{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=volume&page=10242","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=volume&page=10240","results":[{"id":"mp-623924","created_at":"2022-09-04T14:41:29.575460Z","structure_string":"Mn4 C20 Cl4 O20\n1.0\n6.031254 0.000000 0.000000\n0.000000 11.629085 0.000000\n0.000000 0.000000 11.679731\nMn C Cl O\n4 20 4 20\ndirect\n0.949751 0.750000 0.877707 Mn\n0.449751 0.250000 0.622293 Mn\n0.050249 0.250000 0.122293 Mn\n0.550249 0.750000 0.377707 Mn\n0.426455 0.634811 0.281914 C\n0.312058 0.366783 0.534680 C\n0.187942 0.133217 0.034680 C\n0.692886 0.250000 0.528344 C\n0.687942 0.866783 0.465320 C\n0.426455 0.865189 0.281914 C\n0.926455 0.365189 0.218086 C\n0.926455 0.134811 0.218086 C\n0.192886 0.750000 0.971656 C\n0.073545 0.865189 0.781914 C\n0.573545 0.134811 0.718086 C\n0.807114 0.250000 0.028344 C\n0.187942 0.366783 0.034680 C\n0.073545 0.634811 0.781914 C\n0.812058 0.866783 0.965320 C\n0.687942 0.633217 0.465320 C\n0.307114 0.750000 0.471656 C\n0.812058 0.633217 0.965320 C\n0.312058 0.133217 0.534680 C\n0.573545 0.365189 0.718086 C\n0.870583 0.750000 0.254913 Cl\n0.129417 0.250000 0.745087 Cl\n0.629417 0.750000 0.754913 Cl\n0.370583 0.250000 0.245087 Cl\n0.146124 0.563445 0.724714 O\n0.734950 0.559106 0.017476 O\n0.265050 0.440894 0.982524 O\n0.345709 0.750000 0.031743 O\n0.853876 0.063445 0.275286 O\n0.654291 0.250000 0.968257 O\n0.234950 0.059106 0.482524 O\n0.765050 0.940894 0.517476 O\n0.146124 0.936555 0.724714 O\n0.265050 0.059106 0.982524 O\n0.234950 0.440894 0.482524 O\n0.765050 0.559106 0.517476 O\n0.353876 0.563445 0.224714 O\n0.646124 0.063445 0.775286 O\n0.853876 0.436555 0.275286 O\n0.845709 0.250000 0.468257 O\n0.154291 0.750000 0.531743 O\n0.646124 0.436555 0.775286 O\n0.734950 0.940894 0.017476 O\n0.353876 0.936555 0.224714 O\n","nsites":48,"nelements":4,"elements":["Mn","C","Cl","O"],"chemical_system":"C-Cl-Mn-O","density":1.8684602498114067,"density_atomic":0.05859428150970373,"volume":819.1925690231525,"volume_molar":10.277693667090501,"formula_full":"Mn4 C20 Cl4 O20","formula_reduced":"MnC5ClO5","formula_anonymous":"ABC5D5","energy":-368.91503304,"energy_per_atom":-7.685729855000001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-346.04703304,"band_gap":2.9387,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0038338,"is_theoretical":false,"updated_at":"2021-11-28T01:35:21.909000Z","spacegroup":62},{"id":"mp-19932","created_at":"2022-09-04T14:40:17.245590Z","structure_string":"In16 Se12\n1.0\n4.178928 0.000000 0.000000\n0.000000 12.571130 0.000000\n0.000000 0.000000 15.593679\nIn Se\n16 12\ndirect\n0.000000 0.604582 0.576888 In\n0.000000 0.395418 0.423112 In\n0.500000 0.104582 0.923112 In\n0.500000 0.895418 0.076888 In\n0.500000 0.145432 0.531967 In\n0.500000 0.854568 0.468033 In\n0.000000 0.645432 0.968033 In\n0.000000 0.354568 0.031967 In\n0.500000 0.024604 0.684980 In\n0.500000 0.975396 0.315020 In\n0.000000 0.524604 0.815020 In\n0.000000 0.475396 0.184980 In\n0.500000 0.838173 0.789768 In\n0.500000 0.161827 0.210232 In\n0.000000 0.338173 0.710232 In\n0.000000 0.661827 0.289768 In\n0.500000 0.656298 0.075509 Se\n0.500000 0.343702 0.924491 Se\n0.000000 0.156298 0.424491 Se\n0.000000 0.843702 0.575509 Se\n0.500000 0.636980 0.730682 Se\n0.500000 0.363020 0.269318 Se\n0.000000 0.136980 0.769318 Se\n0.000000 0.863020 0.230682 Se\n0.500000 0.349184 0.596419 Se\n0.500000 0.650816 0.403581 Se\n0.000000 0.849184 0.903581 Se\n0.000000 0.150816 0.096419 Se\n","nsites":28,"nelements":2,"elements":["In","Se"],"chemical_system":"In-Se","density":5.644498577429334,"density_atomic":0.034179856518766406,"volume":819.1959490709575,"volume_molar":17.618976126168203,"formula_full":"In16 Se12","formula_reduced":"In4Se3","formula_anonymous":"A3B4","energy":-103.13013618,"energy_per_atom":-3.6832191492857143,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-97.46613618,"band_gap":0.1504000000000003,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0017135,"is_theoretical":false,"updated_at":"2021-11-28T01:34:51.464000Z","spacegroup":58},{"id":"mp-1093888","created_at":"2022-09-04T14:48:21.068190Z","structure_string":"Nb2 Cr1 Tc1\n1.0\n-4.886170 5.417868 7.736346\n4.886170 -5.417868 7.736346\n4.886170 5.417868 -7.736346\nNb Cr Tc\n2 1 1\ndirect\n0.000000 0.269760 0.269760 Nb\n0.000000 0.730240 0.730240 Nb\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Tc\n","nsites":4,"nelements":3,"elements":["Nb","Cr","Tc"],"chemical_system":"Cr-Nb-Tc","density":0.6806884460782294,"density_atomic":0.004882779611479417,"volume":819.2055178153031,"volume_molar":123.33427349131108,"formula_full":"Nb2 Cr1 Tc1","formula_reduced":"Nb2CrTc","formula_anonymous":"ABC2","energy":-24.40069443,"energy_per_atom":-6.1001736075,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-24.40069443,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.0000128,"is_theoretical":true,"updated_at":"2021-11-28T01:39:32.871000Z","spacegroup":71},{"id":"mp-1198805","created_at":"2022-09-04T14:48:17.440177Z","structure_string":"Fe2 H24 C16 S4 N12 O4\n1.0\n-8.150446 0.000000 0.880468\n0.102369 0.000000 -9.567866\n0.000000 -10.517278 0.000000\nFe H C S N O\n2 24 16 4 12 4\ndirect\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.765486 0.051856 0.710968 H\n0.265486 0.551856 0.789032 H\n0.234514 0.948144 0.289032 H\n0.734514 0.448144 0.210968 H\n0.906837 0.939408 0.648941 H\n0.406837 0.439408 0.851059 H\n0.093163 0.060592 0.351059 H\n0.593163 0.560592 0.148941 H\n0.969941 0.060795 0.777321 H\n0.469941 0.560795 0.722679 H\n0.030059 0.939205 0.222679 H\n0.530059 0.439205 0.277321 H\n0.957161 0.717359 0.963217 H\n0.457161 0.217359 0.536783 H\n0.042839 0.282641 0.036783 H\n0.542839 0.782641 0.463217 H\n0.066951 0.888309 0.923604 H\n0.566951 0.388309 0.576396 H\n0.933049 0.111691 0.076396 H\n0.433049 0.611691 0.423604 H\n0.028759 0.750133 0.804157 H\n0.528759 0.250133 0.695843 H\n0.971241 0.249867 0.195843 H\n0.471241 0.749867 0.304157 H\n0.641105 0.051390 0.296064 C\n0.141105 0.551390 0.203936 C\n0.358895 0.948610 0.703936 C\n0.858895 0.448610 0.796064 C\n0.810522 0.185452 0.433109 C\n0.310522 0.685452 0.066891 C\n0.189478 0.814548 0.566891 C\n0.689478 0.314548 0.933109 C\n0.867635 0.992171 0.734551 C\n0.367635 0.492171 0.765449 C\n0.132365 0.007829 0.265449 C\n0.632365 0.507829 0.234551 C\n0.982180 0.798385 0.889481 C\n0.482180 0.298385 0.610519 C\n0.017820 0.201615 0.110519 C\n0.517820 0.701615 0.389481 C\n0.789512 0.858549 0.847728 S\n0.289512 0.358549 0.652272 S\n0.210488 0.141451 0.152272 S\n0.710488 0.641451 0.347728 S\n0.566038 0.022576 0.202195 N\n0.066038 0.522576 0.297805 N\n0.433962 0.977424 0.797805 N\n0.933962 0.477424 0.702195 N\n0.899372 0.283739 0.468354 N\n0.399372 0.783739 0.031646 N\n0.100628 0.716261 0.531646 N\n0.600628 0.216261 0.968354 N\n0.716555 0.070899 0.404232 N\n0.216555 0.570899 0.095768 N\n0.283445 0.929101 0.595768 N\n0.783445 0.429101 0.904232 N\n0.742292 0.938132 0.966264 O\n0.242292 0.438132 0.533736 O\n0.257708 0.061868 0.033736 O\n0.757708 0.561868 0.466264 O\n","nsites":62,"nelements":6,"elements":["Fe","H","C","S","N","O"],"chemical_system":"C-Fe-H-N-O-S","density":1.3953589353632092,"density_atomic":0.07568226627715437,"volume":819.2143688318101,"volume_molar":7.957135873741481,"formula_full":"Fe2 H24 C16 S4 N12 O4","formula_reduced":"FeH12C8S2(N3O)2","formula_anonymous":"AB2C2D6E8F12","energy":-394.80939528,"energy_per_atom":-6.367893472258064,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-383.21739528,"band_gap":3.8311,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":7.9998641,"is_theoretical":false,"updated_at":"2021-11-28T01:38:38.909000Z","spacegroup":14},{"id":"mp-541929","created_at":"2022-09-04T14:39:36.170435Z","structure_string":"Fe4 Si4 P12 O44\n1.0\n13.450155 -4.228508 0.000000\n13.450155 4.228508 0.000000\n12.120781 0.000000 7.202334\nFe Si P O\n4 4 12 44\ndirect\n0.158141 0.158141 0.158141 Fe\n0.341859 0.341859 0.341859 Fe\n0.841859 0.841859 0.841859 Fe\n0.658141 0.658141 0.658141 Fe\n0.039988 0.039988 0.039988 Si\n0.460012 0.460012 0.460012 Si\n0.960012 0.960012 0.960012 Si\n0.539988 0.539988 0.539988 Si\n0.786135 0.491768 0.082320 P\n0.491768 0.082320 0.786135 P\n0.082320 0.786135 0.491768 P\n0.008232 0.713865 0.417680 P\n0.713865 0.417680 0.008232 P\n0.417680 0.008232 0.713865 P\n0.213865 0.508232 0.917680 P\n0.508232 0.917680 0.213865 P\n0.917680 0.213865 0.508232 P\n0.991768 0.286135 0.582320 P\n0.286135 0.582320 0.991768 P\n0.582320 0.991768 0.286135 P\n0.212183 0.093440 0.853931 O\n0.093440 0.853931 0.212183 O\n0.853931 0.212183 0.093440 O\n0.406560 0.287817 0.646069 O\n0.287817 0.646069 0.406560 O\n0.646069 0.406560 0.287817 O\n0.787817 0.906560 0.146069 O\n0.906560 0.146069 0.787817 O\n0.146069 0.787817 0.906560 O\n0.593440 0.712183 0.353931 O\n0.712183 0.353931 0.593440 O\n0.353931 0.593440 0.712183 O\n0.982450 0.345523 0.056184 O\n0.345523 0.056184 0.982450 O\n0.056184 0.982450 0.345523 O\n0.154477 0.517550 0.443816 O\n0.517550 0.443816 0.154477 O\n0.443816 0.154477 0.517550 O\n0.017550 0.654477 0.943816 O\n0.654477 0.943816 0.017550 O\n0.943816 0.017550 0.654477 O\n0.845523 0.482450 0.556184 O\n0.482450 0.556184 0.845523 O\n0.556184 0.845523 0.482450 O\n0.274435 0.326250 0.965674 O\n0.326250 0.965674 0.274435 O\n0.965674 0.274435 0.326250 O\n0.173750 0.225565 0.534326 O\n0.225565 0.534326 0.173750 O\n0.534326 0.173750 0.225565 O\n0.725565 0.673750 0.034326 O\n0.673750 0.034326 0.725565 O\n0.034326 0.725565 0.673750 O\n0.826250 0.774435 0.465674 O\n0.774435 0.465674 0.826250 O\n0.465674 0.826250 0.774435 O\n0.537267 0.962733 0.750000 O\n0.962733 0.750000 0.537267 O\n0.750000 0.537267 0.962733 O\n0.462733 0.037267 0.250000 O\n0.037267 0.250000 0.462733 O\n0.250000 0.462733 0.037267 O\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n","nsites":64,"nelements":4,"elements":["Fe","Si","P","O"],"chemical_system":"Fe-O-P-Si","density":2.860721543144125,"density_atomic":0.07812000728923352,"volume":819.2523557127274,"volume_molar":7.70883281884943,"formula_full":"Fe4 Si4 P12 O44","formula_reduced":"FeSiP3O11","formula_anonymous":"ABC3D11","energy":-506.92293724,"energy_per_atom":-7.920670894375,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-467.67093724,"band_gap":2.4113,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":20.0000455,"is_theoretical":false,"updated_at":"2021-11-28T01:34:33.336000Z","spacegroup":167},{"id":"mp-15307","created_at":"2022-09-04T14:39:25.138940Z","structure_string":"Er6 Si18 Rh30\n1.0\n7.812303 -13.531305 0.000000\n7.812303 13.531305 0.000000\n0.000000 0.000000 3.875057\nEr Si Rh\n6 18 30\ndirect\n0.605718 0.899933 0.250000 Er\n0.705785 0.605718 0.750000 Er\n0.899933 0.294215 0.750000 Er\n0.100067 0.705785 0.250000 Er\n0.294215 0.394282 0.250000 Er\n0.394282 0.100067 0.750000 Er\n0.441957 0.760664 0.750000 Si\n0.681293 0.441957 0.250000 Si\n0.760664 0.318707 0.250000 Si\n0.239336 0.681293 0.750000 Si\n0.318707 0.558043 0.750000 Si\n0.558043 0.239336 0.250000 Si\n0.880898 0.131332 0.250000 Si\n0.119102 0.868668 0.750000 Si\n0.131332 0.250434 0.750000 Si\n0.250434 0.119102 0.250000 Si\n0.370552 0.938543 0.250000 Si\n0.432009 0.370552 0.750000 Si\n0.938543 0.567991 0.750000 Si\n0.061457 0.432009 0.250000 Si\n0.567991 0.629448 0.250000 Si\n0.629448 0.061457 0.750000 Si\n0.749566 0.880898 0.750000 Si\n0.868668 0.749566 0.250000 Si\n0.463710 0.924880 0.750000 Rh\n0.153838 0.414165 0.750000 Rh\n0.260327 0.846162 0.750000 Rh\n0.739673 0.153838 0.250000 Rh\n0.846162 0.585835 0.250000 Rh\n0.414165 0.260327 0.250000 Rh\n0.652448 0.223408 0.750000 Rh\n0.429040 0.652448 0.250000 Rh\n0.223408 0.570960 0.250000 Rh\n0.776592 0.429040 0.750000 Rh\n0.570960 0.347552 0.750000 Rh\n0.347552 0.776592 0.250000 Rh\n0.140687 0.028232 0.750000 Rh\n0.112455 0.140687 0.250000 Rh\n0.028232 0.887545 0.250000 Rh\n0.971768 0.112455 0.750000 Rh\n0.887545 0.859313 0.750000 Rh\n0.859313 0.971768 0.250000 Rh\n0.924880 0.461170 0.250000 Rh\n0.075120 0.538830 0.750000 Rh\n0.461170 0.536290 0.750000 Rh\n0.536290 0.075120 0.250000 Rh\n0.729027 0.773080 0.250000 Rh\n0.955947 0.729027 0.750000 Rh\n0.773080 0.044053 0.750000 Rh\n0.226920 0.955947 0.250000 Rh\n0.044053 0.270973 0.250000 Rh\n0.270973 0.226920 0.750000 Rh\n0.585835 0.739673 0.750000 Rh\n0.538830 0.463710 0.250000 Rh\n","nsites":54,"nelements":3,"elements":["Er","Si","Rh"],"chemical_system":"Er-Rh-Si","density":9.31593914967389,"density_atomic":0.06591236680093238,"volume":819.2696245165957,"volume_molar":9.136587035613493,"formula_full":"Er6 Si18 Rh30","formula_reduced":"ErSi3Rh5","formula_anonymous":"AB3C5","energy":-397.80932672,"energy_per_atom":-7.366839383703704,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-397.80932672,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0003515,"is_theoretical":false,"updated_at":"2021-11-28T01:34:30.391000Z","spacegroup":176},{"id":"mp-561086","created_at":"2022-09-04T14:43:13.399053Z","structure_string":"Ca12 Si12 O36\n1.0\n5.993725 3.452786 0.000000\n-5.993725 3.452786 0.000000\n0.000000 0.227061 19.794969\nCa Si O\n12 12 36\ndirect\n0.671174 0.328826 0.750000 Ca\n0.328826 0.671174 0.250000 Ca\n0.005476 0.994524 0.250000 Ca\n0.676661 0.348450 0.499560 Ca\n0.000000 0.000000 0.000000 Ca\n0.656834 0.343166 0.250000 Ca\n0.651550 0.323339 0.000440 Ca\n0.323339 0.651550 0.500440 Ca\n0.343166 0.656834 0.750000 Ca\n0.348450 0.676661 0.999560 Ca\n0.000000 0.000000 0.500000 Ca\n0.994524 0.005476 0.750000 Ca\n0.999149 0.404685 0.877818 Si\n0.595315 0.000851 0.622182 Si\n0.745732 0.668057 0.875063 Si\n0.922637 0.263349 0.372108 Si\n0.331943 0.254268 0.624937 Si\n0.263349 0.922637 0.872108 Si\n0.000851 0.595315 0.122182 Si\n0.736651 0.077363 0.127892 Si\n0.077363 0.736651 0.627892 Si\n0.254268 0.331943 0.124937 Si\n0.668057 0.745732 0.375063 Si\n0.404685 0.999149 0.377818 Si\n0.225620 0.662502 0.874875 O\n0.997616 0.306642 0.951972 O\n0.442165 0.776886 0.376296 O\n0.994118 0.109008 0.126146 O\n0.370842 0.030396 0.943441 O\n0.356528 0.327075 0.052509 O\n0.003460 0.705107 0.193530 O\n0.776886 0.442165 0.876296 O\n0.969604 0.629158 0.556559 O\n0.643472 0.672925 0.947491 O\n0.337498 0.774380 0.625125 O\n0.223114 0.557835 0.123704 O\n0.363631 0.019033 0.797926 O\n0.642678 0.666936 0.802633 O\n0.666936 0.642678 0.302633 O\n0.996540 0.294893 0.806470 O\n0.327075 0.356528 0.552509 O\n0.002384 0.693358 0.048028 O\n0.705107 0.003460 0.693530 O\n0.980967 0.636369 0.702074 O\n0.306642 0.997616 0.451972 O\n0.662502 0.225620 0.374875 O\n0.672925 0.643472 0.447491 O\n0.693358 0.002384 0.548028 O\n0.890992 0.005882 0.373854 O\n0.636369 0.980967 0.202074 O\n0.005882 0.890992 0.873854 O\n0.019033 0.363631 0.297926 O\n0.629158 0.969604 0.056559 O\n0.030396 0.370842 0.443441 O\n0.774380 0.337498 0.125125 O\n0.294893 0.996540 0.306470 O\n0.109008 0.994118 0.626146 O\n0.557835 0.223114 0.623704 O\n0.333064 0.357322 0.697367 O\n0.357322 0.333064 0.197367 O\n","nsites":60,"nelements":3,"elements":["Ca","Si","O"],"chemical_system":"Ca-O-Si","density":2.8251532169722338,"density_atomic":0.0732318412482475,"volume":819.3157372160958,"volume_molar":8.223391160664168,"formula_full":"Ca12 Si12 O36","formula_reduced":"CaSiO3","formula_anonymous":"ABC3","energy":-472.96666132,"energy_per_atom":-7.882777688666667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-448.23466132,"band_gap":4.707999999999999,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0001083,"is_theoretical":false,"updated_at":"2021-11-28T01:36:06.762000Z","spacegroup":15},{"id":"mp-23552","created_at":"2022-09-04T14:42:22.726952Z","structure_string":"Er4 I12 O36\n1.0\n6.157938 0.000000 0.000000\n0.000000 8.769593 0.000000\n0.000000 7.000820 15.171885\nEr I O\n4 12 36\ndirect\n0.288691 0.351307 0.106213 Er\n0.788691 0.648693 0.393787 Er\n0.711309 0.648693 0.893787 Er\n0.211309 0.351307 0.606213 Er\n0.811244 0.574167 0.139531 I\n0.311244 0.425833 0.360469 I\n0.188756 0.425833 0.860469 I\n0.688756 0.574167 0.639531 I\n0.595507 0.082164 0.302043 I\n0.095507 0.917836 0.197957 I\n0.404493 0.917836 0.697957 I\n0.904493 0.082164 0.802043 I\n0.645589 0.146761 0.019325 I\n0.145589 0.853239 0.480675 I\n0.354411 0.853239 0.980675 I\n0.854411 0.146761 0.519325 I\n0.605331 0.404704 0.169106 O\n0.105331 0.595296 0.330894 O\n0.394669 0.595296 0.830894 O\n0.894669 0.404704 0.669106 O\n0.863996 0.620091 0.024652 O\n0.363996 0.379909 0.475348 O\n0.136004 0.379909 0.975348 O\n0.636004 0.620091 0.524652 O\n0.053214 0.441448 0.183045 O\n0.553214 0.558552 0.316955 O\n0.946786 0.558552 0.816955 O\n0.446786 0.441448 0.683045 O\n0.514090 0.861517 0.364346 O\n0.014090 0.138483 0.135654 O\n0.485910 0.138483 0.635654 O\n0.985910 0.861517 0.864346 O\n0.026695 0.112846 0.615784 O\n0.526695 0.887154 0.884216 O\n0.973305 0.887154 0.384216 O\n0.473305 0.112846 0.115784 O\n0.130850 0.623239 0.516549 O\n0.630850 0.376761 0.983451 O\n0.869150 0.376761 0.483451 O\n0.369150 0.623239 0.016549 O\n0.068116 0.147407 0.440148 O\n0.568116 0.852593 0.059852 O\n0.931884 0.852593 0.559852 O\n0.431884 0.147407 0.940148 O\n0.175124 0.156656 0.755592 O\n0.675124 0.843344 0.744408 O\n0.824876 0.843344 0.244408 O\n0.324876 0.156656 0.255592 O\n0.917237 0.158039 0.889132 O\n0.417237 0.841961 0.610868 O\n0.082763 0.841961 0.110868 O\n0.582763 0.158039 0.389132 O\n","nsites":52,"nelements":3,"elements":["Er","I","O"],"chemical_system":"Er-I-O","density":5.609707103000446,"density_atomic":0.06346715799472796,"volume":819.3213883047906,"volume_molar":9.48859370778859,"formula_full":"Er4 I12 O36","formula_reduced":"Er(IO3)3","formula_anonymous":"AB3C9","energy":-292.19640940000005,"energy_per_atom":-5.61916171923077,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-267.4644094,"band_gap":3.4476,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0008419,"is_theoretical":false,"updated_at":"2021-11-28T01:35:43.259000Z","spacegroup":14},{"id":"mp-760193","created_at":"2022-09-04T14:42:44.249662Z","structure_string":"H36 Pb4 C12 I4\n1.0\n6.700950 0.000000 0.000000\n0.000000 10.594454 0.000000\n0.000000 0.000000 11.541244\nH Pb C I\n36 4 12 4\ndirect\n0.056896 0.024127 0.445124 H\n0.077493 0.219449 0.021057 H\n0.121653 0.338928 0.679859 H\n0.136140 0.230031 0.800010 H\n0.189820 0.176419 0.654543 H\n0.194995 0.838189 0.585340 H\n0.214366 0.886685 0.932930 H\n0.238621 0.984118 0.335001 H\n0.242233 0.327443 0.095597 H\n0.257767 0.672557 0.595597 H\n0.261379 0.015882 0.835001 H\n0.285634 0.113315 0.432930 H\n0.305005 0.161811 0.085340 H\n0.310180 0.823581 0.154543 H\n0.363860 0.769969 0.300010 H\n0.378347 0.661072 0.179859 H\n0.422507 0.780551 0.521057 H\n0.443104 0.975873 0.945124 H\n0.556896 0.475873 0.554876 H\n0.577493 0.280551 0.978943 H\n0.621653 0.161072 0.320141 H\n0.636140 0.269969 0.199990 H\n0.689820 0.323581 0.345457 H\n0.694995 0.661811 0.414660 H\n0.714366 0.613315 0.067070 H\n0.738621 0.515882 0.664999 H\n0.742233 0.172557 0.904403 H\n0.757767 0.827443 0.404403 H\n0.761379 0.484118 0.164999 H\n0.785634 0.386685 0.567070 H\n0.805005 0.338189 0.914660 H\n0.810180 0.676419 0.845457 H\n0.863860 0.730031 0.699990 H\n0.878347 0.838928 0.820141 H\n0.922507 0.719449 0.478943 H\n0.943104 0.524127 0.054876 H\n0.021446 0.193344 0.260656 Pb\n0.478554 0.806656 0.760656 Pb\n0.521446 0.306656 0.739344 Pb\n0.978554 0.693344 0.239344 Pb\n0.171351 0.060028 0.385860 C\n0.184248 0.231134 0.092193 C\n0.196787 0.255671 0.715059 C\n0.303213 0.744328 0.215059 C\n0.315752 0.768866 0.592193 C\n0.328649 0.939972 0.885860 C\n0.671351 0.439972 0.614140 C\n0.684248 0.268866 0.907807 C\n0.696787 0.244329 0.284941 C\n0.803213 0.755672 0.784941 C\n0.815752 0.731134 0.407807 C\n0.828649 0.560028 0.114140 C\n0.178945 0.436130 0.379294 I\n0.321055 0.563870 0.879294 I\n0.678945 0.063870 0.620706 I\n0.821055 0.936130 0.120706 I\n","nsites":56,"nelements":4,"elements":["H","Pb","C","I"],"chemical_system":"C-H-I-Pb","density":3.0741073847427325,"density_atomic":0.06834715589789417,"volume":819.3464565469271,"volume_molar":8.811106593808606,"formula_full":"H36 Pb4 C12 I4","formula_reduced":"H9PbC3I","formula_anonymous":"ABC3D9","energy":-259.22695717,"energy_per_atom":-4.629052806607143,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-257.71095717,"band_gap":3.053,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0030812,"is_theoretical":false,"updated_at":"2021-11-28T01:35:56.449000Z","spacegroup":19},{"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-1853","created_at":"2022-09-04T14:47:18.825081Z","structure_string":"Sr6 P28\n1.0\n12.872916 0.000000 0.000000\n0.000000 6.385608 0.000000\n0.000000 6.396948 9.967596\nSr P\n6 28\ndirect\n0.000000 0.000000 0.500000 Sr\n0.500000 0.000000 0.000000 Sr\n0.158699 0.417547 0.889718 Sr\n0.658699 0.582453 0.610282 Sr\n0.841301 0.582453 0.110282 Sr\n0.341301 0.417547 0.389718 Sr\n0.323748 0.710270 0.951330 P\n0.823748 0.289730 0.548670 P\n0.676252 0.289730 0.048670 P\n0.176252 0.710270 0.451330 P\n0.417406 0.560376 0.859593 P\n0.917406 0.439624 0.640407 P\n0.582594 0.439624 0.140407 P\n0.082594 0.560376 0.359593 P\n0.290770 0.078119 0.770626 P\n0.790770 0.921881 0.729374 P\n0.709230 0.921881 0.229374 P\n0.209230 0.078119 0.270626 P\n0.446628 0.211588 0.680486 P\n0.946628 0.788412 0.819514 P\n0.553372 0.788412 0.319514 P\n0.053372 0.211588 0.180486 P\n0.225901 0.965234 0.638727 P\n0.725901 0.034766 0.861273 P\n0.774099 0.034766 0.361273 P\n0.274099 0.965234 0.138727 P\n0.996305 0.116086 0.816889 P\n0.496305 0.883914 0.683111 P\n0.003695 0.883914 0.183111 P\n0.503695 0.116086 0.316889 P\n0.351461 0.729324 0.647236 P\n0.851461 0.270676 0.852764 P\n0.648539 0.270676 0.352764 P\n0.148539 0.729324 0.147236 P\n","nsites":34,"nelements":2,"elements":["Sr","P"],"chemical_system":"P-Sr","density":2.8230984596876674,"density_atomic":0.04149629285985679,"volume":819.3502999129677,"volume_molar":14.512478934776784,"formula_full":"Sr6 P28","formula_reduced":"Sr3P14","formula_anonymous":"A3B14","energy":-177.56403902,"energy_per_atom":-5.222471735882353,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-177.56403902,"band_gap":1.6551,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0024339,"is_theoretical":false,"updated_at":"2021-11-28T01:38:04.683000Z","spacegroup":14},{"id":"mp-1197218","created_at":"2022-09-04T14:42:06.684278Z","structure_string":"Cu4 C8 S8 N16\n1.0\n6.712504 0.000000 0.000000\n0.000000 8.595507 0.000000\n0.000000 0.000000 14.201402\nCu C S N\n4 8 8 16\ndirect\n0.250000 0.393147 0.678474 Cu\n0.250000 0.106853 0.178474 Cu\n0.750000 0.606853 0.321526 Cu\n0.750000 0.893147 0.821526 Cu\n0.250000 0.086347 0.777517 C\n0.250000 0.413653 0.277517 C\n0.750000 0.913653 0.222483 C\n0.750000 0.586347 0.722483 C\n0.750000 0.208057 0.912010 C\n0.750000 0.291943 0.412010 C\n0.250000 0.791943 0.087990 C\n0.250000 0.708057 0.587990 C\n0.750000 0.426470 0.664198 S\n0.750000 0.073530 0.164198 S\n0.250000 0.573530 0.335802 S\n0.250000 0.926470 0.835802 S\n0.750000 0.377021 0.958747 S\n0.750000 0.122979 0.458747 S\n0.250000 0.622979 0.041253 S\n0.250000 0.877021 0.541253 S\n0.250000 0.480238 0.800695 N\n0.250000 0.019762 0.300695 N\n0.750000 0.519762 0.199305 N\n0.750000 0.980238 0.699305 N\n0.250000 0.202438 0.732516 N\n0.250000 0.297562 0.232516 N\n0.750000 0.797562 0.267484 N\n0.750000 0.702438 0.767484 N\n0.250000 0.302503 0.555594 N\n0.250000 0.197497 0.055594 N\n0.750000 0.697497 0.444406 N\n0.750000 0.802503 0.944406 N\n0.750000 0.082912 0.876037 N\n0.750000 0.417088 0.376037 N\n0.250000 0.917088 0.123963 N\n0.250000 0.582912 0.623963 N\n","nsites":36,"nelements":4,"elements":["Cu","C","S","N"],"chemical_system":"C-Cu-N-S","density":1.6838713463397434,"density_atomic":0.043935464647853695,"volume":819.3836184172152,"volume_molar":13.706787462629437,"formula_full":"Cu4 C8 S8 N16","formula_reduced":"CuC2(SN2)2","formula_anonymous":"AB2C2D4","energy":-219.32732388,"energy_per_atom":-6.092425663333334,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-209.52732388,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":19.9894264,"is_theoretical":false,"updated_at":"2021-11-28T01:35:38.571000Z","spacegroup":62}]}