{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-decomposes_to&page=12170","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-decomposes_to&page=12168","results":[{"id":"mp-1042654","created_at":"2022-09-04T14:39:29.441001Z","structure_string":"Zn1 Cu3 Sn4 O12\n1.0\n-3.866996 3.866996 3.866996\n3.866996 -3.866996 3.866996\n3.866996 3.866996 -3.866996\nZn Cu Sn O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.500000 Sn\n0.000000 0.500000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.500000 0.000000 0.000000 Sn\n0.307719 0.830536 0.138255 O\n0.692281 0.169464 0.861745 O\n0.692281 0.830536 0.522817 O\n0.861745 0.692281 0.169464 O\n0.830536 0.138255 0.307719 O\n0.169464 0.477183 0.307719 O\n0.477183 0.307719 0.169464 O\n0.169464 0.861745 0.692281 O\n0.307719 0.169464 0.477183 O\n0.138255 0.307719 0.830536 O\n0.830536 0.522817 0.692281 O\n0.522817 0.692281 0.830536 O\n","nsites":20,"nelements":4,"elements":["Zn","Cu","Sn","O"],"chemical_system":"Cu-O-Sn-Zn","density":6.62541486642216,"density_atomic":0.08646669031607182,"volume":231.30294367567043,"volume_molar":6.964694425086195,"formula_full":"Zn1 Cu3 Sn4 O12","formula_reduced":"ZnCu3(SnO3)4","formula_anonymous":"AB3C4D12","energy":-120.28186756,"energy_per_atom":-6.014093378,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-112.03786756,"band_gap":0.0330000000000003,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":2.9913361,"is_theoretical":true,"updated_at":"2021-11-28T01:34:35.279000Z","spacegroup":204},{"id":"mp-1075421","created_at":"2022-09-04T14:39:29.451061Z","structure_string":"Mg10 Si12\n1.0\n4.091903 0.000000 0.000000\n-0.041558 6.545930 0.000000\n-0.228855 -1.345100 15.061208\nMg Si\n10 12\ndirect\n0.092173 0.991349 0.963320 Mg\n0.085262 0.176657 0.530477 Mg\n0.589045 0.106691 0.670685 Mg\n0.579533 0.847281 0.463846 Mg\n0.586828 0.698239 0.039835 Mg\n0.594427 0.292846 0.878565 Mg\n0.587857 0.529375 0.611989 Mg\n0.588899 0.326031 0.382467 Mg\n0.599447 0.228117 0.114276 Mg\n0.590765 0.766724 0.797592 Mg\n0.097343 0.391124 0.011065 Si\n0.044979 0.565624 0.161891 Si\n0.030120 0.001393 0.350962 Si\n0.086560 0.570660 0.487322 Si\n0.089712 0.061986 0.789094 Si\n0.105495 0.261566 0.247582 Si\n0.130616 0.624092 0.331750 Si\n0.092224 0.409822 0.735649 Si\n0.099427 0.597970 0.889433 Si\n0.611299 0.784007 0.251866 Si\n0.128819 0.937104 0.148689 Si\n0.089239 0.831612 0.638148 Si\n","nsites":22,"nelements":2,"elements":["Mg","Si"],"chemical_system":"Mg-Si","density":2.387687587295996,"density_atomic":0.05453385356824754,"volume":403.419134363348,"volume_molar":11.042940056424703,"formula_full":"Mg10 Si12","formula_reduced":"Mg5Si6","formula_anonymous":"A5B6","energy":-77.43243002,"energy_per_atom":-3.51965591,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-78.28443002,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0003959,"is_theoretical":true,"updated_at":"2021-11-28T01:34:29.537000Z","spacegroup":1},{"id":"mp-1006278","created_at":"2022-09-04T14:39:29.463171Z","structure_string":"Ac1 Eu1 Au2\n1.0\n0.000000 3.882859 3.882859\n3.882859 0.000000 3.882859\n3.882859 3.882859 0.000000\nAc Eu Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ac\n0.000000 0.000000 0.000000 Eu\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n","nsites":4,"nelements":3,"elements":["Ac","Eu","Au"],"chemical_system":"Ac-Au-Eu","density":10.961902643311035,"density_atomic":0.03416450520651206,"volume":117.08057751228792,"volume_molar":17.62689295102721,"formula_full":"Ac1 Eu1 Au2","formula_reduced":"AcEuAu2","formula_anonymous":"ABC2","energy":-24.07651987,"energy_per_atom":-6.0191299675,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-24.07651987,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":7.1304189,"is_theoretical":true,"updated_at":"2021-11-28T01:34:29.885000Z","spacegroup":225},{"id":"mp-648633","created_at":"2022-09-04T14:39:29.563237Z","structure_string":"Fe12 C40 S4 O40\n1.0\n10.405560 0.000000 0.000000\n0.000000 8.925557 0.000000\n0.000000 6.891747 16.505952\nFe C S O\n12 40 4 40\ndirect\n0.827126 0.900471 0.835699 Fe\n0.236940 0.398596 0.596787 Fe\n0.172874 0.099529 0.164301 Fe\n0.672874 0.900471 0.335699 Fe\n0.263060 0.398596 0.096787 Fe\n0.327126 0.099529 0.664301 Fe\n0.248421 0.214391 0.512987 Fe\n0.751579 0.785609 0.487013 Fe\n0.748421 0.785609 0.987013 Fe\n0.736940 0.601404 0.903213 Fe\n0.251579 0.214391 0.012987 Fe\n0.763060 0.601404 0.403213 Fe\n0.691457 0.973102 0.486306 C\n0.325113 0.510773 0.644620 C\n0.089570 0.192126 0.479460 C\n0.308543 0.026898 0.513694 C\n0.239437 0.919912 0.724321 C\n0.860315 0.843779 0.752111 C\n0.639685 0.843779 0.252111 C\n0.467836 0.980149 0.666935 C\n0.212898 0.560913 0.500720 C\n0.825113 0.489227 0.855380 C\n0.795100 0.652703 0.088035 C\n0.910430 0.807874 0.520540 C\n0.295100 0.347297 0.411965 C\n0.739437 0.080088 0.775679 C\n0.967836 0.019851 0.833065 C\n0.139685 0.156221 0.247889 C\n0.411587 0.431964 0.139211 C\n0.287102 0.560913 0.000720 C\n0.532164 0.019851 0.333065 C\n0.360315 0.156221 0.747889 C\n0.148587 0.176704 0.618856 C\n0.787102 0.439087 0.499280 C\n0.760563 0.080088 0.275679 C\n0.174887 0.510773 0.144620 C\n0.204900 0.347297 0.911965 C\n0.088413 0.431964 0.639211 C\n0.712898 0.439087 0.999280 C\n0.351413 0.176704 0.118856 C\n0.589570 0.807874 0.020540 C\n0.808543 0.973102 0.986306 C\n0.674887 0.489227 0.355380 C\n0.588413 0.568036 0.860789 C\n0.410430 0.192126 0.979460 C\n0.032164 0.980149 0.166935 C\n0.191457 0.026898 0.013694 C\n0.704900 0.652703 0.588035 C\n0.648587 0.823296 0.881144 C\n0.851413 0.823296 0.381144 C\n0.911587 0.568036 0.360789 C\n0.260563 0.919912 0.224321 C\n0.917727 0.694828 0.937983 S\n0.582273 0.694828 0.437983 S\n0.082273 0.305172 0.062017 S\n0.417727 0.305172 0.562017 S\n0.120479 0.187361 0.304097 O\n0.845221 0.094048 0.988758 O\n0.006771 0.546197 0.333290 O\n0.993229 0.453803 0.666710 O\n0.823742 0.570576 0.153573 O\n0.122068 0.589981 0.173049 O\n0.316738 0.803221 0.261348 O\n0.013518 0.817001 0.542617 O\n0.183262 0.803221 0.761348 O\n0.700080 0.329515 0.060337 O\n0.176258 0.429424 0.846427 O\n0.323742 0.429424 0.346427 O\n0.542101 0.873237 0.858463 O\n0.683262 0.196779 0.738652 O\n0.676258 0.570576 0.653573 O\n0.154779 0.905952 0.011242 O\n0.379521 0.187361 0.804097 O\n0.486482 0.817001 0.042617 O\n0.622068 0.410019 0.326951 O\n0.620479 0.812639 0.195903 O\n0.799920 0.329515 0.560337 O\n0.058980 0.096959 0.829110 O\n0.042101 0.126763 0.641537 O\n0.299920 0.670485 0.939663 O\n0.441020 0.096959 0.329110 O\n0.957899 0.873237 0.358463 O\n0.558980 0.903041 0.670890 O\n0.513518 0.182999 0.957383 O\n0.941020 0.903041 0.170890 O\n0.654779 0.094048 0.488758 O\n0.816738 0.196779 0.238652 O\n0.377932 0.589981 0.673049 O\n0.457899 0.126763 0.141537 O\n0.506771 0.453803 0.166710 O\n0.986482 0.182999 0.457383 O\n0.200080 0.670485 0.439663 O\n0.493229 0.546197 0.833290 O\n0.877932 0.410019 0.826951 O\n0.879521 0.812639 0.695903 O\n0.345221 0.905952 0.511242 O\n","nsites":96,"nelements":4,"elements":["Fe","C","S","O"],"chemical_system":"C-Fe-O-S","density":2.078444102878878,"density_atomic":0.06262242331946286,"volume":1532.9972062924544,"volume_molar":9.616588501020749,"formula_full":"Fe12 C40 S4 O40","formula_reduced":"Fe3C10SO10","formula_anonymous":"AB3C10D10","energy":-739.75910386,"energy_per_atom":-7.705823998541667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-683.19510386,"band_gap":2.9332000000000003,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0059355,"is_theoretical":false,"updated_at":"2021-11-28T01:34:28.684000Z","spacegroup":14},{"id":"mp-554626","created_at":"2022-09-04T14:39:29.599581Z","structure_string":"Ba2 Br4 O12\n1.0\n4.078730 6.285410 0.000000\n-4.078730 6.285410 0.000000\n0.000000 5.525194 6.706829\nBa Br O\n2 4 12\ndirect\n0.148393 0.851607 0.250000 Ba\n0.851607 0.148393 0.750000 Ba\n0.318210 0.299467 0.184147 Br\n0.681790 0.700533 0.815853 Br\n0.299467 0.318210 0.684147 Br\n0.700533 0.681790 0.315853 Br\n0.911397 0.803407 0.652200 O\n0.196593 0.088603 0.847800 O\n0.088603 0.196593 0.347800 O\n0.780620 0.596259 0.497320 O\n0.565791 0.238865 0.585165 O\n0.803407 0.911397 0.152200 O\n0.219380 0.403741 0.502680 O\n0.403741 0.219380 0.002680 O\n0.596259 0.780620 0.997320 O\n0.238865 0.565791 0.085165 O\n0.434209 0.761135 0.414835 O\n0.761135 0.434209 0.914835 O\n","nsites":18,"nelements":3,"elements":["Ba","Br","O"],"chemical_system":"Ba-Br-O","density":3.79674148381791,"density_atomic":0.05234397579920042,"volume":343.8791135975376,"volume_molar":11.504935702824453,"formula_full":"Ba2 Br4 O12","formula_reduced":"Ba(BrO3)2","formula_anonymous":"AB2C6","energy":-90.78226462,"energy_per_atom":-5.0434591455555555,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-82.53826462,"band_gap":4.1953,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.000678,"is_theoretical":false,"updated_at":"2021-11-28T01:34:30.149000Z","spacegroup":15},{"id":"mp-1299471","created_at":"2022-09-04T14:39:29.606033Z","structure_string":"Li4 Fe2 Co6 O16\n1.0\n-2.915218 1.676031 4.764123\n-0.034260 3.411875 -4.806412\n-5.961828 -6.780261 -4.817035\nLi Fe Co O\n4 2 6 16\ndirect\n0.880136 0.446789 0.315034 Li\n0.872152 0.930713 0.816040 Li\n0.127848 0.069287 0.183960 Li\n0.119865 0.553212 0.684966 Li\n0.500113 0.761661 0.247498 Fe\n0.499885 0.238334 0.752501 Fe\n0.500000 0.000000 0.499999 Co\n0.500000 0.500001 0.500000 Co\n0.000000 0.000001 0.500000 Co\n0.500000 0.500000 0.999999 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.273452 0.129597 0.393140 O\n0.272199 0.646439 0.894981 O\n0.727804 0.353563 0.105019 O\n0.726548 0.870405 0.606859 O\n0.748897 0.102181 0.397048 O\n0.739475 0.590543 0.883625 O\n0.750459 0.661428 0.386993 O\n0.729437 0.125501 0.887649 O\n0.293394 0.667849 0.384531 O\n0.285789 0.126430 0.885404 O\n0.714210 0.873568 0.114596 O\n0.706606 0.332151 0.615469 O\n0.270561 0.874498 0.112352 O\n0.249543 0.338574 0.613008 O\n0.260525 0.409456 0.116375 O\n0.251103 0.897820 0.602952 O\n","nsites":28,"nelements":4,"elements":["Li","Fe","Co","O"],"chemical_system":"Co-Fe-Li-O","density":4.30864726463312,"density_atomic":0.09699353657221044,"volume":288.6790294439296,"volume_molar":6.208806249184031,"formula_full":"Li4 Fe2 Co6 O16","formula_reduced":"Li2FeCo3O8","formula_anonymous":"AB2C3D8","energy":-189.09158036,"energy_per_atom":-6.753270727142857,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-163.75958036,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":14.0000616,"is_theoretical":true,"updated_at":"2021-11-28T01:34:35.712000Z","spacegroup":2},{"id":"mp-1214566","created_at":"2022-09-04T14:39:29.607468Z","structure_string":"Ba12 Co4 O20\n1.0\n7.388611 0.000022 -0.000021\n0.000022 7.388600 0.000004\n-0.000033 0.000006 11.734498\nBa Co O\n12 4 20\ndirect\n0.999999 0.000002 0.250002 Ba\n0.500002 0.500001 0.749997 Ba\n0.500000 0.499999 0.250000 Ba\n0.000001 0.000000 0.750000 Ba\n0.676118 0.176115 0.000005 Ba\n0.176118 0.676113 0.500000 Ba\n0.323885 0.823885 0.000002 Ba\n0.823881 0.323888 0.499998 Ba\n0.823883 0.676116 0.000001 Ba\n0.323884 0.176115 0.499998 Ba\n0.176114 0.323885 0.999998 Ba\n0.676118 0.823883 0.499997 Ba\n0.500001 0.000002 0.750000 Co\n0.000000 0.500000 0.750001 Co\n0.999999 0.500000 0.250001 Co\n0.500000 0.000000 0.250000 Co\n0.000000 0.000001 0.000012 O\n0.499999 0.500000 0.499990 O\n0.499999 0.499998 0.000010 O\n0.999997 0.000001 0.499989 O\n0.136779 0.636779 0.156335 O\n0.636776 0.136775 0.656333 O\n0.363219 0.863218 0.343662 O\n0.863222 0.363222 0.843666 O\n0.863221 0.363221 0.156336 O\n0.363226 0.863225 0.656335 O\n0.363219 0.136780 0.156337 O\n0.863224 0.636775 0.656334 O\n0.863222 0.636780 0.343664 O\n0.363224 0.136778 0.843665 O\n0.636781 0.136782 0.343662 O\n0.136777 0.636778 0.843667 O\n0.136780 0.363221 0.343665 O\n0.636776 0.863223 0.843666 O\n0.636780 0.863217 0.156337 O\n0.136776 0.363223 0.656334 O\n","nsites":36,"nelements":3,"elements":["Ba","Co","O"],"chemical_system":"Ba-Co-O","density":5.7121711766165895,"density_atomic":0.05619698651144471,"volume":640.6037446984542,"volume_molar":10.716127560992206,"formula_full":"Ba12 Co4 O20","formula_reduced":"Ba3CoO5","formula_anonymous":"AB3C5","energy":-238.31516439,"energy_per_atom":-6.6198656775,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-218.02316439,"band_gap":0.4220999999999999,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":3.29e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:34:25.938000Z","spacegroup":140},{"id":"mp-1188655","created_at":"2022-09-04T14:39:29.463208Z","structure_string":"Ir8 S12\n1.0\n6.066270 0.000000 0.000000\n0.000000 6.196189 0.000000\n0.000000 0.000000 8.555082\nIr S\n8 12\ndirect\n0.749184 0.530427 0.108283 Ir\n0.750816 0.030427 0.391717 Ir\n0.750816 0.469573 0.608283 Ir\n0.749184 0.969573 0.891717 Ir\n0.250816 0.469573 0.891717 Ir\n0.249184 0.969573 0.608283 Ir\n0.249184 0.530427 0.391717 Ir\n0.250816 0.030427 0.108283 Ir\n0.609786 0.892427 0.150131 S\n0.890214 0.392427 0.349869 S\n0.890214 0.107573 0.650131 S\n0.609786 0.607573 0.849869 S\n0.390214 0.107573 0.849869 S\n0.109786 0.607573 0.650131 S\n0.109786 0.892427 0.349869 S\n0.390214 0.392427 0.150131 S\n0.044787 0.750000 0.000000 S\n0.455213 0.250000 0.500000 S\n0.955213 0.250000 0.000000 S\n0.544787 0.750000 0.500000 S\n","nsites":20,"nelements":2,"elements":["Ir","S"],"chemical_system":"Ir-S","density":9.927696484528779,"density_atomic":0.062195566302751415,"volume":321.5663300281782,"volume_molar":9.682588515531519,"formula_full":"Ir8 S12","formula_reduced":"Ir2S3","formula_anonymous":"A2B3","energy":-133.68244238,"energy_per_atom":-6.6841221189999995,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-127.64644238,"band_gap":0.7821000000000007,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0047826,"is_theoretical":false,"updated_at":"2021-11-28T01:34:26.424000Z","spacegroup":60},{"id":"mp-1219359","created_at":"2022-09-04T14:39:29.465969Z","structure_string":"Sm2 Al2 Fe15 C1\n1.0\n4.293381 4.867439 0.000000\n-4.293381 4.867439 0.000000\n0.000000 1.055224 6.383852\nSm Al Fe C\n2 2 15 1\ndirect\n0.345540 0.345540 0.359675 Sm\n0.654460 0.654460 0.640325 Sm\n0.104064 0.104064 0.102567 Al\n0.895936 0.895936 0.897433 Al\n0.655619 0.655619 0.148049 Fe\n0.658247 0.149805 0.655760 Fe\n0.149805 0.658247 0.655760 Fe\n0.344381 0.344381 0.851951 Fe\n0.341753 0.850195 0.344240 Fe\n0.850195 0.341753 0.344240 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.715105 0.284895 0.000000 Fe\n0.284001 0.998810 0.715745 Fe\n0.001190 0.715999 0.284255 Fe\n0.715999 0.001190 0.284255 Fe\n0.998810 0.284001 0.715745 Fe\n0.284895 0.715105 0.000000 Fe\n0.500000 0.500000 0.000000 C\n","nsites":20,"nelements":4,"elements":["Sm","Al","Fe","C"],"chemical_system":"Al-C-Fe-Sm","density":7.49541756813988,"density_atomic":0.07495787091202273,"volume":266.81654316827905,"volume_molar":8.034033900279965,"formula_full":"Sm2 Al2 Fe15 C1","formula_reduced":"Sm2Al2Fe15C","formula_anonymous":"AB2C2D15","energy":-153.68971345,"energy_per_atom":-7.6844856725,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-153.68971345,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":8.0618033,"is_theoretical":true,"updated_at":"2021-11-28T01:34:24.907000Z","spacegroup":12},{"id":"mp-1518414","created_at":"2022-09-04T14:39:29.546091Z","structure_string":"Ba1 Eu1 Y1 Sn1 O6\n1.0\n0.000000 -4.262644 -4.262644\n4.262644 0.000000 -4.262644\n4.262644 -4.262644 -0.000000\nBa Eu Y Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Sn\n0.758289 0.241711 0.241711 O\n0.241711 0.758289 0.758289 O\n0.758289 0.241711 0.758289 O\n0.241711 0.758289 0.241711 O\n0.758289 0.758289 0.241711 O\n0.241711 0.241711 0.758289 O\n","nsites":10,"nelements":5,"elements":["Ba","Eu","Y","Sn","O"],"chemical_system":"Ba-Eu-O-Sn-Y","density":6.355734429447924,"density_atomic":0.06455543527639755,"volume":154.90562424657915,"volume_molar":9.328634737285686,"formula_full":"Ba1 Eu1 Y1 Sn1 O6","formula_reduced":"BaEuYSnO6","formula_anonymous":"ABCDE6","energy":-81.46812532,"energy_per_atom":-8.146812532,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-77.34612532,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":6.0000036,"is_theoretical":true,"updated_at":"2021-11-28T01:34:26.213000Z","spacegroup":216},{"id":"mp-561655","created_at":"2022-09-04T14:39:30.728393Z","structure_string":"Y2 Tl10 Co4 N24 O48\n1.0\n10.600857 0.000000 0.000000\n0.000000 10.600857 0.000000\n0.000000 0.000000 10.600857\nY Tl Co N O\n2 10 4 24 48\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Y\n0.250000 0.250000 0.750000 Tl\n0.250000 0.750000 0.250000 Tl\n0.000000 0.500000 0.500000 Tl\n0.500000 0.000000 0.000000 Tl\n0.500000 0.000000 0.500000 Tl\n0.750000 0.750000 0.750000 Tl\n0.500000 0.500000 0.000000 Tl\n0.000000 0.500000 0.000000 Tl\n0.750000 0.250000 0.250000 Tl\n0.000000 0.000000 0.500000 Tl\n0.750000 0.750000 0.250000 Co\n0.250000 0.750000 0.750000 Co\n0.750000 0.250000 0.750000 Co\n0.250000 0.250000 0.250000 Co\n0.252286 0.259118 0.434495 N\n0.565505 0.747714 0.259118 N\n0.434495 0.747714 0.740882 N\n0.259118 0.565505 0.747714 N\n0.747714 0.740882 0.434495 N\n0.759118 0.065505 0.752286 N\n0.065505 0.752286 0.759118 N\n0.565505 0.252286 0.740882 N\n0.259118 0.434495 0.252286 N\n0.752286 0.240882 0.934495 N\n0.740882 0.565505 0.252286 N\n0.247714 0.240882 0.065505 N\n0.252286 0.740882 0.565505 N\n0.759118 0.934495 0.247714 N\n0.434495 0.252286 0.259118 N\n0.240882 0.934495 0.752286 N\n0.240882 0.065505 0.247714 N\n0.934495 0.752286 0.240882 N\n0.740882 0.434495 0.747714 N\n0.747714 0.259118 0.565505 N\n0.247714 0.759118 0.934495 N\n0.752286 0.759118 0.065505 N\n0.934495 0.247714 0.759118 N\n0.065505 0.247714 0.240882 N\n0.254824 0.993283 0.650551 O\n0.754824 0.493283 0.849449 O\n0.150551 0.754824 0.506717 O\n0.006717 0.349449 0.254824 O\n0.650551 0.254824 0.993283 O\n0.996572 0.851852 0.214018 O\n0.148148 0.214018 0.003428 O\n0.714018 0.503428 0.351852 O\n0.349449 0.745176 0.993283 O\n0.785982 0.996572 0.148148 O\n0.849449 0.754824 0.493283 O\n0.148148 0.785982 0.996572 O\n0.506717 0.150551 0.754824 O\n0.648148 0.714018 0.496572 O\n0.785982 0.003428 0.851852 O\n0.650551 0.745176 0.006717 O\n0.648148 0.285982 0.503428 O\n0.993283 0.650551 0.254824 O\n0.849449 0.245176 0.506717 O\n0.851852 0.785982 0.003428 O\n0.285982 0.503428 0.648148 O\n0.993283 0.349449 0.745176 O\n0.996572 0.148148 0.785982 O\n0.506717 0.849449 0.245176 O\n0.754824 0.506717 0.150551 O\n0.003428 0.148148 0.214018 O\n0.150551 0.245176 0.493283 O\n0.745176 0.993283 0.349449 O\n0.349449 0.254824 0.006717 O\n0.285982 0.496572 0.351852 O\n0.503428 0.351852 0.714018 O\n0.351852 0.714018 0.503428 O\n0.006717 0.650551 0.745176 O\n0.496572 0.648148 0.714018 O\n0.493283 0.849449 0.754824 O\n0.254824 0.006717 0.349449 O\n0.503428 0.648148 0.285982 O\n0.493283 0.150551 0.245176 O\n0.745176 0.006717 0.650551 O\n0.245176 0.506717 0.849449 O\n0.851852 0.214018 0.996572 O\n0.003428 0.851852 0.785982 O\n0.214018 0.003428 0.148148 O\n0.351852 0.285982 0.496572 O\n0.245176 0.493283 0.150551 O\n0.714018 0.496572 0.648148 O\n0.496572 0.351852 0.285982 O\n0.214018 0.996572 0.851852 O\n","nsites":88,"nelements":5,"elements":["Y","Tl","Co","N","O"],"chemical_system":"Co-N-O-Tl-Y","density":4.964325776766631,"density_atomic":0.07386857884352566,"volume":1191.3049009161075,"volume_molar":8.152506592493925,"formula_full":"Y2 Tl10 Co4 N24 O48","formula_reduced":"YTl5Co2(NO2)12","formula_anonymous":"AB2C5D12E24","energy":-576.5486048,"energy_per_atom":-6.551688690909091,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-537.0206048,"band_gap":0.8487,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":3.9649457,"is_theoretical":false,"updated_at":"2021-11-28T01:34:42.193000Z","spacegroup":201},{"id":"mp-28556","created_at":"2022-09-04T14:39:31.350148Z","structure_string":"Na36 Cu12 O36\n1.0\n5.518342 -6.099830 0.000000\n5.518342 6.099830 0.000000\n0.000000 0.000000 16.498229\nNa Cu O\n36 12 36\ndirect\n0.524767 0.475233 0.279981 Na\n0.975233 0.024767 0.779981 Na\n0.475233 0.524767 0.720019 Na\n0.024767 0.975233 0.220019 Na\n0.167444 0.332556 0.250000 Na\n0.332556 0.167444 0.750000 Na\n0.832556 0.667444 0.750000 Na\n0.667444 0.832556 0.250000 Na\n0.327858 0.672142 0.219675 Na\n0.172142 0.827858 0.719675 Na\n0.672142 0.327858 0.780325 Na\n0.827858 0.172142 0.280325 Na\n0.126078 0.479654 0.070505 Na\n0.373922 0.020346 0.570505 Na\n0.479654 0.126078 0.929495 Na\n0.020346 0.373922 0.429495 Na\n0.873922 0.520346 0.929495 Na\n0.626078 0.979654 0.429495 Na\n0.520346 0.873922 0.070505 Na\n0.979654 0.626078 0.570505 Na\n0.177550 0.230041 0.912835 Na\n0.322450 0.269959 0.412835 Na\n0.230041 0.177550 0.087165 Na\n0.269959 0.322450 0.587165 Na\n0.822450 0.769959 0.087165 Na\n0.677550 0.730041 0.587165 Na\n0.769959 0.822450 0.912835 Na\n0.730041 0.677550 0.412835 Na\n0.162658 0.517382 0.814584 Na\n0.337342 0.982618 0.314584 Na\n0.517382 0.162658 0.185416 Na\n0.982618 0.337342 0.685416 Na\n0.837342 0.482618 0.185416 Na\n0.662658 0.017382 0.685416 Na\n0.482618 0.837342 0.814584 Na\n0.017382 0.662658 0.314584 Na\n0.847786 0.152214 0.078295 Cu\n0.652214 0.347786 0.578295 Cu\n0.152214 0.847786 0.921705 Cu\n0.347786 0.652214 0.421705 Cu\n0.828361 0.171639 0.908946 Cu\n0.671639 0.328361 0.408946 Cu\n0.171639 0.828361 0.091054 Cu\n0.328361 0.671639 0.591054 Cu\n0.499134 0.500866 0.084146 Cu\n0.000866 0.999134 0.584146 Cu\n0.500866 0.499134 0.915854 Cu\n0.999134 0.000866 0.415854 Cu\n0.981267 0.259088 0.154206 O\n0.518733 0.240912 0.654206 O\n0.259088 0.981267 0.845794 O\n0.240912 0.518733 0.345794 O\n0.018733 0.740912 0.845794 O\n0.481267 0.759088 0.345794 O\n0.740912 0.018733 0.154206 O\n0.759088 0.481267 0.654206 O\n0.951230 0.275543 0.993678 O\n0.548770 0.224457 0.493678 O\n0.275543 0.951230 0.006322 O\n0.224457 0.548770 0.506322 O\n0.048770 0.724457 0.006322 O\n0.451230 0.775543 0.506322 O\n0.724457 0.048770 0.993678 O\n0.775543 0.451230 0.493678 O\n0.944856 0.302393 0.832002 O\n0.555144 0.197607 0.332002 O\n0.302393 0.944856 0.167998 O\n0.197607 0.555144 0.667998 O\n0.055144 0.697607 0.167998 O\n0.444856 0.802393 0.667998 O\n0.697607 0.055144 0.832002 O\n0.802393 0.444856 0.332002 O\n0.384514 0.384514 0.000000 O\n0.115486 0.115486 0.500000 O\n0.615486 0.615486 0.000000 O\n0.884514 0.884514 0.500000 O\n0.372035 0.388685 0.161151 O\n0.127965 0.111315 0.661151 O\n0.388685 0.372035 0.838849 O\n0.111315 0.127965 0.338849 O\n0.627965 0.611315 0.838849 O\n0.872035 0.888685 0.338849 O\n0.611315 0.627965 0.161151 O\n0.888685 0.872035 0.661151 O\n","nsites":84,"nelements":3,"elements":["Na","Cu","O"],"chemical_system":"Cu-Na-O","density":3.2385184990229767,"density_atomic":0.07562852302058523,"volume":1110.692059623274,"volume_molar":7.962790385792461,"formula_full":"Na36 Cu12 O36","formula_reduced":"Na3CuO3","formula_anonymous":"AB3C3","energy":-396.8948878600001,"energy_per_atom":-4.724939141190477,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-372.16288786,"band_gap":0.3125,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0234101,"is_theoretical":false,"updated_at":"2021-11-28T01:34:42.003000Z","spacegroup":64}]}