{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-decomposes_to&page=70","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-decomposes_to&page=68","results":[{"id":"mp-1214329","created_at":"2022-09-04T14:48:17.171939Z","structure_string":"Ba1 Lu1 Fe4 O7\n1.0\n0.000000 4.494467 4.494467\n4.494467 0.000000 4.494467\n4.494467 4.494467 0.000000\nBa Lu Fe O\n1 1 4 7\ndirect\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Lu\n0.379035 0.379035 0.379035 Fe\n0.379035 0.379035 0.862895 Fe\n0.379035 0.862895 0.379035 Fe\n0.862895 0.379035 0.379035 Fe\n0.755340 0.244660 0.244660 O\n0.244660 0.755340 0.755340 O\n0.244660 0.755340 0.244660 O\n0.755340 0.244660 0.755340 O\n0.244660 0.244660 0.755340 O\n0.755340 0.755340 0.244660 O\n0.250000 0.250000 0.250000 O\n","nsites":13,"nelements":4,"elements":["Ba","Lu","Fe","O"],"chemical_system":"Ba-Fe-Lu-O","density":5.922951284703863,"density_atomic":0.07159435297502932,"volume":181.5785667416275,"volume_molar":8.411474522439503,"formula_full":"Ba1 Lu1 Fe4 O7","formula_reduced":"BaLuFe4O7","formula_anonymous":"ABC4D7","energy":-102.08256401,"energy_per_atom":-7.852504923846154,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-88.24956401,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":17.0001803,"is_theoretical":true,"updated_at":"2021-11-28T01:38:56.977000Z","spacegroup":216},{"id":"mp-1218576","created_at":"2022-09-04T14:48:17.121021Z","structure_string":"Sr6 Zr2 Ti4 O18\n1.0\n4.043425 4.007781 0.000000\n-4.043425 4.007781 0.000000\n0.000000 4.000599 12.022848\nSr Zr Ti O\n6 2 4 18\ndirect\n0.420545 0.920767 0.159619 Sr\n0.079233 0.579455 0.840381 Sr\n0.750511 0.249489 0.500000 Sr\n0.579455 0.079233 0.840381 Sr\n0.249489 0.750511 0.500000 Sr\n0.920767 0.420545 0.159619 Sr\n0.333813 0.333813 0.333527 Zr\n0.666187 0.666187 0.666473 Zr\n0.500000 0.500000 0.000000 Ti\n0.835063 0.835063 0.328327 Ti\n0.164937 0.164937 0.671673 Ti\n0.000000 0.000000 0.000000 Ti\n0.612178 0.612178 0.840730 O\n0.283645 0.283645 0.506069 O\n0.949568 0.949568 0.162757 O\n0.387822 0.387822 0.159270 O\n0.050432 0.050432 0.837243 O\n0.716355 0.716355 0.493931 O\n0.259071 0.259071 0.980919 O\n0.935516 0.935516 0.645381 O\n0.605219 0.605219 0.305992 O\n0.740929 0.740929 0.019081 O\n0.394781 0.394781 0.694008 O\n0.064484 0.064484 0.354619 O\n0.249593 0.750407 0.000000 O\n0.593520 0.077306 0.330643 O\n0.922694 0.406480 0.669357 O\n0.750407 0.249593 0.000000 O\n0.077306 0.593520 0.330643 O\n0.406480 0.922694 0.669357 O\n","nsites":30,"nelements":4,"elements":["Sr","Zr","Ti","O"],"chemical_system":"O-Sr-Ti-Zr","density":5.06101675984898,"density_atomic":0.0769893279303831,"volume":389.66439643592196,"volume_molar":7.822046148325214,"formula_full":"Sr6 Zr2 Ti4 O18","formula_reduced":"Sr3ZrTi2O9","formula_anonymous":"AB2C3D9","energy":-255.0041161,"energy_per_atom":-8.500137203333333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-242.6381161,"band_gap":1.9426,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0039921,"is_theoretical":true,"updated_at":"2021-11-28T01:38:49.988000Z","spacegroup":12},{"id":"mp-1223377","created_at":"2022-09-04T14:48:17.129635Z","structure_string":"La2 Co1 Sn4\n1.0\n-0.002800 0.000415 4.610454\n4.650817 -0.000783 -0.002680\n2.323931 8.564784 -0.000598\nLa Co Sn\n2 1 4\ndirect\n0.249921 0.898188 0.203661 La\n0.749922 0.102657 0.794560 La\n0.250141 0.696639 0.606991 Co\n0.249985 0.551214 0.897700 Sn\n0.749915 0.436513 0.126799 Sn\n0.249973 0.257938 0.484260 Sn\n0.750144 0.756852 0.486028 Sn\n","nsites":7,"nelements":3,"elements":["La","Co","Sn"],"chemical_system":"Co-La-Sn","density":7.337930660817902,"density_atomic":0.03811439209477086,"volume":183.65765830908717,"volume_molar":15.800175285561522,"formula_full":"La2 Co1 Sn4","formula_reduced":"La2CoSn4","formula_anonymous":"AB2C4","energy":-37.20691109,"energy_per_atom":-5.315273012857142,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-37.20691109,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0008496,"is_theoretical":true,"updated_at":"2021-11-28T01:38:47.911000Z","spacegroup":38},{"id":"mp-1203135","created_at":"2022-09-04T14:48:17.142880Z","structure_string":"Cu4 Te8 Pb4 O28\n1.0\n5.554474 0.000000 0.000000\n0.000000 7.271478 0.000000\n0.000000 0.000000 15.449796\nCu Te Pb O\n4 8 4 28\ndirect\n0.250000 0.737338 0.613770 Cu\n0.750000 0.262662 0.386230 Cu\n0.750000 0.737338 0.886230 Cu\n0.250000 0.262662 0.113770 Cu\n0.750000 0.994140 0.671964 Te\n0.250000 0.005860 0.328036 Te\n0.250000 0.994140 0.828036 Te\n0.750000 0.005860 0.171964 Te\n0.750000 0.486749 0.675220 Te\n0.250000 0.513251 0.324780 Te\n0.250000 0.486749 0.824780 Te\n0.750000 0.513251 0.175220 Te\n0.750000 0.785248 0.461780 Pb\n0.250000 0.214752 0.538220 Pb\n0.250000 0.785248 0.038220 Pb\n0.750000 0.214752 0.961780 Pb\n0.750000 0.232146 0.611669 O\n0.250000 0.767854 0.388331 O\n0.250000 0.232146 0.888331 O\n0.750000 0.767854 0.111669 O\n0.008602 0.543561 0.600050 O\n0.508602 0.456439 0.399950 O\n0.991398 0.543561 0.899950 O\n0.491398 0.456439 0.100050 O\n0.991398 0.456439 0.399950 O\n0.491398 0.543561 0.600050 O\n0.008602 0.456439 0.100050 O\n0.508602 0.543561 0.899950 O\n0.750000 0.760991 0.731514 O\n0.250000 0.239009 0.268486 O\n0.250000 0.760991 0.768486 O\n0.750000 0.239009 0.231514 O\n0.998769 0.922034 0.588641 O\n0.498769 0.077966 0.411359 O\n0.001231 0.922034 0.911359 O\n0.501231 0.077966 0.088641 O\n0.001231 0.077966 0.411359 O\n0.501231 0.922034 0.588641 O\n0.998769 0.077966 0.088641 O\n0.498769 0.922034 0.911359 O\n0.500000 0.105780 0.750000 O\n0.000000 0.894220 0.250000 O\n0.500000 0.894220 0.250000 O\n0.000000 0.105780 0.750000 O\n","nsites":44,"nelements":4,"elements":["Cu","Te","Pb","O"],"chemical_system":"Cu-O-Pb-Te","density":6.790500197644811,"density_atomic":0.07051220477898207,"volume":624.0054489561969,"volume_molar":8.540565110502756,"formula_full":"Cu4 Te8 Pb4 O28","formula_reduced":"CuTe2PbO7","formula_anonymous":"ABC2D7","energy":-257.19440427,"energy_per_atom":-5.845327369772727,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-237.95840427,"band_gap":0.1653000000000002,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.0002978,"is_theoretical":false,"updated_at":"2021-11-28T01:38:45.216000Z","spacegroup":57},{"id":"mp-1228051","created_at":"2022-09-04T14:48:18.410395Z","structure_string":"Ba4 Y1 Cu1 W2 O12\n1.0\n5.966436 0.000000 0.000000\n0.000000 5.966436 0.000000\n0.000000 0.000000 8.488706\nBa Y Cu W O\n4 1 1 2 12\ndirect\n0.500000 0.000000 0.733865 Ba\n0.000000 0.500000 0.266135 Ba\n0.500000 0.000000 0.266135 Ba\n0.000000 0.500000 0.733865 Ba\n0.500000 0.500000 0.000000 Y\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 W\n0.500000 0.500000 0.500000 W\n0.000000 0.000000 0.771877 O\n0.500000 0.500000 0.264867 O\n0.730819 0.730819 0.500000 O\n0.234339 0.234339 0.000000 O\n0.730819 0.269181 0.500000 O\n0.234339 0.765661 0.000000 O\n0.000000 0.000000 0.228123 O\n0.500000 0.500000 0.735133 O\n0.269181 0.269181 0.500000 O\n0.765661 0.765661 0.000000 O\n0.269181 0.730819 0.500000 O\n0.765661 0.234339 0.000000 O\n","nsites":20,"nelements":5,"elements":["Ba","Y","Cu","W","O"],"chemical_system":"Ba-Cu-O-W-Y","density":6.931730988296413,"density_atomic":0.06618484107954664,"volume":302.1839997464416,"volume_molar":9.09897290946438,"formula_full":"Ba4 Y1 Cu1 W2 O12","formula_reduced":"Ba4YCu(WO6)2","formula_anonymous":"ABC2D4E12","energy":-159.86484517,"energy_per_atom":-7.9932422585,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-142.74484517,"band_gap":0.3197000000000001,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0095061,"is_theoretical":true,"updated_at":"2021-11-28T01:38:45.606000Z","spacegroup":123},{"id":"mp-753235","created_at":"2022-09-04T14:48:19.084371Z","structure_string":"Li4 Mn6 Te2 O16\n1.0\n3.032633 -5.252674 0.000000\n3.032633 5.252674 0.000000\n0.000000 0.000000 9.894783\nLi Mn Te O\n4 6 2 16\ndirect\n0.333333 0.666667 0.912046 Li\n0.000000 0.000000 0.981634 Li\n0.000000 0.000000 0.481634 Li\n0.666667 0.333333 0.412046 Li\n0.170710 0.829290 0.211195 Mn\n0.170710 0.341420 0.211195 Mn\n0.658580 0.829290 0.211195 Mn\n0.341420 0.170710 0.711195 Mn\n0.829290 0.658580 0.711195 Mn\n0.829290 0.170710 0.711195 Mn\n0.333333 0.666667 0.482923 Te\n0.666667 0.333333 0.982923 Te\n0.173330 0.826670 0.589217 O\n0.038531 0.519266 0.357219 O\n0.333333 0.666667 0.114198 O\n0.000000 0.000000 0.290127 O\n0.000000 0.000000 0.790127 O\n0.173330 0.346660 0.589217 O\n0.480734 0.961469 0.357219 O\n0.480734 0.519266 0.357219 O\n0.346660 0.173330 0.089217 O\n0.653340 0.826670 0.589217 O\n0.519266 0.480734 0.857219 O\n0.519266 0.038531 0.857219 O\n0.666667 0.333333 0.614198 O\n0.826670 0.653340 0.089217 O\n0.961469 0.480734 0.857219 O\n0.826670 0.173330 0.089217 O\n","nsites":28,"nelements":4,"elements":["Li","Mn","Te","O"],"chemical_system":"Li-Mn-O-Te","density":4.575343273488591,"density_atomic":0.08882218596165417,"volume":315.2365560118956,"volume_molar":6.779996117861641,"formula_full":"Li4 Mn6 Te2 O16","formula_reduced":"Li2Mn3TeO8","formula_anonymous":"AB2C3D8","energy":-204.03582037,"energy_per_atom":-7.2869935846428575,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-183.03582037,"band_gap":0.1402999999999998,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":26.0008598,"is_theoretical":true,"updated_at":"2021-11-28T01:39:12.629000Z","spacegroup":186},{"id":"mp-1395926","created_at":"2022-09-04T14:48:19.159256Z","structure_string":"Ca2 Ni2 F8\n1.0\n-2.702205 2.702205 5.279442\n2.702205 -2.702205 5.279442\n2.702205 2.702205 -5.279442\nCa Ni F\n2 2 8\ndirect\n0.250000 0.250000 0.000000 Ca\n0.750000 0.750000 0.000000 Ca\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.429135 0.929135 0.117207 F\n0.180594 0.680594 0.123560 F\n0.570865 0.070865 0.882793 F\n0.070865 0.188072 0.500000 F\n0.811928 0.311928 0.882793 F\n0.311928 0.429135 0.500000 F\n0.929135 0.811928 0.500000 F\n0.688072 0.570865 0.500000 F\n","nsites":12,"nelements":3,"elements":["Ca","Ni","F"],"chemical_system":"Ca-F-Ni","density":3.763994545133731,"density_atomic":0.07782097096668139,"volume":154.200080658692,"volume_molar":7.73845492441664,"formula_full":"Ca2 Ni2 F8","formula_reduced":"CaNiF4","formula_anonymous":"ABC4","energy":-67.85222056,"energy_per_atom":-5.654351713333334,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-59.07422056,"band_gap":1.7546,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":5.63e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:39:00.886000Z","spacegroup":8},{"id":"mp-1199710","created_at":"2022-09-04T14:48:19.159964Z","structure_string":"B40 H48 C12 O8\n1.0\n7.366678 0.000000 0.000000\n0.000000 12.736835 0.000000\n-2.240418 0.000000 12.949379\nB H C O\n40 48 12 8\ndirect\n0.373053 0.456244 0.817382 B\n0.626947 0.956244 0.682618 B\n0.626947 0.543756 0.182618 B\n0.373053 0.043756 0.317382 B\n0.401096 0.320185 0.791412 B\n0.598904 0.820185 0.708588 B\n0.598904 0.679815 0.208588 B\n0.401096 0.179815 0.291412 B\n0.211047 0.278722 0.697495 B\n0.788953 0.778722 0.802505 B\n0.788953 0.721278 0.302505 B\n0.211047 0.221278 0.197495 B\n0.061754 0.388436 0.663794 B\n0.938246 0.888436 0.836206 B\n0.938246 0.611564 0.336206 B\n0.061754 0.111564 0.163794 B\n0.167838 0.470512 0.870007 B\n0.832162 0.970512 0.629993 B\n0.832162 0.529488 0.129993 B\n0.167838 0.029488 0.370007 B\n0.315400 0.360780 0.903650 B\n0.684600 0.860780 0.596350 B\n0.684600 0.639220 0.096350 B\n0.315400 0.139220 0.403650 B\n0.214832 0.251357 0.830170 B\n0.785168 0.751357 0.669830 B\n0.785168 0.748643 0.169830 B\n0.214832 0.248643 0.330170 B\n0.006738 0.293605 0.751054 B\n0.993262 0.793605 0.748946 B\n0.993262 0.706395 0.248946 B\n0.006738 0.206395 0.251054 B\n0.978344 0.429207 0.776427 B\n0.021656 0.929207 0.723573 B\n0.021656 0.570793 0.223573 B\n0.978344 0.070793 0.276427 B\n0.071043 0.343870 0.878883 B\n0.928957 0.843870 0.621117 B\n0.928957 0.656130 0.121117 B\n0.071043 0.156130 0.378883 B\n0.158404 0.564838 0.706786 H\n0.841596 0.064838 0.793214 H\n0.841596 0.435162 0.293214 H\n0.158404 0.935162 0.206786 H\n0.493201 0.519291 0.825404 H\n0.506799 0.019291 0.674596 H\n0.506799 0.480709 0.174596 H\n0.493201 0.980709 0.325404 H\n0.551948 0.289479 0.787691 H\n0.448052 0.789479 0.712309 H\n0.448052 0.710521 0.212309 H\n0.551948 0.210521 0.287691 H\n0.234421 0.220323 0.630647 H\n0.765579 0.720323 0.869353 H\n0.765579 0.779677 0.369353 H\n0.234421 0.279677 0.130647 H\n0.992320 0.410170 0.578157 H\n0.007680 0.910170 0.921843 H\n0.007680 0.589830 0.421843 H\n0.992320 0.089830 0.078157 H\n0.154007 0.546265 0.920811 H\n0.845993 0.046266 0.579189 H\n0.845993 0.453735 0.079189 H\n0.154007 0.953735 0.420811 H\n0.407495 0.352695 0.986973 H\n0.592505 0.852695 0.513027 H\n0.592505 0.647305 0.013027 H\n0.407495 0.147305 0.486973 H\n0.234240 0.163562 0.861657 H\n0.765760 0.663562 0.638343 H\n0.765760 0.836438 0.138343 H\n0.234240 0.336438 0.361657 H\n0.876725 0.238275 0.725005 H\n0.123275 0.738275 0.774995 H\n0.123275 0.761725 0.274995 H\n0.876725 0.261725 0.225005 H\n0.838152 0.477338 0.764945 H\n0.161848 0.977338 0.735055 H\n0.161848 0.522662 0.235055 H\n0.838152 0.022662 0.264945 H\n0.985604 0.323672 0.945564 H\n0.014396 0.823672 0.554436 H\n0.014396 0.676328 0.054436 H\n0.985604 0.176328 0.445564 H\n0.558546 0.409769 0.519323 H\n0.441454 0.909769 0.980677 H\n0.441454 0.590231 0.480677 H\n0.558546 0.090231 0.019323 H\n0.298087 0.403123 0.696454 C\n0.701913 0.903123 0.803546 C\n0.701913 0.596877 0.303546 C\n0.298087 0.096877 0.196454 C\n0.165159 0.487356 0.742088 C\n0.834841 0.987356 0.757912 C\n0.834841 0.512644 0.257912 C\n0.165159 0.012644 0.242088 C\n0.391190 0.445064 0.610129 C\n0.608810 0.945064 0.889871 C\n0.608810 0.554936 0.389871 C\n0.391190 0.054936 0.110129 C\n0.504425 0.377619 0.578714 O\n0.495575 0.877619 0.921286 O\n0.495575 0.622381 0.421286 O\n0.504425 0.122381 0.078714 O\n0.357079 0.534666 0.575507 O\n0.642921 0.034666 0.924493 O\n0.642921 0.465334 0.424493 O\n0.357079 0.965334 0.075507 O\n","nsites":108,"nelements":4,"elements":["B","H","C","O"],"chemical_system":"B-C-H-O","density":1.0290347427379642,"density_atomic":0.08888768667409146,"volume":1215.0164329957672,"volume_molar":6.774999986308907,"formula_full":"B40 H48 C12 O8","formula_reduced":"B10H12C3O2","formula_anonymous":"A2B3C10D12","energy":-613.93549031,"energy_per_atom":-5.684587873240741,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-608.43949031,"band_gap":4.7316,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.1938818,"is_theoretical":false,"updated_at":"2021-11-28T01:38:50.114000Z","spacegroup":14},{"id":"mp-1215892","created_at":"2022-09-04T14:48:19.210199Z","structure_string":"Y1 Sb1 Pd1\n1.0\n0.000000 3.451123 3.451123\n3.451123 0.000000 3.451123\n3.451123 3.451123 0.000000\nY Sb Pd\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Y\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 Pd\n","nsites":3,"nelements":3,"elements":["Y","Sb","Pd"],"chemical_system":"Pd-Sb-Y","density":6.404933862885508,"density_atomic":0.036493031739621797,"volume":82.2074751532028,"volume_molar":16.502166229892993,"formula_full":"Y1 Sb1 Pd1","formula_reduced":"YSbPd","formula_anonymous":"ABC","energy":-17.0802185,"energy_per_atom":-5.693406166666667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-17.0802185,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0001566,"is_theoretical":true,"updated_at":"2021-11-28T01:38:50.921000Z","spacegroup":216},{"id":"mp-676424","created_at":"2022-09-04T14:48:19.288857Z","structure_string":"Sm2 Gd4 S8\n1.0\n-4.227476 4.227476 4.212745\n4.227476 -4.227476 4.212745\n4.227476 4.227476 -4.212745\nSm Gd S\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Sm\n0.250000 0.750000 0.500000 Sm\n0.125000 0.501239 0.876239 Gd\n0.498761 0.375000 0.623761 Gd\n0.625000 0.248761 0.123761 Gd\n0.751239 0.875000 0.376239 Gd\n0.873804 0.624747 0.102170 S\n0.874747 0.623804 0.602170 S\n0.021635 0.272577 0.397830 S\n0.228365 0.126196 0.750943 S\n0.522577 0.771635 0.897830 S\n0.376196 0.978365 0.250943 S\n0.375253 0.477423 0.249057 S\n0.727423 0.125253 0.749057 S\n","nsites":14,"nelements":3,"elements":["Sm","Gd","S"],"chemical_system":"Gd-S-Sm","density":6.54085011395613,"density_atomic":0.0464879688139714,"volume":301.1531877424696,"volume_molar":12.954192049341845,"formula_full":"Sm2 Gd4 S8","formula_reduced":"Sm(GdS2)2","formula_anonymous":"AB2C4","energy":-131.49514333,"energy_per_atom":-9.392510237857142,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-127.47114333,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":26.4748079,"is_theoretical":true,"updated_at":"2021-11-28T01:39:11.494000Z","spacegroup":122},{"id":"mp-1208654","created_at":"2022-09-04T14:48:17.142667Z","structure_string":"Tb2 Zr2 O28\n1.0\n-5.404973 -5.404973 0.000000\n-5.404973 0.000000 -5.404973\n0.000000 -5.404973 -5.404973\nTb Zr O\n2 2 28\ndirect\n0.000000 0.000000 0.000000 Tb\n0.750000 0.750000 0.750000 Tb\n0.500000 0.500000 0.500000 Zr\n0.250000 0.250000 0.250000 Zr\n0.875000 0.875000 0.875000 O\n0.375000 0.875000 0.875000 O\n0.875000 0.375000 0.875000 O\n0.875000 0.875000 0.375000 O\n0.506513 0.506513 0.181467 O\n0.805508 0.181467 0.506513 O\n0.181467 0.805508 0.506513 O\n0.506513 0.181467 0.506513 O\n0.944492 0.243487 0.568533 O\n0.243487 0.243487 0.568533 O\n0.506513 0.506513 0.805508 O\n0.181467 0.506513 0.805508 O\n0.243487 0.568533 0.243487 O\n0.944492 0.568533 0.243487 O\n0.805508 0.506513 0.181467 O\n0.243487 0.944492 0.243487 O\n0.568533 0.944492 0.243487 O\n0.506513 0.805508 0.506513 O\n0.568533 0.243487 0.944492 O\n0.243487 0.243487 0.944492 O\n0.181467 0.506513 0.506513 O\n0.506513 0.181467 0.805508 O\n0.805508 0.506513 0.506513 O\n0.506513 0.805508 0.181467 O\n0.243487 0.568533 0.944492 O\n0.568533 0.243487 0.243487 O\n0.243487 0.944492 0.568533 O\n0.944492 0.243487 0.243487 O\n","nsites":32,"nelements":3,"elements":["Tb","Zr","O"],"chemical_system":"O-Tb-Zr","density":4.986272126927088,"density_atomic":0.1013303158105928,"volume":315.7988776015914,"volume_molar":5.943079039896234,"formula_full":"Tb2 Zr2 O28","formula_reduced":"TbZrO14","formula_anonymous":"ABC14","energy":-185.9492386,"energy_per_atom":-5.81091370625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-166.7132386,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0034567,"is_theoretical":true,"updated_at":"2021-11-28T01:39:00.866000Z","spacegroup":227},{"id":"mp-744816","created_at":"2022-09-04T14:48:17.144422Z","structure_string":"Rb2 Mg2 V10 H32 O44\n1.0\n-10.523995 0.000000 0.000000\n-0.941991 -10.841789 0.000000\n3.141725 4.607440 10.076360\nRb Mg V H O\n2 2 10 32 44\ndirect\n0.716201 0.328884 0.612530 Rb\n0.283799 0.671116 0.387470 Rb\n0.380165 0.254078 0.662656 Mg\n0.619835 0.745922 0.337344 Mg\n0.717843 0.991854 0.984487 V\n0.282157 0.008146 0.015513 V\n0.044317 0.082288 0.389320 V\n0.955683 0.917712 0.610680 V\n0.243713 0.789979 0.109454 V\n0.756287 0.210021 0.890546 V\n0.136385 0.275133 0.248039 V\n0.863615 0.724867 0.751961 V\n0.859399 0.255485 0.305078 V\n0.140601 0.744515 0.694922 V\n0.386604 0.059428 0.436020 H\n0.613396 0.940572 0.563980 H\n0.709048 0.686246 0.130291 H\n0.290952 0.313754 0.869709 H\n0.028686 0.312771 0.640064 H\n0.971314 0.687229 0.359936 H\n0.028085 0.528719 0.699061 H\n0.971915 0.471281 0.300939 H\n0.065774 0.401125 0.795841 H\n0.934226 0.598875 0.204159 H\n0.238823 0.520918 0.968080 H\n0.761177 0.479082 0.031920 H\n0.238776 0.432654 0.472542 H\n0.761224 0.567346 0.527458 H\n0.371582 0.186739 0.871274 H\n0.628418 0.813261 0.128726 H\n0.947649 0.109374 0.029213 H\n0.052351 0.890626 0.970787 H\n0.515304 0.520541 0.193792 H\n0.484696 0.479459 0.806208 H\n0.160756 0.431844 0.009159 H\n0.839244 0.568156 0.990841 H\n0.969452 0.323088 0.990167 H\n0.030548 0.676912 0.009833 H\n0.549714 0.957613 0.083034 H\n0.450286 0.042387 0.916966 H\n0.430634 0.189270 0.431060 H\n0.569366 0.810730 0.568940 H\n0.093392 0.352060 0.142966 H\n0.906608 0.647940 0.857034 H\n0.578092 0.461227 0.333517 H\n0.421908 0.538773 0.666483 H\n0.968274 0.936208 0.330367 O\n0.031726 0.063792 0.669633 O\n0.760075 0.134923 0.153426 O\n0.239925 0.865077 0.846574 O\n0.386674 0.943478 0.112236 O\n0.613326 0.056522 0.887764 O\n0.778602 0.838710 0.880359 O\n0.221398 0.161290 0.119641 O\n0.041301 0.133123 0.256917 O\n0.958699 0.866877 0.743083 O\n0.212221 0.053769 0.474391 O\n0.787779 0.946231 0.525609 O\n0.382736 0.093957 0.961689 O\n0.617264 0.906043 0.038311 O\n0.912923 0.209136 0.443728 O\n0.087077 0.790864 0.556272 O\n0.091388 0.709422 0.099439 O\n0.908612 0.290578 0.900561 O\n0.326875 0.838922 0.268924 O\n0.673125 0.161078 0.731076 O\n0.687060 0.342916 0.989425 O\n0.312940 0.657084 0.010575 O\n0.983249 0.375166 0.300440 O\n0.016751 0.624834 0.699560 O\n0.265994 0.365526 0.392975 O\n0.734006 0.634474 0.607025 O\n0.755837 0.404213 0.366433 O\n0.244163 0.595787 0.633567 O\n0.990736 0.602178 0.290443 O\n0.009264 0.397822 0.709557 O\n0.619631 0.383157 0.363056 O\n0.380369 0.616843 0.636944 O\n0.189949 0.430247 0.935046 O\n0.810051 0.569753 0.064954 O\n0.814879 0.801786 0.446290 O\n0.185121 0.198214 0.553710 O\n0.355249 0.249272 0.826194 O\n0.644751 0.750728 0.173806 O\n0.135646 0.914624 0.039621 O\n0.864354 0.085376 0.960379 O\n0.555007 0.858894 0.511154 O\n0.444993 0.141106 0.488846 O\n0.463883 0.426702 0.710244 O\n0.536117 0.573298 0.289756 O\n","nsites":90,"nelements":5,"elements":["Rb","Mg","V","H","O"],"chemical_system":"H-Mg-O-Rb-V","density":2.1162027497087044,"density_atomic":0.07828115957809909,"volume":1149.7019268117679,"volume_molar":7.692963150337427,"formula_full":"Rb2 Mg2 V10 H32 O44","formula_reduced":"RbMgV5(H8O11)2","formula_anonymous":"ABC5D16E22","energy":-563.70580215,"energy_per_atom":-6.263397801666666,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-516.47780215,"band_gap":1.3558,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":3.999953,"is_theoretical":true,"updated_at":"2021-11-28T01:38:50.918000Z","spacegroup":2}]}