{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_gap_direct&page=97","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_gap_direct&page=95","results":[{"id":"mp-728691","created_at":"2022-09-04T14:39:16.686410Z","structure_string":"Cr2 H40 S4 N4 O28\n1.0\n12.898387 0.000000 0.000000\n0.000000 6.136122 0.000000\n0.000000 2.811003 9.119482\nCr H S N O\n2 40 4 4 28\ndirect\n0.500000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.153776 0.769472 0.543324 H\n0.653776 0.230528 0.956676 H\n0.846224 0.230528 0.456676 H\n0.346224 0.769472 0.043324 H\n0.193699 0.578677 0.705194 H\n0.693699 0.421323 0.794806 H\n0.806301 0.421323 0.294806 H\n0.306301 0.578677 0.205194 H\n0.123307 0.487237 0.583621 H\n0.623307 0.512763 0.916379 H\n0.876693 0.512763 0.416379 H\n0.376693 0.487237 0.083621 H\n0.066856 0.649132 0.677090 H\n0.566856 0.350868 0.822910 H\n0.933144 0.350868 0.322910 H\n0.433144 0.649132 0.177090 H\n0.406776 0.662700 0.706948 H\n0.906776 0.337300 0.793052 H\n0.593224 0.337300 0.293052 H\n0.093224 0.662700 0.206948 H\n0.374804 0.897173 0.740424 H\n0.874804 0.102827 0.759576 H\n0.625196 0.102827 0.259576 H\n0.125196 0.897173 0.240424 H\n0.393000 0.046521 0.214359 H\n0.893000 0.953479 0.285641 H\n0.607000 0.953479 0.785641 H\n0.107000 0.046521 0.714359 H\n0.309326 0.973248 0.339326 H\n0.809326 0.026752 0.160674 H\n0.690674 0.026752 0.660674 H\n0.190674 0.973248 0.839326 H\n0.568876 0.658195 0.413123 H\n0.068876 0.341805 0.086877 H\n0.431124 0.341805 0.586877 H\n0.931124 0.658195 0.913123 H\n0.644991 0.675351 0.542395 H\n0.144991 0.324649 0.957605 H\n0.355009 0.324649 0.457605 H\n0.855009 0.675351 0.042395 H\n0.356951 0.251593 0.888929 S\n0.856951 0.748407 0.611071 S\n0.643049 0.748407 0.111071 S\n0.143049 0.251593 0.388929 S\n0.135486 0.622538 0.627049 N\n0.635486 0.377462 0.872951 N\n0.864514 0.377462 0.372951 N\n0.364514 0.622538 0.127049 N\n0.262860 0.397461 0.877975 O\n0.762860 0.602539 0.622025 O\n0.737140 0.602539 0.122025 O\n0.237140 0.397461 0.377975 O\n0.411349 0.228580 0.029647 O\n0.911349 0.771420 0.470353 O\n0.588651 0.771420 0.970353 O\n0.088651 0.228580 0.529647 O\n0.428564 0.367252 0.764462 O\n0.928564 0.632748 0.735538 O\n0.571436 0.632748 0.235538 O\n0.071436 0.367252 0.264462 O\n0.327418 0.020926 0.877017 O\n0.827418 0.979074 0.622983 O\n0.672582 0.979074 0.122983 O\n0.172582 0.020926 0.377017 O\n0.394239 0.828341 0.662298 O\n0.894239 0.171659 0.837702 O\n0.605761 0.171659 0.337702 O\n0.105761 0.828341 0.162298 O\n0.382226 0.949489 0.316117 O\n0.882226 0.050511 0.183883 O\n0.617774 0.050511 0.683883 O\n0.117774 0.949489 0.816117 O\n0.571916 0.694819 0.507681 O\n0.071916 0.305181 0.992319 O\n0.428084 0.305181 0.492319 O\n0.928084 0.694819 0.007681 O\n","nsites":78,"nelements":5,"elements":["Cr","H","S","N","O"],"chemical_system":"Cr-H-N-O-S","density":1.7866341366790905,"density_atomic":0.10806748467972253,"volume":721.7712175976618,"volume_molar":5.572574190884242,"formula_full":"Cr2 H40 S4 N4 O28","formula_reduced":"CrH20S2(NO7)2","formula_anonymous":"AB2C2D14E20","energy":-446.0239162,"energy_per_atom":-5.718255335897435,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-421.3459161999999,"band_gap":2.7076,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":7.9990149,"is_theoretical":false,"updated_at":"2021-11-28T01:34:24.697000Z","spacegroup":14},{"id":"mp-572634","created_at":"2022-09-04T14:39:18.673568Z","structure_string":"Al16 Ag8 Cl40 O8\n1.0\n11.544827 0.000000 0.000000\n0.000000 12.588428 0.000000\n0.000000 0.000000 13.319284\nAl Ag Cl O\n16 8 40 8\ndirect\n0.794270 0.540973 0.864534 Al\n0.514678 0.895198 0.997549 Al\n0.014678 0.604802 0.002451 Al\n0.705730 0.040973 0.864534 Al\n0.985322 0.395198 0.997549 Al\n0.205730 0.459027 0.135466 Al\n0.514678 0.604802 0.497549 Al\n0.985322 0.104802 0.497549 Al\n0.485322 0.395198 0.502451 Al\n0.294270 0.540973 0.635466 Al\n0.205730 0.040973 0.635466 Al\n0.705730 0.459027 0.364534 Al\n0.014678 0.895198 0.502451 Al\n0.294270 0.959027 0.135466 Al\n0.485322 0.104802 0.002451 Al\n0.794270 0.959027 0.364534 Al\n0.017932 0.348760 0.691700 Ag\n0.982068 0.651240 0.308300 Ag\n0.517932 0.348760 0.808300 Ag\n0.517932 0.151240 0.308300 Ag\n0.482068 0.651240 0.191700 Ag\n0.982068 0.848760 0.808300 Ag\n0.017932 0.151240 0.191700 Ag\n0.482068 0.848760 0.691700 Ag\n0.212353 0.288485 0.143181 Cl\n0.632508 0.016661 0.425749 Cl\n0.613850 0.689962 0.606510 Cl\n0.287647 0.711515 0.643181 Cl\n0.113850 0.689962 0.893490 Cl\n0.132508 0.016661 0.074251 Cl\n0.886150 0.189962 0.606510 Cl\n0.712353 0.288485 0.356819 Cl\n0.712353 0.211515 0.856819 Cl\n0.787647 0.788485 0.356819 Cl\n0.675399 0.970472 0.719365 Cl\n0.287647 0.788485 0.143181 Cl\n0.113850 0.810038 0.393490 Cl\n0.445812 0.793191 0.883923 Cl\n0.886150 0.310038 0.106510 Cl\n0.367492 0.983339 0.574251 Cl\n0.367492 0.516661 0.074251 Cl\n0.824601 0.470472 0.719365 Cl\n0.787647 0.711515 0.856819 Cl\n0.054188 0.293191 0.883923 Cl\n0.554188 0.206809 0.116077 Cl\n0.945812 0.793191 0.616077 Cl\n0.212353 0.211515 0.643181 Cl\n0.613850 0.810038 0.106510 Cl\n0.445812 0.706809 0.383923 Cl\n0.945812 0.706809 0.116077 Cl\n0.132508 0.483339 0.574251 Cl\n0.324601 0.470472 0.780635 Cl\n0.175399 0.529528 0.280635 Cl\n0.386150 0.310038 0.393490 Cl\n0.554188 0.293191 0.616077 Cl\n0.386150 0.189962 0.893490 Cl\n0.867492 0.983339 0.925749 Cl\n0.324601 0.029528 0.280635 Cl\n0.054188 0.206809 0.383923 Cl\n0.175399 0.970472 0.780635 Cl\n0.632508 0.483339 0.925749 Cl\n0.824601 0.029528 0.219365 Cl\n0.867492 0.516661 0.425749 Cl\n0.675399 0.529528 0.219365 Cl\n0.412000 0.988643 0.052668 O\n0.912000 0.988643 0.447332 O\n0.912000 0.511357 0.947332 O\n0.088000 0.488643 0.052668 O\n0.588000 0.011357 0.947332 O\n0.412000 0.511357 0.552668 O\n0.088000 0.011357 0.552668 O\n0.588000 0.488643 0.447332 O\n","nsites":72,"nelements":4,"elements":["Al","Ag","Cl","O"],"chemical_system":"Ag-Al-Cl-O","density":2.4369390147933654,"density_atomic":0.037195695825619705,"volume":1935.7078393572551,"volume_molar":16.190423720617858,"formula_full":"Al16 Ag8 Cl40 O8","formula_reduced":"Al2AgCl5O","formula_anonymous":"ABC2D5","energy":-340.5859517,"energy_per_atom":-4.730360440277778,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-310.5299517,"band_gap":3.4432,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":9.5e-06,"is_theoretical":false,"updated_at":"2021-11-28T01:34:35.220000Z","spacegroup":61},{"id":"mp-861440","created_at":"2022-09-04T14:39:18.738254Z","structure_string":"Rb3 Ca3 C3 O9 F3\n1.0\n4.638769 -8.034584 0.000000\n4.638769 8.034584 0.000000\n0.000000 0.000000 4.495519\nRb Ca C O F\n3 3 3 9 3\ndirect\n0.000000 0.723776 0.000000 Rb\n0.276224 0.276224 0.000000 Rb\n0.723776 0.000000 0.000000 Rb\n0.609408 0.609408 0.500000 Ca\n0.390592 0.000000 0.500000 Ca\n0.000000 0.390592 0.500000 Ca\n0.333333 0.666667 0.500000 C\n0.000000 0.000000 0.500000 C\n0.666667 0.333333 0.500000 C\n0.860428 0.860428 0.500000 O\n0.139572 0.000000 0.500000 O\n0.000000 0.139572 0.500000 O\n0.484694 0.792873 0.500000 O\n0.207127 0.691821 0.500000 O\n0.308179 0.515306 0.500000 O\n0.691821 0.207127 0.500000 O\n0.515306 0.308179 0.500000 O\n0.792873 0.484694 0.500000 O\n0.613404 0.613404 0.000000 F\n0.386596 0.000000 0.000000 F\n0.000000 0.386596 0.000000 F\n","nsites":21,"nelements":5,"elements":["Rb","Ca","C","O","F"],"chemical_system":"C-Ca-F-O-Rb","density":3.0408881739887446,"density_atomic":0.06266763709432514,"volume":335.10119375318925,"volume_molar":9.609650274408278,"formula_full":"Rb3 Ca3 C3 O9 F3","formula_reduced":"RbCaCO3F","formula_anonymous":"ABCDE3","energy":-145.57273357,"energy_per_atom":-6.932034931904762,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-138.00373357,"band_gap":4.2974,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0010085,"is_theoretical":false,"updated_at":"2021-11-28T01:34:44.583000Z","spacegroup":189},{"id":"mp-1035738","created_at":"2022-09-04T14:39:18.712590Z","structure_string":"Mg14 Zn1 C1 O16\n1.0\n8.522960 0.000000 0.000000\n0.000000 8.515337 -0.000000\n0.000000 -0.000000 4.240578\nMg Zn C O\n14 1 1 16\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.253663 0.500000 Mg\n0.000000 0.746337 0.500000 Mg\n0.500000 0.250257 0.500000 Mg\n0.500000 0.749743 0.500000 Mg\n0.249913 0.000000 0.500000 Mg\n0.246429 0.500000 0.500000 Mg\n0.750087 -0.000000 0.500000 Mg\n0.753571 0.500000 0.500000 Mg\n0.247779 0.252262 0.000000 Mg\n0.247779 0.747738 -0.000000 Mg\n0.752221 0.252262 0.000000 Mg\n0.752221 0.747738 -0.000000 Mg\n0.000000 -0.000000 0.000000 Zn\n0.000000 0.500000 0.000000 C\n0.252909 -0.000000 0.000000 O\n0.251495 0.500000 -0.000000 O\n0.747091 -0.000000 0.000000 O\n0.748505 0.500000 0.000000 O\n0.248472 0.250428 0.500000 O\n0.248472 0.749572 0.500000 O\n0.751528 0.250428 0.500000 O\n0.751528 0.749572 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.252388 0.000000 O\n0.000000 0.747612 -0.000000 O\n0.500000 0.250682 0.000000 O\n0.500000 0.749318 -0.000000 O\n","nsites":32,"nelements":4,"elements":["Mg","Zn","C","O"],"chemical_system":"C-Mg-O-Zn","density":3.6348414343646325,"density_atomic":0.10397588655191649,"volume":307.7636657997813,"volume_molar":5.791862863312128,"formula_full":"Mg14 Zn1 C1 O16","formula_reduced":"Mg14ZnCO16","formula_anonymous":"ABC14D16","energy":-196.78150902,"energy_per_atom":-6.149422156875,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-185.78950902,"band_gap":2.2514000000000003,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":5.7e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:34:30.837000Z","spacegroup":47},{"id":"mp-1223515","created_at":"2022-09-04T14:39:18.772999Z","structure_string":"K1 Cu2 H3 S2 O10\n1.0\n3.198984 4.551458 0.000000\n-3.198984 4.551458 0.000000\n0.000000 3.723937 6.876005\nK Cu H S O\n1 2 3 2 10\ndirect\n0.500134 0.500134 0.499987 K\n0.503550 0.994948 0.997784 Cu\n0.994948 0.503550 0.997784 Cu\n0.297084 0.297084 0.217949 H\n0.703424 0.703424 0.785287 H\n0.479352 0.479352 0.012191 H\n0.921245 0.921245 0.284920 S\n0.079299 0.079299 0.714610 S\n0.836978 0.223258 0.226304 O\n0.223258 0.836978 0.226304 O\n0.163715 0.777385 0.773404 O\n0.777385 0.163715 0.773404 O\n0.816896 0.816896 0.496460 O\n0.183534 0.183534 0.502961 O\n0.344433 0.344433 0.074721 O\n0.655704 0.655704 0.928208 O\n0.816070 0.816070 0.186668 O\n0.184230 0.184230 0.813156 O\n","nsites":18,"nelements":5,"elements":["K","Cu","H","S","O"],"chemical_system":"Cu-H-K-O-S","density":3.2620179630531747,"density_atomic":0.08989669349997922,"volume":200.22983381479054,"volume_molar":6.698956908800423,"formula_full":"K1 Cu2 H3 S2 O10","formula_reduced":"KCu2H3(SO5)2","formula_anonymous":"AB2C2D3E10","energy":-105.88635048,"energy_per_atom":-5.882575026666667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-99.01635048,"band_gap":0.5186,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":2.0960002,"is_theoretical":true,"updated_at":"2021-11-28T01:34:45.794000Z","spacegroup":8},{"id":"mp-1019510","created_at":"2022-09-04T14:39:18.985019Z","structure_string":"Al16 P16 O64\n1.0\n-4.316855 7.528425 14.142866\n4.316855 -7.528425 14.142866\n4.316855 7.528425 -14.142866\nAl P O\n16 16 64\ndirect\n0.129564 0.382042 0.067138 Al\n0.870436 0.937574 0.252478 Al\n0.314904 0.882042 0.752478 Al\n0.685096 0.437574 0.567138 Al\n0.224566 0.984227 0.555375 Al\n0.775434 0.330809 0.759661 Al\n0.428852 0.484227 0.259661 Al\n0.571148 0.830809 0.055375 Al\n0.040100 0.100410 0.249707 Al\n0.959900 0.209606 0.060310 Al\n0.850703 0.600410 0.560310 Al\n0.149297 0.709606 0.749707 Al\n0.639715 0.018375 0.932957 Al\n0.360285 0.293242 0.378660 Al\n0.085418 0.518375 0.878660 Al\n0.914582 0.793242 0.432957 Al\n0.121580 0.753990 0.433555 P\n0.878420 0.311975 0.632410 P\n0.320435 0.253990 0.132410 P\n0.679565 0.811975 0.933555 P\n0.232687 0.360277 0.935840 P\n0.767313 0.703153 0.127590 P\n0.424437 0.860277 0.627590 P\n0.575563 0.203153 0.435840 P\n0.078490 0.890163 0.246418 P\n0.921510 0.167929 0.811673 P\n0.643744 0.390163 0.311673 P\n0.356256 0.667929 0.746418 P\n0.845336 0.980037 0.932227 P\n0.154664 0.086891 0.134701 P\n0.047810 0.480037 0.634701 P\n0.952190 0.586891 0.432227 P\n0.142247 0.885701 0.494417 O\n0.857753 0.352170 0.743453 O\n0.391283 0.385701 0.243453 O\n0.608717 0.852170 0.994417 O\n0.190064 0.798158 0.585672 O\n0.809936 0.395608 0.608094 O\n0.212486 0.298158 0.108094 O\n0.787514 0.895608 0.085672 O\n0.011507 0.739540 0.382776 O\n0.988493 0.371269 0.728033 O\n0.356764 0.239540 0.228033 O\n0.643236 0.871269 0.882776 O\n0.142220 0.591401 0.269817 O\n0.857780 0.127596 0.449181 O\n0.321585 0.091401 0.949181 O\n0.678415 0.627596 0.769817 O\n0.161044 0.346831 0.955099 O\n0.838956 0.794055 0.185787 O\n0.391732 0.846831 0.685787 O\n0.608268 0.294055 0.455099 O\n0.197659 0.475016 0.951029 O\n0.802341 0.753370 0.277356 O\n0.523986 0.975016 0.777356 O\n0.476014 0.253370 0.451029 O\n0.231942 0.192375 0.752827 O\n0.768058 0.520885 0.960433 O\n0.439548 0.692375 0.460433 O\n0.560452 0.020885 0.252827 O\n0.344526 0.927108 0.586729 O\n0.655474 0.242203 0.582581 O\n0.340378 0.427108 0.082581 O\n0.659622 0.742203 0.086729 O\n0.178882 0.932867 0.387292 O\n0.821118 0.208410 0.753984 O\n0.545574 0.432867 0.253984 O\n0.454426 0.708410 0.887292 O\n0.992760 0.933594 0.287249 O\n0.007240 0.294488 0.940834 O\n0.646346 0.433594 0.440834 O\n0.353654 0.794488 0.787249 O\n0.060569 0.708561 0.059801 O\n0.939431 0.999231 0.647992 O\n0.648761 0.208561 0.147992 O\n0.351239 0.499231 0.559801 O\n0.083099 0.986769 0.253981 O\n0.916901 0.170883 0.903670 O\n0.732787 0.486769 0.403670 O\n0.267213 0.670883 0.753981 O\n0.915133 0.024895 0.084962 O\n0.084867 0.169829 0.109762 O\n0.939933 0.524895 0.609762 O\n0.060067 0.669829 0.584962 O\n0.881963 0.083182 0.969547 O\n0.118037 0.087584 0.201219 O\n0.113635 0.583182 0.701219 O\n0.886365 0.587584 0.469547 O\n0.738376 0.011782 0.917182 O\n0.261624 0.178805 0.273405 O\n0.094600 0.511782 0.773405 O\n0.905400 0.678805 0.417182 O\n0.844441 0.800612 0.756362 O\n0.155559 0.911921 0.956171 O\n0.044250 0.300612 0.456171 O\n0.955750 0.411921 0.256362 O\n","nsites":96,"nelements":3,"elements":["Al","P","O"],"chemical_system":"Al-O-P","density":1.7623501792778362,"density_atomic":0.05221583479920953,"volume":1838.5227463882911,"volume_molar":11.533169551262574,"formula_full":"Al16 P16 O64","formula_reduced":"AlPO4","formula_anonymous":"ABC4","energy":-761.80281553,"energy_per_atom":-7.935445995104167,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-717.83481553,"band_gap":5.4926,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.000211,"is_theoretical":false,"updated_at":"2021-11-28T01:34:37.109000Z","spacegroup":45},{"id":"mp-773136","created_at":"2022-09-04T14:39:09.050800Z","structure_string":"Li4 Cu8 P4 O16\n1.0\n5.568773 0.000000 0.000000\n0.120420 6.197368 0.000000\n0.213591 0.043484 10.314917\nLi Cu P O\n4 8 4 16\ndirect\n0.146773 0.000015 0.248249 Li\n0.156634 0.001989 0.751804 Li\n0.326784 0.251791 0.998784 Li\n0.675192 0.254184 0.757368 Li\n0.366440 0.264929 0.488448 Cu\n0.658868 0.278169 0.260714 Cu\n0.770442 0.511747 0.011213 Cu\n0.761951 0.496278 0.503355 Cu\n0.651703 0.719248 0.262493 Cu\n0.652874 0.717025 0.770606 Cu\n0.356417 0.737670 0.493579 Cu\n0.355646 0.740769 0.993426 Cu\n0.839282 0.012396 0.997320 P\n0.847386 0.999686 0.506589 P\n0.175902 0.491948 0.750284 P\n0.176485 0.499584 0.243075 P\n0.847198 0.006644 0.356194 O\n0.105764 0.996084 0.560466 O\n0.839970 0.004101 0.847043 O\n0.097466 0.017170 0.051342 O\n0.703119 0.197812 0.566155 O\n0.682127 0.212170 0.043434 O\n0.317647 0.293736 0.805153 O\n0.300347 0.284695 0.291394 O\n0.180507 0.497402 0.093474 O\n0.916794 0.501439 0.301007 O\n0.180151 0.491806 0.599516 O\n0.910550 0.487413 0.802518 O\n0.297121 0.710346 0.292107 O\n0.294637 0.708916 0.796455 O\n0.704241 0.799567 0.557497 O\n0.703586 0.813267 0.056345 O\n","nsites":32,"nelements":4,"elements":["Li","Cu","P","O"],"chemical_system":"Cu-Li-O-P","density":4.272876154308611,"density_atomic":0.0898912542467163,"volume":355.98568813126724,"volume_molar":6.699362257724852,"formula_full":"Li4 Cu8 P4 O16","formula_reduced":"LiCu2PO4","formula_anonymous":"ABC2D4","energy":-200.53875725,"energy_per_atom":-6.2668361640625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-189.54675725,"band_gap":0.6086,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0007277,"is_theoretical":true,"updated_at":"2021-11-28T01:34:32.116000Z","spacegroup":1},{"id":"mp-1232079","created_at":"2022-09-04T14:39:06.589822Z","structure_string":"Nd8 Mg4 S16\n1.0\n7.591602 -0.110177 0.691954\n-0.184154 8.799200 1.330536\n0.260384 0.340764 11.934687\nNd Mg S\n8 4 16\ndirect\n0.136326 0.706035 0.658294 Nd\n0.863674 0.293965 0.341706 Nd\n0.247762 0.869559 0.997215 Nd\n0.752238 0.130441 0.002785 Nd\n0.368624 0.552642 0.334531 Nd\n0.631376 0.447358 0.665469 Nd\n0.360918 0.027498 0.345728 Nd\n0.639082 0.972502 0.654272 Nd\n0.139555 0.207143 0.685689 Mg\n0.860445 0.792857 0.314311 Mg\n0.248027 0.389003 0.993324 Mg\n0.751973 0.610997 0.006676 Mg\n0.099175 0.639886 0.887739 S\n0.900825 0.360114 0.112261 S\n0.115361 0.165982 0.892294 S\n0.884639 0.834018 0.107706 S\n0.149403 0.770671 0.393604 S\n0.850597 0.229329 0.606396 S\n0.201206 0.280324 0.378185 S\n0.798794 0.719676 0.621815 S\n0.296423 0.993882 0.609081 S\n0.703577 0.006118 0.390919 S\n0.300360 0.454556 0.602601 S\n0.699640 0.545444 0.397399 S\n0.396864 0.085797 0.117048 S\n0.603136 0.914203 0.882952 S\n0.403670 0.588797 0.104787 S\n0.596330 0.411203 0.895213 S\n","nsites":28,"nelements":3,"elements":["Nd","Mg","S"],"chemical_system":"Mg-Nd-S","density":3.6994157268099217,"density_atomic":0.0353586145099846,"volume":791.8862316308614,"volume_molar":17.031608402810757,"formula_full":"Nd8 Mg4 S16","formula_reduced":"Nd2MgS4","formula_anonymous":"AB2C4","energy":-165.33501093,"energy_per_atom":-5.904821818928572,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-157.28701093,"band_gap":2.091,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0006571,"is_theoretical":true,"updated_at":"2021-11-28T01:34:42.941000Z","spacegroup":2},{"id":"mp-1047405","created_at":"2022-09-04T14:39:07.389209Z","structure_string":"Mg2 Te1 W1 O6\n1.0\n-5.608035 0.000000 0.000000\n1.672152 5.404686 0.000000\n-0.025714 -2.416739 -5.417464\nMg Te W O\n2 1 1 6\ndirect\n0.582502 0.102498 0.250786 Mg\n0.034402 0.742699 0.345152 Mg\n0.348525 0.396199 0.803587 Te\n0.043539 0.029088 0.007746 W\n0.403137 0.285738 0.078761 O\n0.803045 0.862672 0.177538 O\n0.913739 0.815955 0.686222 O\n0.927382 0.333600 0.193926 O\n0.236573 0.821447 0.065754 O\n0.380916 0.080282 0.528502 O\n","nsites":10,"nelements":4,"elements":["Mg","Te","W","O"],"chemical_system":"Mg-O-Te-W","density":4.611910942062716,"density_atomic":0.0609007699113157,"volume":164.2015366072071,"volume_molar":9.88844766456894,"formula_full":"Mg2 Te1 W1 O6","formula_reduced":"Mg2TeWO6","formula_anonymous":"ABC2D6","energy":-70.41703136,"energy_per_atom":-7.041703136,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-61.85703136,"band_gap":1.6779000000000002,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0002284,"is_theoretical":true,"updated_at":"2021-11-28T01:34:33.837000Z","spacegroup":1},{"id":"mp-768725","created_at":"2022-09-04T14:39:18.808082Z","structure_string":"In16 W8 O48\n1.0\n4.904059 0.000000 0.000000\n0.000000 9.071419 0.000000\n0.000000 0.000000 20.893671\nIn W O\n16 8 48\ndirect\n0.483822 0.131327 0.438393 In\n0.484743 0.139290 0.671238 In\n0.513739 0.205827 0.933269 In\n0.500297 0.193361 0.199798 In\n0.000297 0.306639 0.800202 In\n0.013739 0.294173 0.066731 In\n0.984743 0.360710 0.328762 In\n0.983822 0.368673 0.561607 In\n0.516178 0.631327 0.061607 In\n0.515257 0.639290 0.828762 In\n0.486261 0.705827 0.566731 In\n0.499703 0.693361 0.300202 In\n0.999703 0.806639 0.699798 In\n0.986261 0.794173 0.433269 In\n0.015257 0.860710 0.171238 In\n0.016178 0.868673 0.938393 In\n0.978247 0.004158 0.560522 W\n0.985830 0.008896 0.311305 W\n0.485830 0.491104 0.688695 W\n0.478247 0.495842 0.439478 W\n0.021753 0.504158 0.939478 W\n0.014170 0.508896 0.188695 W\n0.514170 0.991104 0.811305 W\n0.521753 0.995842 0.060522 W\n0.216802 0.019282 0.234888 O\n0.736022 0.021800 0.138476 O\n0.742654 0.016983 0.887573 O\n0.290967 0.019962 0.985058 O\n0.297312 0.144933 0.107012 O\n0.746060 0.147571 0.018451 O\n0.287084 0.150699 0.847125 O\n0.732651 0.133515 0.763921 O\n0.206716 0.158160 0.355352 O\n0.196959 0.164351 0.594233 O\n0.753229 0.158268 0.525416 O\n0.763202 0.174716 0.282088 O\n0.263202 0.325284 0.717912 O\n0.253229 0.341732 0.474584 O\n0.696959 0.335649 0.405767 O\n0.706716 0.341840 0.644648 O\n0.232651 0.366485 0.236079 O\n0.787084 0.349301 0.152875 O\n0.246060 0.352429 0.981549 O\n0.797312 0.355067 0.892988 O\n0.790967 0.480038 0.014942 O\n0.242654 0.483017 0.112427 O\n0.236022 0.478200 0.861524 O\n0.716802 0.480718 0.765112 O\n0.783198 0.519282 0.265112 O\n0.263978 0.521800 0.361524 O\n0.257346 0.516983 0.612427 O\n0.709033 0.519962 0.514942 O\n0.702688 0.644933 0.392988 O\n0.253940 0.647571 0.481549 O\n0.712916 0.650699 0.652875 O\n0.267349 0.633515 0.736079 O\n0.793284 0.658160 0.144648 O\n0.803041 0.664351 0.905767 O\n0.246771 0.658268 0.974584 O\n0.236798 0.674716 0.217912 O\n0.736798 0.825284 0.782088 O\n0.746771 0.841732 0.025416 O\n0.303041 0.835649 0.094233 O\n0.293284 0.841840 0.855352 O\n0.767349 0.866485 0.263921 O\n0.212916 0.849301 0.347125 O\n0.753940 0.852429 0.518451 O\n0.202688 0.855067 0.607012 O\n0.209033 0.980038 0.485058 O\n0.757346 0.983017 0.387573 O\n0.763978 0.978200 0.638476 O\n0.283198 0.980718 0.734888 O\n","nsites":72,"nelements":3,"elements":["In","W","O"],"chemical_system":"In-O-W","density":7.281386440953218,"density_atomic":0.07746166560048445,"volume":929.492019592588,"volume_molar":7.774349690671171,"formula_full":"In16 W8 O48","formula_reduced":"In2WO6","formula_anonymous":"AB2C6","energy":-534.1178305999999,"energy_per_atom":-7.418303202777777,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-465.6378306,"band_gap":2.2936,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0001093,"is_theoretical":true,"updated_at":"2021-11-28T01:34:26.999000Z","spacegroup":19},{"id":"mp-1214263","created_at":"2022-09-04T14:39:09.063060Z","structure_string":"Ca12 Ti12 Cr8 O48\n1.0\n-6.311063 6.311063 6.311063\n6.311063 -6.311063 6.311063\n6.311063 6.311063 -6.311063\nCa Ti Cr O\n12 12 8 48\ndirect\n0.250000 0.375000 0.125000 Ca\n0.750000 0.625000 0.875000 Ca\n0.750000 0.125000 0.375000 Ca\n0.125000 0.250000 0.375000 Ca\n0.375000 0.750000 0.125000 Ca\n0.250000 0.875000 0.625000 Ca\n0.875000 0.750000 0.625000 Ca\n0.625000 0.250000 0.875000 Ca\n0.375000 0.125000 0.250000 Ca\n0.625000 0.875000 0.750000 Ca\n0.125000 0.375000 0.750000 Ca\n0.875000 0.625000 0.250000 Ca\n0.250000 0.625000 0.375000 Ti\n0.750000 0.375000 0.625000 Ti\n0.750000 0.875000 0.125000 Ti\n0.375000 0.250000 0.625000 Ti\n0.625000 0.750000 0.375000 Ti\n0.250000 0.125000 0.875000 Ti\n0.125000 0.750000 0.875000 Ti\n0.875000 0.250000 0.125000 Ti\n0.625000 0.375000 0.250000 Ti\n0.375000 0.625000 0.750000 Ti\n0.875000 0.125000 0.750000 Ti\n0.125000 0.875000 0.250000 Ti\n0.000000 0.000000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.482276 0.381349 0.301011 O\n0.517724 0.618651 0.698989 O\n0.580338 0.181265 0.198989 O\n0.919662 0.118651 0.600927 O\n0.301011 0.482276 0.381349 O\n0.318735 0.919662 0.301011 O\n0.419662 0.818735 0.801011 O\n0.080338 0.881349 0.399073 O\n0.698989 0.517724 0.618651 O\n0.681265 0.080338 0.698989 O\n0.017724 0.318735 0.899073 O\n0.198989 0.580338 0.181265 O\n0.118651 0.017724 0.198989 O\n0.982276 0.681265 0.100927 O\n0.801011 0.419662 0.818735 O\n0.881349 0.982276 0.801011 O\n0.600927 0.919662 0.118651 O\n0.181265 0.482276 0.600927 O\n0.399073 0.080338 0.881349 O\n0.818735 0.517724 0.399073 O\n0.899073 0.017724 0.318735 O\n0.381349 0.580338 0.899073 O\n0.100927 0.982276 0.681265 O\n0.618651 0.419662 0.100927 O\n0.381349 0.301011 0.482276 O\n0.580338 0.899073 0.381349 O\n0.618651 0.698989 0.517724 O\n0.419662 0.100927 0.618651 O\n0.118651 0.600927 0.919662 O\n0.017724 0.198989 0.118651 O\n0.881349 0.399073 0.080338 O\n0.982276 0.801011 0.881349 O\n0.318735 0.899073 0.017724 O\n0.919662 0.301011 0.318735 O\n0.681265 0.100927 0.982276 O\n0.080338 0.698989 0.681265 O\n0.181265 0.198989 0.580338 O\n0.482276 0.600927 0.181265 O\n0.818735 0.801011 0.419662 O\n0.517724 0.399073 0.818735 O\n0.301011 0.318735 0.919662 O\n0.698989 0.681265 0.080338 O\n0.198989 0.118651 0.017724 O\n0.801011 0.881349 0.982276 O\n0.899073 0.381349 0.580338 O\n0.100927 0.618651 0.419662 O\n0.600927 0.181265 0.482276 O\n0.399073 0.818735 0.517724 O\n","nsites":80,"nelements":4,"elements":["Ca","Ti","Cr","O"],"chemical_system":"Ca-Cr-O-Ti","density":3.698196308822688,"density_atomic":0.07956506997798955,"volume":1005.4663437376572,"volume_molar":7.568824814288396,"formula_full":"Ca12 Ti12 Cr8 O48","formula_reduced":"Ca3Ti3Cr2O12","formula_anonymous":"A2B3C3D12","energy":-695.78859469,"energy_per_atom":-8.697357433625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-646.82059469,"band_gap":3.0907,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":24.0706092,"is_theoretical":true,"updated_at":"2021-11-28T01:34:41.151000Z","spacegroup":230},{"id":"mp-769263","created_at":"2022-09-04T14:40:14.301129Z","structure_string":"Tb4 In4 O12\n1.0\n5.567067 0.000000 0.000000\n0.000000 5.898466 0.000000\n0.000000 0.000000 8.204513\nTb In O\n4 4 12\ndirect\n0.521100 0.935153 0.750000 Tb\n0.978900 0.435153 0.750000 Tb\n0.021100 0.564847 0.250000 Tb\n0.478900 0.064847 0.250000 Tb\n0.500000 0.500000 0.000000 In\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 In\n0.000000 0.000000 0.500000 In\n0.644190 0.430294 0.250000 O\n0.684607 0.188324 0.573600 O\n0.684607 0.188324 0.926400 O\n0.815393 0.688324 0.926400 O\n0.815393 0.688324 0.573600 O\n0.855810 0.930294 0.250000 O\n0.144190 0.069706 0.750000 O\n0.184607 0.311676 0.073600 O\n0.184607 0.311676 0.426400 O\n0.315393 0.811676 0.073600 O\n0.315393 0.811676 0.426400 O\n0.355810 0.569706 0.750000 O\n","nsites":20,"nelements":3,"elements":["Tb","In","O"],"chemical_system":"In-O-Tb","density":7.932277564294916,"density_atomic":0.07423550370799478,"volume":269.41286852002736,"volume_molar":8.112211083914888,"formula_full":"Tb4 In4 O12","formula_reduced":"TbInO3","formula_anonymous":"ABC3","energy":-147.60434516,"energy_per_atom":-7.380217258,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-139.36034516,"band_gap":2.5935,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0003698,"is_theoretical":true,"updated_at":"2021-11-28T01:34:54.282000Z","spacegroup":62}]}