{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=spacegroup&page=12152","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=spacegroup&page=12150","results":[{"id":"mp-1147645","created_at":"2022-09-04T14:43:06.646974Z","structure_string":"Ba4 Cu3 Se1 O6\n1.0\n-3.969027 3.969027 3.969027\n3.969027 -3.969027 3.969027\n3.969027 3.969027 -3.969027\nBa Cu Se O\n4 3 1 6\ndirect\n0.000000 0.500000 0.000000 Ba\n0.500000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Se\n0.250000 0.750000 0.500000 O\n0.750000 0.250000 0.500000 O\n0.500000 0.250000 0.750000 O\n0.500000 0.750000 0.250000 O\n0.250000 0.500000 0.750000 O\n0.750000 0.500000 0.250000 O\n","nsites":14,"nelements":4,"elements":["Ba","Cu","Se","O"],"chemical_system":"Ba-Cu-O-Se","density":6.0745164592337115,"density_atomic":0.05597780752429728,"volume":250.0991128300849,"volume_molar":10.75808615295638,"formula_full":"Ba4 Cu3 Se1 O6","formula_reduced":"Ba4Cu3SeO6","formula_anonymous":"AB3C4D6","energy":-81.43175135999999,"energy_per_atom":-5.816553668571428,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-76.83775136,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0013389,"is_theoretical":true,"updated_at":"2021-11-28T01:35:56.917000Z","spacegroup":229},{"id":"mp-568610","created_at":"2022-09-04T14:43:08.370312Z","structure_string":"Bi1\n1.0\n-1.993848 1.993848 1.993848\n1.993848 -1.993848 1.993848\n1.993848 1.993848 -1.993848\nBi\n1\ndirect\n0.000000 0.000000 0.000000 Bi\n","nsites":1,"nelements":1,"elements":["Bi"],"chemical_system":"Bi","density":10.945069438495326,"density_atomic":0.03154015822027858,"volume":31.70561139915447,"volume_molar":19.093565472756875,"formula_full":"Bi1","formula_reduced":"Bi","formula_anonymous":"A","energy":-3.75067891,"energy_per_atom":-3.75067891,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-3.75067891,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":9.64e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:36:16.241000Z","spacegroup":229},{"id":"mp-1191061","created_at":"2022-09-04T14:43:08.579249Z","structure_string":"Th6 Br15\n1.0\n-5.771361 5.771361 5.771361\n5.771361 -5.771361 5.771361\n5.771361 5.771361 -5.771361\nTh Br\n6 15\ndirect\n0.764348 0.764348 0.000000 Th\n0.235652 0.000000 0.235652 Th\n0.000000 0.235652 0.235652 Th\n0.235652 0.235652 0.000000 Th\n0.764348 0.000000 0.764348 Th\n0.000000 0.764348 0.764348 Th\n0.746953 0.000000 0.253047 Br\n0.000000 0.746953 0.253047 Br\n0.253047 0.253047 0.506094 Br\n0.253047 0.506094 0.253047 Br\n0.000000 0.253047 0.746953 Br\n0.746953 0.253047 0.000000 Br\n0.253047 0.000000 0.746953 Br\n0.506094 0.253047 0.253047 Br\n0.253047 0.746953 0.000000 Br\n0.746953 0.493906 0.746953 Br\n0.493906 0.746953 0.746953 Br\n0.746953 0.746953 0.493906 Br\n0.500000 0.500000 0.000000 Br\n0.500000 0.000000 0.500000 Br\n0.000000 0.500000 0.500000 Br\n","nsites":21,"nelements":2,"elements":["Th","Br"],"chemical_system":"Br-Th","density":5.594822621139591,"density_atomic":0.0273101812388467,"volume":768.94399990759,"volume_molar":22.050900019052065,"formula_full":"Th6 Br15","formula_reduced":"Th2Br5","formula_anonymous":"A2B5","energy":-108.24043547,"energy_per_atom":-5.15430645095238,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-100.23043547,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":5.0017062,"is_theoretical":false,"updated_at":"2021-11-28T01:36:06.737000Z","spacegroup":229},{"id":"mp-10751","created_at":"2022-09-04T14:43:10.127771Z","structure_string":"Dy1\n1.0\n-2.000643 2.000643 2.000643\n2.000643 -2.000643 2.000643\n2.000643 2.000643 -2.000643\nDy\n1\ndirect\n0.000000 0.000000 0.000000 Dy\n","nsites":1,"nelements":1,"elements":["Dy"],"chemical_system":"Dy","density":8.424297100481851,"density_atomic":0.031219878745042194,"volume":32.0308739238394,"volume_molar":19.289443143517442,"formula_full":"Dy1","formula_reduced":"Dy","formula_anonymous":"A","energy":-4.45980124,"energy_per_atom":-4.45980124,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-4.45980124,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.1565828,"is_theoretical":false,"updated_at":"2021-11-28T01:36:06.859000Z","spacegroup":229},{"id":"mp-1197596","created_at":"2022-09-04T14:43:11.068811Z","structure_string":"Ce33 Fe13 B18 C34\n1.0\n-7.083885 7.083885 7.083885\n7.083885 -7.083885 7.083885\n7.083885 7.083885 -7.083885\nCe Fe B C\n33 13 18 34\ndirect\n0.000000 0.178524 0.434159 Ce\n0.821476 0.821476 0.255635 Ce\n0.178524 0.000000 0.434159 Ce\n0.000000 0.434159 0.178524 Ce\n0.178524 0.434159 0.000000 Ce\n0.821476 0.255635 0.821476 Ce\n0.255635 0.821476 0.821476 Ce\n0.434159 0.178524 0.000000 Ce\n0.434159 0.000000 0.178524 Ce\n0.744365 0.565841 0.565841 Ce\n0.565841 0.565841 0.744365 Ce\n0.565841 0.744365 0.565841 Ce\n0.000000 0.821476 0.565841 Ce\n0.178524 0.178524 0.744365 Ce\n0.821476 0.000000 0.565841 Ce\n0.000000 0.565841 0.821476 Ce\n0.821476 0.565841 0.000000 Ce\n0.178524 0.744365 0.178524 Ce\n0.744365 0.178524 0.178524 Ce\n0.565841 0.821476 0.000000 Ce\n0.565841 0.000000 0.821476 Ce\n0.255635 0.434159 0.434159 Ce\n0.434159 0.434159 0.255635 Ce\n0.434159 0.255635 0.434159 Ce\n0.750000 0.250000 0.500000 Ce\n0.750000 0.500000 0.250000 Ce\n0.500000 0.250000 0.750000 Ce\n0.250000 0.500000 0.750000 Ce\n0.250000 0.750000 0.500000 Ce\n0.500000 0.750000 0.250000 Ce\n0.500000 0.500000 0.000000 Ce\n0.500000 0.000000 0.500000 Ce\n0.000000 0.500000 0.500000 Ce\n0.872728 0.000000 0.127272 Fe\n0.000000 0.872728 0.127272 Fe\n0.127272 0.127272 0.254543 Fe\n0.127272 0.254543 0.127272 Fe\n0.000000 0.127272 0.872728 Fe\n0.872728 0.127272 0.000000 Fe\n0.127272 0.000000 0.872728 Fe\n0.254543 0.127272 0.127272 Fe\n0.127272 0.872728 0.000000 Fe\n0.872728 0.745457 0.872728 Fe\n0.745457 0.872728 0.872728 Fe\n0.872728 0.872728 0.745457 Fe\n0.000000 0.000000 0.000000 Fe\n0.297247 0.297247 0.594495 B\n0.702753 0.000000 0.297247 B\n0.000000 0.702753 0.297247 B\n0.702753 0.297247 0.000000 B\n0.297247 0.594495 0.297247 B\n0.000000 0.297247 0.702753 B\n0.297247 0.702753 0.000000 B\n0.297247 0.000000 0.702753 B\n0.594495 0.297247 0.297247 B\n0.702753 0.702753 0.405505 B\n0.702753 0.405505 0.702753 B\n0.405505 0.702753 0.702753 B\n0.783451 0.783451 0.000000 B\n0.216549 0.000000 0.216549 B\n0.000000 0.216549 0.216549 B\n0.216549 0.216549 0.000000 B\n0.783451 0.000000 0.783451 B\n0.000000 0.783451 0.783451 B\n0.224085 0.224085 0.448169 C\n0.775915 0.000000 0.224085 C\n0.000000 0.775915 0.224085 C\n0.775915 0.224085 0.000000 C\n0.224085 0.448169 0.224085 C\n0.000000 0.224085 0.775915 C\n0.224085 0.775915 0.000000 C\n0.224085 0.000000 0.775915 C\n0.448169 0.224085 0.224085 C\n0.775915 0.775915 0.551831 C\n0.775915 0.551831 0.775915 C\n0.551831 0.775915 0.775915 C\n0.371588 0.371588 0.743176 C\n0.628412 0.000000 0.371588 C\n0.000000 0.628412 0.371588 C\n0.628412 0.371588 0.000000 C\n0.371588 0.743176 0.371588 C\n0.000000 0.371588 0.628412 C\n0.371588 0.628412 0.000000 C\n0.371588 0.000000 0.628412 C\n0.743176 0.371588 0.371588 C\n0.628412 0.628412 0.256824 C\n0.628412 0.256824 0.628412 C\n0.256824 0.628412 0.628412 C\n0.674454 0.674454 0.000000 C\n0.325546 0.000000 0.325546 C\n0.000000 0.325546 0.325546 C\n0.325546 0.325546 0.000000 C\n0.674454 0.000000 0.674454 C\n0.000000 0.674454 0.674454 C\n0.000000 0.000000 0.500000 C\n0.000000 0.500000 0.000000 C\n0.500000 0.000000 0.000000 C\n0.500000 0.500000 0.500000 C\n","nsites":98,"nelements":4,"elements":["Ce","Fe","B","C"],"chemical_system":"B-C-Ce-Fe","density":6.951748510312448,"density_atomic":0.06892100119469584,"volume":1421.917823322945,"volume_molar":8.737744164493455,"formula_full":"Ce33 Fe13 B18 C34","formula_reduced":"Ce33Fe13(B9C17)2","formula_anonymous":"A13B18C33D34","energy":-768.75556551,"energy_per_atom":-7.844444546020408,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-768.75556551,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":11.0173486,"is_theoretical":false,"updated_at":"2021-11-28T01:35:56.136000Z","spacegroup":229},{"id":"mp-1025250","created_at":"2022-09-04T14:43:15.131125Z","structure_string":"Rh1 F6\n1.0\n-3.227197 3.227197 3.227197\n3.227197 -3.227197 3.227197\n3.227197 3.227197 -3.227197\nRh F\n1 6\ndirect\n0.000000 0.000000 0.000000 Rh\n0.000000 0.289879 0.289879 F\n0.000000 0.710121 0.710121 F\n0.289879 0.000000 0.289879 F\n0.710121 0.000000 0.710121 F\n0.289879 0.289879 0.000000 F\n0.710121 0.710121 0.000000 F\n","nsites":7,"nelements":2,"elements":["Rh","F"],"chemical_system":"F-Rh","density":2.678946593285883,"density_atomic":0.052066887550762615,"volume":134.44245141742627,"volume_molar":11.566162379360035,"formula_full":"Rh1 F6","formula_reduced":"RhF6","formula_anonymous":"AB6","energy":-30.09409955,"energy_per_atom":-4.299157078571429,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-27.32209955,"band_gap":0.8667000000000007,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.9998977,"is_theoretical":true,"updated_at":"2021-11-28T01:36:13.167000Z","spacegroup":229},{"id":"mp-1008728","created_at":"2022-09-04T14:43:12.610249Z","structure_string":"Ni1\n1.0\n-1.395106 1.395106 1.395106\n1.395106 -1.395106 1.395106\n1.395106 1.395106 -1.395106\nNi\n1\ndirect\n0.000000 0.000000 0.000000 Ni\n","nsites":1,"nelements":1,"elements":["Ni"],"chemical_system":"Ni","density":8.973394366451735,"density_atomic":0.09207005214971037,"volume":10.861295031895404,"volume_molar":6.540824751796281,"formula_full":"Ni1","formula_reduced":"Ni","formula_anonymous":"A","energy":-5.6845769,"energy_per_atom":-5.6845769,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-5.6845769,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.5380801,"is_theoretical":true,"updated_at":"2021-11-28T01:36:02.370000Z","spacegroup":229},{"id":"mp-1072544","created_at":"2022-09-04T14:43:12.838375Z","structure_string":"Si6\n1.0\n-3.366008 3.366008 3.366008\n3.366008 -3.366008 3.366008\n3.366008 3.366008 -3.366008\nSi\n6\ndirect\n0.750000 0.250000 0.500000 Si\n0.750000 0.500000 0.250000 Si\n0.500000 0.250000 0.750000 Si\n0.250000 0.500000 0.750000 Si\n0.250000 0.750000 0.500000 Si\n0.500000 0.750000 0.250000 Si\n","nsites":6,"nelements":1,"elements":["Si"],"chemical_system":"Si","density":1.8343283783801498,"density_atomic":0.03933198162213693,"volume":152.54761526236106,"volume_molar":15.311053528537713,"formula_full":"Si6","formula_reduced":"Si","formula_anonymous":"A","energy":-31.21751653,"energy_per_atom":-5.2029194216666665,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-31.21751653,"band_gap":0.1444,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:36:11.260000Z","spacegroup":229},{"id":"mp-20071","created_at":"2022-09-04T14:43:14.999259Z","structure_string":"Eu1\n1.0\n-2.319517 2.319517 2.319517\n2.319517 -2.319517 2.319517\n2.319517 2.319517 -2.319517\nEu\n1\ndirect\n0.000000 0.000000 0.000000 Eu\n","nsites":1,"nelements":1,"elements":["Eu"],"chemical_system":"Eu","density":5.055186040663921,"density_atomic":0.020033061722108975,"volume":49.917482103915034,"volume_molar":30.06101036145573,"formula_full":"Eu1","formula_reduced":"Eu","formula_anonymous":"A","energy":-10.20868622,"energy_per_atom":-10.20868622,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-10.20868622,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":7.1951804,"is_theoretical":false,"updated_at":"2021-11-28T01:36:08.531000Z","spacegroup":229},{"id":"mp-1017981","created_at":"2022-09-04T14:43:15.556631Z","structure_string":"Hg1\n1.0\n-1.965509 1.965509 1.965509\n1.965509 -1.965509 1.965509\n1.965509 1.965509 -1.965509\nHg\n1\ndirect\n0.000000 0.000000 0.000000 Hg\n","nsites":1,"nelements":1,"elements":["Hg"],"chemical_system":"Hg","density":10.966632095520213,"density_atomic":0.03292417476702697,"volume":30.372818971957464,"volume_molar":18.290939112712632,"formula_full":"Hg1","formula_reduced":"Hg","formula_anonymous":"A","energy":-0.30259183,"energy_per_atom":-0.30259183,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-0.30259183,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":6.8e-06,"is_theoretical":true,"updated_at":"2021-11-28T01:36:02.046000Z","spacegroup":229},{"id":"mp-1063581","created_at":"2022-09-04T14:43:18.073557Z","structure_string":"H3 S1\n1.0\n-1.817391 1.817391 1.817391\n1.817391 -1.817391 1.817391\n1.817391 1.817391 -1.817391\nH S\n3 1\ndirect\n0.500000 0.500000 0.000000 H\n0.500000 0.000000 0.500000 H\n0.000000 0.500000 0.500000 H\n0.000000 0.000000 0.000000 S\n","nsites":4,"nelements":2,"elements":["H","S"],"chemical_system":"H-S","density":2.4266813400622738,"density_atomic":0.1665922834061751,"volume":24.010715972044427,"volume_molar":3.614897783300794,"formula_full":"H3 S1","formula_reduced":"H3S","formula_anonymous":"AB3","energy":-11.97436441,"energy_per_atom":-2.9935911025,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-11.47136441,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0041959,"is_theoretical":true,"updated_at":"2021-11-28T01:36:10.132000Z","spacegroup":229},{"id":"mp-559352","created_at":"2022-09-04T14:43:18.267455Z","structure_string":"Ba4 Na1 Bi3 O12\n1.0\n-4.349661 4.349661 4.349661\n4.349661 -4.349661 4.349661\n4.349661 4.349661 -4.349661\nBa Na Bi O\n4 1 3 12\ndirect\n0.000000 0.500000 0.000000 Ba\n0.500000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.500000 Bi\n0.500000 0.500000 0.000000 Bi\n0.000000 0.500000 0.500000 Bi\n0.734917 0.734917 0.000000 O\n0.250000 0.500000 0.750000 O\n0.265083 0.000000 0.265083 O\n0.500000 0.750000 0.250000 O\n0.750000 0.250000 0.500000 O\n0.750000 0.500000 0.250000 O\n0.000000 0.734917 0.734917 O\n0.000000 0.265083 0.265083 O\n0.265083 0.265083 0.000000 O\n0.250000 0.750000 0.500000 O\n0.500000 0.250000 0.750000 O\n0.734917 0.000000 0.734917 O\n","nsites":20,"nelements":4,"elements":["Ba","Na","Bi","O"],"chemical_system":"Ba-Bi-Na-O","density":7.0181453854181965,"density_atomic":0.060758042380834,"volume":329.17452926872045,"volume_molar":9.911676749314873,"formula_full":"Ba4 Na1 Bi3 O12","formula_reduced":"Ba4Na(BiO4)3","formula_anonymous":"AB3C4D12","energy":-123.71244089,"energy_per_atom":-6.1856220445,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-115.46844089,"band_gap":0.2816000000000001,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0023064,"is_theoretical":false,"updated_at":"2021-11-28T01:36:13.460000Z","spacegroup":229}]}