{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_gap_direct&page=51","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_gap_direct&page=49","results":[{"id":"mp-557024","created_at":"2022-09-04T14:39:09.311736Z","structure_string":"Si48 O96\n1.0\n14.434509 0.000000 0.000000\n0.000000 14.434509 0.000000\n0.000000 0.000000 14.434509\nSi O\n48 96\ndirect\n0.104593 0.727594 0.808468 Si\n0.727594 0.191532 0.895407 Si\n0.191532 0.104593 0.272406 Si\n0.104593 0.272406 0.808468 Si\n0.104593 0.272406 0.191532 Si\n0.772406 0.604593 0.308468 Si\n0.272406 0.191532 0.104593 Si\n0.308468 0.227594 0.604593 Si\n0.604593 0.308468 0.227594 Si\n0.395407 0.691532 0.772406 Si\n0.308468 0.772406 0.395407 Si\n0.308468 0.227594 0.395407 Si\n0.808468 0.895407 0.272406 Si\n0.808468 0.104593 0.727594 Si\n0.191532 0.895407 0.272406 Si\n0.727594 0.808468 0.104593 Si\n0.727594 0.191532 0.104593 Si\n0.772406 0.395407 0.308468 Si\n0.604593 0.691532 0.227594 Si\n0.395407 0.308468 0.772406 Si\n0.308468 0.772406 0.604593 Si\n0.895407 0.272406 0.191532 Si\n0.272406 0.808468 0.104593 Si\n0.191532 0.895407 0.727594 Si\n0.191532 0.104593 0.727594 Si\n0.691532 0.227594 0.604593 Si\n0.395407 0.308468 0.227594 Si\n0.227594 0.604593 0.308468 Si\n0.227594 0.604593 0.691532 Si\n0.727594 0.808468 0.895407 Si\n0.604593 0.691532 0.772406 Si\n0.104593 0.727594 0.191532 Si\n0.772406 0.604593 0.691532 Si\n0.691532 0.772406 0.395407 Si\n0.808468 0.895407 0.727594 Si\n0.808468 0.104593 0.272406 Si\n0.895407 0.727594 0.808468 Si\n0.691532 0.227594 0.395407 Si\n0.395407 0.691532 0.227594 Si\n0.772406 0.395407 0.691532 Si\n0.227594 0.395407 0.308468 Si\n0.895407 0.272406 0.808468 Si\n0.227594 0.395407 0.691532 Si\n0.272406 0.191532 0.895407 Si\n0.272406 0.808468 0.895407 Si\n0.604593 0.308468 0.772406 Si\n0.691532 0.772406 0.604593 Si\n0.895407 0.727594 0.191532 Si\n0.107209 0.821022 0.743106 O\n0.821022 0.743106 0.892791 O\n0.847279 0.000000 0.287486 O\n0.321022 0.392791 0.756894 O\n0.712514 0.152721 0.000000 O\n0.607209 0.243106 0.678978 O\n0.000000 0.712514 0.847279 O\n0.500000 0.652721 0.787486 O\n0.743106 0.107209 0.821022 O\n0.107209 0.178978 0.743106 O\n0.135722 0.635722 0.750000 O\n0.635722 0.750000 0.864278 O\n0.500000 0.347279 0.212514 O\n0.892791 0.178978 0.743106 O\n0.250000 0.135722 0.364278 O\n0.743106 0.892791 0.821022 O\n0.212514 0.500000 0.652721 O\n0.256894 0.107209 0.178978 O\n0.135722 0.635722 0.250000 O\n0.243106 0.678978 0.607209 O\n0.743106 0.892791 0.178978 O\n0.107209 0.821022 0.256894 O\n0.250000 0.864278 0.635722 O\n0.787486 0.500000 0.347279 O\n0.347279 0.787486 0.500000 O\n0.756894 0.678978 0.392791 O\n0.364278 0.750000 0.864278 O\n0.750000 0.864278 0.364278 O\n0.712514 0.847279 0.000000 O\n0.178978 0.743106 0.107209 O\n0.678978 0.392791 0.756894 O\n0.500000 0.347279 0.787486 O\n0.347279 0.212514 0.500000 O\n0.000000 0.287486 0.847279 O\n0.392791 0.243106 0.678978 O\n0.750000 0.135722 0.364278 O\n0.750000 0.135722 0.635722 O\n0.750000 0.864278 0.635722 O\n0.652721 0.212514 0.500000 O\n0.821022 0.256894 0.107209 O\n0.250000 0.135722 0.635722 O\n0.892791 0.821022 0.256894 O\n0.135722 0.364278 0.750000 O\n0.607209 0.756894 0.678978 O\n0.256894 0.107209 0.821022 O\n0.364278 0.250000 0.135722 O\n0.135722 0.364278 0.250000 O\n0.178978 0.256894 0.107209 O\n0.743106 0.107209 0.178978 O\n0.243106 0.678978 0.392791 O\n0.178978 0.256894 0.892791 O\n0.500000 0.652721 0.212514 O\n0.256894 0.892791 0.178978 O\n0.787486 0.500000 0.652721 O\n0.364278 0.250000 0.864278 O\n0.000000 0.287486 0.152721 O\n0.864278 0.364278 0.750000 O\n0.256894 0.892791 0.821022 O\n0.321022 0.392791 0.243106 O\n0.678978 0.392791 0.243106 O\n0.635722 0.750000 0.135722 O\n0.635722 0.250000 0.864278 O\n0.152721 0.000000 0.287486 O\n0.635722 0.250000 0.135722 O\n0.392791 0.756894 0.321022 O\n0.152721 0.000000 0.712514 O\n0.892791 0.821022 0.743106 O\n0.892791 0.178978 0.256894 O\n0.243106 0.321022 0.392791 O\n0.287486 0.152721 0.000000 O\n0.287486 0.847279 0.000000 O\n0.392791 0.756894 0.678978 O\n0.243106 0.321022 0.607209 O\n0.107209 0.178978 0.256894 O\n0.178978 0.743106 0.892791 O\n0.607209 0.243106 0.321022 O\n0.364278 0.750000 0.135722 O\n0.864278 0.364278 0.250000 O\n0.212514 0.500000 0.347279 O\n0.392791 0.243106 0.321022 O\n0.864278 0.635722 0.250000 O\n0.678978 0.607209 0.243106 O\n0.821022 0.256894 0.892791 O\n0.321022 0.607209 0.243106 O\n0.652721 0.787486 0.500000 O\n0.000000 0.712514 0.152721 O\n0.250000 0.864278 0.364278 O\n0.756894 0.678978 0.607209 O\n0.756894 0.321022 0.392791 O\n0.321022 0.607209 0.756894 O\n0.678978 0.607209 0.756894 O\n0.607209 0.756894 0.321022 O\n0.821022 0.743106 0.107209 O\n0.864278 0.635722 0.750000 O\n0.756894 0.321022 0.607209 O\n0.847279 0.000000 0.712514 O\n","nsites":144,"nelements":2,"elements":["Si","O"],"chemical_system":"O-Si","density":1.5923747917106772,"density_atomic":0.0478802539515546,"volume":3007.502845446469,"volume_molar":12.577503799568865,"formula_full":"Si48 O96","formula_reduced":"SiO2","formula_anonymous":"AB2","energy":-1197.79126083,"energy_per_atom":-8.317994866875,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1131.83926083,"band_gap":5.6822,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0019212,"is_theoretical":true,"updated_at":"2021-11-28T01:34:39.487000Z","spacegroup":223},{"id":"mp-1192133","created_at":"2022-09-04T14:39:09.320180Z","structure_string":"Li4 B4 H16\n1.0\n4.402347 0.000000 0.000000\n0.000000 5.837298 0.000000\n0.000000 0.000000 8.613664\nLi B H\n4 4 16\ndirect\n0.750000 0.919260 0.855891 Li\n0.750000 0.580740 0.355891 Li\n0.250000 0.080740 0.144109 Li\n0.250000 0.419260 0.644109 Li\n0.250000 0.348573 0.363743 B\n0.250000 0.151427 0.863743 B\n0.750000 0.651427 0.636257 B\n0.750000 0.848573 0.136257 B\n0.476691 0.318497 0.283216 H\n0.023309 0.181503 0.783216 H\n0.976691 0.681503 0.716784 H\n0.523309 0.818497 0.216784 H\n0.523309 0.681503 0.716784 H\n0.976691 0.818497 0.216784 H\n0.023309 0.318497 0.283216 H\n0.476691 0.181503 0.783216 H\n0.250000 0.208717 0.469452 H\n0.250000 0.291283 0.969452 H\n0.750000 0.791283 0.530548 H\n0.750000 0.708717 0.030548 H\n0.250000 0.547448 0.410959 H\n0.250000 0.952552 0.910959 H\n0.750000 0.452552 0.589041 H\n0.750000 0.047448 0.089041 H\n","nsites":24,"nelements":3,"elements":["Li","B","H"],"chemical_system":"B-H-Li","density":0.6536689696983925,"density_atomic":0.10842443767269544,"volume":221.35231240441956,"volume_molar":5.554228261878787,"formula_full":"Li4 B4 H16","formula_reduced":"LiBH4","formula_anonymous":"ABC4","energy":-99.44191342,"energy_per_atom":-4.143413059166667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-96.57791342,"band_gap":6.3705,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0019861,"is_theoretical":true,"updated_at":"2021-11-28T01:34:27.830000Z","spacegroup":62},{"id":"mp-1025599","created_at":"2022-09-04T14:39:13.928424Z","structure_string":"W3 Se4 S2\n1.0\n1.637592 -2.836393 0.000000\n1.637592 2.836393 0.000000\n0.000000 0.000000 30.268004\nW Se S\n3 4 2\ndirect\n0.000000 0.000000 0.115643 W\n0.000000 0.000000 0.578338 W\n0.333333 0.666667 0.346969 W\n0.000000 0.000000 0.403131 Se\n0.333333 0.666667 0.522140 Se\n0.333333 0.666667 0.634522 Se\n0.000000 0.000000 0.290807 Se\n0.333333 0.666667 0.064620 S\n0.333333 0.666667 0.166670 S\n","nsites":9,"nelements":3,"elements":["W","Se","S"],"chemical_system":"S-Se-W","density":5.50099693626163,"density_atomic":0.032007858478083594,"volume":281.18094830250755,"volume_molar":18.814569441199815,"formula_full":"W3 Se4 S2","formula_reduced":"W3(Se2S)2","formula_anonymous":"A2B3C4","energy":-69.70625765000001,"energy_per_atom":-7.7451397388888905,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-66.81225765,"band_gap":0.6892,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0002302,"is_theoretical":true,"updated_at":"2021-11-28T01:34:41.886000Z","spacegroup":156},{"id":"mp-1212610","created_at":"2022-09-04T14:39:13.886806Z","structure_string":"H18 C6 S2 N8 O6\n1.0\n7.312404 0.406780 -0.048047\n0.140829 7.052013 -2.697185\n0.060969 0.029424 7.930306\nH C S N O\n18 6 2 8 6\ndirect\n0.161281 0.249894 0.595163 H\n0.838719 0.750106 0.404837 H\n0.116721 0.341942 0.415231 H\n0.883279 0.658058 0.584769 H\n0.937090 0.402117 0.122850 H\n0.062910 0.597883 0.877150 H\n0.252964 0.912760 0.071085 H\n0.747036 0.087240 0.928915 H\n0.618109 0.307535 0.346843 H\n0.381891 0.692465 0.653157 H\n0.405012 0.625862 0.416335 H\n0.594988 0.374138 0.583665 H\n0.130656 0.487219 0.141782 H\n0.869344 0.512781 0.858218 H\n0.300311 0.793208 0.270995 H\n0.699689 0.206792 0.729005 H\n0.174164 0.155773 0.126888 H\n0.825836 0.844227 0.873112 H\n0.707801 0.101952 0.448506 C\n0.292199 0.898048 0.551494 C\n0.568246 0.451722 0.050965 C\n0.431754 0.548278 0.949035 C\n0.217365 0.069899 0.339004 C\n0.782635 0.930101 0.660996 C\n0.239221 0.072032 0.750764 S\n0.760779 0.927968 0.249236 S\n0.641369 0.275970 0.461147 N\n0.358631 0.724030 0.538853 N\n0.726714 0.084693 0.616455 N\n0.273286 0.915307 0.383545 N\n0.161688 0.236696 0.461279 N\n0.838312 0.763304 0.538721 N\n0.223722 0.045154 0.164616 N\n0.776278 0.954846 0.835384 N\n0.520040 0.456641 0.205060 O\n0.479960 0.543359 0.794940 O\n0.279852 0.627164 0.031850 O\n0.720148 0.372836 0.968150 O\n0.052350 0.413359 0.188866 O\n0.947650 0.586641 0.811134 O\n","nsites":40,"nelements":5,"elements":["H","C","S","N","O"],"chemical_system":"C-H-N-O-S","density":1.4712080881953808,"density_atomic":0.09779400766147367,"volume":409.02301640469693,"volume_molar":6.157985447172185,"formula_full":"H18 C6 S2 N8 O6","formula_reduced":"H9C3SN4O3","formula_anonymous":"AB3C3D4E9","energy":-249.24717252,"energy_per_atom":-6.231179313,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-241.23117252,"band_gap":3.0945,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0010142,"is_theoretical":true,"updated_at":"2021-11-28T01:34:31.454000Z","spacegroup":2},{"id":"mp-27713","created_at":"2022-09-04T14:39:13.893014Z","structure_string":"V1 Br2 O1\n1.0\n3.588355 -0.001454 -0.965057\n-0.273980 3.496913 -1.027328\n0.093659 0.293499 7.596631\nV Br O\n1 2 1\ndirect\n0.000001 0.000000 0.000000 V\n0.372236 0.871382 0.747927 Br\n0.627764 0.128617 0.252074 Br\n0.999999 0.500000 0.000000 O\n","nsites":4,"nelements":3,"elements":["V","Br","O"],"chemical_system":"Br-O-V","density":3.8898646940906545,"density_atomic":0.041323795146549415,"volume":96.79653056585255,"volume_molar":14.573058303680163,"formula_full":"V1 Br2 O1","formula_reduced":"VBr2O","formula_anonymous":"ABC2","energy":-23.73634304,"energy_per_atom":-5.93408576,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-20.28134304,"band_gap":0.4054,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":1.0002742,"is_theoretical":false,"updated_at":"2021-11-28T01:34:35.499000Z","spacegroup":71},{"id":"mp-776691","created_at":"2022-09-04T14:39:14.077868Z","structure_string":"Li24 V8 F40\n1.0\n5.661756 0.000000 0.000000\n0.000000 12.016350 0.000000\n0.000000 0.000000 12.043269\nLi V F\n24 8 40\ndirect\n0.042936 0.300987 0.330023 Li\n0.042936 0.199013 0.830023 Li\n0.162714 0.082662 0.579865 Li\n0.162714 0.417338 0.079865 Li\n0.230564 0.537492 0.316093 Li\n0.230564 0.962508 0.816093 Li\n0.269436 0.037492 0.316093 Li\n0.269436 0.462508 0.816093 Li\n0.337286 0.917338 0.079865 Li\n0.337286 0.582662 0.579865 Li\n0.457064 0.699013 0.830023 Li\n0.457064 0.800987 0.330023 Li\n0.542936 0.300987 0.169977 Li\n0.542936 0.199013 0.669977 Li\n0.662714 0.417338 0.420135 Li\n0.662714 0.082662 0.920135 Li\n0.730564 0.537492 0.183907 Li\n0.730564 0.962508 0.683907 Li\n0.769436 0.462508 0.683907 Li\n0.769436 0.037492 0.183907 Li\n0.837286 0.582662 0.920135 Li\n0.837286 0.917338 0.420135 Li\n0.957064 0.800987 0.169977 Li\n0.957064 0.699013 0.669977 Li\n0.219162 0.166484 0.072420 V\n0.219162 0.333516 0.572420 V\n0.280838 0.666484 0.072420 V\n0.280838 0.833516 0.572420 V\n0.719162 0.166484 0.427580 V\n0.719162 0.333516 0.927580 V\n0.780838 0.666484 0.427580 V\n0.780838 0.833516 0.927580 V\n0.958944 0.642479 0.146812 F\n0.958944 0.857521 0.646812 F\n0.109218 0.687173 0.507276 F\n0.109218 0.812827 0.007276 F\n0.116980 0.481581 0.661281 F\n0.116980 0.018419 0.161281 F\n0.185148 0.299134 0.192381 F\n0.185148 0.200866 0.692381 F\n0.317717 0.072126 0.930238 F\n0.317717 0.427874 0.430238 F\n0.182283 0.572126 0.930238 F\n0.182283 0.927874 0.430238 F\n0.314852 0.799134 0.192381 F\n0.314852 0.700866 0.692381 F\n0.383020 0.981581 0.661281 F\n0.383020 0.518419 0.161281 F\n0.390782 0.187173 0.507276 F\n0.390782 0.312827 0.007276 F\n0.541056 0.142479 0.146812 F\n0.541056 0.357521 0.646812 F\n0.458944 0.857521 0.853188 F\n0.458944 0.642479 0.353188 F\n0.609218 0.687173 0.992724 F\n0.609218 0.812827 0.492724 F\n0.616980 0.481581 0.838719 F\n0.616980 0.018419 0.338719 F\n0.685148 0.200866 0.807619 F\n0.685148 0.299134 0.307619 F\n0.817717 0.427874 0.069762 F\n0.817717 0.072126 0.569762 F\n0.682283 0.572126 0.569762 F\n0.682283 0.927874 0.069762 F\n0.814852 0.799134 0.307619 F\n0.814852 0.700866 0.807619 F\n0.883020 0.518419 0.338719 F\n0.883020 0.981581 0.838719 F\n0.890782 0.312827 0.492724 F\n0.890782 0.187173 0.992724 F\n0.041056 0.142479 0.353188 F\n0.041056 0.357521 0.853188 F\n","nsites":72,"nelements":3,"elements":["Li","V","F"],"chemical_system":"F-Li-V","density":2.70367068375152,"density_atomic":0.08787480837436898,"volume":819.3474481703759,"volume_molar":6.853091200317789,"formula_full":"Li24 V8 F40","formula_reduced":"Li3VF5","formula_anonymous":"AB3C5","energy":-413.16789203,"energy_per_atom":-5.738442944861111,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-381.08789203,"band_gap":2.7168,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":24.1197705,"is_theoretical":true,"updated_at":"2021-11-28T01:34:43.571000Z","spacegroup":61},{"id":"mp-1232331","created_at":"2022-09-04T14:39:15.717513Z","structure_string":"Pm8 Mg4 S16\n1.0\n8.192812 0.000000 0.000000\n0.000000 7.230968 0.000000\n0.000000 0.000000 11.666255\nPm Mg S\n8 4 16\ndirect\n0.029374 0.750000 0.312829 Pm\n0.970626 0.250000 0.687171 Pm\n0.470626 0.250000 0.812829 Pm\n0.529374 0.750000 0.187171 Pm\n0.085988 0.250000 0.031553 Pm\n0.914012 0.750000 0.968447 Pm\n0.414012 0.750000 0.531553 Pm\n0.585988 0.250000 0.468447 Pm\n0.190214 0.250000 0.414530 Mg\n0.809786 0.750000 0.585470 Mg\n0.309786 0.750000 0.914530 Mg\n0.690214 0.250000 0.085470 Mg\n0.141615 0.496498 0.845128 S\n0.858385 0.503502 0.154872 S\n0.358385 0.503502 0.345128 S\n0.641615 0.496498 0.654872 S\n0.641615 0.003502 0.654872 S\n0.358385 0.996498 0.345128 S\n0.858385 0.996498 0.154872 S\n0.141615 0.003502 0.845128 S\n0.909797 0.250000 0.446362 S\n0.090203 0.750000 0.553638 S\n0.590203 0.750000 0.946362 S\n0.409797 0.250000 0.053638 S\n0.205911 0.750000 0.109014 S\n0.794089 0.250000 0.890986 S\n0.294089 0.250000 0.609014 S\n0.705911 0.750000 0.390986 S\n","nsites":28,"nelements":3,"elements":["Pm","Mg","S"],"chemical_system":"Mg-Pm-S","density":4.25329259509898,"density_atomic":0.04051325499531676,"volume":691.1318284160761,"volume_molar":14.86461840870635,"formula_full":"Pm8 Mg4 S16","formula_reduced":"Pm2MgS4","formula_anonymous":"AB2C4","energy":-165.51960273,"energy_per_atom":-5.911414383214286,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-157.47160273,"band_gap":1.6442,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0023491,"is_theoretical":true,"updated_at":"2021-11-28T01:34:27.231000Z","spacegroup":62},{"id":"mp-556567","created_at":"2022-09-04T14:39:15.790314Z","structure_string":"Ba4 H64 C16 S16 N8 O40\n1.0\n8.171641 0.000000 0.000000\n0.000000 8.313482 0.000000\n0.000000 4.785502 23.410974\nBa H C S N O\n4 64 16 16 8 40\ndirect\n0.314302 0.123593 0.067353 Ba\n0.685698 0.876407 0.932647 Ba\n0.814302 0.876407 0.432647 Ba\n0.185698 0.123593 0.567353 Ba\n0.089484 0.092375 0.805851 H\n0.228678 0.017676 0.434731 H\n0.763086 0.433929 0.247933 H\n0.282649 0.502109 0.184184 H\n0.212977 0.750929 0.926039 H\n0.259373 0.534528 0.938782 H\n0.905128 0.096619 0.763666 H\n0.601247 0.844238 0.085030 H\n0.910516 0.907625 0.194149 H\n0.497789 0.606416 0.871380 H\n0.094872 0.903381 0.236334 H\n0.736914 0.433929 0.747933 H\n0.002211 0.606416 0.371380 H\n0.101247 0.155762 0.414970 H\n0.602168 0.930763 0.767377 H\n0.712977 0.249071 0.573961 H\n0.067446 0.442068 0.738834 H\n0.567446 0.557932 0.761166 H\n0.728678 0.982324 0.065269 H\n0.029416 0.522187 0.122303 H\n0.263086 0.566071 0.252067 H\n0.430397 0.684456 0.660422 H\n0.502211 0.393584 0.128620 H\n0.066880 0.604649 0.961877 H\n0.638077 0.644503 0.640663 H\n0.997789 0.393584 0.628620 H\n0.217351 0.502109 0.684184 H\n0.621469 0.252402 0.155218 H\n0.861923 0.644503 0.140663 H\n0.932554 0.557932 0.261166 H\n0.236914 0.566071 0.752067 H\n0.740627 0.465472 0.061218 H\n0.566880 0.395351 0.538123 H\n0.970584 0.477813 0.877697 H\n0.410516 0.092375 0.305851 H\n0.102168 0.069237 0.732623 H\n0.433120 0.604649 0.461877 H\n0.361923 0.355497 0.359337 H\n0.771322 0.982324 0.565269 H\n0.398753 0.155762 0.914970 H\n0.397832 0.069237 0.232623 H\n0.405128 0.903381 0.736334 H\n0.878531 0.252402 0.655218 H\n0.930397 0.315544 0.839578 H\n0.787023 0.249071 0.073961 H\n0.287023 0.750929 0.426039 H\n0.138077 0.355497 0.859337 H\n0.271322 0.017676 0.934731 H\n0.759373 0.465472 0.561218 H\n0.898753 0.844238 0.585030 H\n0.717351 0.497891 0.815816 H\n0.933120 0.395351 0.038123 H\n0.529416 0.477813 0.377697 H\n0.121469 0.747598 0.344782 H\n0.594872 0.096619 0.263666 H\n0.897832 0.930763 0.267377 H\n0.470584 0.522187 0.622303 H\n0.069603 0.684456 0.160422 H\n0.589484 0.907625 0.694149 H\n0.240627 0.534528 0.438782 H\n0.569603 0.315544 0.339578 H\n0.782649 0.497891 0.315816 H\n0.432554 0.442068 0.238834 H\n0.378531 0.747598 0.844782 H\n0.528353 0.954863 0.728347 C\n0.991615 0.643655 0.128734 C\n0.847604 0.460681 0.280407 C\n0.196953 0.632386 0.954963 C\n0.491615 0.356345 0.371266 C\n0.152396 0.539319 0.719593 C\n0.652396 0.460681 0.780407 C\n0.471647 0.045137 0.271653 C\n0.971647 0.954863 0.228347 C\n0.508385 0.643655 0.628734 C\n0.008385 0.356345 0.871266 C\n0.803047 0.367614 0.045037 C\n0.028353 0.045137 0.771653 C\n0.347604 0.539319 0.219593 C\n0.696953 0.367614 0.545037 C\n0.303047 0.632386 0.454963 C\n0.211462 0.640649 0.521512 S\n0.483546 0.788412 0.563845 S\n0.509369 0.170272 0.704361 S\n0.535878 0.280726 0.807278 S\n0.990631 0.170272 0.204361 S\n0.711462 0.359351 0.978488 S\n0.009369 0.829728 0.795639 S\n0.035878 0.719274 0.692722 S\n0.490631 0.829728 0.295639 S\n0.964122 0.280726 0.307278 S\n0.983546 0.211588 0.936155 S\n0.016454 0.788412 0.063845 S\n0.788538 0.359351 0.478488 S\n0.464122 0.719274 0.192722 S\n0.288538 0.640649 0.021512 S\n0.516454 0.211588 0.436155 S\n0.204206 0.790670 0.044607 N\n0.704206 0.209330 0.455393 N\n0.429560 0.242932 0.755439 N\n0.295794 0.790670 0.544607 N\n0.929560 0.757068 0.744561 N\n0.795794 0.209330 0.955393 N\n0.570440 0.757068 0.244561 N\n0.070440 0.242932 0.255439 N\n0.486827 0.725641 0.862727 O\n0.259511 0.481729 0.059728 O\n0.609757 0.801521 0.342185 O\n0.079387 0.326120 0.348760 O\n0.740489 0.518271 0.940272 O\n0.013173 0.725641 0.362727 O\n0.390243 0.198479 0.657815 O\n0.325477 0.765762 0.310981 O\n0.884692 0.951827 0.559086 O\n0.674523 0.234238 0.689019 O\n0.115308 0.048173 0.440914 O\n0.759511 0.518271 0.440272 O\n0.384692 0.048173 0.940914 O\n0.513173 0.274359 0.137273 O\n0.902546 0.740841 0.022589 O\n0.987195 0.951659 0.076730 O\n0.174523 0.765762 0.810981 O\n0.579387 0.673880 0.151240 O\n0.849143 0.148759 0.331455 O\n0.420613 0.326120 0.848760 O\n0.150857 0.851241 0.668545 O\n0.920613 0.673880 0.651240 O\n0.097454 0.259159 0.977411 O\n0.012805 0.048341 0.923270 O\n0.615308 0.951827 0.059086 O\n0.040366 0.686232 0.511187 O\n0.825477 0.234238 0.189019 O\n0.240489 0.481729 0.559728 O\n0.402546 0.259159 0.477411 O\n0.890243 0.801521 0.842185 O\n0.597454 0.740841 0.522589 O\n0.459634 0.686232 0.011187 O\n0.109757 0.198479 0.157815 O\n0.487195 0.048341 0.423270 O\n0.349143 0.851241 0.168545 O\n0.512805 0.951659 0.576730 O\n0.540366 0.313768 0.988813 O\n0.650857 0.148759 0.831455 O\n0.959634 0.313768 0.488813 O\n0.986827 0.274359 0.637273 O\n","nsites":148,"nelements":6,"elements":["Ba","H","C","S","N","O"],"chemical_system":"Ba-C-H-N-O-S","density":2.1623670681942686,"density_atomic":0.09305720263074148,"volume":1590.4196109061647,"volume_molar":6.471439705636051,"formula_full":"Ba4 H64 C16 S16 N8 O40","formula_reduced":"BaH16C4S4(NO5)2","formula_anonymous":"AB2C4D4E10F16","energy":-840.5374966200001,"energy_per_atom":-5.679307409594595,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-810.16949662,"band_gap":5.4501,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.3534942,"is_theoretical":false,"updated_at":"2021-11-28T01:34:42.910000Z","spacegroup":14},{"id":"mp-1093724","created_at":"2022-09-04T14:39:08.871989Z","structure_string":"Mn1 Si1 Os2\n1.0\n-4.757509 5.098402 6.966291\n4.757509 -5.098402 6.966291\n4.757509 5.098402 -6.966291\nMn Si Os\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Si\n0.000000 0.230429 0.230429 Os\n0.000000 0.769571 0.769571 Os\n","nsites":4,"nelements":3,"elements":["Mn","Si","Os"],"chemical_system":"Mn-Os-Si","density":1.1386968511951798,"density_atomic":0.005918132626033933,"volume":675.8888745419382,"volume_molar":101.75744851523831,"formula_full":"Mn1 Si1 Os2","formula_reduced":"MnSiOs2","formula_anonymous":"ABC2","energy":-22.60093167,"energy_per_atom":-5.6502329175,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-22.67193167,"band_gap":0.193,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":8.9998769,"is_theoretical":true,"updated_at":"2021-11-28T01:34:29.414000Z","spacegroup":71},{"id":"mp-1517596","created_at":"2022-09-04T14:39:14.211560Z","structure_string":"K4 Eu4 Bi4 W4 O24\n1.0\n8.470823 0.000000 0.000000\n0.000000 8.505141 0.000000\n0.000000 0.000000 8.460218\nK Eu Bi W O\n4 4 4 4 24\ndirect\n0.500000 -0.000000 0.500000 K\n0.500000 0.500000 -0.000000 K\n-0.000000 0.500000 -0.000000 K\n-0.000000 -0.000000 0.500000 K\n-0.000000 0.500000 0.500000 Eu\n0.500000 -0.000000 -0.000000 Eu\n-0.000000 -0.000000 -0.000000 Eu\n0.500000 0.500000 0.500000 Eu\n0.750000 0.750000 0.750000 Bi\n0.250000 0.250000 0.750000 Bi\n0.250000 0.750000 0.250000 Bi\n0.750000 0.250000 0.250000 Bi\n0.250000 0.250000 0.250000 W\n0.750000 0.750000 0.250000 W\n0.750000 0.250000 0.750000 W\n0.250000 0.750000 0.750000 W\n0.022637 0.221529 0.273720 O\n0.977363 0.778471 0.273720 O\n0.977363 0.221529 0.726280 O\n0.022637 0.778471 0.726280 O\n0.276642 0.021709 0.209000 O\n0.276642 0.978291 0.791000 O\n0.723358 0.978291 0.209000 O\n0.723358 0.021709 0.791000 O\n0.219850 0.268406 0.023123 O\n0.780150 0.268406 0.976877 O\n0.219850 0.731594 0.976877 O\n0.780150 0.731594 0.023123 O\n0.477363 0.278471 0.226280 O\n0.522637 0.721529 0.226280 O\n0.522637 0.278471 0.773720 O\n0.477363 0.721529 0.773720 O\n0.223358 0.478291 0.291000 O\n0.223358 0.521709 0.709000 O\n0.776642 0.521709 0.291000 O\n0.776642 0.478291 0.709000 O\n0.280150 0.231594 0.476877 O\n0.719850 0.231594 0.523123 O\n0.280150 0.768406 0.523123 O\n0.719850 0.768406 0.476877 O\n","nsites":40,"nelements":5,"elements":["K","Eu","Bi","W","O"],"chemical_system":"Bi-Eu-K-O-W","density":7.408872153500803,"density_atomic":0.06562530161119078,"volume":609.521008177416,"volume_molar":9.176553268553775,"formula_full":"K4 Eu4 Bi4 W4 O24","formula_reduced":"KEuBiWO6","formula_anonymous":"ABCDE6","energy":-322.86865526,"energy_per_atom":-8.0717163815,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-288.62865526,"band_gap":0.1018999999999996,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":27.9999982,"is_theoretical":true,"updated_at":"2021-11-28T01:34:30.005000Z","spacegroup":48},{"id":"mp-1195222","created_at":"2022-09-04T14:39:14.184971Z","structure_string":"Nb4 In4 Te8 O32\n1.0\n7.810517 0.000000 0.000000\n0.000000 7.812434 0.000000\n0.000000 0.000000 11.044685\nNb In Te O\n4 4 8 32\ndirect\n0.530659 0.520189 0.999623 Nb\n0.469341 0.020189 0.000377 Nb\n0.969341 0.020189 0.999623 Nb\n0.030659 0.520189 0.000377 Nb\n0.495509 0.526257 0.512654 In\n0.504491 0.026257 0.487346 In\n0.004491 0.026257 0.512654 In\n0.995509 0.526257 0.487346 In\n0.791226 0.672075 0.752717 Te\n0.208774 0.172075 0.247283 Te\n0.708774 0.172075 0.752717 Te\n0.291226 0.672075 0.247283 Te\n0.264308 0.765996 0.713452 Te\n0.735692 0.265996 0.286548 Te\n0.235692 0.265996 0.713452 Te\n0.764308 0.765996 0.286548 Te\n0.582778 0.592607 0.828063 O\n0.417222 0.092607 0.171937 O\n0.917222 0.092607 0.828063 O\n0.082778 0.592607 0.171937 O\n0.520119 0.283919 0.963430 O\n0.479881 0.783919 0.036570 O\n0.979881 0.783919 0.963430 O\n0.020119 0.283919 0.036570 O\n0.755663 0.533374 0.051669 O\n0.244337 0.033374 0.948331 O\n0.744337 0.033374 0.051669 O\n0.255663 0.533374 0.948331 O\n0.931489 0.498413 0.823903 O\n0.068511 0.998413 0.176097 O\n0.568511 0.998413 0.823903 O\n0.431489 0.498413 0.176097 O\n0.748449 0.543085 0.603647 O\n0.251551 0.043085 0.396353 O\n0.751551 0.043085 0.603647 O\n0.248449 0.543085 0.396353 O\n0.052926 0.725763 0.624790 O\n0.947074 0.225763 0.375210 O\n0.447074 0.225763 0.624790 O\n0.552926 0.725763 0.375210 O\n0.313905 0.514706 0.662004 O\n0.686095 0.014706 0.337996 O\n0.186095 0.014706 0.662004 O\n0.813905 0.514706 0.337996 O\n0.436913 0.797146 0.590181 O\n0.563087 0.297146 0.409819 O\n0.063087 0.297146 0.590181 O\n0.936913 0.797146 0.409819 O\n","nsites":48,"nelements":4,"elements":["Nb","In","Te","O"],"chemical_system":"In-Nb-O-Te","density":5.823954746802334,"density_atomic":0.07122324552637269,"volume":673.937274905936,"volume_molar":8.455302360196587,"formula_full":"Nb4 In4 Te8 O32","formula_reduced":"NbIn(TeO4)2","formula_anonymous":"ABC2D8","energy":-333.56653431,"energy_per_atom":-6.949302798125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-311.58253431,"band_gap":2.4220999999999995,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0049548,"is_theoretical":false,"updated_at":"2021-11-28T01:34:24.318000Z","spacegroup":29},{"id":"mp-766815","created_at":"2022-09-04T14:39:38.153455Z","structure_string":"Li12 Co4 P4 C4 O28\n1.0\n6.449987 0.000000 0.000000\n0.018036 8.431326 0.000000\n0.042180 0.817983 9.949460\nLi Co P C O\n12 4 4 4 28\ndirect\n0.251447 0.902132 0.612986 Li\n0.256381 0.902468 0.121414 Li\n0.494736 0.723402 0.889444 Li\n0.013372 0.725660 0.365268 Li\n0.485729 0.725444 0.364784 Li\n0.743084 0.657853 0.119125 Li\n0.524144 0.277800 0.620415 Li\n0.974112 0.278639 0.619106 Li\n0.530024 0.278978 0.128181 Li\n0.971114 0.278287 0.128035 Li\n0.749660 0.101575 0.887316 Li\n0.749296 0.090271 0.376417 Li\n0.005206 0.727878 0.888111 Co\n0.748773 0.666555 0.599761 Co\n0.250033 0.332709 0.897676 Co\n0.249089 0.333479 0.394003 Co\n0.247360 0.588519 0.640141 P\n0.253865 0.586932 0.136971 P\n0.752773 0.414461 0.856549 P\n0.749556 0.412136 0.359830 P\n0.753440 0.962671 0.649920 C\n0.753635 0.961432 0.145930 C\n0.245072 0.036170 0.852963 C\n0.250066 0.037153 0.351274 C\n0.749084 0.928249 0.526762 O\n0.231917 0.888447 0.819638 O\n0.758335 0.928253 0.021825 O\n0.757269 0.843249 0.743731 O\n0.250181 0.890535 0.321296 O\n0.752080 0.850843 0.243578 O\n0.061574 0.692373 0.586180 O\n0.436469 0.691568 0.590008 O\n0.060509 0.687203 0.085852 O\n0.439660 0.689526 0.086741 O\n0.756297 0.581906 0.909451 O\n0.240382 0.571062 0.798578 O\n0.749504 0.580613 0.411586 O\n0.247775 0.566916 0.294010 O\n0.751425 0.432116 0.699959 O\n0.249359 0.420387 0.590228 O\n0.749957 0.428950 0.205202 O\n0.250336 0.418196 0.085565 O\n0.938017 0.308159 0.908730 O\n0.562929 0.315599 0.911175 O\n0.561427 0.309899 0.415303 O\n0.936888 0.308714 0.414846 O\n0.258368 0.150464 0.758266 O\n0.751905 0.107304 0.683782 O\n0.251057 0.153012 0.256261 O\n0.246894 0.068747 0.976080 O\n0.749275 0.110959 0.175141 O\n0.249157 0.074148 0.474604 O\n","nsites":52,"nelements":5,"elements":["Li","Co","P","C","O"],"chemical_system":"C-Co-Li-O-P","density":2.8816113271624677,"density_atomic":0.09610569245285029,"volume":541.0709675237118,"volume_molar":6.266164476109965,"formula_full":"Li12 Co4 P4 C4 O28","formula_reduced":"Li3CoPCO7","formula_anonymous":"ABCD3E7","energy":-366.47749844,"energy_per_atom":-7.047644200769231,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-340.68949844,"band_gap":2.2665,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":9.9946901,"is_theoretical":true,"updated_at":"2021-11-28T01:34:26.085000Z","spacegroup":1}]}