{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=nelements&page=12174","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=nelements&page=12172","results":[{"id":"mp-695946","created_at":"2022-09-04T14:41:34.631067Z","structure_string":"Ni1 H16 C4 S4 N8 Cl2\n1.0\n-4.848866 4.848866 4.519418\n4.848866 -4.848866 4.519418\n4.848866 4.848866 -4.519418\nNi H C S N Cl\n1 16 4 4 8 2\ndirect\n0.000432 0.000432 0.000000 Ni\n0.545635 0.886228 0.351644 H\n0.534584 0.193991 0.648356 H\n0.886228 0.534584 0.340593 H\n0.193991 0.545635 0.659407 H\n0.393565 0.621173 0.216236 H\n0.404937 0.177329 0.783764 H\n0.621173 0.404937 0.227608 H\n0.177329 0.393565 0.772392 H\n0.039543 0.459358 0.019921 H\n0.439438 0.019622 0.980079 H\n0.459358 0.439438 0.419815 H\n0.019622 0.039543 0.580185 H\n0.944743 0.613541 0.993126 H\n0.620415 0.951617 0.006874 H\n0.613541 0.620415 0.668799 H\n0.951617 0.944743 0.331201 H\n0.246716 0.769446 0.175152 C\n0.594294 0.071564 0.824848 C\n0.769446 0.594294 0.522730 C\n0.071564 0.246716 0.477270 C\n0.280407 0.001998 0.220392 S\n0.781606 0.060015 0.779608 S\n0.001998 0.781606 0.721591 S\n0.060015 0.280407 0.278409 S\n0.405718 0.757831 0.261280 N\n0.496551 0.144438 0.738720 N\n0.757831 0.496551 0.352112 N\n0.144438 0.405718 0.647888 N\n0.064787 0.600409 0.054156 N\n0.546253 0.010631 0.945844 N\n0.600409 0.546253 0.535622 N\n0.010631 0.064787 0.464378 N\n0.733500 0.733500 0.000000 Cl\n0.281281 0.281281 0.000000 Cl\n","nsites":35,"nelements":6,"elements":["Ni","H","C","S","N","Cl"],"chemical_system":"C-Cl-H-N-Ni-S","density":1.6958945641334642,"density_atomic":0.08234650611853206,"volume":425.03321209062517,"volume_molar":7.313170945384797,"formula_full":"Ni1 H16 C4 S4 N8 Cl2","formula_reduced":"NiH16C4S4(N4Cl)2","formula_anonymous":"AB2C4D4E8F16","energy":-199.74791063,"energy_per_atom":-5.707083160857143,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-193.61991063,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.9999639,"is_theoretical":false,"updated_at":"2021-11-28T01:35:30.095000Z","spacegroup":79},{"id":"mp-543032","created_at":"2022-09-04T14:41:28.426506Z","structure_string":"Nd2 H36 C6 S6 O36 F18\n1.0\n7.041271 -12.195840 0.000000\n7.041271 12.195840 0.000000\n0.000000 0.000000 7.373347\nNd H C S O F\n2 36 6 6 36 18\ndirect\n0.333333 0.666667 0.750000 Nd\n0.666667 0.333333 0.250000 Nd\n0.364506 0.870742 0.536123 H\n0.493764 0.364506 0.036123 H\n0.870742 0.506236 0.036123 H\n0.129258 0.493764 0.536123 H\n0.506236 0.635494 0.536123 H\n0.635494 0.129258 0.036123 H\n0.635494 0.129258 0.463877 H\n0.506236 0.635494 0.963877 H\n0.129258 0.493764 0.963877 H\n0.870742 0.506236 0.463877 H\n0.493764 0.364506 0.463877 H\n0.364506 0.870742 0.963877 H\n0.276856 0.770252 0.422573 H\n0.506604 0.276856 0.922573 H\n0.770252 0.493396 0.922573 H\n0.229748 0.506604 0.422573 H\n0.493396 0.723144 0.422573 H\n0.723144 0.229748 0.922573 H\n0.723144 0.229748 0.577427 H\n0.493396 0.723144 0.077427 H\n0.229748 0.506604 0.077427 H\n0.770252 0.493396 0.577427 H\n0.506604 0.276856 0.577427 H\n0.276856 0.770252 0.077427 H\n0.099484 0.646073 0.642516 H\n0.453412 0.099484 0.142516 H\n0.646073 0.546588 0.142516 H\n0.353927 0.453412 0.642516 H\n0.546588 0.900516 0.642516 H\n0.900516 0.353927 0.142516 H\n0.900516 0.353927 0.357484 H\n0.546588 0.900516 0.857484 H\n0.353927 0.453412 0.857484 H\n0.646073 0.546588 0.357484 H\n0.453412 0.099484 0.357484 H\n0.099484 0.646073 0.857484 H\n0.776953 0.771442 0.750000 C\n0.005511 0.776953 0.250000 C\n0.771442 0.994489 0.250000 C\n0.228558 0.005511 0.750000 C\n0.994489 0.223047 0.750000 C\n0.223047 0.228558 0.250000 C\n0.679313 0.620137 0.750000 S\n0.059176 0.679313 0.250000 S\n0.620137 0.940824 0.250000 S\n0.379863 0.059176 0.750000 S\n0.940824 0.320687 0.750000 S\n0.320687 0.379863 0.250000 S\n0.337949 0.793010 0.508829 O\n0.544939 0.337949 0.008829 O\n0.793010 0.455061 0.008829 O\n0.206990 0.544939 0.508829 O\n0.455061 0.662051 0.508829 O\n0.662051 0.206990 0.008829 O\n0.662051 0.206990 0.491171 O\n0.455061 0.662051 0.991171 O\n0.206990 0.544939 0.991171 O\n0.793010 0.455061 0.491171 O\n0.544939 0.337949 0.491171 O\n0.337949 0.793010 0.991171 O\n0.143845 0.653703 0.750000 O\n0.490142 0.143845 0.250000 O\n0.653703 0.509858 0.250000 O\n0.346297 0.490142 0.750000 O\n0.509858 0.856155 0.750000 O\n0.856155 0.346297 0.250000 O\n0.616418 0.600772 0.582296 O\n0.015647 0.616418 0.082296 O\n0.600772 0.984353 0.082296 O\n0.399228 0.015647 0.582296 O\n0.984353 0.383582 0.582296 O\n0.383582 0.399228 0.082296 O\n0.383582 0.399228 0.417704 O\n0.984353 0.383582 0.917704 O\n0.399228 0.015647 0.917704 O\n0.600772 0.984353 0.417704 O\n0.015647 0.616418 0.417704 O\n0.616418 0.600772 0.917704 O\n0.750638 0.571894 0.750000 O\n0.178744 0.750638 0.250000 O\n0.571894 0.821256 0.250000 O\n0.428106 0.178744 0.750000 O\n0.821256 0.249362 0.750000 O\n0.249362 0.428106 0.250000 O\n0.719516 0.825018 0.750000 F\n0.894498 0.719516 0.250000 F\n0.825018 0.105502 0.250000 F\n0.174982 0.894498 0.750000 F\n0.105502 0.280484 0.750000 F\n0.280484 0.174982 0.250000 F\n0.841208 0.800797 0.601028 F\n0.040410 0.841208 0.101028 F\n0.800797 0.959590 0.101028 F\n0.199203 0.040410 0.601028 F\n0.959590 0.158792 0.601028 F\n0.158792 0.199203 0.101028 F\n0.158792 0.199203 0.398972 F\n0.959590 0.158792 0.898972 F\n0.199203 0.040410 0.898972 F\n0.800797 0.959590 0.398972 F\n0.040410 0.841208 0.398972 F\n0.841208 0.800797 0.898972 F\n","nsites":104,"nelements":6,"elements":["Nd","H","C","S","O","F"],"chemical_system":"C-F-H-Nd-O-S","density":1.9763094975343678,"density_atomic":0.08212509654755384,"volume":1266.3607639082613,"volume_molar":7.3328872819198825,"formula_full":"Nd2 H36 C6 S6 O36 F18","formula_reduced":"NdH18C3S3(O2F)9","formula_anonymous":"AB3C3D9E18F18","energy":-597.18811176,"energy_per_atom":-5.742193382307692,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-564.14011176,"band_gap":6.0476,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":1.83e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:35:25.507000Z","spacegroup":176},{"id":"mp-1205268","created_at":"2022-09-04T14:41:51.186341Z","structure_string":"Na12 Ni6 B18 P12 H6 O76\n1.0\n5.906027 -10.229539 0.000000\n5.906027 10.229539 0.000000\n0.000000 0.000000 12.198981\nNa Ni B P H O\n12 6 18 12 6 76\ndirect\n0.719257 0.701596 0.028806 Na\n0.298404 0.017661 0.028806 Na\n0.982339 0.280743 0.028806 Na\n0.280743 0.298404 0.528806 Na\n0.701596 0.982339 0.528806 Na\n0.017661 0.719257 0.528806 Na\n0.666667 0.333333 0.380875 Na\n0.333333 0.666667 0.880875 Na\n0.333333 0.666667 0.373019 Na\n0.666667 0.333333 0.873019 Na\n0.000000 0.000000 0.985301 Na\n0.000000 0.000000 0.485301 Na\n0.997173 0.501083 0.281082 Ni\n0.498917 0.496090 0.281082 Ni\n0.503910 0.002827 0.281082 Ni\n0.002827 0.498917 0.781082 Ni\n0.501083 0.503910 0.781082 Ni\n0.496090 0.997173 0.781082 Ni\n0.038182 0.749251 0.132256 B\n0.250749 0.288931 0.132256 B\n0.711069 0.961818 0.132256 B\n0.961818 0.250749 0.632256 B\n0.749251 0.711069 0.632256 B\n0.288931 0.038182 0.632256 B\n0.296146 0.043107 0.430533 B\n0.956893 0.253039 0.430533 B\n0.746961 0.703854 0.430533 B\n0.703854 0.956893 0.930533 B\n0.043107 0.746961 0.930533 B\n0.253039 0.296146 0.930533 B\n0.088176 0.593432 0.035455 B\n0.406568 0.494744 0.035455 B\n0.505256 0.911824 0.035455 B\n0.911824 0.406568 0.535455 B\n0.593432 0.505256 0.535455 B\n0.494744 0.088176 0.535455 B\n0.187547 0.807469 0.316152 P\n0.192531 0.380079 0.316152 P\n0.619921 0.812453 0.316152 P\n0.812453 0.192531 0.816152 P\n0.807469 0.619921 0.816152 P\n0.380079 0.187547 0.816152 P\n0.813980 0.196860 0.242306 P\n0.803140 0.617120 0.242306 P\n0.382880 0.186020 0.242306 P\n0.186020 0.803140 0.742306 P\n0.196860 0.382880 0.742306 P\n0.617120 0.813980 0.742306 P\n0.164997 0.505866 0.117052 H\n0.494134 0.659131 0.117052 H\n0.340869 0.835003 0.117052 H\n0.835003 0.494134 0.617052 H\n0.505866 0.340869 0.617052 H\n0.659131 0.164997 0.617052 H\n0.113941 0.836846 0.223449 O\n0.163154 0.277096 0.223449 O\n0.722904 0.886059 0.223449 O\n0.886059 0.163154 0.723449 O\n0.836846 0.722904 0.723449 O\n0.277096 0.113941 0.723449 O\n0.805973 0.103017 0.147807 O\n0.896983 0.702956 0.147807 O\n0.297044 0.194027 0.147807 O\n0.194027 0.896983 0.647807 O\n0.103017 0.297044 0.647807 O\n0.702956 0.805973 0.647807 O\n0.201604 0.900873 0.412897 O\n0.099127 0.300731 0.412897 O\n0.699269 0.798396 0.412897 O\n0.798396 0.099127 0.912897 O\n0.900873 0.699269 0.912897 O\n0.300731 0.201604 0.912897 O\n0.882223 0.165946 0.340003 O\n0.834054 0.716277 0.340003 O\n0.283723 0.117777 0.340003 O\n0.117777 0.834054 0.840003 O\n0.165946 0.283723 0.840003 O\n0.716277 0.882223 0.840003 O\n0.059119 0.633035 0.132351 O\n0.366965 0.426084 0.132351 O\n0.573916 0.940881 0.132351 O\n0.940881 0.366965 0.632351 O\n0.633035 0.573916 0.632351 O\n0.426084 0.059119 0.632351 O\n0.935389 0.369673 0.434519 O\n0.630327 0.565715 0.434519 O\n0.434285 0.064611 0.434519 O\n0.064611 0.630327 0.934519 O\n0.369673 0.434285 0.934519 O\n0.565715 0.935389 0.934519 O\n0.105669 0.670660 0.366124 O\n0.329340 0.435009 0.366124 O\n0.564991 0.894331 0.366124 O\n0.894331 0.329340 0.866124 O\n0.670660 0.564991 0.866124 O\n0.435009 0.105669 0.866124 O\n0.903691 0.333354 0.194822 O\n0.666646 0.570338 0.194822 O\n0.429662 0.096309 0.194822 O\n0.096309 0.666646 0.694822 O\n0.333354 0.429662 0.694822 O\n0.570338 0.903691 0.694822 O\n0.081763 0.821720 0.030901 O\n0.178280 0.260043 0.030901 O\n0.739957 0.918237 0.030901 O\n0.918237 0.178280 0.530901 O\n0.821720 0.739957 0.530901 O\n0.260043 0.081763 0.530901 O\n0.320631 0.832458 0.273128 O\n0.167542 0.488173 0.273128 O\n0.511827 0.679369 0.273128 O\n0.679369 0.167542 0.773128 O\n0.832458 0.511827 0.773128 O\n0.488173 0.320631 0.773128 O\n0.829477 0.509811 0.281041 O\n0.490189 0.319666 0.281041 O\n0.680334 0.170523 0.281041 O\n0.170523 0.490189 0.781041 O\n0.509811 0.680334 0.781041 O\n0.319666 0.829477 0.781041 O\n0.145377 0.515756 0.039622 O\n0.484244 0.629620 0.039622 O\n0.370380 0.854623 0.039622 O\n0.854623 0.484244 0.539622 O\n0.515756 0.370380 0.539622 O\n0.629620 0.145377 0.539622 O\n0.666667 0.333333 0.077020 O\n0.333333 0.666667 0.577020 O\n0.000000 0.000000 0.782504 O\n0.000000 0.000000 0.282504 O\n","nsites":130,"nelements":6,"elements":["Na","Ni","B","P","H","O"],"chemical_system":"B-H-Na-Ni-O-P","density":2.722068256456963,"density_atomic":0.08819385195646784,"volume":1474.0256504973559,"volume_molar":6.828299962419723,"formula_full":"Na12 Ni6 B18 P12 H6 O76","formula_reduced":"Na6Ni3B9P6H3O38","formula_anonymous":"A3B3C6D6E9F38","energy":-941.25424182,"energy_per_atom":-7.2404172447692305,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-873.79624182,"band_gap":0.7654,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":19.7901143,"is_theoretical":false,"updated_at":"2021-11-28T01:35:29.118000Z","spacegroup":173},{"id":"mp-1233800","created_at":"2022-09-04T14:41:29.215968Z","structure_string":"Ca1 Cu2 B2 H8 Cl2 O8\n1.0\n0.000446 -0.001303 6.144028\n6.326404 -0.001797 0.000475\n-0.001798 6.340311 -0.001385\nCa Cu B H Cl O\n1 2 2 8 2 8\ndirect\n0.999913 0.000287 0.000540 Ca\n0.724567 0.000035 0.500147 Cu\n0.274927 0.500154 0.999929 Cu\n0.500072 0.500007 0.500021 B\n0.500101 0.999956 0.999953 B\n0.736130 0.620672 0.305548 H\n0.736126 0.379300 0.694679 H\n0.414537 0.202584 0.765727 H\n0.414714 0.797407 0.234163 H\n0.264062 0.305131 0.379390 H\n0.264049 0.694961 0.620472 H\n0.585240 0.765655 0.797091 H\n0.584882 0.234307 0.202986 H\n0.090759 0.000105 0.499283 Cl\n0.909139 0.499641 0.000009 Cl\n0.650458 0.101518 0.151588 O\n0.650736 0.898541 0.848548 O\n0.368525 0.590211 0.674320 O\n0.368493 0.409819 0.325632 O\n0.349377 0.151689 0.898609 O\n0.349600 0.848017 0.101225 O\n0.631798 0.674655 0.410107 O\n0.631792 0.325345 0.590033 O\n","nsites":23,"nelements":6,"elements":["Ca","Cu","B","H","Cl","O"],"chemical_system":"B-Ca-Cl-Cu-H-O","density":2.6665932987245338,"density_atomic":0.09332698244599655,"volume":246.44534085636914,"volume_molar":6.452732749057539,"formula_full":"Ca1 Cu2 B2 H8 Cl2 O8","formula_reduced":"CaCu2B2H8(ClO4)2","formula_anonymous":"AB2C2D2E8F8","energy":-131.6933826,"energy_per_atom":-5.725799243478261,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-124.9693826,"band_gap":1.4312,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:35:23.217000Z","spacegroup":81},{"id":"mp-1234654","created_at":"2022-09-04T14:41:35.346376Z","structure_string":"Mg1 V3 Co1 Sn2 P6 O24\n1.0\n9.701720 0.677352 0.480651\n4.231710 -7.375435 0.033528\n4.231893 -2.438421 -6.914355\nMg V Co Sn P O\n1 3 1 2 6 24\ndirect\n0.677037 0.443345 0.449171 Mg\n0.017296 0.661256 0.665025 V\n0.462705 0.846134 0.843512 V\n0.998475 0.330618 0.336209 V\n0.520867 0.160382 0.151817 Co\n0.912495 0.032040 0.029242 Sn\n0.365155 0.542503 0.538944 Sn\n0.262760 0.242526 0.530825 P\n0.261033 0.960372 0.243563 P\n0.263209 0.532636 0.958384 P\n0.754097 0.466466 0.035197 P\n0.756410 0.030669 0.750397 P\n0.758743 0.748085 0.464233 P\n0.107397 0.126461 0.246190 O\n0.116105 0.512959 0.131414 O\n0.111135 0.235543 0.519477 O\n0.318698 0.070441 0.692982 O\n0.394550 0.289857 0.345100 O\n0.196713 0.424984 0.589733 O\n0.313963 0.922528 0.065765 O\n0.199254 0.782234 0.423130 O\n0.609533 0.635946 0.015270 O\n0.198187 0.590468 0.781560 O\n0.725282 0.291482 0.053892 O\n0.615754 0.006833 0.740094 O\n0.393223 0.967936 0.288633 O\n0.318910 0.694438 0.914366 O\n0.806063 0.420122 0.206432 O\n0.398979 0.351476 0.957009 O\n0.807416 0.202405 0.575525 O\n0.721925 0.053376 0.936671 O\n0.816282 0.569613 0.417907 O\n0.611718 0.738351 0.633275 O\n0.727489 0.930403 0.289229 O\n0.908508 0.746317 0.493912 O\n0.909772 0.492153 0.862274 O\n0.912865 0.860708 0.745519 O\n","nsites":37,"nelements":6,"elements":["Mg","V","Co","Sn","P","O"],"chemical_system":"Co-Mg-O-P-Sn-V","density":3.2967606118620982,"density_atomic":0.07040869719515487,"volume":525.5032613008799,"volume_molar":8.553120565926918,"formula_full":"Mg1 V3 Co1 Sn2 P6 O24","formula_reduced":"MgV3CoSn2(PO4)6","formula_anonymous":"ABC2D3E6F24","energy":-286.71849348,"energy_per_atom":-7.749148472432433,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-263.49249348,"band_gap":0.6647000000000003,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.0000006,"is_theoretical":true,"updated_at":"2021-11-28T01:35:26.252000Z","spacegroup":1},{"id":"mp-772419","created_at":"2022-09-04T14:48:17.724899Z","structure_string":"Na2 Li10 Mn4 P4 C4 O28\n1.0\n6.632986 0.000000 0.000000\n-0.065817 8.653266 0.000000\n-0.002328 -0.272447 9.983782\nNa Li Mn P C O\n2 10 4 4 4 28\ndirect\n0.255121 0.085005 0.621634 Na\n0.997612 0.250806 0.876931 Na\n0.254684 0.077594 0.125310 Li\n0.018606 0.263651 0.379528 Li\n0.479779 0.265244 0.382125 Li\n0.481030 0.266677 0.886763 Li\n0.517187 0.739156 0.116955 Li\n0.982910 0.739500 0.115927 Li\n0.518965 0.734352 0.615386 Li\n0.981355 0.734901 0.615535 Li\n0.749312 0.916581 0.373477 Li\n0.741898 0.913893 0.876382 Li\n0.746370 0.356224 0.115704 Mn\n0.749068 0.358136 0.609615 Mn\n0.250531 0.645821 0.385475 Mn\n0.249369 0.645549 0.890218 Mn\n0.249759 0.405498 0.150698 P\n0.254580 0.415353 0.645546 P\n0.750440 0.593441 0.351817 P\n0.745180 0.595958 0.854610 P\n0.749196 0.041900 0.135206 C\n0.748368 0.041918 0.632832 C\n0.250211 0.951695 0.360357 C\n0.258937 0.953719 0.869957 C\n0.248481 0.101562 0.347474 O\n0.278499 0.100885 0.852413 O\n0.750151 0.088458 0.012746 O\n0.749491 0.088935 0.510856 O\n0.746300 0.141134 0.235020 O\n0.745248 0.142345 0.732324 O\n0.061049 0.312353 0.104409 O\n0.431224 0.309486 0.097281 O\n0.064582 0.322101 0.598391 O\n0.435482 0.323172 0.586561 O\n0.254842 0.413535 0.307648 O\n0.750857 0.422456 0.397488 O\n0.266901 0.418830 0.801773 O\n0.732210 0.427523 0.903995 O\n0.252229 0.575102 0.101911 O\n0.749732 0.587530 0.195067 O\n0.251058 0.585516 0.599915 O\n0.748738 0.587061 0.697634 O\n0.566976 0.687302 0.404675 O\n0.935142 0.687683 0.405028 O\n0.565900 0.697338 0.904290 O\n0.933908 0.685297 0.907957 O\n0.250598 0.862295 0.253469 O\n0.247835 0.858381 0.767186 O\n0.251785 0.890340 0.476762 O\n0.249455 0.901241 0.990589 O\n0.750654 0.894572 0.160385 O\n0.750208 0.894999 0.658767 O\n","nsites":52,"nelements":6,"elements":["Na","Li","Mn","P","C","O"],"chemical_system":"C-Li-Mn-Na-O-P","density":2.7675583593416024,"density_atomic":0.09074425082003061,"volume":573.0390579027369,"volume_molar":6.636388207053984,"formula_full":"Na2 Li10 Mn4 P4 C4 O28","formula_reduced":"NaLi5Mn2P2(CO7)2","formula_anonymous":"AB2C2D2E5F14","energy":-380.04710994,"energy_per_atom":-7.308598268076922,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-354.13910994,"band_gap":3.5457,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":20.0042283,"is_theoretical":true,"updated_at":"2021-11-28T01:38:54.201000Z","spacegroup":1},{"id":"mp-705635","created_at":"2022-09-04T14:48:11.913113Z","structure_string":"Na6 Ca2 Al6 Si6 C2 O30\n1.0\n6.277011 -10.872103 0.000000\n6.277011 10.872103 0.000000\n0.000000 0.000000 5.739061\nNa Ca Al Si C O\n6 2 6 6 2 30\ndirect\n0.969971 0.481982 0.692699 Na\n0.030029 0.518018 0.192699 Na\n0.518018 0.487990 0.692699 Na\n0.481982 0.512010 0.192699 Na\n0.487990 0.969971 0.192699 Na\n0.512010 0.030029 0.692699 Na\n0.333333 0.666667 0.664310 Ca\n0.666667 0.333333 0.164310 Ca\n0.004024 0.741044 0.220099 Al\n0.262980 0.004024 0.720099 Al\n0.741044 0.737020 0.720099 Al\n0.258956 0.262980 0.220099 Al\n0.737020 0.995976 0.220099 Al\n0.995976 0.258956 0.720099 Al\n0.269494 0.003359 0.220580 Si\n0.266134 0.269494 0.720580 Si\n0.003359 0.733866 0.720580 Si\n0.996641 0.266134 0.220580 Si\n0.733866 0.730506 0.220580 Si\n0.730506 0.996641 0.720580 Si\n0.333333 0.666667 0.277452 C\n0.666667 0.333333 0.777452 C\n0.626395 0.217064 0.804416 O\n0.409331 0.626395 0.304416 O\n0.648471 0.990645 0.959136 O\n0.653450 0.000116 0.479974 O\n0.733019 0.869806 0.716036 O\n0.746921 0.863940 0.226524 O\n0.869806 0.136787 0.216036 O\n0.653334 0.653450 0.979974 O\n0.657826 0.648471 0.459136 O\n0.863940 0.117019 0.726524 O\n0.990645 0.342174 0.459136 O\n0.000116 0.346666 0.979974 O\n0.217064 0.590669 0.304416 O\n0.882981 0.746921 0.726524 O\n0.863213 0.733019 0.216036 O\n0.136787 0.266981 0.716036 O\n0.117019 0.253079 0.226524 O\n0.782936 0.409331 0.804416 O\n0.999884 0.653334 0.479974 O\n0.009355 0.657826 0.959136 O\n0.136060 0.882981 0.226524 O\n0.342174 0.351529 0.959136 O\n0.346666 0.346550 0.479974 O\n0.130194 0.863213 0.716036 O\n0.253079 0.136060 0.726524 O\n0.266981 0.130194 0.216036 O\n0.346550 0.999884 0.979974 O\n0.351529 0.009355 0.459136 O\n0.590669 0.373605 0.804416 O\n0.373605 0.782936 0.304416 O\n","nsites":52,"nelements":6,"elements":["Na","Ca","Al","Si","C","O"],"chemical_system":"Al-C-Ca-Na-O-Si","density":2.231176975549979,"density_atomic":0.06638440380638665,"volume":783.3165174106337,"volume_molar":9.071619860538128,"formula_full":"Na6 Ca2 Al6 Si6 C2 O30","formula_reduced":"Na3CaAl3Si3CO15","formula_anonymous":"ABC3D3E3F15","energy":-376.04762564,"energy_per_atom":-7.231685108461538,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-355.43762564,"band_gap":0.8134000000000001,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:38:35.420000Z","spacegroup":173},{"id":"mp-1221120","created_at":"2022-09-04T14:48:13.578503Z","structure_string":"Na1 Ca3 Sc1 Zn3 Si8 O24\n1.0\n9.097094 0.000000 0.000000\n0.000000 5.332143 0.000000\n0.000000 2.559551 9.561843\nNa Ca Sc Zn Si O\n1 3 1 3 8 24\ndirect\n0.803540 0.500000 0.500000 Na\n0.295697 0.000000 0.000000 Ca\n0.196962 0.000000 0.500000 Ca\n0.704032 0.500000 0.000000 Ca\n0.603321 0.000000 0.500000 Sc\n0.400500 0.500000 0.500000 Zn\n0.904832 0.000000 0.000000 Zn\n0.094459 0.500000 0.000000 Zn\n0.090122 0.694245 0.287619 Si\n0.592177 0.195700 0.787085 Si\n0.090122 0.305755 0.712381 Si\n0.592177 0.804300 0.212915 Si\n0.909679 0.803643 0.713127 Si\n0.407999 0.305314 0.212153 Si\n0.909679 0.196357 0.286873 Si\n0.407999 0.694686 0.787847 Si\n0.088760 0.778159 0.116993 O\n0.584258 0.274769 0.617416 O\n0.088760 0.221841 0.883007 O\n0.584258 0.725231 0.382584 O\n0.910007 0.720775 0.883233 O\n0.413934 0.218549 0.382940 O\n0.910007 0.279225 0.116767 O\n0.413934 0.781451 0.617060 O\n0.246778 0.710345 0.361334 O\n0.746907 0.211251 0.861796 O\n0.246778 0.289655 0.638666 O\n0.746907 0.788749 0.138204 O\n0.751392 0.797528 0.639995 O\n0.252422 0.288937 0.138808 O\n0.751392 0.202472 0.360005 O\n0.252422 0.711063 0.861192 O\n0.018057 0.397648 0.348839 O\n0.516510 0.899445 0.850008 O\n0.018057 0.602352 0.651161 O\n0.516510 0.100555 0.149992 O\n0.985929 0.096118 0.650980 O\n0.483397 0.599516 0.150579 O\n0.985929 0.903882 0.349020 O\n0.483397 0.400484 0.849421 O\n","nsites":40,"nelements":6,"elements":["Na","Ca","Sc","Zn","Si","O"],"chemical_system":"Ca-Na-O-Sc-Si-Zn","density":3.555376748592973,"density_atomic":0.08624102557221511,"volume":463.8163766559739,"volume_molar":6.982918767538632,"formula_full":"Na1 Ca3 Sc1 Zn3 Si8 O24","formula_reduced":"NaCa3ScZn3(SiO3)8","formula_anonymous":"ABC3D3E8F24","energy":-303.76923276,"energy_per_atom":-7.594230819000001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-287.28123276,"band_gap":4.2891,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0007557,"is_theoretical":true,"updated_at":"2021-11-28T01:38:37.502000Z","spacegroup":3},{"id":"mp-1202406","created_at":"2022-09-04T14:48:14.813572Z","structure_string":"Ba6 Na2 Ca2 Y2 C12 O42\n1.0\n4.666029 8.165409 0.000000\n-4.666029 8.165409 0.000000\n0.000000 4.876043 13.400281\nBa Na Ca Y C O\n6 2 2 2 12 42\ndirect\n0.152462 0.979699 0.292631 Ba\n0.979699 0.152462 0.792631 Ba\n0.466522 0.308278 0.305145 Ba\n0.308278 0.466522 0.805145 Ba\n0.807489 0.614668 0.335229 Ba\n0.614668 0.807489 0.835229 Ba\n0.085904 0.228736 0.503602 Na\n0.228736 0.085904 0.003602 Na\n0.751394 0.918597 0.485091 Ca\n0.918597 0.751394 0.985091 Ca\n0.409183 0.581440 0.504054 Y\n0.581440 0.409183 0.004054 Y\n0.778858 0.279846 0.388405 C\n0.279846 0.778858 0.888405 C\n0.454325 0.942716 0.379615 C\n0.942716 0.454325 0.879615 C\n0.121325 0.616132 0.386561 C\n0.616132 0.121325 0.886561 C\n0.169855 0.862294 0.596256 C\n0.862294 0.169855 0.096256 C\n0.690157 0.455430 0.600653 C\n0.455430 0.690157 0.100653 C\n0.289664 0.327801 0.589702 C\n0.327801 0.289664 0.089702 C\n0.775441 0.144297 0.387162 O\n0.144297 0.775441 0.887162 O\n0.917980 0.276785 0.386600 O\n0.276785 0.917980 0.886600 O\n0.640072 0.422713 0.385575 O\n0.422713 0.640072 0.885575 O\n0.319659 0.082246 0.372419 O\n0.082246 0.319659 0.872419 O\n0.461803 0.802836 0.373373 O\n0.802836 0.461803 0.873373 O\n0.590833 0.939389 0.388304 O\n0.939389 0.590833 0.888304 O\n0.981791 0.756854 0.384809 O\n0.756854 0.981791 0.884809 O\n0.260968 0.620457 0.379537 O\n0.620457 0.260968 0.879537 O\n0.121253 0.478165 0.389795 O\n0.478165 0.121253 0.889795 O\n0.282395 0.730474 0.643434 O\n0.730474 0.282395 0.143434 O\n0.163031 0.848230 0.509613 O\n0.848230 0.163031 0.009613 O\n0.076287 0.998121 0.630826 O\n0.998121 0.076287 0.130826 O\n0.654858 0.589276 0.530083 O\n0.589276 0.654858 0.030083 O\n0.576482 0.403462 0.634057 O\n0.403462 0.576482 0.134057 O\n0.829227 0.379651 0.631677 O\n0.379651 0.829227 0.131677 O\n0.408698 0.304102 0.512310 O\n0.304102 0.408698 0.012310 O\n0.246722 0.454368 0.630704 O\n0.454368 0.246722 0.130704 O\n0.215356 0.236522 0.623109 O\n0.236522 0.215356 0.123109 O\n0.764810 0.947104 0.658136 O\n0.947104 0.764810 0.158136 O\n0.879864 0.794311 0.633409 O\n0.794311 0.879864 0.133409 O\n0.604356 0.992539 0.643405 O\n0.992539 0.604356 0.143405 O\n","nsites":66,"nelements":6,"elements":["Ba","Na","Ca","Y","C","O"],"chemical_system":"Ba-C-Ca-Na-O-Y","density":3.161395704671166,"density_atomic":0.06463602757860303,"volume":1021.1023553348521,"volume_molar":9.317003203324266,"formula_full":"Ba6 Na2 Ca2 Y2 C12 O42","formula_reduced":"Ba3NaCaY(C2O7)3","formula_anonymous":"ABCD3E6F21","energy":-477.14976987,"energy_per_atom":-7.229541967727273,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-477.14976987,"band_gap":0.0001999999999999,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.0010599,"is_theoretical":true,"updated_at":"2021-11-28T01:38:48.355000Z","spacegroup":9},{"id":"mp-1177881","created_at":"2022-09-04T14:48:18.072185Z","structure_string":"Li6 Mn3 V3 P6 H6 O30\n1.0\n5.473235 0.000000 0.000000\n-2.101104 7.012659 0.000000\n-0.892479 -1.354118 14.244397\nLi Mn V P H O\n6 3 3 6 6 30\ndirect\n0.688427 0.259129 0.081532 Li\n0.648722 0.072716 0.251440 Li\n0.351278 0.927284 0.748560 Li\n0.311573 0.740871 0.918468 Li\n0.019427 0.586588 0.416127 Li\n0.980573 0.413412 0.583873 Li\n0.832883 0.334308 0.833460 Mn\n0.500000 0.500000 0.500000 Mn\n0.167117 0.665692 0.166540 Mn\n0.831394 0.833444 0.833485 V\n0.500000 0.000000 0.500000 V\n0.168606 0.166556 0.166515 V\n0.642794 0.508423 0.275526 P\n0.691376 0.824697 0.058139 P\n0.308624 0.175303 0.941861 P\n0.357206 0.491577 0.724474 P\n0.972348 0.842834 0.606888 P\n0.027652 0.157166 0.393112 P\n0.776369 0.055699 0.713612 H\n0.554360 0.286830 0.619588 H\n0.223631 0.944301 0.286388 H\n0.445640 0.713170 0.380412 H\n0.111124 0.387084 0.045873 H\n0.888876 0.612916 0.954127 H\n0.694860 0.886600 0.956561 O\n0.790888 0.009347 0.128811 O\n0.796055 0.971868 0.591344 O\n0.739859 0.046647 0.398313 O\n0.732844 0.058115 0.780134 O\n0.598615 0.273088 0.933921 O\n0.544539 0.324379 0.203922 O\n0.638701 0.444656 0.376541 O\n0.601626 0.285732 0.553166 O\n0.209112 0.990653 0.871189 O\n0.305140 0.113400 0.043439 O\n0.267156 0.941885 0.219866 O\n0.519782 0.354980 0.736727 O\n0.480218 0.645020 0.263273 O\n0.260141 0.953353 0.601687 O\n0.401385 0.726912 0.066079 O\n0.203945 0.028132 0.408656 O\n0.146084 0.312018 0.929798 O\n0.398374 0.714268 0.446834 O\n0.361299 0.555344 0.623459 O\n0.455461 0.675621 0.796078 O\n0.068602 0.390576 0.112902 O\n0.035044 0.214135 0.290478 O\n0.107310 0.339418 0.462504 O\n0.066983 0.393706 0.732934 O\n0.931398 0.609424 0.887098 O\n0.933017 0.606294 0.267066 O\n0.853916 0.687982 0.070202 O\n0.892690 0.660582 0.537496 O\n0.964956 0.785865 0.709522 O\n","nsites":54,"nelements":6,"elements":["Li","Mn","V","P","H","O"],"chemical_system":"H-Li-Mn-O-P-V","density":3.1318643363701946,"density_atomic":0.09876950422786719,"volume":546.7274582589657,"volume_molar":6.097166131467622,"formula_full":"Li6 Mn3 V3 P6 H6 O30","formula_reduced":"Li2MnVP2(HO5)2","formula_anonymous":"ABC2D2E2F10","energy":-397.36139378,"energy_per_atom":-7.358544329259259,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-366.64739378,"band_gap":0.916,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":18.0004976,"is_theoretical":true,"updated_at":"2021-11-28T01:38:46.445000Z","spacegroup":2},{"id":"mp-1177625","created_at":"2022-09-04T14:48:11.988384Z","structure_string":"Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n6.090642 0.000000 0.000000\n0.000000 10.456629 0.000000\n0.000000 0.016606 14.298539\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.749890 0.998129 0.667267 Li\n0.249791 0.000523 0.999659 Li\n0.750209 0.000523 0.999659 Li\n0.250358 0.998724 0.333206 Li\n0.749642 0.998724 0.333206 Li\n0.250110 0.998129 0.667267 Li\n0.249894 0.502063 0.500687 Li\n0.750106 0.502063 0.500687 Li\n0.250673 0.501008 0.166845 Li\n0.749327 0.501008 0.166845 Li\n0.249164 0.500417 0.832957 Li\n0.750836 0.500417 0.832957 Li\n0.000000 0.218979 0.493580 Mn\n0.500000 0.281209 0.660419 Mn\n0.500000 0.280656 0.326112 Mn\n0.000000 0.719669 0.006855 Mn\n0.000000 0.218361 0.159436 Fe\n0.000000 0.218279 0.825232 Fe\n0.500000 0.280413 0.991838 Fe\n0.000000 0.719919 0.341545 Fe\n0.000000 0.723641 0.674407 Co\n0.500000 0.777639 0.839846 Co\n0.500000 0.780803 0.506476 Co\n0.500000 0.781651 0.172675 Co\n0.500000 0.091555 0.807350 P\n0.500000 0.092184 0.138273 P\n0.500000 0.090130 0.472404 P\n0.000000 0.408014 0.304314 P\n0.000000 0.409410 0.639641 P\n0.000000 0.403735 0.972420 P\n0.500000 0.596709 0.360947 P\n0.500000 0.594840 0.028517 P\n0.500000 0.597019 0.694193 P\n0.000000 0.906042 0.859335 P\n0.000000 0.905724 0.194575 P\n0.000000 0.902836 0.528036 P\n0.000000 0.043259 0.236238 O\n0.000000 0.039860 0.570637 O\n0.000000 0.043334 0.901167 O\n0.500000 0.093857 0.579884 O\n0.500000 0.095307 0.914769 O\n0.500000 0.095058 0.245625 O\n0.296887 0.163010 0.094039 O\n0.703113 0.163010 0.094039 O\n0.298142 0.160628 0.427619 O\n0.701858 0.160628 0.427619 O\n0.297290 0.162780 0.762849 O\n0.702710 0.162780 0.762849 O\n0.798165 0.339124 0.594319 O\n0.201835 0.339124 0.594319 O\n0.798226 0.337525 0.259557 O\n0.201774 0.337525 0.259557 O\n0.796689 0.333680 0.927895 O\n0.203311 0.333680 0.927895 O\n0.000000 0.405012 0.411942 O\n0.000000 0.401634 0.079792 O\n0.000000 0.403554 0.747163 O\n0.500000 0.459392 0.402999 O\n0.500000 0.456159 0.068036 O\n0.500000 0.459726 0.736591 O\n0.000000 0.546034 0.263444 O\n0.000000 0.541309 0.930758 O\n0.000000 0.547753 0.599682 O\n0.500000 0.599012 0.253417 O\n0.500000 0.599992 0.920746 O\n0.500000 0.598864 0.586564 O\n0.299153 0.664913 0.074454 O\n0.297826 0.667625 0.405654 O\n0.296493 0.667610 0.738495 O\n0.703507 0.667610 0.738495 O\n0.700847 0.664913 0.074454 O\n0.702174 0.667625 0.405654 O\n0.795567 0.836054 0.903073 O\n0.204433 0.836054 0.903073 O\n0.795873 0.835089 0.238579 O\n0.796531 0.831303 0.571994 O\n0.204127 0.835089 0.238579 O\n0.203469 0.831303 0.571994 O\n0.000000 0.902706 0.751584 O\n0.000000 0.903213 0.420484 O\n0.000000 0.904709 0.086893 O\n0.500000 0.954201 0.765810 O\n0.500000 0.954071 0.097486 O\n0.500000 0.952159 0.431569 O\n","nsites":84,"nelements":6,"elements":["Li","Mn","Fe","Co","P","O"],"chemical_system":"Co-Fe-Li-Mn-O-P","density":3.4679317495611977,"density_atomic":0.09224287898495082,"volume":910.6394002913155,"volume_molar":6.528569821614628,"formula_full":"Li12 Mn4 Fe4 Co4 P12 O48","formula_reduced":"Li3MnFeCo(PO4)3","formula_anonymous":"ABCD3E3F12","energy":-633.87224371,"energy_per_atom":-7.546098139404762,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-578.64824371,"band_gap":2.4151,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":48.0000004,"is_theoretical":true,"updated_at":"2021-11-28T01:38:32.550000Z","spacegroup":6},{"id":"mp-735424","created_at":"2022-09-04T14:48:12.040254Z","structure_string":"Ru4 C14 S20 N20 Cl16 O12\n1.0\n5.364672 10.311060 0.000000\n-5.364672 10.311060 0.000000\n0.000000 1.527967 16.993833\nRu C S N Cl O\n4 14 20 20 16 12\ndirect\n0.931345 0.457380 0.679743 Ru\n0.542620 0.068655 0.820257 Ru\n0.068655 0.542620 0.320257 Ru\n0.457380 0.931345 0.179743 Ru\n0.120553 0.335359 0.642607 C\n0.664641 0.879447 0.857393 C\n0.879447 0.664641 0.357393 C\n0.335359 0.120553 0.142607 C\n0.978809 0.448028 0.784411 C\n0.551972 0.021191 0.715589 C\n0.021191 0.551972 0.215589 C\n0.448028 0.978809 0.284411 C\n0.918443 0.624955 0.650055 C\n0.375045 0.081557 0.849945 C\n0.081557 0.375045 0.349945 C\n0.624955 0.918443 0.150055 C\n0.266087 0.733913 0.750000 C\n0.733913 0.266087 0.250000 C\n0.472320 0.374081 0.070802 S\n0.625919 0.527680 0.429198 S\n0.527680 0.625919 0.929198 S\n0.374081 0.472320 0.570802 S\n0.389684 0.632225 0.142766 S\n0.367775 0.610316 0.357234 S\n0.610316 0.367775 0.857234 S\n0.632225 0.389684 0.642766 S\n0.112015 0.851340 0.086552 S\n0.148660 0.887985 0.413448 S\n0.887985 0.148660 0.913448 S\n0.851340 0.112015 0.586552 S\n0.988499 0.766923 0.970073 S\n0.233077 0.011501 0.529927 S\n0.011501 0.233077 0.029927 S\n0.766923 0.988499 0.470073 S\n0.238352 0.456755 0.969202 S\n0.543245 0.761648 0.530798 S\n0.761648 0.543245 0.030798 S\n0.456755 0.238352 0.469202 S\n0.488401 0.470748 0.122931 N\n0.529252 0.511599 0.377069 N\n0.511599 0.529252 0.877069 N\n0.470748 0.488401 0.622931 N\n0.254317 0.702876 0.092839 N\n0.297124 0.745683 0.407161 N\n0.745683 0.297124 0.907161 N\n0.702876 0.254317 0.592839 N\n0.014959 0.849578 0.027178 N\n0.150422 0.985041 0.472822 N\n0.985041 0.150422 0.972822 N\n0.849578 0.014959 0.527178 N\n0.095487 0.605225 0.955069 N\n0.394775 0.904513 0.544931 N\n0.904513 0.394775 0.044931 N\n0.605225 0.095487 0.455069 N\n0.326812 0.463890 0.030264 N\n0.536110 0.673188 0.469736 N\n0.673188 0.536110 0.969736 N\n0.463890 0.326812 0.530264 N\n0.863681 0.457572 0.547552 Cl\n0.542428 0.136319 0.952448 Cl\n0.136319 0.542428 0.452448 Cl\n0.457572 0.863681 0.047552 Cl\n0.684632 0.611358 0.726353 Cl\n0.388642 0.315368 0.773647 Cl\n0.315368 0.388642 0.273647 Cl\n0.611358 0.684632 0.226353 Cl\n0.934568 0.246222 0.716870 Cl\n0.753778 0.065432 0.783130 Cl\n0.065432 0.753778 0.283130 Cl\n0.246222 0.934568 0.216870 Cl\n0.139162 0.795562 0.681039 Cl\n0.204438 0.860838 0.818961 Cl\n0.860838 0.204438 0.318961 Cl\n0.795562 0.139162 0.181039 Cl\n0.235095 0.259911 0.618955 O\n0.740089 0.764905 0.881045 O\n0.764905 0.740089 0.381045 O\n0.259911 0.235095 0.118955 O\n0.005126 0.438776 0.849537 O\n0.561224 0.994874 0.650463 O\n0.994874 0.561224 0.150463 O\n0.438776 0.005126 0.349537 O\n0.906834 0.728906 0.631420 O\n0.271094 0.093166 0.868580 O\n0.093166 0.271094 0.368580 O\n0.728906 0.906834 0.131420 O\n","nsites":86,"nelements":6,"elements":["Ru","C","S","N","Cl","O"],"chemical_system":"C-Cl-N-O-Ru-S","density":1.9900437393179957,"density_atomic":0.04574362960312303,"volume":1880.0432048384846,"volume_molar":13.16498234234752,"formula_full":"Ru4 C14 S20 N20 Cl16 O12","formula_reduced":"Ru2C7S10N10(Cl4O3)2","formula_anonymous":"A2B6C7D8E10F10","energy":-533.2837310699999,"energy_per_atom":-6.200973617093022,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-507.99573107,"band_gap":1.5099,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0032612,"is_theoretical":false,"updated_at":"2021-11-28T01:38:41.175000Z","spacegroup":15}]}