{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=band_gap&page=24","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=band_gap&page=22","results":[{"id":"mp-23","created_at":"2022-09-04T14:39:05.691463Z","structure_string":"Ni1\n1.0\n0.000000 1.752899 1.752899\n1.752899 0.000000 1.752899\n1.752899 1.752899 0.000000\nNi\n1\ndirect\n0.000000 0.000000 0.000000 Ni\n","nsites":1,"nelements":1,"elements":["Ni"],"chemical_system":"Ni","density":9.047689544033622,"density_atomic":0.09283234572503903,"volume":10.772107417838058,"volume_molar":6.487114715206092,"formula_full":"Ni1","formula_reduced":"Ni","formula_anonymous":"A","energy":-5.78013668,"energy_per_atom":-5.78013668,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-5.78013668,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.6058573,"is_theoretical":false,"updated_at":"2021-11-28T01:34:29.412000Z","spacegroup":225},{"id":"mp-22759","created_at":"2022-09-04T14:39:06.286760Z","structure_string":"Co4 B4 W4\n1.0\n3.259722 0.000000 0.000000\n0.000000 5.745631 0.000000\n0.000000 0.000000 6.634388\nCo B W\n4 4 4\ndirect\n0.250000 0.142818 0.442063 Co\n0.250000 0.642818 0.057937 Co\n0.750000 0.857182 0.557937 Co\n0.750000 0.357182 0.942063 Co\n0.250000 0.269541 0.126047 B\n0.250000 0.769541 0.373953 B\n0.750000 0.730459 0.873953 B\n0.750000 0.230459 0.626047 B\n0.250000 0.027729 0.825203 W\n0.250000 0.527729 0.674797 W\n0.750000 0.972271 0.174797 W\n0.750000 0.472271 0.325203 W\n","nsites":12,"nelements":3,"elements":["Co","B","W"],"chemical_system":"B-Co-W","density":13.555392881469277,"density_atomic":0.09657441468407024,"volume":124.25651285856954,"volume_molar":6.235751756508797,"formula_full":"Co4 B4 W4","formula_reduced":"CoBW","formula_anonymous":"ABC","energy":-112.17840453,"energy_per_atom":-9.3482003775,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-112.17840453,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":4.27e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:34:31.478000Z","spacegroup":62},{"id":"mp-1206840","created_at":"2022-09-04T14:39:06.184720Z","structure_string":"Sr2 Rh2 O6\n1.0\n-2.791177 2.791177 4.061045\n2.791177 -2.791177 4.061045\n2.791177 2.791177 -4.061045\nSr Rh O\n2 2 6\ndirect\n0.750000 0.250000 0.500000 Sr\n0.250000 0.750000 0.500000 Sr\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500000 0.000000 Rh\n0.687982 0.187982 0.875965 O\n0.312018 0.812018 0.124035 O\n0.187982 0.312018 0.500000 O\n0.812018 0.687982 0.500000 O\n0.250000 0.250000 0.000000 O\n0.750000 0.750000 0.000000 O\n","nsites":10,"nelements":3,"elements":["Sr","Rh","O"],"chemical_system":"O-Rh-Sr","density":6.259477489298199,"density_atomic":0.07901825801300225,"volume":126.55303029275241,"volume_molar":7.6212016202749915,"formula_full":"Sr2 Rh2 O6","formula_reduced":"SrRhO3","formula_anonymous":"ABC3","energy":-67.71267952,"energy_per_atom":-6.771267952,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-63.59067952,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.00204,"is_theoretical":true,"updated_at":"2021-11-28T01:34:42.908000Z","spacegroup":140},{"id":"mp-1215252","created_at":"2022-09-04T14:39:05.700302Z","structure_string":"Zr1 Al1 W4\n1.0\n0.000000 3.780628 3.780628\n3.780628 0.000000 3.780628\n3.780628 3.780628 0.000000\nZr Al W\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Zr\n0.250000 0.250000 0.250000 Al\n0.624499 0.624499 0.126504 W\n0.624499 0.126504 0.624499 W\n0.126504 0.624499 0.624499 W\n0.624499 0.624499 0.624499 W\n","nsites":6,"nelements":3,"elements":["Zr","Al","W"],"chemical_system":"Al-W-Zr","density":13.114874382898966,"density_atomic":0.05551743788089434,"volume":108.07415163632449,"volume_molar":10.847295894525509,"formula_full":"Zr1 Al1 W4","formula_reduced":"ZrAlW4","formula_anonymous":"ABC4","energy":-63.44883745,"energy_per_atom":-10.574806241666666,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-63.44883745,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.000295,"is_theoretical":true,"updated_at":"2021-11-28T01:34:23.974000Z","spacegroup":216},{"id":"mp-15120","created_at":"2022-09-04T14:39:06.260866Z","structure_string":"Rb2 Fe4 Se6\n1.0\n4.842460 -6.070477 0.000000\n4.842460 6.070477 0.000000\n0.000000 0.000000 5.453814\nRb Fe Se\n2 4 6\ndirect\n0.665681 0.334319 0.250000 Rb\n0.334319 0.665681 0.750000 Rb\n0.869135 0.869135 0.000000 Fe\n0.130865 0.130865 0.500000 Fe\n0.130865 0.130865 0.000000 Fe\n0.869135 0.869135 0.500000 Fe\n0.843589 0.618860 0.750000 Se\n0.156411 0.381140 0.250000 Se\n0.870408 0.129592 0.750000 Se\n0.129592 0.870408 0.250000 Se\n0.381140 0.156411 0.750000 Se\n0.618860 0.843589 0.250000 Se\n","nsites":12,"nelements":3,"elements":["Rb","Fe","Se"],"chemical_system":"Fe-Rb-Se","density":4.495597991849958,"density_atomic":0.03742502231370125,"volume":320.64109139106154,"volume_molar":16.09121488164164,"formula_full":"Rb2 Fe4 Se6","formula_reduced":"RbFe2Se3","formula_anonymous":"AB2C3","energy":-65.72341589999999,"energy_per_atom":-5.476951324999999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-62.8914159,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":11.1149745,"is_theoretical":false,"updated_at":"2021-11-28T01:34:33.151000Z","spacegroup":63},{"id":"mp-1227640","created_at":"2022-09-04T14:39:06.205817Z","structure_string":"Ce4 Al1 Co25\n1.0\n2.405001 -20.876412 0.000000\n2.405001 20.876412 0.000000\n0.000000 0.000000 4.029266\nCe Al Co\n4 1 25\ndirect\n0.401679 0.598321 0.000000 Ce\n0.800231 0.199769 0.000000 Ce\n0.199769 0.800231 0.000000 Ce\n0.598321 0.401679 0.000000 Ce\n0.000000 0.000000 0.000000 Al\n0.939365 0.060635 0.000000 Co\n0.333570 0.666431 0.000000 Co\n0.733387 0.266613 0.000000 Co\n0.132791 0.867209 0.000000 Co\n0.529979 0.470021 0.000000 Co\n0.470021 0.529979 0.000000 Co\n0.867209 0.132791 0.000000 Co\n0.266613 0.733387 0.000000 Co\n0.666430 0.333569 0.000000 Co\n0.060635 0.939365 0.000000 Co\n0.901139 0.098861 0.500000 Co\n0.300124 0.699876 0.500000 Co\n0.699876 0.300124 0.500000 Co\n0.098861 0.901139 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.710793 0.805418 0.500000 Co\n0.100283 0.399273 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.899717 0.600727 0.500000 Co\n0.289207 0.194582 0.500000 Co\n0.194582 0.289207 0.500000 Co\n0.600727 0.899717 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.399273 0.100283 0.500000 Co\n0.805418 0.710793 0.500000 Co\n","nsites":30,"nelements":3,"elements":["Ce","Al","Co"],"chemical_system":"Al-Ce-Co","density":8.4577083764261,"density_atomic":0.07414710506249787,"volume":404.60109635721165,"volume_molar":8.12188251304484,"formula_full":"Ce4 Al1 Co25","formula_reduced":"Ce4AlCo25","formula_anonymous":"AB4C25","energy":-204.81815288,"energy_per_atom":-6.827271762666667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-204.81815288,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.09098,"is_theoretical":true,"updated_at":"2021-11-28T01:34:29.395000Z","spacegroup":65},{"id":"mp-772989","created_at":"2022-09-04T14:39:06.226724Z","structure_string":"Li4 Ti2 Mn3 Sn3 O16\n1.0\n3.080236 5.346881 0.000000\n-3.080236 5.346881 0.000000\n0.000000 0.167272 9.736095\nLi Ti Mn Sn O\n4 2 3 3 16\ndirect\n0.676007 0.676007 0.896863 Li\n0.987032 0.987032 0.988488 Li\n0.992270 0.992270 0.499858 Li\n0.332482 0.332482 0.398124 Li\n0.672139 0.672139 0.499181 Ti\n0.349890 0.349890 0.982195 Ti\n0.825762 0.825762 0.219412 Mn\n0.661851 0.173889 0.711975 Mn\n0.173889 0.661851 0.711975 Mn\n0.829355 0.333941 0.211412 Sn\n0.333941 0.829355 0.211412 Sn\n0.172700 0.172700 0.715716 Sn\n0.839307 0.337057 0.591008 O\n0.514196 0.514196 0.342440 O\n0.658897 0.658897 0.095353 O\n0.001719 0.001719 0.316836 O\n0.996261 0.996261 0.801718 O\n0.337057 0.839307 0.591008 O\n0.951624 0.527952 0.339498 O\n0.527952 0.951624 0.339498 O\n0.157483 0.157483 0.091922 O\n0.820738 0.820738 0.583678 O\n0.479024 0.045985 0.848300 O\n0.045985 0.479024 0.848300 O\n0.339164 0.339164 0.604651 O\n0.666464 0.150588 0.099848 O\n0.483569 0.483569 0.866138 O\n0.150588 0.666464 0.099848 O\n","nsites":28,"nelements":5,"elements":["Li","Ti","Mn","Sn","O"],"chemical_system":"Li-Mn-O-Sn-Ti","density":4.66230806954869,"density_atomic":0.08730894127323484,"volume":320.7002580912477,"volume_molar":6.897507485692223,"formula_full":"Li4 Ti2 Mn3 Sn3 O16","formula_reduced":"Li4Ti2Mn3Sn3O16","formula_anonymous":"A2B3C3D4E16","energy":-209.23338537,"energy_per_atom":-7.472620906071429,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-193.23738537,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":13.0015349,"is_theoretical":true,"updated_at":"2021-11-28T01:34:45.099000Z","spacegroup":8},{"id":"mp-1217458","created_at":"2022-09-04T14:39:06.231132Z","structure_string":"Tb1 U1 Te6\n1.0\n2.193500 -12.718985 0.000000\n2.193500 12.718985 0.000000\n0.000000 0.000000 4.388837\nTb U Te\n1 1 6\ndirect\n0.167791 0.832209 0.500000 Tb\n0.834063 0.165937 0.000000 U\n0.425135 0.574865 0.000000 Te\n0.572097 0.427903 0.500000 Te\n0.707292 0.292708 0.000000 Te\n0.296750 0.703250 0.500000 Te\n0.071633 0.928367 0.000000 Te\n0.925240 0.074760 0.500000 Te\n","nsites":8,"nelements":3,"elements":["Tb","U","Te"],"chemical_system":"Tb-Te-U","density":7.8830229009386015,"density_atomic":0.032667841957010314,"volume":244.88914849434218,"volume_molar":18.434461535368385,"formula_full":"Tb1 U1 Te6","formula_reduced":"TbUTe6","formula_anonymous":"ABC6","energy":-43.16050142,"energy_per_atom":-5.3950626775,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-40.62850142,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.5317608,"is_theoretical":true,"updated_at":"2021-11-28T01:34:24.774000Z","spacegroup":38},{"id":"mp-22162","created_at":"2022-09-04T14:39:06.233168Z","structure_string":"Yb4 Ni4 Sn4\n1.0\n4.451372 0.000000 0.000000\n0.000000 7.162295 0.000000\n0.000000 0.000000 7.631562\nYb Ni Sn\n4 4 4\ndirect\n0.250000 0.975462 0.815764 Yb\n0.750000 0.024538 0.184236 Yb\n0.250000 0.475462 0.684236 Yb\n0.750000 0.524538 0.315764 Yb\n0.750000 0.293805 0.895718 Ni\n0.250000 0.206195 0.395718 Ni\n0.750000 0.793805 0.604282 Ni\n0.250000 0.706195 0.104282 Ni\n0.250000 0.832234 0.423970 Sn\n0.750000 0.667766 0.923970 Sn\n0.250000 0.332234 0.076030 Sn\n0.750000 0.167766 0.576030 Sn\n","nsites":12,"nelements":3,"elements":["Yb","Ni","Sn"],"chemical_system":"Ni-Sn-Yb","density":9.56681647478549,"density_atomic":0.04931984633423396,"volume":243.30976051055828,"volume_molar":12.210380217303928,"formula_full":"Yb4 Ni4 Sn4","formula_reduced":"YbNiSn","formula_anonymous":"ABC","energy":-52.28455256,"energy_per_atom":-4.3570460466666665,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-52.28455256,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":4.84e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:34:43.936000Z","spacegroup":62},{"id":"mp-1187533","created_at":"2022-09-04T14:39:06.239863Z","structure_string":"Tl1 Ge1 O3\n1.0\n3.862735 0.000000 0.000000\n0.000000 3.862735 0.000000\n0.000000 0.000000 3.862735\nTl Ge O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Ge\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n","nsites":5,"nelements":3,"elements":["Tl","Ge","O"],"chemical_system":"Ge-O-Tl","density":9.364324257859888,"density_atomic":0.0867531514416786,"volume":57.634793859463905,"volume_molar":6.941696825905506,"formula_full":"Tl1 Ge1 O3","formula_reduced":"TlGeO3","formula_anonymous":"ABC3","energy":-28.66981484,"energy_per_atom":-5.733962968,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-26.60881484,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0013357,"is_theoretical":true,"updated_at":"2021-11-28T01:34:30.201000Z","spacegroup":221},{"id":"mp-998969","created_at":"2022-09-04T14:39:06.246651Z","structure_string":"Ti2 H2\n1.0\n1.438791 -2.492058 0.000000\n1.438791 2.492058 0.000000\n0.000000 0.000000 5.263294\nTi H\n2 2\ndirect\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.333333 0.666667 0.250000 H\n0.666667 0.333333 0.750000 H\n","nsites":4,"nelements":2,"elements":["Ti","H"],"chemical_system":"H-Ti","density":4.300528662991119,"density_atomic":0.10597819234109361,"volume":37.74361414965349,"volume_molar":5.682433930008526,"formula_full":"Ti2 H2","formula_reduced":"TiH","formula_anonymous":"AB","energy":-23.47420761,"energy_per_atom":-5.8685519025,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-23.11620761,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0010692,"is_theoretical":true,"updated_at":"2021-11-28T01:34:29.223000Z","spacegroup":194},{"id":"mp-1209921","created_at":"2022-09-04T14:39:06.925702Z","structure_string":"Nd4 Si10 Ni6\n1.0\n-2.886345 4.839570 5.729337\n2.886345 -4.839570 5.729337\n2.886345 4.839570 -5.729337\nNd Si Ni\n4 10 6\ndirect\n0.632641 0.868491 0.764150 Nd\n0.367359 0.131509 0.235850 Nd\n0.104341 0.368491 0.735850 Nd\n0.895659 0.631509 0.264150 Nd\n0.268665 0.018665 0.750000 Si\n0.731335 0.981335 0.250000 Si\n0.731335 0.481335 0.750000 Si\n0.268665 0.518665 0.250000 Si\n0.456195 0.607364 0.848831 Si\n0.543805 0.392636 0.151169 Si\n0.758533 0.107364 0.651169 Si\n0.241467 0.892636 0.348831 Si\n0.000000 0.750000 0.750000 Si\n0.000000 0.250000 0.250000 Si\n0.244212 0.634880 0.609332 Ni\n0.755788 0.365120 0.390668 Ni\n0.025548 0.134880 0.890668 Ni\n0.974452 0.865120 0.109332 Ni\n0.500000 0.750000 0.250000 Ni\n0.500000 0.250000 0.750000 Ni\n","nsites":20,"nelements":3,"elements":["Nd","Si","Ni"],"chemical_system":"Nd-Ni-Si","density":6.276378612416647,"density_atomic":0.062475626492212125,"volume":320.1248410449008,"volume_molar":9.639184267725089,"formula_full":"Nd4 Si10 Ni6","formula_reduced":"Nd2Si5Ni3","formula_anonymous":"A2B3C5","energy":-122.68800797,"energy_per_atom":-6.1344003985,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-123.39800796999998,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0013167,"is_theoretical":true,"updated_at":"2021-11-28T01:34:25.265000Z","spacegroup":72}]}