{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=volume&page=10172","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=volume&page=10170","results":[{"id":"mp-1223734","created_at":"2022-09-04T14:42:18.083297Z","structure_string":"K4 La4 Sb4 S18\n1.0\n4.135781 0.000000 0.000000\n0.000000 11.327862 0.000000\n0.000000 0.000000 17.079509\nK La Sb S\n4 4 4 18\ndirect\n0.500000 0.718321 0.057450 K\n0.500000 0.281679 0.942550 K\n0.500000 0.218321 0.442550 K\n0.500000 0.781679 0.557450 K\n0.500000 0.883536 0.294704 La\n0.500000 0.116464 0.705296 La\n0.500000 0.383536 0.205296 La\n0.500000 0.616464 0.794704 La\n0.000000 0.552490 0.383775 Sb\n0.000000 0.447510 0.616225 Sb\n0.000000 0.052490 0.116225 Sb\n0.000000 0.947510 0.883775 Sb\n0.000000 0.850477 0.172483 S\n0.000000 0.149523 0.827517 S\n0.000000 0.350477 0.327517 S\n0.000000 0.649523 0.672483 S\n0.000000 0.828837 0.411860 S\n0.000000 0.171163 0.588140 S\n0.000000 0.328837 0.088140 S\n0.000000 0.671163 0.911860 S\n0.500000 0.500000 0.500000 S\n0.500000 0.000000 0.000000 S\n0.000000 0.508477 0.120823 S\n0.000000 0.491523 0.879177 S\n0.000000 0.008477 0.379177 S\n0.000000 0.991523 0.620823 S\n0.500000 0.614075 0.288199 S\n0.500000 0.385925 0.711801 S\n0.500000 0.114075 0.211801 S\n0.500000 0.885925 0.788199 S\n","nsites":30,"nelements":4,"elements":["K","La","Sb","S"],"chemical_system":"K-La-S-Sb","density":3.686092510301465,"density_atomic":0.0374921537968967,"volume":800.1674206959846,"volume_molar":16.062402796657853,"formula_full":"K4 La4 Sb4 S18","formula_reduced":"K2La2Sb2S9","formula_anonymous":"A2B2C2D9","energy":-158.39512907,"energy_per_atom":-5.2798376356666665,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-149.34112907,"band_gap":1.1627,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0001818,"is_theoretical":true,"updated_at":"2021-11-28T01:35:46.724000Z","spacegroup":55},{"id":"mp-816836","created_at":"2022-09-04T14:45:16.152198Z","structure_string":"Li6 Mo12 O39\n1.0\n8.348637 0.000000 0.000000\n-0.965982 8.692179 0.000000\n-0.899539 -4.352081 11.026602\nLi Mo O\n6 12 39\ndirect\n0.691964 0.285672 0.375061 Li\n0.308036 0.714328 0.624939 Li\n0.707272 0.498304 0.989747 Li\n0.292728 0.501696 0.010253 Li\n0.895632 0.751320 0.629821 Li\n0.104368 0.248680 0.370179 Li\n0.029683 0.763358 0.037215 Mo\n0.970317 0.236642 0.962785 Mo\n0.632758 0.783218 0.035813 Mo\n0.367242 0.216782 0.964187 Mo\n0.774064 0.946329 0.365099 Mo\n0.225936 0.053671 0.634901 Mo\n0.377496 0.972102 0.361784 Mo\n0.622504 0.027898 0.638216 Mo\n0.582731 0.397272 0.637564 Mo\n0.417269 0.602728 0.362436 Mo\n0.972901 0.381419 0.636226 Mo\n0.027099 0.618581 0.363774 Mo\n0.935658 0.467921 0.805304 O\n0.064342 0.532079 0.194696 O\n0.981071 0.126969 0.790437 O\n0.018929 0.873031 0.209563 O\n0.889625 0.433406 0.380171 O\n0.110375 0.566594 0.619829 O\n0.500000 0.000000 0.000000 O\n0.491921 0.681723 0.997192 O\n0.508079 0.318277 0.002808 O\n0.403087 0.958692 0.615641 O\n0.596913 0.041308 0.384359 O\n0.439219 0.263751 0.602332 O\n0.560781 0.736249 0.397668 O\n0.452924 0.619382 0.582182 O\n0.547076 0.380618 0.417818 O\n0.394097 0.821604 0.207100 O\n0.605903 0.178396 0.792900 O\n0.340838 0.211274 0.205760 O\n0.659162 0.788726 0.794240 O\n0.345984 0.447652 0.807472 O\n0.654016 0.552348 0.192528 O\n0.240400 0.839979 0.789041 O\n0.759600 0.160021 0.210959 O\n0.214784 0.423322 0.407713 O\n0.785216 0.576678 0.592287 O\n0.258919 0.732878 0.389842 O\n0.741081 0.267122 0.610158 O\n0.266338 0.034307 0.413011 O\n0.733662 0.965693 0.586989 O\n0.151745 0.016931 0.990849 O\n0.848255 0.983069 0.009151 O\n0.189215 0.294460 0.994101 O\n0.810785 0.705540 0.005899 O\n0.136953 0.675756 0.997882 O\n0.863047 0.324244 0.002118 O\n0.083501 0.951398 0.597231 O\n0.916499 0.048602 0.402769 O\n0.087202 0.297573 0.583266 O\n0.912798 0.702427 0.416734 O\n","nsites":57,"nelements":3,"elements":["Li","Mo","O"],"chemical_system":"Li-Mo-O","density":3.770464057076233,"density_atomic":0.0712342599726915,"volume":800.1767691817339,"volume_molar":8.453994977007774,"formula_full":"Li6 Mo12 O39","formula_reduced":"Li2Mo4O13","formula_anonymous":"A2B4C13","energy":-249.32030763,"energy_per_atom":-4.374040484736842,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-184.10330763,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":17.9454057,"is_theoretical":true,"updated_at":"2021-11-28T01:36:58.408000Z","spacegroup":2},{"id":"mp-15003","created_at":"2022-09-04T14:43:24.966150Z","structure_string":"Ca12 Hf4 Si8 O36\n1.0\n10.259475 0.000000 0.000000\n0.000000 7.423144 0.000000\n0.000000 0.243819 10.507164\nCa Hf Si O\n12 4 8 36\ndirect\n0.922102 0.363988 0.111588 Ca\n0.422102 0.636012 0.388412 Ca\n0.077898 0.636012 0.888412 Ca\n0.577898 0.363988 0.611588 Ca\n0.328753 0.881205 0.087226 Ca\n0.828753 0.118795 0.412774 Ca\n0.671247 0.118795 0.912774 Ca\n0.171247 0.881205 0.587226 Ca\n0.303798 0.372206 0.098560 Ca\n0.803798 0.627794 0.401440 Ca\n0.696202 0.627794 0.901440 Ca\n0.196202 0.372206 0.598560 Ca\n0.560783 0.878388 0.615850 Hf\n0.060783 0.121612 0.884150 Hf\n0.439217 0.121612 0.384150 Hf\n0.939217 0.878388 0.115850 Hf\n0.137086 0.598587 0.308071 Si\n0.637086 0.401413 0.191929 Si\n0.862914 0.401413 0.691929 Si\n0.362914 0.598587 0.808071 Si\n0.124167 0.167319 0.318192 Si\n0.624167 0.832681 0.181808 Si\n0.875833 0.832681 0.681808 Si\n0.375833 0.167319 0.818192 Si\n0.391989 0.339041 0.483141 O\n0.891989 0.660959 0.016859 O\n0.608011 0.660959 0.516859 O\n0.108011 0.339041 0.983141 O\n0.111043 0.907699 0.010746 O\n0.611043 0.092301 0.489254 O\n0.888957 0.092301 0.989254 O\n0.388957 0.907699 0.510746 O\n0.169030 0.620459 0.457983 O\n0.669030 0.379541 0.042017 O\n0.830970 0.379541 0.542017 O\n0.330970 0.620459 0.957983 O\n0.003089 0.697459 0.261010 O\n0.503089 0.302541 0.238990 O\n0.885509 0.856770 0.529123 O\n0.996911 0.302541 0.738990 O\n0.232054 0.642886 0.724095 O\n0.732054 0.357114 0.775905 O\n0.767946 0.357114 0.275905 O\n0.267946 0.642886 0.224095 O\n0.766612 0.893931 0.237970 O\n0.266612 0.106069 0.262030 O\n0.233388 0.106069 0.762030 O\n0.733388 0.893931 0.737970 O\n0.393703 0.383491 0.772432 O\n0.893703 0.616509 0.727568 O\n0.606297 0.616509 0.227568 O\n0.106297 0.383491 0.272432 O\n0.002282 0.916326 0.754210 O\n0.502282 0.083674 0.745790 O\n0.997718 0.083674 0.245790 O\n0.497718 0.916326 0.254210 O\n0.614491 0.856770 0.029123 O\n0.114491 0.143230 0.470877 O\n0.385509 0.143230 0.970877 O\n0.496911 0.697459 0.761010 O\n","nsites":60,"nelements":4,"elements":["Ca","Hf","Si","O"],"chemical_system":"Ca-Hf-O-Si","density":4.141093205565741,"density_atomic":0.07498125695388708,"volume":800.1999758006132,"volume_molar":8.03152815069981,"formula_full":"Ca12 Hf4 Si8 O36","formula_reduced":"Ca3HfSi2O9","formula_anonymous":"AB2C3D9","energy":-500.38350281,"energy_per_atom":-8.339725046833333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-475.65150281,"band_gap":4.678,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:36:17.328000Z","spacegroup":14},{"id":"mp-1246831","created_at":"2022-09-04T14:40:19.893228Z","structure_string":"Mn40 Co4 N36\n1.0\n6.299302 0.000000 0.568676\n0.000000 7.835388 0.000000\n-3.029423 0.000000 15.939635\nMn Co N\n40 4 36\ndirect\n0.437564 0.855112 0.092825 Mn\n0.562436 0.355112 0.407175 Mn\n0.562436 0.144888 0.907175 Mn\n0.437564 0.644888 0.592825 Mn\n0.530273 0.107533 0.569921 Mn\n0.469727 0.607533 0.930079 Mn\n0.469727 0.892467 0.430079 Mn\n0.530273 0.392467 0.069921 Mn\n0.797962 0.788742 0.730699 Mn\n0.202038 0.288742 0.769301 Mn\n0.202038 0.211258 0.269301 Mn\n0.797962 0.711258 0.230699 Mn\n0.746503 0.324440 0.717225 Mn\n0.253497 0.824440 0.782775 Mn\n0.253497 0.675560 0.282775 Mn\n0.746503 0.175560 0.217225 Mn\n0.731629 0.414189 0.867606 Mn\n0.268371 0.914189 0.632394 Mn\n0.268371 0.585811 0.132394 Mn\n0.731629 0.085811 0.367606 Mn\n0.958504 0.112709 0.870293 Mn\n0.041495 0.612709 0.629707 Mn\n0.041495 0.887291 0.129707 Mn\n0.958504 0.387291 0.370293 Mn\n0.968935 0.117229 0.637120 Mn\n0.031065 0.617229 0.862880 Mn\n0.031065 0.882771 0.362880 Mn\n0.968935 0.382771 0.137120 Mn\n0.250835 0.368277 0.597459 Mn\n0.749165 0.868277 0.902541 Mn\n0.749165 0.631723 0.402541 Mn\n0.250835 0.131723 0.097459 Mn\n0.520471 0.055028 0.757266 Mn\n0.479529 0.555028 0.742734 Mn\n0.479529 0.944972 0.242734 Mn\n0.520471 0.444972 0.257266 Mn\n0.766032 0.802769 0.542618 Mn\n0.233968 0.302769 0.957382 Mn\n0.233968 0.197231 0.457382 Mn\n0.766032 0.697231 0.042618 Mn\n0.745293 0.426138 0.568358 Co\n0.254707 0.926138 0.931642 Co\n0.254707 0.573862 0.431642 Co\n0.745293 0.073862 0.068358 Co\n0.524217 0.430592 0.638293 N\n0.475783 0.930592 0.861707 N\n0.475783 0.569408 0.361707 N\n0.524217 0.069408 0.138293 N\n0.518361 0.282573 0.797970 N\n0.481639 0.782573 0.702030 N\n0.481639 0.717427 0.202030 N\n0.518361 0.217427 0.297970 N\n0.811378 0.071687 0.962007 N\n0.188622 0.571687 0.537993 N\n0.188622 0.928313 0.037993 N\n0.811378 0.428313 0.462007 N\n0.478377 0.865928 0.548080 N\n0.521623 0.365928 0.951920 N\n0.521623 0.134072 0.451920 N\n0.478377 0.634072 0.048080 N\n0.694759 0.100661 0.673128 N\n0.305241 0.600661 0.826872 N\n0.305241 0.899339 0.326872 N\n0.694759 0.399339 0.173128 N\n0.996741 0.374011 0.655603 N\n0.003259 0.874011 0.844397 N\n0.003259 0.625989 0.344397 N\n0.996741 0.125989 0.155603 N\n0.035181 0.346636 0.867342 N\n0.964819 0.846636 0.632658 N\n0.964819 0.653364 0.132658 N\n0.035181 0.153364 0.367342 N\n0.221600 0.134872 0.568754 N\n0.778400 0.634872 0.931246 N\n0.778400 0.865128 0.431246 N\n0.221600 0.365128 0.068754 N\n0.219362 0.055508 0.728538 N\n0.780638 0.555508 0.771462 N\n0.780638 0.944492 0.271462 N\n0.219362 0.444492 0.228538 N\n","nsites":80,"nelements":3,"elements":["Mn","Co","N"],"chemical_system":"Co-Mn-N","density":6.095464886539739,"density_atomic":0.09997017951682682,"volume":800.2386350275036,"volume_molar":6.023937127157367,"formula_full":"Mn40 Co4 N36","formula_reduced":"Mn10CoN9","formula_anonymous":"AB9C10","energy":-713.08294901,"energy_per_atom":-8.913536862625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-700.08694901,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":44.7483698,"is_theoretical":true,"updated_at":"2021-11-28T01:35:00.878000Z","spacegroup":14},{"id":"mp-1182476","created_at":"2022-09-04T14:46:15.268520Z","structure_string":"Na8 Te2 H20 Se4 O32\n1.0\n5.291714 -0.088181 0.000000\n-2.389461 11.134076 0.000000\n0.000000 0.000000 13.631122\nNa Te H Se O\n8 2 20 4 32\ndirect\n0.128555 0.224735 0.666991 Na\n0.871445 0.775265 0.333009 Na\n0.721920 0.138865 0.953967 Na\n0.721920 0.638865 0.546033 Na\n0.871445 0.275265 0.166991 Na\n0.128555 0.724735 0.833009 Na\n0.278080 0.361135 0.453967 Na\n0.278080 0.861135 0.046033 Na\n0.000000 0.500000 0.000000 Te\n0.000000 0.000000 0.500000 Te\n0.114136 0.064754 0.090292 H\n0.114136 0.564754 0.409708 H\n0.885864 0.435246 0.590292 H\n0.065549 0.821201 0.649534 H\n0.885864 0.935246 0.909708 H\n0.307441 0.738219 0.503927 H\n0.307441 0.238219 0.996073 H\n0.199027 0.108157 0.943429 H\n0.934451 0.678799 0.149534 H\n0.065549 0.321201 0.850466 H\n0.806046 0.799496 0.705585 H\n0.199027 0.608157 0.556571 H\n0.934451 0.178799 0.350466 H\n0.692559 0.261781 0.496073 H\n0.692559 0.761781 0.003927 H\n0.800973 0.391843 0.443429 H\n0.193954 0.200504 0.294415 H\n0.800973 0.891843 0.056571 H\n0.806046 0.299496 0.794415 H\n0.193954 0.700504 0.205585 H\n0.502330 0.002351 0.686719 Se\n0.497670 0.997649 0.313281 Se\n0.502330 0.502351 0.813281 Se\n0.497670 0.497649 0.186719 Se\n0.262956 0.438461 0.906373 O\n0.195035 0.451547 0.117574 O\n0.805307 0.844220 0.495104 O\n0.737044 0.561539 0.093627 O\n0.303167 0.152275 0.999383 O\n0.804965 0.548453 0.882426 O\n0.241656 0.430497 0.620495 O\n0.303167 0.652275 0.500617 O\n0.464317 0.138227 0.713986 O\n0.535683 0.861773 0.286014 O\n0.758344 0.569503 0.379505 O\n0.021280 0.993444 0.872515 O\n0.758344 0.069503 0.120495 O\n0.978720 0.006556 0.127485 O\n0.696833 0.847725 0.000617 O\n0.464317 0.638227 0.786014 O\n0.737044 0.061539 0.406373 O\n0.696833 0.347725 0.499383 O\n0.938941 0.257628 0.814207 O\n0.195035 0.951547 0.382426 O\n0.262956 0.938461 0.593627 O\n0.194693 0.155780 0.504896 O\n0.061059 0.742372 0.185793 O\n0.061059 0.242372 0.314207 O\n0.241656 0.930497 0.879505 O\n0.978720 0.506556 0.372515 O\n0.938941 0.757628 0.685793 O\n0.805307 0.344220 0.004896 O\n0.535683 0.361773 0.213986 O\n0.021280 0.493444 0.627485 O\n0.804965 0.048453 0.617574 O\n0.194693 0.655780 0.995104 O\n","nsites":66,"nelements":5,"elements":["Na","Te","H","Se","O"],"chemical_system":"H-Na-O-Se-Te","density":2.6707571329102704,"density_atomic":0.08247412231281388,"volume":800.2510138837291,"volume_molar":7.301854922637168,"formula_full":"Na8 Te2 H20 Se4 O32","formula_reduced":"Na4TeH10(SeO8)2","formula_anonymous":"AB2C4D10E16","energy":-342.04708266,"energy_per_atom":-5.1825315554545455,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-320.06308266,"band_gap":0.9167,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0012548,"is_theoretical":true,"updated_at":"2021-11-28T01:37:31.815000Z","spacegroup":14},{"id":"mp-23651","created_at":"2022-09-04T14:41:29.271419Z","structure_string":"Na8 Al6 Ge6 I2 O24\n1.0\n9.284161 0.000000 0.000000\n0.000000 9.284161 0.000000\n0.000000 0.000000 9.284161\nNa Al Ge I O\n8 6 6 2 24\ndirect\n0.193065 0.193065 0.193065 Na\n0.306935 0.693065 0.306935 Na\n0.306935 0.306935 0.693065 Na\n0.693065 0.306935 0.306935 Na\n0.806935 0.806935 0.193065 Na\n0.193065 0.806935 0.806935 Na\n0.806935 0.193065 0.806935 Na\n0.693065 0.693065 0.693065 Na\n0.500000 0.250000 0.000000 Al\n0.000000 0.500000 0.250000 Al\n0.000000 0.500000 0.750000 Al\n0.250000 0.000000 0.500000 Al\n0.750000 0.000000 0.500000 Al\n0.500000 0.750000 0.000000 Al\n0.750000 0.500000 0.000000 Ge\n0.000000 0.750000 0.500000 Ge\n0.250000 0.500000 0.000000 Ge\n0.500000 0.000000 0.750000 Ge\n0.500000 0.000000 0.250000 Ge\n0.000000 0.250000 0.500000 Ge\n0.500000 0.500000 0.500000 I\n0.000000 0.000000 0.000000 I\n0.646676 0.937247 0.646976 O\n0.646676 0.062753 0.353024 O\n0.937247 0.646976 0.646676 O\n0.062753 0.646976 0.353324 O\n0.646976 0.646676 0.937247 O\n0.353024 0.353324 0.937247 O\n0.853324 0.853024 0.437247 O\n0.853324 0.146976 0.562753 O\n0.146676 0.853024 0.562753 O\n0.146976 0.562753 0.853324 O\n0.562753 0.146676 0.853024 O\n0.562753 0.853324 0.146976 O\n0.853024 0.437247 0.853324 O\n0.437247 0.853324 0.853024 O\n0.853024 0.562753 0.146676 O\n0.146976 0.437247 0.146676 O\n0.437247 0.146676 0.146976 O\n0.353024 0.646676 0.062753 O\n0.646976 0.353324 0.062753 O\n0.937247 0.353024 0.353324 O\n0.062753 0.353024 0.646676 O\n0.353324 0.062753 0.646976 O\n0.146676 0.146976 0.437247 O\n0.353324 0.937247 0.353024 O\n","nsites":46,"nelements":5,"elements":["Na","Al","Ge","I","O"],"chemical_system":"Al-Ge-I-Na-O","density":2.945362390009368,"density_atomic":0.057481731581519535,"volume":800.2542500788037,"volume_molar":10.476616821223471,"formula_full":"Na8 Al6 Ge6 I2 O24","formula_reduced":"Na4Al3Ge3IO12","formula_anonymous":"AB3C3D4E12","energy":-300.62429353,"energy_per_atom":-6.535310728913044,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-283.37829353,"band_gap":3.5222,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0022621,"is_theoretical":false,"updated_at":"2021-11-28T01:35:29.102000Z","spacegroup":218},{"id":"mp-554483","created_at":"2022-09-04T14:41:24.783604Z","structure_string":"K2 Cd6 H16 Cl14 O8\n1.0\n16.254891 0.000000 0.000000\n0.000000 6.790571 0.000000\n0.000000 0.259844 7.250014\nK Cd H Cl O\n2 6 16 14 8\ndirect\n0.250000 0.028307 0.322985 K\n0.750000 0.971693 0.677015 K\n0.096367 0.492265 0.162130 Cd\n0.903633 0.507735 0.837870 Cd\n0.596367 0.507735 0.837870 Cd\n0.000000 0.000000 0.000000 Cd\n0.403633 0.492265 0.162130 Cd\n0.500000 0.000000 0.000000 Cd\n0.750000 0.594011 0.232684 H\n0.575981 0.728300 0.489076 H\n0.162589 0.381493 0.526211 H\n0.337411 0.381493 0.526211 H\n0.202568 0.909948 0.757933 H\n0.297432 0.909948 0.757933 H\n0.075981 0.271700 0.510924 H\n0.797432 0.090052 0.242067 H\n0.662589 0.618507 0.473789 H\n0.702568 0.090052 0.242067 H\n0.837411 0.618507 0.473789 H\n0.750000 0.387282 0.337834 H\n0.250000 0.612718 0.662166 H\n0.924019 0.728300 0.489076 H\n0.424019 0.271700 0.510924 H\n0.250000 0.405989 0.767316 H\n0.858594 0.823378 0.027403 Cl\n0.250000 0.615407 0.146701 Cl\n0.141406 0.176622 0.972597 Cl\n0.750000 0.384593 0.853299 Cl\n0.952988 0.188618 0.682418 Cl\n0.047012 0.811382 0.317582 Cl\n0.554344 0.326483 0.165126 Cl\n0.945656 0.326483 0.165126 Cl\n0.445656 0.673517 0.834874 Cl\n0.054344 0.673517 0.834874 Cl\n0.452988 0.811382 0.317582 Cl\n0.547012 0.188618 0.682418 Cl\n0.358594 0.176622 0.972597 Cl\n0.641406 0.823378 0.027403 Cl\n0.750000 0.129225 0.315658 O\n0.750000 0.532308 0.356807 O\n0.625636 0.689554 0.559348 O\n0.374364 0.310446 0.440652 O\n0.874364 0.689554 0.559348 O\n0.250000 0.870775 0.684342 O\n0.125636 0.310446 0.440652 O\n0.250000 0.467692 0.643193 O\n","nsites":46,"nelements":5,"elements":["K","Cd","H","Cl","O"],"chemical_system":"Cd-Cl-H-K-O","density":2.890750142100972,"density_atomic":0.05748157117782259,"volume":800.2564832073973,"volume_molar":10.476646056472877,"formula_full":"K2 Cd6 H16 Cl14 O8","formula_reduced":"KCd3H8Cl7O4","formula_anonymous":"AB3C4D7E8","energy":-193.79819372,"energy_per_atom":-4.213004211304348,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-179.70619372,"band_gap":3.2896,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0006449,"is_theoretical":false,"updated_at":"2021-11-28T01:35:20.611000Z","spacegroup":11},{"id":"mp-1093685","created_at":"2022-09-04T14:40:04.756028Z","structure_string":"Hf1 Ta1 Fe2\n1.0\n-4.475420 5.638526 7.928334\n4.475420 -5.638526 7.928334\n4.475420 5.638526 -7.928334\nHf Ta Fe\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Hf\n0.000000 0.500000 0.500000 Ta\n0.000000 0.255598 0.255598 Fe\n0.000000 0.744402 0.744402 Fe\n","nsites":4,"nelements":3,"elements":["Hf","Ta","Fe"],"chemical_system":"Fe-Hf-Ta","density":0.9775671252330177,"density_atomic":0.004998258080193613,"volume":800.2788042999683,"volume_molar":120.48479016847256,"formula_full":"Hf1 Ta1 Fe2","formula_reduced":"HfTaFe2","formula_anonymous":"ABC2","energy":-23.63030445,"energy_per_atom":-5.9075761125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-23.63030445,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.157065,"is_theoretical":true,"updated_at":"2021-11-28T01:34:48.606000Z","spacegroup":71},{"id":"mp-1233033","created_at":"2022-09-04T14:39:07.153212Z","structure_string":"Ca1 P4 Br12 O4\n1.0\n5.862001 -0.341711 0.000315\n-0.391815 11.714923 0.026822\n-0.002267 0.025580 11.676384\nCa P Br O\n1 4 12 4\ndirect\n0.419451 0.014264 0.246396 Ca\n0.372112 0.329309 0.246711 P\n0.604126 0.686177 0.745751 P\n0.927988 0.184653 0.744398 P\n0.043804 0.748084 0.244398 P\n0.828317 0.668364 0.596740 Br\n0.910445 0.040538 0.247066 Br\n0.310025 0.827042 0.401822 Br\n0.701127 0.167508 0.894954 Br\n0.172591 0.360444 0.399022 Br\n0.826567 0.666488 0.895354 Br\n0.371119 0.528165 0.745172 Br\n0.698467 0.163746 0.595267 Br\n0.109737 0.029708 0.746737 Br\n0.173351 0.359883 0.093615 Br\n0.310092 0.831039 0.088062 Br\n0.655617 0.461755 0.245923 Br\n0.492547 0.793845 0.745787 O\n0.075461 0.293589 0.742290 O\n0.446032 0.210683 0.247500 O\n0.061444 0.622217 0.243434 O\n","nsites":21,"nelements":4,"elements":["Ca","P","Br","O"],"chemical_system":"Br-Ca-O-P","density":2.4625750595181914,"density_atomic":0.026240693730470086,"volume":800.2837202286038,"volume_molar":22.949624815014822,"formula_full":"Ca1 P4 Br12 O4","formula_reduced":"CaP4(Br3O)4","formula_anonymous":"AB4C4D12","energy":-92.44118286,"energy_per_atom":-4.401961088571428,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-83.28518286,"band_gap":2.1948,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:34:31.030000Z","spacegroup":6},{"id":"mp-1212983","created_at":"2022-09-04T14:39:06.246487Z","structure_string":"Er16 Mg4 Ge16\n1.0\n7.172791 0.000000 0.000000\n0.000000 7.717218 0.000000\n0.000000 0.000000 14.458651\nEr Mg Ge\n16 4 16\ndirect\n0.008929 0.182689 0.094535 Er\n0.991071 0.817311 0.905465 Er\n0.491071 0.682689 0.905465 Er\n0.991071 0.817311 0.594535 Er\n0.508929 0.317311 0.094535 Er\n0.008929 0.182689 0.405465 Er\n0.508929 0.317311 0.405465 Er\n0.491071 0.682689 0.594535 Er\n0.330872 0.177223 0.626581 Er\n0.669128 0.822777 0.373419 Er\n0.169128 0.677223 0.373419 Er\n0.669128 0.822777 0.126581 Er\n0.830872 0.322777 0.626581 Er\n0.330872 0.177223 0.873419 Er\n0.830872 0.322777 0.873419 Er\n0.169128 0.677223 0.126581 Er\n0.160880 0.515712 0.750000 Mg\n0.839120 0.484288 0.250000 Mg\n0.339120 0.015712 0.250000 Mg\n0.660880 0.984288 0.750000 Mg\n0.024910 0.091646 0.750000 Ge\n0.975090 0.908354 0.250000 Ge\n0.475090 0.591646 0.250000 Ge\n0.524910 0.408354 0.750000 Ge\n0.172086 0.465892 0.536175 Ge\n0.827914 0.534108 0.463825 Ge\n0.327914 0.965892 0.463825 Ge\n0.827914 0.534108 0.036175 Ge\n0.672086 0.034108 0.536175 Ge\n0.172086 0.465892 0.963825 Ge\n0.672086 0.034108 0.963825 Ge\n0.327914 0.965892 0.036175 Ge\n0.289274 0.861059 0.750000 Ge\n0.710726 0.138941 0.250000 Ge\n0.210726 0.361059 0.250000 Ge\n0.789274 0.638941 0.750000 Ge\n","nsites":36,"nelements":3,"elements":["Er","Mg","Ge"],"chemical_system":"Er-Ge-Mg","density":8.165518566525613,"density_atomic":0.044980655556507924,"volume":800.3440491162744,"volume_molar":13.388290333907106,"formula_full":"Er16 Mg4 Ge16","formula_reduced":"Er4MgGe4","formula_anonymous":"AB4C4","energy":-182.03776888,"energy_per_atom":-5.056604691111111,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-182.03776888,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0030985,"is_theoretical":true,"updated_at":"2021-11-28T01:34:37.819000Z","spacegroup":62},{"id":"mp-1197221","created_at":"2022-09-04T14:46:53.117617Z","structure_string":"Er4 S6 O40\n1.0\n3.278242 6.722716 0.000000\n-3.278242 6.722716 0.000000\n0.000000 3.027637 18.157786\nEr S O\n4 6 40\ndirect\n0.150876 0.182421 0.104583 Er\n0.817579 0.849124 0.395417 Er\n0.849124 0.817579 0.895417 Er\n0.182421 0.150876 0.604583 Er\n0.707949 0.292051 0.250000 S\n0.292051 0.707949 0.750000 S\n0.239431 0.190608 0.910354 S\n0.809392 0.760569 0.589646 S\n0.760569 0.809392 0.089646 S\n0.190608 0.239431 0.410354 S\n0.316159 0.367589 0.070910 O\n0.632411 0.683841 0.429090 O\n0.683841 0.632411 0.929090 O\n0.367589 0.316159 0.570910 O\n0.858306 0.204551 0.067267 O\n0.795449 0.141694 0.432733 O\n0.141694 0.795449 0.932733 O\n0.204551 0.858306 0.567267 O\n0.115027 0.878249 0.131178 O\n0.121751 0.884973 0.368822 O\n0.884973 0.121751 0.868822 O\n0.878249 0.115027 0.631178 O\n0.344114 0.255399 0.183515 O\n0.744601 0.655886 0.316485 O\n0.655886 0.744601 0.816485 O\n0.255399 0.344114 0.683515 O\n0.526336 0.387358 0.198255 O\n0.612642 0.473664 0.301745 O\n0.473664 0.612642 0.801745 O\n0.387358 0.526336 0.698255 O\n0.921328 0.238618 0.209236 O\n0.761382 0.078672 0.290764 O\n0.078672 0.761382 0.790764 O\n0.238618 0.921328 0.709236 O\n0.229280 0.093068 0.985599 O\n0.906932 0.770720 0.514401 O\n0.770720 0.906932 0.014401 O\n0.093068 0.229280 0.485599 O\n0.915046 0.557078 0.089307 O\n0.442922 0.084954 0.410693 O\n0.084954 0.442922 0.910693 O\n0.557078 0.915046 0.589307 O\n0.526350 0.880871 0.112352 O\n0.119129 0.473650 0.387648 O\n0.473650 0.119129 0.887648 O\n0.880871 0.526350 0.612352 O\n0.182590 0.113103 0.853519 O\n0.886897 0.817410 0.646481 O\n0.817410 0.886897 0.146481 O\n0.113103 0.182590 0.353519 O\n","nsites":50,"nelements":3,"elements":["Er","S","O"],"chemical_system":"Er-O-S","density":3.115067225250545,"density_atomic":0.06247285308599645,"volume":800.3476314932014,"volume_molar":9.639612187569336,"formula_full":"Er4 S6 O40","formula_reduced":"Er2S3O20","formula_anonymous":"A2B3C20","energy":-298.58361192,"energy_per_atom":-5.9716722384,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-271.10361192,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":31.9833501,"is_theoretical":false,"updated_at":"2021-11-28T01:37:40.874000Z","spacegroup":15},{"id":"mp-1214639","created_at":"2022-09-04T14:44:50.625345Z","structure_string":"Ba6 Ho2 B18 O36\n1.0\n3.635895 -6.297555 0.000000\n3.635895 6.297555 0.000000\n0.000000 0.000000 17.477895\nBa Ho B O\n6 2 18 36\ndirect\n0.666667 0.333333 0.867776 Ba\n0.333333 0.666667 0.132224 Ba\n0.333333 0.666667 0.367776 Ba\n0.666667 0.333333 0.632224 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.000000 Ho\n0.000000 0.000000 0.500000 Ho\n0.550380 0.834840 0.918341 B\n0.449620 0.165160 0.081659 B\n0.284460 0.449620 0.918341 B\n0.449620 0.165160 0.418341 B\n0.715540 0.550380 0.081659 B\n0.550380 0.834840 0.581659 B\n0.165160 0.715540 0.918341 B\n0.715540 0.550380 0.418341 B\n0.834840 0.284460 0.081659 B\n0.284460 0.449620 0.581659 B\n0.834840 0.284460 0.418341 B\n0.165160 0.715540 0.581659 B\n0.504800 0.622201 0.750000 B\n0.495200 0.377799 0.250000 B\n0.117400 0.495200 0.750000 B\n0.882600 0.504800 0.250000 B\n0.377799 0.882600 0.750000 B\n0.622201 0.117400 0.250000 B\n0.541989 0.833028 0.750000 O\n0.458011 0.166972 0.250000 O\n0.291039 0.458011 0.750000 O\n0.708961 0.541989 0.250000 O\n0.166972 0.708961 0.750000 O\n0.833028 0.291039 0.250000 O\n0.920049 0.332920 0.750000 O\n0.079951 0.667080 0.250000 O\n0.412871 0.079951 0.750000 O\n0.587129 0.920049 0.250000 O\n0.667080 0.587129 0.750000 O\n0.332920 0.412871 0.250000 O\n0.750214 0.994644 0.919430 O\n0.249786 0.005356 0.080570 O\n0.244430 0.249786 0.919430 O\n0.249786 0.005356 0.419430 O\n0.755570 0.750214 0.080570 O\n0.750214 0.994644 0.580570 O\n0.005356 0.755570 0.919430 O\n0.755570 0.750214 0.419430 O\n0.994644 0.244430 0.080570 O\n0.244430 0.249786 0.580570 O\n0.994644 0.244430 0.419430 O\n0.005356 0.755570 0.580570 O\n0.496477 0.619557 0.918035 O\n0.503523 0.380443 0.081965 O\n0.123079 0.503523 0.918035 O\n0.503523 0.380443 0.418035 O\n0.876921 0.496477 0.081965 O\n0.496477 0.619557 0.581965 O\n0.380443 0.876921 0.918035 O\n0.876921 0.496477 0.418035 O\n0.619557 0.123079 0.081965 O\n0.123079 0.503523 0.581965 O\n0.619557 0.123079 0.418035 O\n0.380443 0.876921 0.581965 O\n","nsites":62,"nelements":4,"elements":["Ba","Ho","B","O"],"chemical_system":"B-Ba-Ho-O","density":3.992471323544089,"density_atomic":0.07746209988419032,"volume":800.3914184187244,"volume_molar":7.7743061045380895,"formula_full":"Ba6 Ho2 B18 O36","formula_reduced":"Ba3Ho(BO2)9","formula_anonymous":"AB3C9D18","energy":-513.38083351,"energy_per_atom":-8.280336024354838,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-488.64883351,"band_gap":5.1913,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0027711,"is_theoretical":true,"updated_at":"2021-11-28T01:36:42.746000Z","spacegroup":176}]}