{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_theoretical&page=52","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_theoretical&page=50","results":[{"id":"mp-1217338","created_at":"2022-09-04T14:40:53.051094Z","structure_string":"Ti4 Cr8 Cu6 Se24\n1.0\n5.230109 5.230406 0.000000\n-5.230109 5.230406 0.000000\n0.000000 4.906181 15.682121\nTi Cr Cu Se\n4 8 6 24\ndirect\n0.165551 0.666029 0.666457 Ti\n0.834449 0.333971 0.333543 Ti\n0.333971 0.834449 0.833543 Ti\n0.666029 0.165551 0.166457 Ti\n0.500000 0.000000 0.000000 Cr\n0.666166 0.667372 0.666576 Cr\n0.333834 0.332628 0.333424 Cr\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.332628 0.333834 0.833424 Cr\n0.000000 0.000000 0.500000 Cr\n0.667372 0.666166 0.166576 Cr\n0.790692 0.541418 0.917613 Cu\n0.458582 0.209308 0.582387 Cu\n0.126204 0.873796 0.250000 Cu\n0.541418 0.790692 0.417613 Cu\n0.209308 0.458582 0.082387 Cu\n0.873796 0.126204 0.750000 Cu\n0.416895 0.904503 0.669630 Se\n0.083496 0.568324 0.338458 Se\n0.748497 0.233822 0.003308 Se\n0.416449 0.427571 0.671505 Se\n0.083028 0.093115 0.338300 Se\n0.746840 0.764121 0.005816 Se\n0.095497 0.583105 0.830370 Se\n0.766178 0.251503 0.496692 Se\n0.431676 0.916504 0.161542 Se\n0.572429 0.583551 0.828495 Se\n0.235879 0.253160 0.494184 Se\n0.906885 0.916972 0.161700 Se\n0.916504 0.431676 0.661542 Se\n0.583105 0.095497 0.330370 Se\n0.251503 0.766178 0.996692 Se\n0.916972 0.906885 0.661700 Se\n0.583551 0.572429 0.328495 Se\n0.253160 0.235879 0.994184 Se\n0.233822 0.748497 0.503308 Se\n0.904503 0.416895 0.169630 Se\n0.568324 0.083496 0.838458 Se\n0.764121 0.746840 0.505816 Se\n0.427571 0.416449 0.171505 Se\n0.093115 0.083028 0.838300 Se\n","nsites":42,"nelements":4,"elements":["Ti","Cr","Cu","Se"],"chemical_system":"Cr-Cu-Se-Ti","density":5.581182053675248,"density_atomic":0.04895176471899397,"volume":857.987454407408,"volume_molar":12.302193382751176,"formula_full":"Ti4 Cr8 Cu6 Se24","formula_reduced":"Ti2Cr4(CuSe4)3","formula_anonymous":"A2B3C4D12","energy":-255.29377888,"energy_per_atom":-6.078423306666666,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-243.96577888,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":22.5061788,"is_theoretical":true,"updated_at":"2021-11-28T01:34:57.418000Z","spacegroup":15},{"id":"mp-684872","created_at":"2022-09-04T14:40:54.557451Z","structure_string":"Ba4 La6 Ti4 Cr6 O30\n1.0\n-0.000007 -0.000322 5.643783\n7.939352 0.000007 -0.000009\n0.000016 13.951819 -2.822689\nBa La Ti Cr O\n4 6 4 6 30\ndirect\n0.998500 0.000001 0.996972 Ba\n0.998500 0.499998 0.996974 Ba\n0.601484 0.999998 0.203019 Ba\n0.601485 0.500000 0.203018 Ba\n0.800009 0.000007 0.600009 La\n0.799996 0.500005 0.600001 La\n0.203013 0.999993 0.406158 La\n0.203052 0.500012 0.406164 La\n0.396965 0.000001 0.793839 La\n0.396966 0.500007 0.793839 La\n0.101824 0.250001 0.203639 Ti\n0.101826 0.750000 0.203635 Ti\n0.498180 0.249994 0.996349 Ti\n0.498183 0.750006 0.996352 Ti\n0.299996 0.750004 0.600005 Cr\n0.701380 0.249997 0.402789 Cr\n0.898637 0.249997 0.797216 Cr\n0.300007 0.250007 0.600005 Cr\n0.701380 0.749998 0.402795 Cr\n0.898637 0.749999 0.797213 Cr\n0.299967 0.000001 0.599991 O\n0.299976 0.500000 0.599987 O\n0.799983 0.250001 0.099995 O\n0.799983 0.749998 0.099994 O\n0.299965 0.250003 0.099993 O\n0.299966 0.749997 0.099994 O\n0.496339 0.000002 0.992775 O\n0.496341 0.499996 0.992774 O\n0.103652 0.999999 0.207247 O\n0.103651 0.499999 0.207247 O\n0.705457 0.999994 0.410874 O\n0.705473 0.500004 0.410872 O\n0.894554 0.999999 0.789136 O\n0.894550 0.500000 0.789138 O\n0.388362 0.250000 0.305880 O\n0.388370 0.749998 0.305884 O\n0.917565 0.249993 0.305898 O\n0.917563 0.750003 0.305903 O\n0.211656 0.250003 0.894105 O\n0.211660 0.749992 0.894103 O\n0.682430 0.250001 0.894092 O\n0.682436 0.749998 0.894092 O\n0.001810 0.249997 0.501054 O\n0.001801 0.749994 0.501054 O\n0.598212 0.249999 0.698949 O\n0.598215 0.750003 0.698953 O\n0.499266 0.250005 0.501064 O\n0.499266 0.749997 0.501061 O\n0.100755 0.250004 0.698949 O\n0.100755 0.749994 0.698952 O\n","nsites":50,"nelements":5,"elements":["Ba","La","Ti","Cr","O"],"chemical_system":"Ba-Cr-La-O-Ti","density":6.2851172362678165,"density_atomic":0.07998136645585939,"volume":625.1456084786237,"volume_molar":7.529429699508243,"formula_full":"Ba4 La6 Ti4 Cr6 O30","formula_reduced":"Ba2La3Ti2Cr3O15","formula_anonymous":"A2B2C3D3E15","energy":-438.93510781,"energy_per_atom":-8.7787021562,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-406.33110781,"band_gap":1.4871999999999996,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.00067,"is_theoretical":true,"updated_at":"2021-11-28T01:34:59.049000Z","spacegroup":65},{"id":"mp-1223757","created_at":"2022-09-04T14:40:53.234351Z","structure_string":"In2 Bi1\n1.0\n2.786459 -4.826288 0.000000\n2.786459 4.826288 0.000000\n0.000000 0.000000 3.355875\nIn Bi\n2 1\ndirect\n0.000000 0.000000 0.500000 In\n0.333333 0.666667 0.000000 In\n0.666667 0.333333 0.500000 Bi\n","nsites":3,"nelements":2,"elements":["In","Bi"],"chemical_system":"Bi-In","density":8.069233832069864,"density_atomic":0.03323682970737437,"volume":90.26131632928816,"volume_molar":18.118878403928658,"formula_full":"In2 Bi1","formula_reduced":"In2Bi","formula_anonymous":"AB2","energy":-9.25395112,"energy_per_atom":-3.0846503733333335,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-9.25395112,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0011659,"is_theoretical":true,"updated_at":"2021-11-28T01:34:58.287000Z","spacegroup":187},{"id":"mp-743742","created_at":"2022-09-04T14:40:54.292501Z","structure_string":"Fe6 H12 Pb1 S4 O28\n1.0\n11.768324 -3.690242 0.000000\n11.768324 3.690242 0.000000\n10.611159 0.000000 6.286067\nFe H Pb S O\n6 12 1 4 28\ndirect\n0.246682 0.752478 0.752478 Fe\n0.752478 0.752478 0.246682 Fe\n0.752478 0.246682 0.752478 Fe\n0.247522 0.753318 0.247522 Fe\n0.247522 0.247522 0.753318 Fe\n0.753318 0.247522 0.247522 Fe\n0.357796 0.357796 0.955274 H\n0.955274 0.357796 0.357796 H\n0.357796 0.955274 0.357796 H\n0.136987 0.577411 0.136987 H\n0.136987 0.136987 0.577411 H\n0.577411 0.136987 0.136987 H\n0.422589 0.863013 0.863013 H\n0.863013 0.863013 0.422589 H\n0.863013 0.422589 0.863013 H\n0.642204 0.044726 0.642204 H\n0.044726 0.642204 0.642204 H\n0.642204 0.642204 0.044726 H\n0.500000 0.500000 0.500000 Pb\n0.347472 0.347472 0.347472 S\n0.844716 0.844716 0.844716 S\n0.155284 0.155284 0.155284 S\n0.652528 0.652528 0.652528 S\n0.305110 0.305110 0.305110 O\n0.920037 0.250755 0.250755 O\n0.250755 0.250755 0.920037 O\n0.250755 0.920037 0.250755 O\n0.439890 0.439890 0.813472 O\n0.813472 0.439890 0.439890 O\n0.439890 0.813472 0.439890 O\n0.802233 0.802233 0.802233 O\n0.062902 0.664624 0.062902 O\n0.664624 0.062902 0.062902 O\n0.062902 0.062902 0.664624 O\n0.417332 0.748620 0.748620 O\n0.748620 0.748620 0.417332 O\n0.251380 0.582668 0.251380 O\n0.748620 0.417332 0.748620 O\n0.251380 0.251380 0.582668 O\n0.582668 0.251380 0.251380 O\n0.937098 0.937098 0.335376 O\n0.335376 0.937098 0.937098 O\n0.937098 0.335376 0.937098 O\n0.197767 0.197767 0.197767 O\n0.560110 0.186528 0.560110 O\n0.186528 0.560110 0.560110 O\n0.560110 0.560110 0.186528 O\n0.749245 0.079963 0.749245 O\n0.749245 0.749245 0.079963 O\n0.079963 0.749245 0.749245 O\n0.694890 0.694890 0.694890 O\n","nsites":51,"nelements":5,"elements":["Fe","H","Pb","S","O"],"chemical_system":"Fe-H-O-Pb-S","density":3.438609594277136,"density_atomic":0.09340964266706706,"volume":545.9821763988056,"volume_molar":6.447022585734818,"formula_full":"Fe6 H12 Pb1 S4 O28","formula_reduced":"Fe6H12Pb(SO7)4","formula_anonymous":"AB4C6D12E28","energy":-333.34789335,"energy_per_atom":-6.536233202941176,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-300.57589335,"band_gap":0.8248,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":29.9992274,"is_theoretical":true,"updated_at":"2021-11-28T01:35:01.238000Z","spacegroup":166},{"id":"mp-1223558","created_at":"2022-09-04T14:40:54.458134Z","structure_string":"K1 H8 W1 N2 O3 F3\n1.0\n-4.484778 0.000000 -4.615059\n4.484778 -4.621740 0.000000\n-4.484778 -4.621740 0.000000\nK H W N O F\n1 8 1 2 3 3\ndirect\n0.000000 0.499658 0.499658 K\n0.367682 0.178613 0.441640 H\n0.618969 0.168788 0.193801 H\n0.632318 0.441640 0.178613 H\n0.381031 0.193801 0.168788 H\n0.618969 0.812770 0.549819 H\n0.367682 0.809322 0.810932 H\n0.381031 0.549819 0.812770 H\n0.632318 0.810932 0.809322 H\n0.000000 0.987317 0.987317 W\n0.500000 0.245905 0.245905 N\n0.500000 0.745905 0.745905 N\n0.397857 0.222358 0.824501 O\n0.000000 0.790794 0.790794 O\n0.602143 0.824501 0.222358 O\n0.000000 0.221511 0.776990 F\n0.000000 0.219377 0.219377 F\n0.000000 0.776990 0.221511 F\n","nsites":18,"nelements":6,"elements":["K","H","W","N","O","F"],"chemical_system":"F-H-K-N-O-W","density":3.1594178225664513,"density_atomic":0.09408465391146163,"volume":191.3170666168247,"volume_molar":6.400768360871197,"formula_full":"K1 H8 W1 N2 O3 F3","formula_reduced":"KH8WN2(OF)3","formula_anonymous":"ABC2D3E3F8","energy":-104.47639852,"energy_per_atom":-5.804244362222223,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-95.86939852,"band_gap":3.6514,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":9.99e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:35:23.359000Z","spacegroup":42},{"id":"mp-757911","created_at":"2022-09-04T14:40:54.464051Z","structure_string":"Mg1 Al10 O16\n1.0\n9.275625 -2.859535 0.000000\n9.275625 2.859535 0.000000\n8.394074 0.000000 4.873776\nMg Al O\n1 10 16\ndirect\n0.809981 0.809981 0.809981 Mg\n0.309792 0.309792 0.309792 Al\n0.243400 0.759506 0.759506 Al\n0.189256 0.189256 0.189256 Al\n0.759506 0.243400 0.759506 Al\n0.245589 0.245589 0.749292 Al\n0.759506 0.759506 0.243400 Al\n0.245589 0.749292 0.245589 Al\n0.749292 0.245589 0.245589 Al\n0.497784 0.497784 0.497784 Al\n0.691777 0.691777 0.691777 Al\n0.388341 0.388341 0.850803 O\n0.388341 0.850803 0.388341 O\n0.120493 0.120493 0.618340 O\n0.120493 0.618340 0.120493 O\n0.618340 0.120493 0.120493 O\n0.375414 0.375414 0.375414 O\n0.162532 0.601383 0.601383 O\n0.882707 0.882707 0.882707 O\n0.622982 0.622982 0.622982 O\n0.850803 0.388341 0.388341 O\n0.377844 0.882275 0.882275 O\n0.122629 0.122629 0.122629 O\n0.882275 0.882275 0.377844 O\n0.882275 0.377844 0.882275 O\n0.601383 0.162532 0.601383 O\n0.601383 0.601383 0.162532 O\n","nsites":27,"nelements":3,"elements":["Mg","Al","O"],"chemical_system":"Al-Mg-O","density":3.533174586781467,"density_atomic":0.10443104034363664,"volume":258.5438190709857,"volume_molar":5.766619522494254,"formula_full":"Mg1 Al10 O16","formula_reduced":"MgAl10O16","formula_anonymous":"AB10C16","energy":-209.80791626,"energy_per_atom":-7.770663565185186,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-198.81591626,"band_gap":4.406999999999999,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.005899,"is_theoretical":true,"updated_at":"2021-11-28T01:35:01.437000Z","spacegroup":160},{"id":"mp-1100656","created_at":"2022-09-04T14:40:54.562652Z","structure_string":"Li9 Mn2 Co5 O16\n1.0\n1.456762 10.545346 0.000000\n-1.456762 10.545346 0.000000\n0.000000 3.011651 9.389870\nLi Mn Co O\n9 2 5 16\ndirect\n0.437808 0.437808 0.798072 Li\n0.305087 0.305087 0.441631 Li\n0.193603 0.193603 0.074562 Li\n0.810631 0.810631 0.938316 Li\n0.687428 0.687428 0.559846 Li\n0.565718 0.565718 0.195680 Li\n0.065396 0.065396 0.673305 Li\n0.935320 0.935320 0.325133 Li\n0.749459 0.749459 0.249113 Li\n0.000107 0.000107 0.000870 Mn\n0.370474 0.370474 0.126177 Mn\n0.874505 0.874505 0.625175 Co\n0.630885 0.630885 0.874551 Co\n0.501912 0.501912 0.493517 Co\n0.248943 0.248943 0.747195 Co\n0.135815 0.135815 0.372883 Co\n0.526890 0.526890 0.864952 O\n0.404710 0.404710 0.479010 O\n0.291448 0.291448 0.090955 O\n0.908535 0.908535 0.985254 O\n0.779826 0.779826 0.604270 O\n0.654005 0.654005 0.231159 O\n0.151421 0.151421 0.730934 O\n0.028648 0.028648 0.353285 O\n0.345005 0.345005 0.770010 O\n0.214763 0.214763 0.407084 O\n0.086119 0.086119 0.023064 O\n0.715243 0.715243 0.905334 O\n0.593655 0.593655 0.516065 O\n0.467733 0.467733 0.137648 O\n0.969724 0.969724 0.645025 O\n0.849185 0.849185 0.259926 O\n","nsites":32,"nelements":4,"elements":["Li","Mn","Co","O"],"chemical_system":"Co-Li-Mn-O","density":4.161493890745167,"density_atomic":0.11092028198026639,"volume":288.4954800754388,"volume_molar":5.429251217618964,"formula_full":"Li9 Mn2 Co5 O16","formula_reduced":"Li9Mn2Co5O16","formula_anonymous":"A2B5C9D16","energy":-207.77774131,"energy_per_atom":-6.4930544159375,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-185.25974131,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":9.9999954,"is_theoretical":true,"updated_at":"2021-11-28T01:34:59.367000Z","spacegroup":8},{"id":"mp-1213905","created_at":"2022-09-04T14:40:54.576683Z","structure_string":"Cs12 La4 Br24\n1.0\n8.892694 0.000000 0.000000\n0.000000 14.269478 0.000000\n0.000000 4.599112 14.256169\nCs La Br\n12 4 24\ndirect\n0.434727 0.734362 0.315358 Cs\n0.565273 0.265638 0.684642 Cs\n0.934727 0.765638 0.684642 Cs\n0.065273 0.234362 0.315358 Cs\n0.965425 0.641106 0.097922 Cs\n0.034575 0.358894 0.902078 Cs\n0.465425 0.858894 0.902078 Cs\n0.534575 0.141106 0.097922 Cs\n0.932905 0.887237 0.320776 Cs\n0.067095 0.112763 0.679224 Cs\n0.432905 0.612763 0.679224 Cs\n0.567095 0.387237 0.320776 Cs\n0.000000 0.500000 0.500000 La\n0.500000 0.000000 0.500000 La\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.000000 La\n0.499264 0.627890 0.119217 Br\n0.500736 0.372110 0.880783 Br\n0.999264 0.872110 0.880783 Br\n0.000736 0.127890 0.119217 Br\n0.296026 0.994542 0.346957 Br\n0.703974 0.005458 0.653043 Br\n0.796026 0.505458 0.653043 Br\n0.203974 0.494542 0.346957 Br\n0.789590 0.605201 0.349799 Br\n0.210410 0.394799 0.650201 Br\n0.289590 0.894799 0.650201 Br\n0.710410 0.105201 0.349799 Br\n0.639304 0.810892 0.500050 Br\n0.360696 0.189108 0.499950 Br\n0.139304 0.689108 0.499950 Br\n0.860696 0.310892 0.500050 Br\n0.181904 0.849591 0.133417 Br\n0.818096 0.150409 0.866583 Br\n0.681904 0.650409 0.866583 Br\n0.318096 0.349591 0.133417 Br\n0.723045 0.903197 0.099239 Br\n0.276955 0.096803 0.900761 Br\n0.223045 0.596803 0.900761 Br\n0.776955 0.403197 0.099239 Br\n","nsites":40,"nelements":3,"elements":["Cs","La","Br"],"chemical_system":"Br-Cs-La","density":3.73426677638449,"density_atomic":0.022111373551012167,"volume":1809.0237545721789,"volume_molar":27.235489220543386,"formula_full":"Cs12 La4 Br24","formula_reduced":"Cs3LaBr6","formula_anonymous":"AB3C6","energy":-159.77370247,"energy_per_atom":-3.99434256175,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-146.95770247,"band_gap":3.9286,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0002388,"is_theoretical":true,"updated_at":"2021-11-28T01:34:58.455000Z","spacegroup":14},{"id":"mp-1096700","created_at":"2022-09-04T14:40:52.606732Z","structure_string":"Ta1 Be1 Co2\n1.0\n-4.274732 4.947124 6.993934\n4.274732 -4.947124 6.993934\n4.274732 4.947124 -6.993934\nTa Be Co\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Be\n0.000000 0.261540 0.261540 Co\n0.000000 0.738460 0.738460 Co\n","nsites":4,"nelements":3,"elements":["Ta","Be","Co"],"chemical_system":"Be-Co-Ta","density":0.8639961848695746,"density_atomic":0.006761091010054773,"volume":591.6204935048781,"volume_molar":89.07054720967605,"formula_full":"Ta1 Be1 Co2","formula_reduced":"TaBeCo2","formula_anonymous":"ABC2","energy":-17.08726973,"energy_per_atom":-4.2718174325,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-17.08726973,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.0280315,"is_theoretical":true,"updated_at":"2021-11-28T01:35:21.939000Z","spacegroup":71},{"id":"mp-676518","created_at":"2022-09-04T14:40:52.407434Z","structure_string":"In6 Sb2 Te4\n1.0\n4.235560 0.000000 0.000000\n0.000000 4.585157 0.000000\n0.000000 0.000000 24.251585\nIn Sb Te\n6 2 4\ndirect\n0.500000 0.000000 0.691370 In\n0.000000 0.500000 0.807308 In\n0.500000 0.000000 0.192692 In\n0.000000 0.500000 0.308630 In\n0.500000 0.000000 0.435412 In\n0.000000 0.500000 0.564588 In\n0.500000 0.000000 0.315097 Sb\n0.000000 0.500000 0.684903 Sb\n0.000000 0.500000 0.182209 Te\n0.000000 0.500000 0.441734 Te\n0.500000 0.000000 0.558266 Te\n0.500000 0.000000 0.817791 Te\n","nsites":12,"nelements":3,"elements":["In","Sb","Te"],"chemical_system":"In-Sb-Te","density":5.086961869120331,"density_atomic":0.025478629824634894,"volume":470.98294070732896,"volume_molar":23.63604637081891,"formula_full":"In6 Sb2 Te4","formula_reduced":"In3SbTe2","formula_anonymous":"AB2C3","energy":-41.079368560000006,"energy_per_atom":-3.423280713333334,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-39.00736856,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0092701,"is_theoretical":true,"updated_at":"2021-11-28T01:34:57.845000Z","spacegroup":59},{"id":"mp-1120809","created_at":"2022-09-04T14:40:53.072785Z","structure_string":"Ti6 Zn6 Sn6 O24\n1.0\n4.656892 -8.065974 0.000000\n4.656892 8.065974 0.000000\n0.000000 0.000000 9.272463\nTi Zn Sn O\n6 6 6 24\ndirect\n0.691263 0.674355 0.926604 Ti\n0.983092 0.308737 0.926604 Ti\n0.325645 0.016908 0.926604 Ti\n0.308737 0.325645 0.426604 Ti\n0.016908 0.691263 0.426604 Ti\n0.674355 0.983092 0.426604 Ti\n0.023342 0.668244 0.049975 Zn\n0.644902 0.976658 0.049975 Zn\n0.331756 0.355098 0.049975 Zn\n0.976658 0.331756 0.549975 Zn\n0.355098 0.023342 0.549975 Zn\n0.668244 0.644902 0.549975 Zn\n0.000000 0.000000 0.670919 Sn\n0.000000 0.000000 0.170919 Sn\n0.666667 0.333333 0.831171 Sn\n0.333333 0.666667 0.331171 Sn\n0.333333 0.666667 0.795195 Sn\n0.666667 0.333333 0.295195 Sn\n0.885943 0.779737 0.033484 O\n0.893794 0.114057 0.033484 O\n0.220263 0.106206 0.033484 O\n0.114057 0.220263 0.533484 O\n0.106206 0.885943 0.533484 O\n0.779737 0.893794 0.533484 O\n0.563294 0.456485 0.986250 O\n0.893191 0.436706 0.986250 O\n0.543515 0.106809 0.986250 O\n0.436706 0.543515 0.486250 O\n0.106809 0.563294 0.486250 O\n0.456485 0.893191 0.486250 O\n0.560186 0.773243 0.924917 O\n0.213057 0.439814 0.924917 O\n0.226757 0.786943 0.924917 O\n0.439814 0.226757 0.424917 O\n0.786943 0.560186 0.424917 O\n0.773243 0.213057 0.424917 O\n0.101500 0.742329 0.247365 O\n0.640829 0.898500 0.247365 O\n0.257671 0.359171 0.247365 O\n0.898500 0.257671 0.747365 O\n0.359171 0.101500 0.747365 O\n0.742329 0.640829 0.747365 O\n","nsites":42,"nelements":4,"elements":["Ti","Zn","Sn","O"],"chemical_system":"O-Sn-Ti-Zn","density":4.233405867331294,"density_atomic":0.06029359810902504,"volume":696.5913681922598,"volume_molar":9.988026836797083,"formula_full":"Ti6 Zn6 Sn6 O24","formula_reduced":"TiZnSnO4","formula_anonymous":"ABCD4","energy":-299.70151044,"energy_per_atom":-7.135750248571428,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-283.21351044,"band_gap":2.8448,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0026531,"is_theoretical":true,"updated_at":"2021-11-28T01:35:09.427000Z","spacegroup":173},{"id":"mp-752532","created_at":"2022-09-04T14:40:56.950857Z","structure_string":"Li2 V4 C8 O24\n1.0\n-0.043319 -4.348053 -3.940719\n-9.475076 -0.061519 -0.035226\n0.027717 6.458450 -3.901034\nLi V C O\n2 4 8 24\ndirect\n0.500036 0.249998 0.500008 Li\n0.499968 0.750022 0.500003 Li\n0.500201 0.750069 0.000001 V\n0.500163 0.249854 0.999908 V\n0.000199 0.000056 0.500058 V\n0.999792 0.499964 0.499949 V\n0.019012 0.245161 0.738984 C\n0.019342 0.745093 0.738557 C\n0.980972 0.254876 0.261085 C\n0.980692 0.754933 0.261446 C\n0.513036 0.003194 0.237659 C\n0.512793 0.502907 0.237672 C\n0.486917 0.496810 0.762375 C\n0.487172 0.997062 0.762318 C\n0.351583 0.439072 0.613834 O\n0.352574 0.939035 0.613681 O\n0.648372 0.060936 0.386171 O\n0.647531 0.560985 0.386343 O\n0.609359 0.420244 0.896550 O\n0.609410 0.920748 0.896852 O\n0.390541 0.079720 0.103457 O\n0.390624 0.579296 0.103190 O\n0.994374 0.389503 0.272760 O\n0.994387 0.889520 0.273150 O\n0.005651 0.110474 0.727221 O\n0.005521 0.610511 0.726747 O\n0.498877 0.364797 0.226750 O\n0.498505 0.865097 0.226300 O\n0.501118 0.135167 0.773299 O\n0.501467 0.634910 0.773716 O\n0.881110 0.326240 0.616621 O\n0.881862 0.826494 0.616615 O\n0.118749 0.173707 0.383297 O\n0.118165 0.673562 0.383360 O\n0.176633 0.300471 0.881892 O\n0.176969 0.800204 0.881731 O\n0.823296 0.199529 0.118142 O\n0.823027 0.699777 0.118299 O\n","nsites":38,"nelements":4,"elements":["Li","V","C","O"],"chemical_system":"C-Li-O-V","density":2.883196774524941,"density_atomic":0.09456449517180603,"volume":401.84214943421523,"volume_molar":6.3682894399836805,"formula_full":"Li2 V4 C8 O24","formula_reduced":"LiV2(CO3)4","formula_anonymous":"AB2C4D12","energy":-309.83133219,"energy_per_atom":-8.153456110263159,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-286.54333219,"band_gap":0.7913000000000001,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":6.016764,"is_theoretical":true,"updated_at":"2021-11-28T01:35:22.041000Z","spacegroup":2}]}