\n0.000000 4.068846 18.418149\nNa As H O\n12 12 8 40\ndirect\n0.218354 0.493453 0.918361 Na\n0.506547 0.781646 0.581639 Na\n0.781646 0.506547 0.081639 Na\n0.493453 0.218354 0.418361 Na\n0.089536 0.174655 0.109335 Na\n0.825345 0.910464 0.390665 Na\n0.910464 0.825345 0.890665 Na\n0.174655 0.089536 0.609335 Na\n0.236580 0.763420 0.750000 Na\n0.763420 0.236580 0.250000 Na\n0.823852 0.176148 0.750000 Na\n0.176148 0.823852 0.250000 Na\n0.006504 0.689856 0.599870 As\n0.310144 0.993496 0.900130 As\n0.993496 0.310144 0.400130 As\n0.689856 0.006504 0.099870 As\n0.737753 0.704618 0.744389 As\n0.295382 0.262247 0.755611 As\n0.262247 0.295382 0.255611 As\n0.704618 0.737753 0.244389 As\n0.738335 0.410320 0.895583 As\n0.589680 0.261665 0.604417 As\n0.261665 0.589680 0.104417 As\n0.410320 0.738335 0.395583 As\n0.936801 0.306272 0.588910 H\n0.693728 0.063199 0.911090 H\n0.063199 0.693728 0.411090 H\n0.306272 0.936801 0.088910 H\n0.523385 0.293521 0.993172 H\n0.706479 0.476615 0.506828 H\n0.476615 0.706479 0.006828 H\n0.293521 0.523385 0.493172 H\n0.956150 0.652227 0.450036 O\n0.347773 0.043850 0.049964 O\n0.043850 0.347773 0.549964 O\n0.652227 0.956150 0.950036 O\n0.190383 0.782979 0.621748 O\n0.217021 0.809618 0.878252 O\n0.809618 0.217021 0.378252 O\n0.782979 0.190382 0.121748 O\n0.143858 0.476383 0.579154 O\n0.523617 0.856142 0.920846 O\n0.856142 0.523617 0.420846 O\n0.476383 0.143858 0.079154 O\n0.893449 0.570269 0.691963 O\n0.429731 0.106551 0.808037 O\n0.106551 0.429731 0.308037 O\n0.570269 0.893449 0.191963 O\n0.558585 0.774287 0.703369 O\n0.225713 0.441415 0.796631 O\n0.441415 0.225713 0.296631 O\n0.774287 0.558585 0.203369 O\n0.856881 0.852073 0.775187 O\n0.147927 0.143119 0.724813 O\n0.143119 0.147927 0.224813 O\n0.852073 0.856881 0.275187 O\n0.654015 0.530793 0.818256 O\n0.469207 0.345985 0.681744 O\n0.345985 0.469207 0.181744 O\n0.530793 0.654015 0.318256 O\n0.517749 0.369794 0.945066 O\n0.630206 0.482251 0.554934 O\n0.482251 0.630206 0.054934 O\n0.369794 0.517749 0.445066 O\n0.860727 0.526305 0.939481 O\n0.473695 0.139273 0.560519 O\n0.139273 0.473695 0.060519 O\n0.526305 0.860727 0.439481 O\n0.830893 0.212163 0.872596 O\n0.787837 0.169107 0.627404 O\n0.169107 0.787837 0.127404 O\n0.212163 0.830893 0.372596 O\n","nsites":72,"nelements":4,"elements":["Na","As","H","O"],"chemical_system":"As-H-Na-O","density":2.9284792417693435,"density_atomic":0.06965376709286675,"volume":1033.6842213286916,"volume_molar":8.645822058656076,"formula_full":"Na12 As12 H8 O40","formula_reduced":"Na3As3(HO5)2","formula_anonymous":"A2B3C3D10","energy":-415.06723429,"energy_per_atom":-5.764822698472222,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-387.58723429,"band_gap":2.8694,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.1256543,"is_theoretical":false,"updated_at":"2021-11-28T01:36:15.605000Z","spacegroup":15},{"id":"mp-761065","created_at":"2022-09-04T14:43:19.095283Z","structure_string":"Na18 Fe6 P16 O58\n1.0\n5.090907 -8.817710 0.000000\n5.090907 8.817710 0.000000\n0.000000 0.000000 14.715851\nNa Fe P O\n18 6 16 58\ndirect\n0.103904 0.752351 0.941957 Na\n0.247649 0.896096 0.441957 Na\n0.103904 0.351553 0.441957 Na\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.333333 0.666667 0.124883 Na\n0.333333 0.666667 0.624883 Na\n0.247649 0.351553 0.941957 Na\n0.648447 0.896096 0.941957 Na\n0.351553 0.247649 0.558043 Na\n0.648447 0.752351 0.441957 Na\n0.351553 0.103904 0.058043 Na\n0.752351 0.648447 0.058043 Na\n0.666667 0.333333 0.375117 Na\n0.666667 0.333333 0.875117 Na\n0.896096 0.648447 0.558043 Na\n0.752351 0.103904 0.558043 Na\n0.896096 0.247649 0.058043 Na\n0.000000 0.562821 0.750000 Fe\n0.000000 0.437179 0.250000 Fe\n0.437179 0.437179 0.750000 Fe\n0.562821 0.562821 0.250000 Fe\n0.437179 0.000000 0.250000 Fe\n0.562821 0.000000 0.750000 Fe\n0.090439 0.773243 0.162722 P\n0.226757 0.909561 0.662722 P\n0.090439 0.317195 0.662722 P\n0.333333 0.666667 0.863836 P\n0.333333 0.666667 0.363836 P\n0.226757 0.317195 0.162722 P\n0.317195 0.226757 0.337278 P\n0.682805 0.909561 0.162722 P\n0.317195 0.090439 0.837278 P\n0.682805 0.773243 0.662722 P\n0.773243 0.682805 0.837278 P\n0.666667 0.333333 0.136164 P\n0.666667 0.333333 0.636164 P\n0.909561 0.682805 0.337278 P\n0.773243 0.090439 0.337278 P\n0.909561 0.226757 0.837278 P\n0.000000 0.785018 0.250000 O\n0.990458 0.772221 0.421918 O\n0.089650 0.747151 0.665574 O\n0.227779 0.009542 0.921918 O\n0.252849 0.910350 0.165574 O\n0.094508 0.624320 0.169847 O\n0.188262 0.664630 0.827512 O\n0.094508 0.470188 0.669847 O\n0.990458 0.218237 0.921918 O\n0.000000 0.214982 0.750000 O\n0.089650 0.342499 0.165574 O\n0.335370 0.811738 0.327512 O\n0.375680 0.905492 0.669847 O\n0.188262 0.523632 0.327512 O\n0.333333 0.666667 0.468137 O\n0.333333 0.666667 0.968137 O\n0.335370 0.523632 0.827512 O\n0.529812 0.905492 0.169847 O\n0.476368 0.811738 0.827512 O\n0.252849 0.342499 0.665574 O\n0.214982 0.214982 0.250000 O\n0.227779 0.218237 0.421918 O\n0.218237 0.227779 0.078082 O\n0.375680 0.470188 0.169847 O\n0.476368 0.664630 0.327512 O\n0.342499 0.252849 0.834426 O\n0.529812 0.624320 0.669847 O\n0.657501 0.910350 0.665574 O\n0.214982 0.000000 0.750000 O\n0.218237 0.990458 0.578082 O\n0.781763 0.009542 0.421918 O\n0.342499 0.089650 0.334426 O\n0.470188 0.375680 0.330153 O\n0.657501 0.747151 0.165574 O\n0.523632 0.335370 0.672488 O\n0.624320 0.529812 0.830153 O\n0.781763 0.772221 0.921918 O\n0.772221 0.781763 0.578082 O\n0.785018 0.785018 0.750000 O\n0.747151 0.657501 0.334426 O\n0.523632 0.188262 0.172488 O\n0.470188 0.094508 0.830153 O\n0.664630 0.476368 0.172488 O\n0.666667 0.333333 0.031863 O\n0.666667 0.333333 0.531863 O\n0.811738 0.476368 0.672488 O\n0.624320 0.094508 0.330153 O\n0.664630 0.188262 0.672488 O\n0.910350 0.657501 0.834426 O\n0.009542 0.781763 0.078082 O\n0.905492 0.529812 0.330153 O\n0.811738 0.335370 0.172488 O\n0.905492 0.375680 0.830153 O\n0.747151 0.089650 0.834426 O\n0.772221 0.990458 0.078082 O\n0.785018 0.000000 0.250000 O\n0.910350 0.252849 0.334426 O\n0.009542 0.227779 0.578082 O\n","nsites":98,"nelements":4,"elements":["Na","Fe","P","O"],"chemical_system":"Fe-Na-O-P","density":2.7304157733563206,"density_atomic":0.0741753703134743,"volume":1321.1932692191472,"volume_molar":8.11878759020641,"formula_full":"Na18 Fe6 P16 O58","formula_reduced":"Na9Fe3P8O29","formula_anonymous":"A3B8C9D29","energy":-685.0770851899999,"energy_per_atom":-6.990582501938775,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-631.69508519,"band_gap":2.1344000000000003,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":6.0147086,"is_theoretical":true,"updated_at":"2021-11-28T01:36:12.576000Z","spacegroup":165},{"id":"mp-570305","created_at":"2022-09-04T14:43:19.892021Z","structure_string":"La28 Sb44 Br16\n1.0\n4.349522 0.000000 0.000000\n0.000000 19.879742 0.000000\n0.000000 0.000000 31.258854\nLa Sb Br\n28 44 16\ndirect\n0.750000 0.193210 0.113465 La\n0.250000 0.028134 0.638472 La\n0.250000 0.806790 0.886535 La\n0.750000 0.470196 0.422439 La\n0.250000 0.364197 0.257842 La\n0.250000 0.141038 0.512073 La\n0.250000 0.253240 0.386142 La\n0.250000 0.970196 0.077561 La\n0.250000 0.135803 0.757842 La\n0.750000 0.080307 0.241468 La\n0.250000 0.693210 0.386535 La\n0.750000 0.419693 0.741468 La\n0.750000 0.746760 0.613858 La\n0.250000 0.529804 0.577561 La\n0.750000 0.864197 0.242158 La\n0.250000 0.246760 0.886142 La\n0.750000 0.753240 0.113858 La\n0.250000 0.358962 0.012073 La\n0.750000 0.971866 0.361528 La\n0.750000 0.528134 0.861528 La\n0.750000 0.635803 0.742158 La\n0.750000 0.641038 0.987927 La\n0.750000 0.029804 0.922439 La\n0.750000 0.858962 0.487927 La\n0.750000 0.306790 0.613465 La\n0.250000 0.580307 0.258532 La\n0.250000 0.919693 0.758532 La\n0.250000 0.471866 0.138472 La\n0.750000 0.358587 0.339938 Sb\n0.750000 0.527355 0.658448 Sb\n0.750000 0.972645 0.158448 Sb\n0.250000 0.972696 0.281880 Sb\n0.750000 0.695767 0.216406 Sb\n0.250000 0.304233 0.783594 Sb\n0.750000 0.142850 0.342477 Sb\n0.750000 0.914943 0.841573 Sb\n0.750000 0.366104 0.092803 Sb\n0.250000 0.751248 0.783884 Sb\n0.750000 0.804233 0.716406 Sb\n0.750000 0.027304 0.718120 Sb\n0.250000 0.195893 0.656400 Sb\n0.250000 0.195767 0.283594 Sb\n0.750000 0.248752 0.216116 Sb\n0.250000 0.414943 0.658427 Sb\n0.750000 0.028304 0.466890 Sb\n0.750000 0.471696 0.966890 Sb\n0.250000 0.971696 0.533110 Sb\n0.750000 0.251248 0.716116 Sb\n0.250000 0.527304 0.781880 Sb\n0.250000 0.858587 0.160062 Sb\n0.250000 0.528304 0.033110 Sb\n0.750000 0.141413 0.839938 Sb\n0.250000 0.641413 0.660062 Sb\n0.750000 0.582405 0.091439 Sb\n0.750000 0.585057 0.341573 Sb\n0.250000 0.417595 0.908561 Sb\n0.750000 0.804107 0.343600 Sb\n0.250000 0.866104 0.407197 Sb\n0.250000 0.472645 0.341552 Sb\n0.750000 0.472696 0.218120 Sb\n0.250000 0.633896 0.907197 Sb\n0.750000 0.133896 0.592803 Sb\n0.250000 0.085057 0.158427 Sb\n0.250000 0.857150 0.657523 Sb\n0.250000 0.082405 0.408561 Sb\n0.750000 0.917595 0.591439 Sb\n0.250000 0.748752 0.283884 Sb\n0.750000 0.357150 0.842477 Sb\n0.750000 0.695893 0.843600 Sb\n0.250000 0.304107 0.156400 Sb\n0.250000 0.642850 0.157523 Sb\n0.250000 0.027355 0.841552 Sb\n0.250000 0.212215 0.047059 Br\n0.250000 0.772232 0.539846 Br\n0.750000 0.439179 0.539751 Br\n0.750000 0.272232 0.960154 Br\n0.750000 0.712215 0.452941 Br\n0.750000 0.060821 0.039751 Br\n0.250000 0.727768 0.039846 Br\n0.250000 0.560821 0.460249 Br\n0.250000 0.287785 0.547059 Br\n0.250000 0.373787 0.449284 Br\n0.750000 0.626213 0.550716 Br\n0.250000 0.939179 0.960249 Br\n0.250000 0.126213 0.949284 Br\n0.750000 0.873787 0.050716 Br\n0.750000 0.227768 0.460154 Br\n0.750000 0.787785 0.952941 Br\n","nsites":88,"nelements":3,"elements":["La","Sb","Br"],"chemical_system":"Br-La-Sb","density":6.466309466518017,"density_atomic":0.03255797193303283,"volume":2702.8710566187483,"volume_molar":18.496670408054584,"formula_full":"La28 Sb44 Br16","formula_reduced":"La7Sb11Br4","formula_anonymous":"A4B7C11","energy":-468.02432932,"energy_per_atom":-5.318458287727273,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-451.0323293199999,"band_gap":0.0450999999999996,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0193443,"is_theoretical":false,"updated_at":"2021-11-28T01:36:07.454000Z","spacegroup":62},{"id":"mp-1178795","created_at":"2022-09-04T14:43:19.904851Z","structure_string":"Yb4 Be4 F16\n1.0\n7.575404 1.050085 0.609732\n-1.399900 7.881722 -1.156849\n0.408558 -0.731823 5.249292\nYb Be F\n4 4 16\ndirect\n0.865993 0.904181 0.734839 Yb\n0.415056 0.879691 0.717437 Yb\n0.133997 0.095761 0.265163 Yb\n0.584970 0.120282 0.282587 Yb\n0.801105 0.485364 0.316543 Be\n0.198881 0.514601 0.683393 Be\n0.854605 0.355514 0.751788 Be\n0.145430 0.644525 0.248199 Be\n0.046757 0.815959 0.336690 F\n0.258832 0.634511 0.481401 F\n0.656730 0.007761 0.579405 F\n0.869500 0.099892 0.126533 F\n0.010270 0.486931 0.245072 F\n0.989709 0.513192 0.755037 F\n0.737399 0.391294 0.033713 F\n0.953279 0.184064 0.663259 F\n0.272133 0.340127 0.536216 F\n0.130493 0.900067 0.873400 F\n0.262616 0.608777 0.966289 F\n0.614292 0.866379 0.979134 F\n0.727721 0.659896 0.463925 F\n0.343303 0.992183 0.420567 F\n0.385726 0.133575 0.020876 F\n0.741205 0.365478 0.518531 F\n","nsites":24,"nelements":3,"elements":["Yb","Be","F"],"chemical_system":"Be-F-Yb","density":5.47792341383581,"density_atomic":0.07670458472129896,"volume":312.8887287142276,"volume_molar":7.851083193893887,"formula_full":"Yb4 Be4 F16","formula_reduced":"YbBeF4","formula_anonymous":"ABC4","energy":-146.62803347,"energy_per_atom":-6.109501394583333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-139.23603347,"band_gap":6.6961,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0003555,"is_theoretical":true,"updated_at":"2021-11-28T01:36:09.615000Z","spacegroup":2},{"id":"mp-31998","created_at":"2022-09-04T14:43:19.921852Z","structure_string":"Mn2 P8 O24\n1.0\n7.355662 0.000000 0.000000\n-2.747219 6.868044 0.000000\n-3.526108 -2.123522 8.959148\nMn P O\n2 8 24\ndirect\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.762015 0.739514 0.024537 P\n0.211948 0.733581 0.466778 P\n0.989135 0.311887 0.313683 P\n0.788052 0.266419 0.533222 P\n0.237985 0.260486 0.975463 P\n0.507556 0.339442 0.811327 P\n0.492444 0.660558 0.188673 P\n0.010865 0.688113 0.686317 P\n0.280200 0.901397 0.395757 O\n0.828684 0.200785 0.160105 O\n0.171316 0.799215 0.839895 O\n0.602682 0.817942 0.933979 O\n0.624516 0.339997 0.437074 O\n0.986331 0.462436 0.658088 O\n0.212656 0.316954 0.354184 O\n0.902167 0.217615 0.432876 O\n0.716074 0.536323 0.917979 O\n0.318013 0.352342 0.849420 O\n0.719800 0.098603 0.604243 O\n0.457227 0.346232 0.649562 O\n0.461706 0.844904 0.152216 O\n0.003857 0.132147 0.904175 O\n0.996143 0.867853 0.095825 O\n0.375484 0.660003 0.562926 O\n0.542773 0.653768 0.350438 O\n0.397318 0.182058 0.066021 O\n0.681987 0.647658 0.150580 O\n0.283926 0.463677 0.082021 O\n0.097833 0.782385 0.567124 O\n0.787344 0.683046 0.645816 O\n0.013669 0.537564 0.341912 O\n0.538294 0.155096 0.847784 O\n","nsites":34,"nelements":3,"elements":["Mn","P","O"],"chemical_system":"Mn-O-P","density":2.720994098589406,"density_atomic":0.07512031018461178,"volume":452.60728977880103,"volume_molar":8.016661200147205,"formula_full":"Mn2 P8 O24","formula_reduced":"Mn(PO3)4","formula_anonymous":"AB4C12","energy":-261.11583956,"energy_per_atom":-7.679877634117647,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-241.29183956,"band_gap":0.0,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":7.9985613,"is_theoretical":true,"updated_at":"2021-11-28T01:36:08.954000Z","spacegroup":2},{"id":"mp-1038204","created_at":"2022-09-04T14:43:19.928033Z","structure_string":"Li1 Mg30 Al1 O32\n1.0\n8.487521 0.000000 0.000000\n0.000000 8.487521 0.000000\n0.000000 0.000000 8.498886\nLi Mg Al O\n1 30 1 32\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.247950 0.253921 Mg\n0.000000 0.247950 0.746079 Mg\n0.000000 0.752050 0.253921 Mg\n0.000000 0.752050 0.746079 Mg\n0.500000 0.249760 0.251348 Mg\n0.500000 0.249760 0.748652 Mg\n0.500000 0.750240 0.251348 Mg\n0.500000 0.750240 0.748652 Mg\n0.247950 0.000000 0.253921 Mg\n0.247950 0.000000 0.746079 Mg\n0.249760 0.500000 0.251348 Mg\n0.249760 0.500000 0.748652 Mg\n0.752050 0.000000 0.253921 Mg\n0.752050 0.000000 0.746079 Mg\n0.750240 0.500000 0.251348 Mg\n0.750240 0.500000 0.748652 Mg\n0.250007 0.250007 0.000000 Mg\n0.247328 0.247328 0.500000 Mg\n0.250007 0.749993 0.000000 Mg\n0.247328 0.752672 0.500000 Mg\n0.749993 0.250007 0.000000 Mg\n0.752672 0.247328 0.500000 Mg\n0.749993 0.749993 0.000000 Mg\n0.752672 0.752672 0.500000 Mg\n0.000000 0.000000 0.000000 Al\n0.237208 0.000000 0.000000 O\n0.253721 0.000000 0.500000 O\n0.248073 0.500000 0.000000 O\n0.250556 0.500000 0.500000 O\n0.762792 0.000000 0.000000 O\n0.746279 0.000000 0.500000 O\n0.751927 0.500000 0.000000 O\n0.749444 0.500000 0.500000 O\n0.249664 0.249664 0.249251 O\n0.249664 0.249664 0.750749 O\n0.249664 0.750336 0.249251 O\n0.249664 0.750336 0.750749 O\n0.750336 0.249664 0.249251 O\n0.750336 0.249664 0.750749 O\n0.750336 0.750336 0.249251 O\n0.750336 0.750336 0.750749 O\n0.000000 0.000000 0.226252 O\n0.000000 0.000000 0.773748 O\n0.000000 0.500000 0.246148 O\n0.000000 0.500000 0.753852 O\n0.500000 0.000000 0.246148 O\n0.500000 0.000000 0.753852 O\n0.500000 0.500000 0.248595 O\n0.500000 0.500000 0.751405 O\n0.000000 0.237208 0.000000 O\n0.000000 0.253721 0.500000 O\n0.000000 0.762792 0.000000 O\n0.000000 0.746279 0.500000 O\n0.500000 0.248073 0.000000 O\n0.500000 0.250556 0.500000 O\n0.500000 0.751927 0.000000 O\n0.500000 0.749444 0.500000 O\n","nsites":64,"nelements":4,"elements":["Li","Mg","Al","O"],"chemical_system":"Al-Li-Mg-O","density":3.4582287954860695,"density_atomic":0.10453368166331227,"volume":612.2428578200723,"volume_molar":5.760957295464285,"formula_full":"Li1 Mg30 Al1 O32","formula_reduced":"LiMg30AlO32","formula_anonymous":"ABC30D32","energy":-407.07170511,"energy_per_atom":-6.36049539234375,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-385.08770511,"band_gap":4.475700000000001,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0115517,"is_theoretical":true,"updated_at":"2021-11-28T01:36:13.745000Z","spacegroup":123},{"id":"mp-1033806","created_at":"2022-09-04T14:43:20.077444Z","structure_string":"Mg14 Nb1 C1 O16\n1.0\n8.578047 0.000000 0.000000\n0.000000 8.578047 0.000000\n0.000000 0.000000 4.304510\nMg Nb C O\n14 1 1 16\ndirect\n-0.000000 0.500000 -0.000000 Mg\n0.500000 -0.000000 -0.000000 Mg\n-0.000000 0.259805 0.500000 Mg\n-0.000000 0.740195 0.500000 Mg\n0.500000 0.258459 0.500000 Mg\n0.500000 0.741541 0.500000 Mg\n0.259805 -0.000000 0.500000 Mg\n0.258459 0.500000 0.500000 Mg\n0.740195 -0.000000 0.500000 Mg\n0.741541 0.500000 0.500000 Mg\n0.257935 0.257935 0.000000 Mg\n0.257935 0.742065 -0.000000 Mg\n0.742065 0.257935 0.000000 Mg\n0.742065 0.742065 -0.000000 Mg\n-0.000000 -0.000000 -0.000000 Nb\n0.500000 0.500000 -0.000000 C\n0.257007 -0.000000 -0.000000 O\n0.242134 0.500000 -0.000000 O\n0.742993 -0.000000 -0.000000 O\n0.757866 0.500000 -0.000000 O\n0.249117 0.249117 0.500000 O\n0.249117 0.750883 0.500000 O\n0.750883 0.249117 0.500000 O\n0.750883 0.750883 0.500000 O\n-0.000000 -0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.257007 -0.000000 O\n-0.000000 0.742993 0.000000 O\n0.500000 0.242134 0.000000 O\n0.500000 0.757866 -0.000000 O\n","nsites":32,"nelements":4,"elements":["Mg","Nb","C","O"],"chemical_system":"C-Mg-Nb-O","density":3.676008379619751,"density_atomic":0.10102978163946685,"volume":316.73828727250594,"volume_molar":5.960757968863584,"formula_full":"Mg14 Nb1 C1 O16","formula_reduced":"Mg14NbCO16","formula_anonymous":"ABC14D16","energy":-204.24757291,"energy_per_atom":-6.3827366534375,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-193.25557291,"band_gap":0.8132999999999999,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":2.3344954,"is_theoretical":true,"updated_at":"2021-11-28T01:36:13.422000Z","spacegroup":123},{"id":"mp-1214517","created_at":"2022-09-04T14:43:20.104473Z","structure_string":"Ba6 Sr6 Sb4 N4\n1.0\n-3.773376 -6.535679 0.000000\n-3.773376 6.535679 0.000000\n0.000000 0.000000 -12.716549\nBa Sr Sb N\n6 6 4 4\ndirect\n0.827316 0.172684 0.750000 Ba\n0.172684 0.827316 0.250000 Ba\n0.345368 0.172684 0.750000 Ba\n0.654632 0.827316 0.250000 Ba\n0.827316 0.654632 0.750000 Ba\n0.172684 0.345368 0.250000 Ba\n0.500000 0.500000 0.000000 Sr\n0.000000 0.500000 0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.500000 0.000000 0.000000 Sr\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.666667 0.333333 0.250000 Sb\n0.333333 0.666667 0.750000 Sb\n0.666667 0.333333 0.887273 N\n0.333333 0.666667 0.112727 N\n0.333333 0.666667 0.387273 N\n0.666667 0.333333 0.612727 N\n","nsites":20,"nelements":4,"elements":["Ba","Sr","Sb","N"],"chemical_system":"Ba-N-Sb-Sr","density":5.010972458300204,"density_atomic":0.03188672633029328,"volume":627.2202355561172,"volume_molar":18.886042730196476,"formula_full":"Ba6 Sr6 Sb4 N4","formula_reduced":"Ba3Sr3(SbN)2","formula_anonymous":"A2B2C3D3","energy":-90.86409641,"energy_per_atom":-4.5432048205,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-88.65209641,"band_gap":0.6693000000000002,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0057898,"is_theoretical":true,"updated_at":"2021-11-28T01:36:11.767000Z","spacegroup":194},{"id":"mp-6414","created_at":"2022-09-04T14:43:20.124699Z","structure_string":"Ca12 Cr8 Si12 O48\n1.0\n-6.078819 6.078819 6.078819\n6.078819 -6.078819 6.078819\n6.078819 6.078819 -6.078819\nCa Cr Si O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Ca\n0.750000 0.125000 0.375000 Ca\n0.375000 0.125000 0.250000 Ca\n0.125000 0.375000 0.750000 Ca\n0.250000 0.875000 0.625000 Ca\n0.125000 0.250000 0.375000 Ca\n0.625000 0.250000 0.875000 Ca\n0.750000 0.625000 0.875000 Ca\n0.875000 0.750000 0.625000 Ca\n0.875000 0.625000 0.250000 Ca\n0.625000 0.875000 0.750000 Ca\n0.375000 0.750000 0.125000 Ca\n0.500000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.125000 0.750000 0.875000 Si\n0.875000 0.250000 0.125000 Si\n0.750000 0.375000 0.625000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.625000 0.375000 0.250000 Si\n0.750000 0.875000 0.125000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.586998 0.892713 0.383981 O\n0.383981 0.586998 0.892713 O\n0.296983 0.305715 0.913002 O\n0.491268 0.607287 0.194285 O\n0.305715 0.892713 0.008732 O\n0.116019 0.008732 0.203017 O\n0.383981 0.296983 0.491268 O\n0.892713 0.383981 0.586998 O\n0.194285 0.203017 0.586998 O\n0.491268 0.383981 0.296983 O\n0.892713 0.008732 0.305715 O\n0.607287 0.913002 0.116019 O\n0.913002 0.116019 0.607287 O\n0.296983 0.491268 0.383981 O\n0.586998 0.194285 0.203017 O\n0.203017 0.586998 0.194285 O\n0.008732 0.305715 0.892713 O\n0.913002 0.296983 0.305715 O\n0.008732 0.203017 0.116019 O\n0.805715 0.796983 0.413002 O\n0.194285 0.491268 0.607287 O\n0.607287 0.194285 0.491268 O\n0.203017 0.116019 0.008732 O\n0.116019 0.607287 0.913002 O\n0.413002 0.107287 0.616019 O\n0.616019 0.413002 0.107287 O\n0.703017 0.694285 0.086998 O\n0.508732 0.392713 0.805715 O\n0.694285 0.107287 0.991268 O\n0.883981 0.991268 0.796983 O\n0.616019 0.703017 0.508732 O\n0.107287 0.616019 0.413002 O\n0.883981 0.392713 0.086998 O\n0.796983 0.883981 0.991268 O\n0.392713 0.805715 0.508732 O\n0.694285 0.086998 0.703017 O\n0.805715 0.508732 0.392713 O\n0.991268 0.796983 0.883981 O\n0.086998 0.703017 0.694285 O\n0.991268 0.694285 0.107287 O\n0.796983 0.413002 0.805715 O\n0.413002 0.805715 0.796983 O\n0.703017 0.508732 0.616019 O\n0.086998 0.883981 0.392713 O\n0.392713 0.086998 0.883981 O\n0.107287 0.991268 0.694285 O\n0.508732 0.616019 0.703017 O\n0.305715 0.913002 0.296983 O\n","nsites":80,"nelements":4,"elements":["Ca","Cr","Si","O"],"chemical_system":"Ca-Cr-O-Si","density":3.6997662205099493,"density_atomic":0.08903737732098288,"volume":898.4990619343738,"volume_molar":6.763609779620945,"formula_full":"Ca12 Cr8 Si12 O48","formula_reduced":"Ca3Cr2(SiO4)3","formula_anonymous":"A2B3C3D12","energy":-659.20660828,"energy_per_atom":-8.2400826035,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-610.23860828,"band_gap":3.0111,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":23.9993135,"is_theoretical":false,"updated_at":"2021-11-28T01:36:12.750000Z","spacegroup":230},{"id":"mp-672","created_at":"2022-09-04T14:43:20.149101Z","structure_string":"Cd2 S2\n1.0\n2.103268 -3.642966 0.000000\n2.103268 3.642966 0.000000\n0.000000 0.000000 6.842929\nCd S\n2 2\ndirect\n0.666667 0.333333 0.500157 Cd\n0.333333 0.666667 0.000157 Cd\n0.666667 0.333333 0.876843 S\n0.333333 0.666667 0.376843 S\n","nsites":4,"nelements":2,"elements":["Cd","S"],"chemical_system":"Cd-S","density":4.575652563556364,"density_atomic":0.03814505359521826,"volume":104.86287534018373,"volume_molar":15.787474894922985,"formula_full":"Cd2 S2","formula_reduced":"CdS","formula_anonymous":"AB","energy":-13.65402758,"energy_per_atom":-3.413506895,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-12.64802758,"band_gap":1.125,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:36:13.027000Z","spacegroup":186},{"id":"mp-2883","created_at":"2022-09-04T14:43:17.892906Z","structure_string":"Sm4 Sn4 O14\n1.0\n0.000000 5.318057 5.318057\n5.318057 0.000000 5.318057\n5.318057 5.318057 0.000000\nSm Sn O\n4 4 14\ndirect\n0.125000 0.125000 0.125000 Sm\n0.625000 0.125000 0.125000 Sm\n0.125000 0.125000 0.625000 Sm\n0.125000 0.625000 0.125000 Sm\n0.625000 0.625000 0.625000 Sn\n0.125000 0.625000 0.625000 Sn\n0.625000 0.625000 0.125000 Sn\n0.625000 0.125000 0.625000 Sn\n0.000000 0.000000 0.000000 O\n0.250000 0.250000 0.250000 O\n0.289005 0.289005 0.710995 O\n0.539005 0.539005 0.960995 O\n0.710995 0.289005 0.710995 O\n0.710995 0.289005 0.289005 O\n0.289005 0.710995 0.710995 O\n0.289005 0.710995 0.289005 O\n0.710995 0.710995 0.289005 O\n0.960995 0.539005 0.539005 O\n0.539005 0.960995 0.960995 O\n0.960995 0.960995 0.539005 O\n0.960995 0.539005 0.960995 O\n0.539005 0.960995 0.539005 O\n","nsites":22,"nelements":3,"elements":["Sm","Sn","O"],"chemical_system":"O-Sm-Sn","density":7.177847302250186,"density_atomic":0.07313642396736551,"volume":300.80770711207737,"volume_molar":8.234119790553558,"formula_full":"Sm4 Sn4 O14","formula_reduced":"Sm2Sn2O7","formula_anonymous":"A2B2C7","energy":-170.16491725,"energy_per_atom":-7.734768965909091,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-160.54691725,"band_gap":2.7353000000000005,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0021113,"is_theoretical":false,"updated_at":"2021-11-28T01:36:09.225000Z","spacegroup":227},{"id":"mp-1209394","created_at":"2022-09-04T14:43:54.250806Z","structure_string":"Pr2 S6 N6 O18\n1.0\n4.981905 -8.628912 0.000000\n4.981905 8.628912 0.000000\n0.000000 0.000000 5.898488\nPr S N O\n2 6 6 18\ndirect\n0.666667 0.333333 0.750000 Pr\n0.333333 0.666667 0.250000 Pr\n0.600231 0.913949 0.750000 S\n0.399769 0.086051 0.250000 S\n0.313718 0.399769 0.750000 S\n0.686282 0.600231 0.250000 S\n0.086051 0.686282 0.750000 S\n0.913949 0.313718 0.250000 S\n0.729347 0.855566 0.750000 N\n0.270653 0.144434 0.250000 N\n0.126219 0.270653 0.750000 N\n0.873781 0.729347 0.250000 N\n0.144434 0.873781 0.750000 N\n0.855566 0.126219 0.250000 N\n0.916494 0.607460 0.750000 O\n0.083506 0.392540 0.250000 O\n0.690966 0.083506 0.750000 O\n0.309034 0.916494 0.250000 O\n0.392540 0.309034 0.750000 O\n0.607460 0.690966 0.250000 O\n0.508065 0.849560 0.956648 O\n0.491935 0.150440 0.043352 O\n0.341496 0.491935 0.956648 O\n0.491935 0.150440 0.456648 O\n0.658504 0.508065 0.043352 O\n0.508065 0.849560 0.543352 O\n0.150440 0.658504 0.956648 O\n0.658504 0.508065 0.456648 O\n0.849560 0.341496 0.043352 O\n0.341496 0.491935 0.543352 O\n0.849560 0.341496 0.456648 O\n0.150440 0.658504 0.543352 O\n","nsites":32,"nelements":4,"elements":["Pr","S","N","O"],"chemical_system":"N-O-Pr-S","density":2.770880201807537,"density_atomic":0.06309977356456307,"volume":507.13335709925985,"volume_molar":9.54383893919715,"formula_full":"Pr2 S6 N6 O18","formula_reduced":"PrS3(NO3)3","formula_anonymous":"AB3C3D9","energy":-212.11619687,"energy_per_atom":-6.6286311521875,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-197.58419687,"band_gap":1.1833,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":11.9993419,"is_theoretical":true,"updated_at":"2021-11-28T01:36:19.580000Z","spacegroup":176}]}