{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_gap_direct&page=90","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_gap_direct&page=88","results":[{"id":"mp-16919","created_at":"2022-09-04T14:48:11.040856Z","structure_string":"Y8 Hf4 S20\n1.0\n7.268825 0.000000 0.000000\n0.000000 7.747338 0.000000\n0.000000 0.000000 11.570741\nY Hf S\n8 4 20\ndirect\n0.978311 0.002797 0.178935 Y\n0.478311 0.997203 0.321065 Y\n0.021689 0.502797 0.821065 Y\n0.521689 0.497203 0.678935 Y\n0.478311 0.502797 0.321065 Y\n0.978311 0.497203 0.178935 Y\n0.521689 0.002797 0.678935 Y\n0.021689 0.997203 0.821065 Y\n0.424305 0.750000 0.005921 Hf\n0.924305 0.250000 0.494079 Hf\n0.575695 0.250000 0.994079 Hf\n0.075695 0.750000 0.505921 Hf\n0.310497 0.750000 0.793333 S\n0.810497 0.250000 0.706667 S\n0.689503 0.250000 0.206667 S\n0.189503 0.750000 0.293333 S\n0.054331 0.750000 0.003687 S\n0.554331 0.250000 0.496313 S\n0.945669 0.250000 0.996313 S\n0.445669 0.750000 0.503687 S\n0.832229 0.750000 0.680538 S\n0.332229 0.250000 0.819462 S\n0.167771 0.250000 0.319462 S\n0.667771 0.750000 0.180538 S\n0.839935 0.963626 0.406568 S\n0.339935 0.036374 0.093432 S\n0.160065 0.463626 0.593432 S\n0.660065 0.536374 0.906568 S\n0.160065 0.036374 0.593432 S\n0.660065 0.963626 0.906568 S\n0.839935 0.536374 0.406568 S\n0.339935 0.463626 0.093432 S\n","nsites":32,"nelements":3,"elements":["Y","Hf","S"],"chemical_system":"Hf-S-Y","density":5.266329725456074,"density_atomic":0.049110243673009556,"volume":651.5952193816306,"volume_molar":12.262494155185186,"formula_full":"Y8 Hf4 S20","formula_reduced":"Y2HfS5","formula_anonymous":"AB2C5","energy":-244.31120375,"energy_per_atom":-7.6347251171875,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-234.25120375,"band_gap":1.2263000000000002,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0032129,"is_theoretical":false,"updated_at":"2021-11-28T01:38:28.989000Z","spacegroup":62},{"id":"mp-3249","created_at":"2022-09-04T14:48:11.046360Z","structure_string":"La4 Ti3 O12\n1.0\n8.937579 -2.801078 0.000000\n8.937579 2.801078 0.000000\n8.059709 0.000000 4.771525\nLa Ti O\n4 3 12\ndirect\n0.134256 0.134256 0.134256 La\n0.865744 0.865744 0.865744 La\n0.287390 0.287390 0.287390 La\n0.712610 0.712610 0.712610 La\n0.000000 0.000000 0.000000 Ti\n0.424377 0.424377 0.424377 Ti\n0.575623 0.575623 0.575623 Ti\n0.697526 0.552536 0.116582 O\n0.552536 0.116582 0.697526 O\n0.116582 0.697526 0.552536 O\n0.302474 0.447464 0.883418 O\n0.447464 0.883418 0.302474 O\n0.883418 0.302474 0.447464 O\n0.856680 0.728458 0.291156 O\n0.708844 0.143320 0.271542 O\n0.271542 0.708844 0.143320 O\n0.143320 0.271542 0.708844 O\n0.291156 0.856680 0.728458 O\n0.728458 0.291156 0.856680 O\n","nsites":19,"nelements":3,"elements":["La","Ti","O"],"chemical_system":"La-O-Ti","density":6.194405343645809,"density_atomic":0.07952822793912565,"volume":238.90888169347144,"volume_molar":7.572331128275117,"formula_full":"La4 Ti3 O12","formula_reduced":"La4Ti3O12","formula_anonymous":"A3B4C12","energy":-174.56043021,"energy_per_atom":-9.18739106368421,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-166.31643021,"band_gap":2.918399999999999,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0006007,"is_theoretical":false,"updated_at":"2021-11-28T01:38:32.951000Z","spacegroup":148},{"id":"mp-554090","created_at":"2022-09-04T14:48:11.151664Z","structure_string":"Bi28 Mo8 As12 O96\n1.0\n5.410238 0.000000 0.000000\n0.000000 16.347193 0.000000\n0.000000 0.000000 24.078510\nBi Mo As O\n28 8 12 96\ndirect\n0.197537 0.324534 0.811269 Bi\n0.695519 0.661354 0.940436 Bi\n0.760705 0.176979 0.055981 Bi\n0.739295 0.676979 0.555981 Bi\n0.697537 0.324534 0.188731 Bi\n0.304481 0.338646 0.059564 Bi\n0.250000 0.500000 0.318707 Bi\n0.750000 0.000000 0.181293 Bi\n0.195520 0.838646 0.559564 Bi\n0.239295 0.823021 0.944019 Bi\n0.239295 0.676979 0.444019 Bi\n0.195520 0.661354 0.059564 Bi\n0.739295 0.823021 0.055981 Bi\n0.260705 0.176979 0.944019 Bi\n0.304481 0.161354 0.559564 Bi\n0.802463 0.824534 0.688731 Bi\n0.250000 0.000000 0.818707 Bi\n0.302463 0.675466 0.811269 Bi\n0.695519 0.838646 0.440436 Bi\n0.260705 0.323021 0.444019 Bi\n0.302463 0.824534 0.311269 Bi\n0.760705 0.323021 0.555981 Bi\n0.197537 0.175466 0.311269 Bi\n0.802463 0.675466 0.188731 Bi\n0.750000 0.500000 0.681293 Bi\n0.697537 0.175466 0.688731 Bi\n0.804481 0.338646 0.940436 Bi\n0.804481 0.161354 0.440436 Bi\n0.750000 0.500000 0.424192 Mo\n0.250000 0.500000 0.177635 Mo\n0.250000 0.000000 0.677635 Mo\n0.750000 0.500000 0.822365 Mo\n0.750000 0.000000 0.924192 Mo\n0.750000 0.000000 0.322365 Mo\n0.250000 0.500000 0.575808 Mo\n0.250000 0.000000 0.075808 Mo\n0.750000 0.000000 0.571107 As\n0.250000 0.000000 0.428893 As\n0.250000 0.500000 0.928893 As\n0.251336 0.668531 0.672334 As\n0.248664 0.331469 0.672334 As\n0.751336 0.831469 0.827666 As\n0.248664 0.168531 0.172334 As\n0.751336 0.668531 0.327666 As\n0.750000 0.500000 0.071107 As\n0.251336 0.831469 0.172334 As\n0.748664 0.168531 0.827666 As\n0.748664 0.331469 0.327666 As\n0.090453 0.226615 0.123868 O\n0.537965 0.459155 0.772974 O\n0.474080 0.449939 0.392234 O\n0.403469 0.098807 0.653891 O\n0.618987 0.074978 0.529544 O\n0.450877 0.401721 0.643128 O\n0.393288 0.725084 0.894320 O\n0.909547 0.773385 0.876132 O\n0.360328 0.077489 0.030015 O\n0.455945 0.622949 0.717865 O\n0.393288 0.774916 0.394320 O\n0.403469 0.401193 0.153891 O\n0.893288 0.774916 0.605680 O\n0.582407 0.767311 0.783547 O\n0.993055 0.752193 0.497162 O\n0.950877 0.401721 0.356872 O\n0.096531 0.901193 0.653891 O\n0.955945 0.622949 0.282135 O\n0.973967 0.450049 0.110394 O\n0.450877 0.098279 0.143128 O\n0.525920 0.949939 0.107766 O\n0.881013 0.925022 0.529544 O\n0.582407 0.732689 0.283547 O\n0.473967 0.049951 0.389606 O\n0.474080 0.050061 0.892234 O\n0.950877 0.098279 0.856872 O\n0.993055 0.747807 0.997162 O\n0.006945 0.252193 0.002838 O\n0.639672 0.577489 0.469985 O\n0.590453 0.226615 0.876132 O\n0.139672 0.577489 0.530015 O\n0.381013 0.925022 0.470456 O\n0.006945 0.247807 0.502838 O\n0.974080 0.449939 0.607766 O\n0.417593 0.232689 0.216453 O\n0.537965 0.040845 0.272974 O\n0.506945 0.252193 0.997162 O\n0.525920 0.550061 0.607766 O\n0.974080 0.050061 0.107766 O\n0.549123 0.598279 0.356872 O\n0.549123 0.901721 0.856872 O\n0.909547 0.726615 0.376132 O\n0.106712 0.225084 0.394320 O\n0.973967 0.049951 0.610394 O\n0.544055 0.122949 0.782135 O\n0.118987 0.074978 0.470456 O\n0.044055 0.122949 0.217865 O\n0.955945 0.877051 0.782135 O\n0.096531 0.598807 0.153891 O\n0.049123 0.598279 0.643128 O\n0.026033 0.950049 0.389606 O\n0.044055 0.377051 0.717865 O\n0.526033 0.549951 0.110394 O\n0.139672 0.922511 0.030015 O\n0.962035 0.540845 0.772974 O\n0.409547 0.726615 0.623868 O\n0.596531 0.598807 0.846109 O\n0.473967 0.450049 0.889606 O\n0.903469 0.098807 0.346109 O\n0.082407 0.767311 0.216453 O\n0.606712 0.225084 0.605680 O\n0.903469 0.401193 0.846109 O\n0.090453 0.273385 0.623868 O\n0.590453 0.273385 0.376132 O\n0.639672 0.922511 0.969985 O\n0.526033 0.950049 0.610394 O\n0.917593 0.232689 0.783547 O\n0.409547 0.773385 0.123868 O\n0.881013 0.574978 0.029544 O\n0.106712 0.274916 0.894320 O\n0.618987 0.425022 0.029544 O\n0.417593 0.267311 0.716453 O\n0.025920 0.949939 0.892234 O\n0.893288 0.725084 0.105680 O\n0.462035 0.959155 0.727026 O\n0.360328 0.422511 0.530015 O\n0.082407 0.732689 0.716453 O\n0.606712 0.274916 0.105680 O\n0.462035 0.540845 0.227026 O\n0.506945 0.247807 0.497162 O\n0.860328 0.077489 0.969985 O\n0.037965 0.040845 0.727026 O\n0.962035 0.959155 0.272974 O\n0.917593 0.267311 0.283547 O\n0.493055 0.752193 0.502838 O\n0.493055 0.747807 0.002838 O\n0.381013 0.574978 0.970456 O\n0.025920 0.550061 0.392234 O\n0.037965 0.459155 0.227026 O\n0.860328 0.422511 0.469985 O\n0.544055 0.377051 0.282135 O\n0.049123 0.901721 0.143128 O\n0.026033 0.549951 0.889606 O\n0.118987 0.425022 0.970456 O\n0.596531 0.901193 0.346109 O\n0.455945 0.877051 0.217865 O\n","nsites":144,"nelements":4,"elements":["Bi","Mo","As","O"],"chemical_system":"As-Bi-Mo-O","density":7.05990916848273,"density_atomic":0.06761971293238096,"volume":2129.5565117822753,"volume_molar":8.905895187727404,"formula_full":"Bi28 Mo8 As12 O96","formula_reduced":"Bi7Mo2(AsO8)3","formula_anonymous":"A2B3C7D24","energy":-987.74219029,"energy_per_atom":-6.859320765902778,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-896.17419029,"band_gap":2.4014,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.00798,"is_theoretical":false,"updated_at":"2021-11-28T01:38:41.613000Z","spacegroup":60},{"id":"mp-1034467","created_at":"2022-09-04T14:48:11.200438Z","structure_string":"Mg14 V1 Cr1 O16\n1.0\n8.523510 0.000000 0.000000\n0.000000 8.523510 -0.000000\n0.000000 0.000000 4.326631\nMg V Cr O\n14 1 1 16\ndirect\n-0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n-0.000000 0.251183 0.500000 Mg\n-0.000000 0.748817 0.500000 Mg\n0.500000 0.250323 0.500000 Mg\n0.500000 0.749677 0.500000 Mg\n0.251183 0.000000 0.500000 Mg\n0.250323 0.500000 0.500000 Mg\n0.748817 -0.000000 0.500000 Mg\n0.749677 0.500000 0.500000 Mg\n0.249866 0.249866 0.000000 Mg\n0.249866 0.750134 -0.000000 Mg\n0.750134 0.249866 0.000000 Mg\n0.750134 0.750134 0.000000 Mg\n-0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.000000 Cr\n0.254749 0.000000 0.000000 O\n0.246516 0.500000 0.000000 O\n0.745251 0.000000 0.000000 O\n0.753484 0.500000 0.000000 O\n0.249655 0.249655 0.500000 O\n0.249655 0.750345 0.500000 O\n0.750345 0.249655 0.500000 O\n0.750345 0.750345 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 0.254749 -0.000000 O\n-0.000000 0.745251 0.000000 O\n0.500000 0.246516 0.000000 O\n0.500000 0.753484 0.000000 O\n","nsites":32,"nelements":4,"elements":["Mg","V","Cr","O"],"chemical_system":"Cr-Mg-O-V","density":3.693707210105456,"density_atomic":0.10180360814839408,"volume":314.330705777689,"volume_molar":5.915449235573089,"formula_full":"Mg14 V1 Cr1 O16","formula_reduced":"Mg14VCrO16","formula_anonymous":"ABC14D16","energy":-212.94268351,"energy_per_atom":-6.6544588596875,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-198.25168351,"band_gap":4.262100000000001,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":6.9999999,"is_theoretical":true,"updated_at":"2021-11-28T01:38:31.495000Z","spacegroup":123},{"id":"mp-759728","created_at":"2022-09-04T14:48:09.884972Z","structure_string":"Sb14 O12 F18\n1.0\n3.043701 -22.166868 0.000000\n3.043701 22.166868 0.000000\n0.000000 0.000000 5.825198\nSb O F\n14 12 18\ndirect\n0.468413 0.814530 0.304390 Sb\n0.314530 0.968413 0.304390 Sb\n0.645676 0.697211 0.250539 Sb\n0.197211 0.145676 0.250539 Sb\n0.017605 0.517605 0.271199 Sb\n0.255621 0.464506 0.316871 Sb\n0.964506 0.755621 0.316871 Sb\n0.464506 0.255621 0.683129 Sb\n0.755621 0.964506 0.683129 Sb\n0.517605 0.017605 0.728801 Sb\n0.145676 0.197211 0.749461 Sb\n0.697211 0.645676 0.749461 Sb\n0.968413 0.314530 0.695610 Sb\n0.814530 0.468413 0.695610 Sb\n0.042203 0.042203 0.000000 O\n0.542203 0.542203 0.000000 O\n0.769160 0.062791 0.533753 O\n0.562791 0.269160 0.533753 O\n0.054236 0.232589 0.551891 O\n0.732589 0.554236 0.551891 O\n0.535929 0.535929 0.500000 O\n0.035929 0.035929 0.500000 O\n0.232589 0.054236 0.448109 O\n0.554236 0.732589 0.448109 O\n0.269160 0.562791 0.466247 O\n0.062791 0.769160 0.466247 O\n0.324351 0.415448 0.231507 F\n0.915448 0.824351 0.231507 F\n0.518807 0.799958 0.073280 F\n0.299958 0.018807 0.073280 F\n0.373803 0.873803 0.029359 F\n0.078237 0.689209 0.135872 F\n0.189209 0.578237 0.135872 F\n0.822485 0.262760 0.390672 F\n0.762760 0.322485 0.390672 F\n0.322485 0.762760 0.609328 F\n0.262760 0.822485 0.609328 F\n0.689209 0.078237 0.864128 F\n0.578237 0.189209 0.864128 F\n0.873803 0.373803 0.970641 F\n0.018807 0.299958 0.926720 F\n0.799958 0.518807 0.926720 F\n0.824351 0.915448 0.768493 F\n0.415448 0.324351 0.768493 F\n","nsites":44,"nelements":3,"elements":["Sb","O","F"],"chemical_system":"F-O-Sb","density":4.729109549759576,"density_atomic":0.05597649056409836,"volume":786.0442760271984,"volume_molar":10.758339258700186,"formula_full":"Sb14 O12 F18","formula_reduced":"Sb7(O2F3)3","formula_anonymous":"A6B7C9","energy":-249.93228403000003,"energy_per_atom":-5.6802791825000005,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-233.37228403,"band_gap":2.7587,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0006036,"is_theoretical":true,"updated_at":"2021-11-28T01:38:22.650000Z","spacegroup":39},{"id":"mp-1192567","created_at":"2022-09-04T14:48:09.885922Z","structure_string":"Mn2 Fe4 O8\n1.0\n2.983583 0.000000 0.000000\n-1.491791 4.928168 0.000000\n0.000000 0.000000 10.043976\nMn Fe O\n2 4 8\ndirect\n0.888737 0.277475 0.750000 Mn\n0.111263 0.722525 0.250000 Mn\n0.366793 0.233587 0.427569 Fe\n0.633207 0.766413 0.927569 Fe\n0.633207 0.766413 0.572431 Fe\n0.366793 0.233587 0.072431 Fe\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.453556 0.407111 0.250000 O\n0.546444 0.592889 0.750000 O\n0.730494 0.960988 0.388758 O\n0.269506 0.039012 0.888758 O\n0.269506 0.039012 0.611242 O\n0.730494 0.960988 0.111242 O\n","nsites":14,"nelements":3,"elements":["Mn","Fe","O"],"chemical_system":"Fe-Mn-O","density":5.186297155509622,"density_atomic":0.09479790529419188,"volume":147.68258809678318,"volume_molar":6.352609523713777,"formula_full":"Mn2 Fe4 O8","formula_reduced":"Mn(FeO2)2","formula_anonymous":"AB2C4","energy":-115.55025293,"energy_per_atom":-8.253589495,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-97.69425293,"band_gap":0.5664999999999996,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":29.999269,"is_theoretical":true,"updated_at":"2021-11-28T01:38:33.285000Z","spacegroup":63},{"id":"mp-1225939","created_at":"2022-09-04T14:48:11.311141Z","structure_string":"Cs2 Sc2 Ag2 F12\n1.0\n-3.873014 3.940566 5.760287\n3.873014 -3.940566 5.760287\n3.873014 3.940566 -5.760287\nCs Sc Ag F\n2 2 2 12\ndirect\n0.373299 0.123299 0.250000 Cs\n0.626701 0.876701 0.750000 Cs\n0.000000 0.500000 0.500000 Sc\n0.500000 0.500000 0.000000 Sc\n0.000000 0.500000 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n0.299682 0.549682 0.750000 F\n0.937138 0.187138 0.750000 F\n0.345655 0.192689 0.772045 F\n0.920643 0.573610 0.727955 F\n0.345655 0.573610 0.152967 F\n0.920643 0.192689 0.347033 F\n0.700318 0.450318 0.250000 F\n0.062862 0.812862 0.250000 F\n0.654345 0.807311 0.227955 F\n0.079357 0.426390 0.272045 F\n0.654345 0.426390 0.847033 F\n0.079357 0.807311 0.652967 F\n","nsites":18,"nelements":4,"elements":["Cs","Sc","Ag","F"],"chemical_system":"Ag-Cs-F-Sc","density":3.7750539906463625,"density_atomic":0.05118712280991193,"volume":351.6509428913332,"volume_molar":11.764952647101833,"formula_full":"Cs2 Sc2 Ag2 F12","formula_reduced":"CsScAgF6","formula_anonymous":"ABCD6","energy":-98.16015833999998,"energy_per_atom":-5.453342129999999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-92.61615834,"band_gap":0.0066999999999999,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":2.3e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:38:30.409000Z","spacegroup":74},{"id":"mp-1238095","created_at":"2022-09-04T14:48:11.312081Z","structure_string":"Sn4 H16 S4 N4 O16 F4\n1.0\n14.124387 0.000000 0.000000\n0.000000 5.054829 0.000000\n0.000000 0.599021 9.125441\nSn H S N O F\n4 16 4 4 16 4\ndirect\n0.265167 0.885678 0.461695 Sn\n0.765167 0.114322 0.038305 Sn\n0.734833 0.114322 0.538305 Sn\n0.234833 0.885678 0.961695 Sn\n0.049649 0.247640 0.880570 H\n0.549649 0.752360 0.619430 H\n0.950351 0.752360 0.119430 H\n0.450351 0.247640 0.380570 H\n0.115924 0.414913 0.750574 H\n0.615924 0.585087 0.749426 H\n0.884076 0.585087 0.249426 H\n0.384076 0.414913 0.250574 H\n0.936401 0.359608 0.738757 H\n0.436401 0.640392 0.761243 H\n0.063599 0.640392 0.261243 H\n0.563599 0.359608 0.238757 H\n0.087152 0.095604 0.733173 H\n0.587152 0.904396 0.766827 H\n0.912848 0.904396 0.266827 H\n0.412848 0.095604 0.233173 H\n0.371101 0.269849 0.715872 S\n0.871101 0.730151 0.784128 S\n0.628899 0.730151 0.284128 S\n0.128899 0.269849 0.215872 S\n0.102796 0.235354 0.805614 N\n0.602796 0.764646 0.694386 N\n0.897204 0.764646 0.194386 N\n0.397204 0.235354 0.305614 N\n0.288437 0.239759 0.620548 O\n0.788437 0.760241 0.879452 O\n0.711563 0.760241 0.379452 O\n0.211563 0.239759 0.120548 O\n0.128676 0.587619 0.235592 O\n0.628676 0.412381 0.264408 O\n0.871324 0.412381 0.764408 O\n0.371324 0.587619 0.735592 O\n0.144828 0.146744 0.365467 O\n0.644828 0.853256 0.134533 O\n0.855172 0.853256 0.634533 O\n0.355172 0.146744 0.865467 O\n0.461747 0.203540 0.654766 O\n0.961747 0.796460 0.845234 O\n0.538253 0.796460 0.345234 O\n0.038253 0.203540 0.154766 O\n0.161525 0.782104 0.613703 F\n0.661525 0.217896 0.886297 F\n0.838475 0.217896 0.386297 F\n0.338475 0.782104 0.113703 F\n","nsites":48,"nelements":6,"elements":["Sn","H","S","N","O","F"],"chemical_system":"F-H-N-O-S-Sn","density":2.567149716876282,"density_atomic":0.07367349942723998,"volume":651.5232800554675,"volume_molar":8.17409354356443,"formula_full":"Sn4 H16 S4 N4 O16 F4","formula_reduced":"SnH4SNO4F","formula_anonymous":"ABCDE4F4","energy":-271.05061675,"energy_per_atom":-5.646887848958333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-256.76661675,"band_gap":3.3794,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0005384,"is_theoretical":true,"updated_at":"2021-11-28T01:38:33.412000Z","spacegroup":14},{"id":"mp-3839","created_at":"2022-09-04T14:48:11.369289Z","structure_string":"Ga2 Cu2 Te4\n1.0\n-3.043530 3.043530 6.076328\n3.043530 -3.043530 6.076328\n3.043530 3.043530 -6.076328\nGa Cu Te\n2 2 4\ndirect\n0.500000 0.500000 0.000000 Ga\n0.250000 0.750000 0.500000 Ga\n0.000000 0.000000 0.000000 Cu\n0.750000 0.250000 0.500000 Cu\n0.375000 0.361831 0.486831 Te\n0.638169 0.125000 0.013169 Te\n0.111831 0.625000 0.986831 Te\n0.875000 0.888169 0.513169 Te\n","nsites":8,"nelements":3,"elements":["Ga","Cu","Te"],"chemical_system":"Cu-Ga-Te","density":5.730322789813026,"density_atomic":0.03553314210649029,"volume":225.14192457353113,"volume_molar":16.947954509488845,"formula_full":"Ga2 Cu2 Te4","formula_reduced":"GaCuTe2","formula_anonymous":"ABC2","energy":-30.79155602,"energy_per_atom":-3.8489445025,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-29.10355602,"band_gap":0.2057999999999999,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":7.58e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:38:24.287000Z","spacegroup":122},{"id":"mp-1176891","created_at":"2022-09-04T14:48:11.371639Z","structure_string":"Li8 Mn3 Fe5 B8 O24\n1.0\n5.224241 0.000000 0.000000\n-2.604025 4.538249 0.000000\n-0.251856 -0.562101 20.753609\nLi Mn Fe B O\n8 3 5 8 24\ndirect\n0.348834 0.323032 0.666322 Li\n0.321835 0.348030 0.916117 Li\n0.347230 0.320653 0.166391 Li\n0.321071 0.347603 0.416271 Li\n0.662946 0.653876 0.791875 Li\n0.650809 0.661400 0.541221 Li\n0.664195 0.651328 0.291022 Li\n0.652358 0.664263 0.041035 Li\n0.994677 0.326754 0.559105 Mn\n0.998193 0.678455 0.432866 Mn\n0.677249 0.999066 0.183121 Mn\n0.003267 0.329586 0.058065 Fe\n0.006019 0.681484 0.933264 Fe\n0.673955 0.990339 0.684517 Fe\n0.322565 0.995140 0.808575 Fe\n0.328855 0.003544 0.308150 Fe\n0.660464 0.002172 0.937202 B\n0.658631 0.003280 0.436437 B\n0.995421 0.332474 0.811806 B\n0.993547 0.331606 0.311857 B\n0.004497 0.661270 0.687316 B\n0.003047 0.659835 0.187259 B\n0.334210 0.994157 0.562724 B\n0.330989 0.992957 0.061628 B\n0.747735 0.070299 0.791703 O\n0.746912 0.065831 0.292243 O\n0.928413 0.258130 0.951924 O\n0.415335 0.025668 0.917331 O\n0.932389 0.252163 0.451943 O\n0.422952 0.037445 0.415663 O\n0.970925 0.582102 0.826914 O\n0.362844 0.270651 0.569884 O\n0.968739 0.580138 0.326427 O\n0.351344 0.267530 0.067956 O\n0.269709 0.351891 0.818694 O\n0.268169 0.352054 0.318277 O\n0.729602 0.638429 0.694498 O\n0.725056 0.626676 0.194134 O\n0.635631 0.727594 0.943687 O\n0.027093 0.417701 0.667923 O\n0.624907 0.725948 0.443983 O\n0.037044 0.423993 0.166174 O\n0.575309 0.957319 0.578602 O\n0.580127 0.969135 0.076331 O\n0.067781 0.753328 0.541213 O\n0.065537 0.746314 0.041983 O\n0.258312 0.932861 0.701778 O\n0.252073 0.933295 0.202791 O\n","nsites":48,"nelements":5,"elements":["Li","Mn","Fe","B","O"],"chemical_system":"B-Fe-Li-Mn-O","density":3.273662588587597,"density_atomic":0.09755197878052017,"volume":492.0453751942237,"volume_molar":6.173263561930473,"formula_full":"Li8 Mn3 Fe5 B8 O24","formula_reduced":"Li8Mn3Fe5(BO3)8","formula_anonymous":"A3B5C8D8E24","energy":-372.36223705,"energy_per_atom":-7.757546605208333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-339.59023705,"band_gap":3.0592,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":35.0000006,"is_theoretical":true,"updated_at":"2021-11-28T01:38:34.204000Z","spacegroup":1},{"id":"mp-1212531","created_at":"2022-09-04T14:48:08.312845Z","structure_string":"Hf2 Cu2 O8 F12\n1.0\n8.842974 0.000000 0.000000\n0.000000 5.408415 0.000000\n0.000000 0.764910 7.164566\nHf Cu O F\n2 2 8 12\ndirect\n0.500000 0.000000 0.500000 Hf\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.881443 0.738310 0.576472 O\n0.118557 0.261690 0.423528 O\n0.381443 0.261690 0.923528 O\n0.618557 0.738310 0.076472 O\n0.161688 0.621692 0.609695 O\n0.838312 0.378308 0.390305 O\n0.661688 0.378308 0.890305 O\n0.338312 0.621692 0.109695 O\n0.341630 0.244855 0.571849 F\n0.658370 0.755145 0.428151 F\n0.841630 0.755145 0.928151 F\n0.158370 0.244855 0.071849 F\n0.151837 0.827019 0.853077 F\n0.848163 0.172981 0.146923 F\n0.651837 0.172981 0.646923 F\n0.348163 0.827019 0.353077 F\n0.459596 0.774758 0.730102 F\n0.540404 0.225242 0.269898 F\n0.959596 0.225242 0.769898 F\n0.040404 0.774758 0.230102 F\n","nsites":24,"nelements":4,"elements":["Hf","Cu","O","F"],"chemical_system":"Cu-F-Hf-O","density":4.070942563595988,"density_atomic":0.07004110631296705,"volume":342.65592397641444,"volume_molar":8.598009193474278,"formula_full":"Hf2 Cu2 O8 F12","formula_reduced":"HfCu(O2F3)2","formula_anonymous":"ABC4D6","energy":-129.0952459,"energy_per_atom":-5.378968579166667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-118.05524590000002,"band_gap":0.1699999999999999,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":14.001684,"is_theoretical":true,"updated_at":"2021-11-28T01:38:30.961000Z","spacegroup":14},{"id":"mp-561320","created_at":"2022-09-04T14:39:26.544281Z","structure_string":"Pb2 S2\n1.0\n3.012737 3.003715 0.000000\n-3.012737 3.003715 0.000000\n0.000000 2.132706 22.337020\nPb S\n2 2\ndirect\n0.270001 0.273719 0.937441 Pb\n0.726281 0.729999 0.062559 Pb\n0.751790 0.788672 0.942033 S\n0.211328 0.248210 0.057967 S\n","nsites":4,"nelements":2,"elements":["Pb","S"],"chemical_system":"Pb-S","density":1.965545465358616,"density_atomic":0.00989429416476278,"volume":404.2734058024544,"volume_molar":60.86478388167453,"formula_full":"Pb2 S2","formula_reduced":"PbS","formula_anonymous":"AB","energy":-18.60239507,"energy_per_atom":-4.6505987675,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-17.59639507,"band_gap":1.6721,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":2.28e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:34:30.479000Z","spacegroup":5}]}