{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-nelements&page=24","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-nelements&page=22","results":[{"id":"mp-1215051","created_at":"2022-09-04T14:41:35.371262Z","structure_string":"Ba4 H28 C24 S8 N8 O30\n1.0\n7.022876 3.963882 -1.090938\n7.022876 -3.963882 -1.090938\n0.268948 0.000000 -22.491384\nBa H C S N O\n4 28 24 8 8 30\ndirect\n0.706987 0.968424 0.734353 Ba\n0.293013 0.031576 0.265647 Ba\n0.031576 0.293013 0.765647 Ba\n0.968424 0.706987 0.234353 Ba\n0.669135 0.216143 0.855884 H\n0.330865 0.783857 0.144116 H\n0.783857 0.330865 0.644116 H\n0.216143 0.669135 0.355884 H\n0.571126 0.621087 0.724800 H\n0.428874 0.378913 0.275200 H\n0.378913 0.428874 0.775200 H\n0.621087 0.571126 0.224800 H\n0.398464 0.437785 0.704788 H\n0.601536 0.562215 0.295212 H\n0.562215 0.601536 0.795212 H\n0.437785 0.398464 0.204788 H\n0.199121 0.839977 0.715659 H\n0.800879 0.160023 0.284341 H\n0.160023 0.800879 0.784341 H\n0.839977 0.199121 0.215659 H\n0.295823 0.219921 0.648884 H\n0.704177 0.780079 0.351116 H\n0.780079 0.704177 0.851116 H\n0.219921 0.295823 0.148884 H\n0.352545 0.997842 0.659794 H\n0.647455 0.002158 0.340206 H\n0.002158 0.647455 0.840206 H\n0.997842 0.352545 0.159794 H\n0.869667 0.017373 0.855389 H\n0.130333 0.982627 0.144611 H\n0.982627 0.130333 0.644611 H\n0.017373 0.869667 0.355389 H\n0.249792 0.070595 0.917991 C\n0.750208 0.929405 0.082009 C\n0.929405 0.750208 0.582009 C\n0.070595 0.249792 0.417991 C\n0.161958 0.074530 0.515113 C\n0.838042 0.925470 0.484887 C\n0.925470 0.838042 0.984887 C\n0.074530 0.161958 0.015113 C\n0.482965 0.663787 0.612825 C\n0.517035 0.336213 0.387175 C\n0.336213 0.517035 0.887175 C\n0.663787 0.482965 0.112825 C\n0.374572 0.808947 0.562697 C\n0.625428 0.191053 0.437303 C\n0.191053 0.625428 0.937303 C\n0.808947 0.374572 0.062697 C\n0.280698 0.979620 0.464333 C\n0.719302 0.020380 0.535667 C\n0.020380 0.719302 0.035667 C\n0.979620 0.280698 0.964333 C\n0.408161 0.969662 0.869757 C\n0.591839 0.030338 0.130243 C\n0.030338 0.591839 0.630243 C\n0.969662 0.408161 0.369757 C\n0.756560 0.469630 0.988607 S\n0.243440 0.530370 0.011393 S\n0.530370 0.243440 0.511393 S\n0.469630 0.756560 0.488607 S\n0.299993 0.976309 0.991975 S\n0.700007 0.023691 0.008025 S\n0.023691 0.700007 0.508025 S\n0.976309 0.299993 0.491975 S\n0.228170 0.078195 0.409458 N\n0.771830 0.921805 0.590542 N\n0.921805 0.771830 0.090542 N\n0.078195 0.228170 0.909458 N\n0.213659 0.978995 0.570189 N\n0.786341 0.021005 0.429811 N\n0.021005 0.786341 0.929811 N\n0.978995 0.213659 0.070189 N\n0.782441 0.127344 0.828663 O\n0.217559 0.872656 0.171337 O\n0.872656 0.217559 0.671337 O\n0.127344 0.782441 0.328663 O\n0.102442 0.897558 0.750000 O\n0.897558 0.102442 0.250000 O\n0.415121 0.709094 0.667088 O\n0.584879 0.290906 0.332912 O\n0.290906 0.584879 0.832912 O\n0.709094 0.415121 0.167088 O\n0.489973 0.365562 0.902666 O\n0.510027 0.634438 0.097334 O\n0.634438 0.510027 0.597334 O\n0.365562 0.489973 0.402666 O\n0.561642 0.821916 0.888389 O\n0.438358 0.178084 0.111611 O\n0.178084 0.438358 0.611611 O\n0.821916 0.561642 0.388389 O\n0.401628 0.353357 0.740702 O\n0.598372 0.646643 0.259298 O\n0.646643 0.598372 0.759298 O\n0.353357 0.401628 0.240702 O\n0.352206 0.100511 0.677748 O\n0.647794 0.899489 0.322252 O\n0.899489 0.647794 0.822252 O\n0.100511 0.352206 0.177748 O\n0.377426 0.040842 0.815493 O\n0.622574 0.959158 0.184507 O\n0.959158 0.622574 0.684507 O\n0.040842 0.377426 0.315493 O\n","nsites":102,"nelements":6,"elements":["Ba","H","C","S","N","O"],"chemical_system":"Ba-C-H-N-O-S","density":2.277573068323237,"density_atomic":0.08160668670518163,"volume":1249.8975772474719,"volume_molar":7.379469750752205,"formula_full":"Ba4 H28 C24 S8 N8 O30","formula_reduced":"Ba2H14C12S4N4O15","formula_anonymous":"A2B4C4D12E14F15","energy":-685.7830508400001,"energy_per_atom":-6.723363243529413,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-658.26105084,"band_gap":2.6438,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":6.91e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:35:22.750000Z","spacegroup":15},{"id":"mp-759967","created_at":"2022-09-04T14:42:08.413848Z","structure_string":"K2 Li2 Mn2 P6 H2 O20\n1.0\n7.367615 0.000000 0.000000\n2.210946 7.107101 0.000000\n2.825923 2.463057 8.804843\nK Li Mn P H O\n2 2 2 6 2 20\ndirect\n0.426028 0.549290 0.193367 K\n0.586218 0.437246 0.789769 K\n0.354804 0.767003 0.483643 Li\n0.998412 0.122984 0.510964 Li\n0.006020 0.491515 0.003602 Mn\n0.503509 0.035854 0.504695 Mn\n0.248572 0.103373 0.221818 P\n0.167795 0.304639 0.691197 P\n0.164718 0.880908 0.799788 P\n0.839768 0.119666 0.198210 P\n0.812237 0.700164 0.306617 P\n0.751784 0.883923 0.788431 P\n0.985583 0.517198 0.481633 H\n0.526204 0.992071 0.981335 H\n0.014847 0.083039 0.279142 O\n0.996443 0.628381 0.380946 O\n0.245427 0.314453 0.129526 O\n0.177128 0.082270 0.814768 O\n0.274001 0.052927 0.387449 O\n0.158228 0.436193 0.785434 O\n0.357420 0.293055 0.569729 O\n0.150526 0.730098 0.949568 O\n0.372464 0.948835 0.141220 O\n0.655613 0.187989 0.305888 O\n0.329384 0.824184 0.671224 O\n0.616997 0.037571 0.877682 O\n0.871362 0.253780 0.041102 O\n0.626450 0.736549 0.426688 O\n0.813304 0.573705 0.211892 O\n0.716206 0.939561 0.630327 O\n0.848567 0.907279 0.186814 O\n0.757978 0.677533 0.886039 O\n0.989406 0.340904 0.622889 O\n0.967824 0.938266 0.737216 O\n","nsites":34,"nelements":6,"elements":["K","Li","Mn","P","H","O"],"chemical_system":"H-K-Li-Mn-O-P","density":2.5564939192367913,"density_atomic":0.07374590165531826,"volume":461.04256964560494,"volume_molar":8.166068384582166,"formula_full":"K2 Li2 Mn2 P6 H2 O20","formula_reduced":"KLiMnP3HO10","formula_anonymous":"ABCDE3F10","energy":-247.69629973,"energy_per_atom":-7.28518528617647,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-230.62029973,"band_gap":3.4165,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":10.0003213,"is_theoretical":true,"updated_at":"2021-11-28T01:35:35.567000Z","spacegroup":1},{"id":"mp-1235006","created_at":"2022-09-04T14:41:03.150489Z","structure_string":"Mg1 Zn3 Cu2 H14 S2 O18\n1.0\n6.037627 0.002124 0.044774\n-0.028865 6.502920 -0.579353\n0.118118 -0.149478 10.604084\nMg Zn Cu H S O\n1 3 2 14 2 18\ndirect\n0.805946 0.702963 0.551390 Mg\n0.007783 0.993572 0.003495 Zn\n0.336733 0.817285 0.495233 Zn\n0.537297 0.272828 0.467765 Zn\n0.984825 0.148381 0.537922 Cu\n0.093468 0.386396 0.380580 Cu\n0.779770 0.335215 0.067335 H\n0.238643 0.653642 0.946694 H\n0.655301 0.241181 0.942791 H\n0.362499 0.752673 0.070087 H\n0.868367 0.645373 0.875511 H\n0.165641 0.338161 0.130164 H\n0.647677 0.769961 0.920657 H\n0.379675 0.208404 0.081032 H\n0.847203 0.101692 0.309914 H\n0.104491 0.905161 0.693211 H\n0.338740 0.037817 0.298248 H\n0.561213 0.971386 0.683443 H\n0.423486 0.568552 0.314634 H\n0.616201 0.423597 0.685194 H\n0.225626 0.295346 0.799078 S\n0.797615 0.699607 0.219655 S\n0.201493 0.298183 0.659740 O\n0.825013 0.707899 0.360049 O\n0.465090 0.318108 0.829567 O\n0.558382 0.671261 0.189650 O\n0.096847 0.465058 0.870548 O\n0.927772 0.527160 0.153429 O\n0.137622 0.091335 0.834395 O\n0.881915 0.900369 0.179835 O\n0.356882 0.049309 0.389695 O\n0.593226 0.927290 0.594620 O\n0.360799 0.537843 0.398300 O\n0.677727 0.448887 0.601948 O\n0.838123 0.216788 0.378099 O\n0.073898 0.848207 0.605498 O\n0.296492 0.786876 0.990296 O\n0.722915 0.204109 0.022111 O\n0.800525 0.784080 0.889305 O\n0.228506 0.198047 0.116380 O\n","nsites":40,"nelements":6,"elements":["Mg","Zn","Cu","H","S","O"],"chemical_system":"Cu-H-Mg-O-S-Zn","density":2.850964498131299,"density_atomic":0.0962039904915207,"volume":415.78316861529305,"volume_molar":6.2597619176002715,"formula_full":"Mg1 Zn3 Cu2 H14 S2 O18","formula_reduced":"MgZn3Cu2H14(SO9)2","formula_anonymous":"AB2C2D3E14F18","energy":-217.35577117000005,"energy_per_atom":-5.433894279250001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-204.98977117000004,"band_gap":1.1353,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:35:11.811000Z","spacegroup":1},{"id":"mp-1196734","created_at":"2022-09-04T14:41:02.912679Z","structure_string":"Cu8 H64 C16 S16 N32 Cl8\n1.0\n6.104664 0.000000 0.000000\n0.000000 8.459114 0.000000\n-2.144356 0.000000 36.677485\nCu H C S N Cl\n8 64 16 16 32 8\ndirect\n0.208809 0.169693 0.601399 Cu\n0.791191 0.669693 0.898601 Cu\n0.791191 0.830307 0.398601 Cu\n0.208809 0.330307 0.101399 Cu\n0.853926 0.237624 0.656155 Cu\n0.146074 0.737624 0.843845 Cu\n0.146074 0.762376 0.343845 Cu\n0.853926 0.262376 0.156155 Cu\n0.044817 0.439740 0.543282 H\n0.955183 0.939740 0.956718 H\n0.955183 0.560260 0.456718 H\n0.044817 0.060260 0.043282 H\n0.520957 0.513744 0.575554 H\n0.479043 0.013744 0.924446 H\n0.479043 0.486256 0.424446 H\n0.520957 0.986256 0.075554 H\n0.587520 0.202942 0.712933 H\n0.412480 0.702942 0.787067 H\n0.412480 0.797058 0.287067 H\n0.587520 0.297058 0.212933 H\n0.837302 0.022548 0.790326 H\n0.162698 0.522548 0.709674 H\n0.162698 0.977452 0.209674 H\n0.837302 0.477452 0.290326 H\n0.507665 0.973041 0.569174 H\n0.492335 0.473041 0.930826 H\n0.492335 0.026959 0.430826 H\n0.507665 0.526959 0.069174 H\n0.267077 0.763783 0.495719 H\n0.732923 0.263783 0.004281 H\n0.732923 0.236217 0.504281 H\n0.267077 0.736217 0.995719 H\n0.786747 0.527222 0.531982 H\n0.213253 0.027222 0.968018 H\n0.213253 0.472778 0.468018 H\n0.786747 0.972778 0.031982 H\n0.604499 0.485118 0.621874 H\n0.395501 0.985118 0.878126 H\n0.395501 0.514882 0.378126 H\n0.604499 0.014882 0.121874 H\n0.551024 0.112342 0.755391 H\n0.448976 0.612342 0.744609 H\n0.448976 0.887658 0.244609 H\n0.551024 0.387658 0.255391 H\n0.103594 0.023004 0.775338 H\n0.896406 0.523004 0.724662 H\n0.896406 0.976996 0.224662 H\n0.103594 0.476996 0.275338 H\n0.368301 0.718028 0.650179 H\n0.631699 0.218028 0.849821 H\n0.631699 0.281972 0.349821 H\n0.368301 0.781972 0.150179 H\n0.836212 0.937735 0.675318 H\n0.163788 0.437735 0.824682 H\n0.163788 0.062265 0.324682 H\n0.836212 0.562265 0.175318 H\n0.993369 0.805882 0.504483 H\n0.006631 0.305882 0.995517 H\n0.006631 0.194118 0.495517 H\n0.993369 0.694118 0.004483 H\n0.547021 0.856070 0.530493 H\n0.452979 0.356070 0.969507 H\n0.452979 0.143930 0.469507 H\n0.547021 0.643930 0.030493 H\n0.237211 0.869282 0.623156 H\n0.762789 0.369282 0.876844 H\n0.762789 0.130718 0.376844 H\n0.237211 0.630718 0.123156 H\n0.701469 0.750595 0.675999 H\n0.298531 0.250595 0.824001 H\n0.298531 0.249405 0.324001 H\n0.701469 0.749405 0.175999 H\n0.865638 0.115056 0.739367 C\n0.134362 0.615056 0.760633 C\n0.134362 0.884944 0.260633 C\n0.865638 0.384944 0.239367 C\n0.842310 0.456545 0.585437 C\n0.157690 0.956545 0.914563 C\n0.157690 0.543455 0.414563 C\n0.842310 0.043455 0.085437 C\n0.537264 0.924592 0.647635 C\n0.462736 0.424592 0.852365 C\n0.462736 0.075408 0.352365 C\n0.537264 0.575408 0.147635 C\n0.227825 0.894102 0.541682 C\n0.772175 0.394102 0.958318 C\n0.772175 0.105898 0.458318 C\n0.227825 0.605898 0.041682 C\n0.039415 0.391572 0.618746 S\n0.960585 0.891572 0.881254 S\n0.960585 0.608428 0.381254 S\n0.039415 0.108428 0.118746 S\n0.043873 0.152892 0.705739 S\n0.956127 0.652892 0.794261 S\n0.956127 0.847108 0.294261 S\n0.043873 0.347108 0.205739 S\n0.038939 0.978509 0.568970 S\n0.961061 0.478509 0.931030 S\n0.961061 0.021491 0.431030 S\n0.038939 0.521491 0.068970 S\n0.539508 0.118587 0.632065 S\n0.460492 0.618587 0.867935 S\n0.460492 0.881413 0.367935 S\n0.539508 0.381413 0.132065 S\n0.444506 0.902668 0.548761 N\n0.555494 0.402668 0.951239 N\n0.555494 0.097332 0.451239 N\n0.444506 0.597332 0.048761 N\n0.709733 0.864900 0.666698 N\n0.290267 0.364900 0.833302 N\n0.290267 0.135100 0.333302 N\n0.709733 0.635100 0.166698 N\n0.650256 0.142659 0.735044 N\n0.349744 0.642659 0.764956 N\n0.349744 0.857341 0.264956 N\n0.650256 0.357341 0.235044 N\n0.363544 0.831610 0.640583 N\n0.636456 0.331610 0.859417 N\n0.636456 0.168390 0.359417 N\n0.363544 0.668390 0.140583 N\n0.156020 0.813229 0.512103 N\n0.843980 0.313229 0.987897 N\n0.843980 0.186771 0.487897 N\n0.156020 0.686771 0.012103 N\n0.643227 0.495990 0.595242 N\n0.356773 0.995990 0.904758 N\n0.356773 0.504010 0.404758 N\n0.643227 0.004010 0.095242 N\n0.893555 0.474964 0.551104 N\n0.106445 0.974964 0.948896 N\n0.106445 0.525036 0.448896 N\n0.893555 0.025036 0.051104 N\n0.943338 0.055223 0.771192 N\n0.056662 0.555223 0.728808 N\n0.056662 0.944777 0.228808 N\n0.943338 0.444777 0.271192 N\n0.555119 0.502496 0.685394 Cl\n0.444881 0.002496 0.814606 Cl\n0.444881 0.497504 0.314606 Cl\n0.555119 0.997504 0.185394 Cl\n0.343907 0.323539 0.520713 Cl\n0.656093 0.823539 0.979287 Cl\n0.656093 0.676461 0.479287 Cl\n0.343907 0.176461 0.020713 Cl\n","nsites":144,"nelements":6,"elements":["Cu","H","C","S","N","Cl"],"chemical_system":"C-Cl-Cu-H-N-S","density":1.7621501954849386,"density_atomic":0.07602847873565369,"volume":1894.0271118757892,"volume_molar":7.920901299286298,"formula_full":"Cu8 H64 C16 S16 N32 Cl8","formula_reduced":"CuH8C2S2N4Cl","formula_anonymous":"ABC2D2E4F8","energy":-811.7858004499999,"energy_per_atom":-5.637401392013889,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-787.27380045,"band_gap":2.7072,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0492681,"is_theoretical":false,"updated_at":"2021-11-28T01:35:08.805000Z","spacegroup":14},{"id":"mp-699429","created_at":"2022-09-04T14:41:03.523553Z","structure_string":"V1 H12 C2 S2 O12 F6\n1.0\n3.546792 9.437771 0.000000\n-3.546792 9.437771 0.000000\n0.000000 1.572839 6.459056\nV H C S O F\n1 12 2 2 12 6\ndirect\n0.000000 0.000000 0.000000 V\n0.817281 0.043514 0.690037 H\n0.043514 0.817281 0.690037 H\n0.182719 0.956486 0.309963 H\n0.956486 0.182719 0.309963 H\n0.826785 0.335578 0.700839 H\n0.335578 0.826785 0.700839 H\n0.173215 0.664422 0.299161 H\n0.664422 0.173215 0.299161 H\n0.777555 0.400833 0.927153 H\n0.400833 0.777555 0.927153 H\n0.222445 0.599167 0.072847 H\n0.599167 0.222445 0.072847 H\n0.274260 0.274260 0.711569 C\n0.725740 0.725740 0.288431 C\n0.375468 0.375468 0.689725 S\n0.624532 0.624532 0.310275 S\n0.382692 0.382692 0.904041 O\n0.617308 0.617308 0.095959 O\n0.227072 0.575084 0.575548 O\n0.575084 0.227072 0.575548 O\n0.772928 0.424916 0.424452 O\n0.424916 0.772928 0.424452 O\n0.948842 0.948842 0.746089 O\n0.051158 0.051158 0.253911 O\n0.856861 0.286342 0.845943 O\n0.286342 0.856861 0.845943 O\n0.143139 0.713658 0.154057 O\n0.713658 0.143139 0.154057 O\n0.260709 0.260709 0.520186 F\n0.739291 0.739291 0.479814 F\n0.088770 0.399103 0.814509 F\n0.399103 0.088770 0.814509 F\n0.911230 0.600897 0.185491 F\n0.600897 0.911230 0.185491 F\n","nsites":35,"nelements":6,"elements":["V","H","C","S","O","F"],"chemical_system":"C-F-H-O-S-V","density":1.7555934397957074,"density_atomic":0.08094011987359204,"volume":432.41843543920044,"volume_molar":7.440241958382392,"formula_full":"V1 H12 C2 S2 O12 F6","formula_reduced":"VH12C2S2(O2F)6","formula_anonymous":"AB2C2D6E12F12","energy":-202.59995372,"energy_per_atom":-5.7885701062857144,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-189.88395372,"band_gap":2.4226,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.948235,"is_theoretical":false,"updated_at":"2021-11-28T01:35:08.698000Z","spacegroup":12},{"id":"mp-542264","created_at":"2022-09-04T14:41:02.217926Z","structure_string":"Ba2 Na2 Ce4 C8 O24 F2\n1.0\n2.574139 -4.458540 0.000000\n2.574139 4.458540 0.000000\n0.000000 0.000000 23.187470\nBa Na Ce C O F\n2 2 4 8 24 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.333333 0.666667 0.750000 Na\n0.666667 0.333333 0.250000 Na\n0.333333 0.666667 0.353117 Ce\n0.666667 0.333333 0.853117 Ce\n0.666667 0.333333 0.646883 Ce\n0.333333 0.666667 0.146883 Ce\n0.000000 0.000000 0.677397 C\n0.000000 0.000000 0.177397 C\n0.000000 0.000000 0.322603 C\n0.000000 0.000000 0.822603 C\n0.666667 0.333333 0.432987 C\n0.333333 0.666667 0.932987 C\n0.333333 0.666667 0.567013 C\n0.666667 0.333333 0.067013 C\n0.145182 0.290364 0.676117 O\n0.854818 0.145182 0.176117 O\n0.290364 0.145182 0.176117 O\n0.709636 0.854818 0.676117 O\n0.145182 0.854818 0.676117 O\n0.854818 0.709636 0.323883 O\n0.854818 0.145182 0.323883 O\n0.854818 0.709636 0.176117 O\n0.290364 0.145182 0.323883 O\n0.709636 0.854818 0.823883 O\n0.145182 0.290364 0.823883 O\n0.145182 0.854818 0.823883 O\n0.521109 0.042218 0.434332 O\n0.478891 0.521109 0.934332 O\n0.042218 0.521109 0.934332 O\n0.957782 0.478891 0.434332 O\n0.521109 0.478891 0.434332 O\n0.478891 0.957782 0.565668 O\n0.478891 0.521109 0.565668 O\n0.478891 0.957782 0.934332 O\n0.042218 0.521109 0.565668 O\n0.957782 0.478891 0.065668 O\n0.521109 0.042218 0.065668 O\n0.521109 0.478891 0.065668 O\n0.333333 0.666667 0.250000 F\n0.666667 0.333333 0.750000 F\n","nsites":42,"nelements":6,"elements":["Ba","Na","Ce","C","O","F"],"chemical_system":"Ba-C-Ce-F-Na-O","density":4.365260612629082,"density_atomic":0.07891167607856145,"volume":532.2406275870558,"volume_molar":7.631495184571403,"formula_full":"Ba2 Na2 Ce4 C8 O24 F2","formula_reduced":"BaNaCe2C4O12F","formula_anonymous":"ABCD2E4F12","energy":-340.10419209,"energy_per_atom":-8.097718859285715,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-322.69219209,"band_gap":0.1565000000000003,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":3.9963734,"is_theoretical":false,"updated_at":"2021-11-28T01:35:12.501000Z","spacegroup":194},{"id":"mp-1197904","created_at":"2022-09-04T14:41:02.002813Z","structure_string":"Cd2 H24 C4 S4 N12 Cl8\n1.0\n8.589005 0.000000 0.000000\n0.000000 7.335154 0.000000\n0.000000 6.197342 11.010517\nCd H C S N Cl\n2 24 4 4 12 8\ndirect\n0.500000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.974515 0.250341 0.554747 H\n0.525485 0.250341 0.054747 H\n0.025485 0.749659 0.445253 H\n0.474515 0.749659 0.945253 H\n0.037820 0.172072 0.237521 H\n0.462180 0.172072 0.737521 H\n0.962180 0.827928 0.762479 H\n0.537820 0.827928 0.262479 H\n0.177218 0.235144 0.570669 H\n0.322782 0.235144 0.070669 H\n0.822782 0.764856 0.429331 H\n0.677218 0.764856 0.929331 H\n0.858201 0.308921 0.377308 H\n0.641799 0.308921 0.877308 H\n0.141799 0.691079 0.622692 H\n0.358201 0.691079 0.122692 H\n0.014483 0.436999 0.164057 H\n0.485517 0.436999 0.664057 H\n0.985517 0.563001 0.835943 H\n0.514483 0.563001 0.335943 H\n0.855797 0.270665 0.214664 H\n0.644203 0.270665 0.714664 H\n0.144203 0.729335 0.785336 H\n0.355797 0.729335 0.285336 H\n0.099422 0.266311 0.410383 C\n0.400578 0.266311 0.910383 C\n0.900578 0.733689 0.589617 C\n0.599422 0.733689 0.089617 C\n0.272353 0.257301 0.348505 S\n0.227647 0.257301 0.848505 S\n0.727647 0.742699 0.651495 S\n0.772353 0.742699 0.151495 S\n0.966071 0.286739 0.348271 N\n0.533929 0.286739 0.848271 N\n0.033929 0.713261 0.651729 N\n0.466071 0.713261 0.151729 N\n0.969450 0.294530 0.234401 N\n0.530550 0.294530 0.734401 N\n0.030550 0.705470 0.765599 N\n0.469450 0.705470 0.265599 N\n0.081614 0.255195 0.518732 N\n0.418386 0.255195 0.018732 N\n0.918386 0.744805 0.481268 N\n0.581614 0.744805 0.981268 N\n0.657853 0.328793 0.483157 Cl\n0.842147 0.328793 0.983157 Cl\n0.342147 0.671207 0.516843 Cl\n0.157853 0.671207 0.016843 Cl\n0.375539 0.915241 0.712400 Cl\n0.124461 0.915241 0.212400 Cl\n0.624461 0.084759 0.287600 Cl\n0.875539 0.084759 0.787600 Cl\n","nsites":54,"nelements":6,"elements":["Cd","H","C","S","N","Cl"],"chemical_system":"C-Cd-Cl-H-N-S","density":2.099416820361731,"density_atomic":0.07784557955307105,"volume":693.6810068089432,"volume_molar":7.736008639892545,"formula_full":"Cd2 H24 C4 S4 N12 Cl8","formula_reduced":"CdH12C2S2(N3Cl2)2","formula_anonymous":"AB2C2D4E6F12","energy":-281.07964149,"energy_per_atom":-5.20517854611111,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-269.82364149,"band_gap":3.5551000000000004,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0035011,"is_theoretical":false,"updated_at":"2021-11-28T01:35:09.616000Z","spacegroup":14},{"id":"mp-1204366","created_at":"2022-09-04T14:41:08.265503Z","structure_string":"Re4 C4 S4 N8 Cl12 O8\n1.0\n7.972483 0.000000 0.000000\n0.000000 11.075076 0.000000\n0.000000 0.000000 13.226058\nRe C S N Cl O\n4 4 4 8 12 8\ndirect\n0.819403 0.672975 0.758312 Re\n0.180597 0.327025 0.258312 Re\n0.819403 0.827025 0.258312 Re\n0.180597 0.172975 0.758312 Re\n0.698331 0.437028 0.481715 C\n0.301669 0.562972 0.981715 C\n0.698331 0.062972 0.981715 C\n0.301669 0.937028 0.481715 C\n0.493704 0.449814 0.645808 S\n0.506296 0.550186 0.145808 S\n0.493704 0.050186 0.145808 S\n0.506296 0.949814 0.645808 S\n0.762428 0.446423 0.400834 N\n0.237572 0.553577 0.900834 N\n0.762428 0.053577 0.900834 N\n0.237572 0.946423 0.400834 N\n0.636087 0.425701 0.569815 N\n0.363913 0.574299 0.069815 N\n0.636087 0.074299 0.069815 N\n0.363913 0.925701 0.569815 N\n0.003153 0.792722 0.844124 Cl\n0.996847 0.207278 0.344124 Cl\n0.003153 0.707278 0.344124 Cl\n0.996847 0.292722 0.844124 Cl\n0.608357 0.778015 0.843445 Cl\n0.391643 0.221985 0.343445 Cl\n0.608357 0.721985 0.343445 Cl\n0.391643 0.278015 0.843445 Cl\n0.050933 0.586651 0.679633 Cl\n0.949067 0.413349 0.179633 Cl\n0.050933 0.913349 0.179633 Cl\n0.949067 0.086651 0.679633 Cl\n0.749879 0.537091 0.804859 O\n0.250121 0.462909 0.304859 O\n0.749879 0.962909 0.304859 O\n0.250121 0.037091 0.804859 O\n0.732065 0.711015 0.643254 O\n0.267935 0.288985 0.143254 O\n0.732065 0.788985 0.143254 O\n0.267935 0.211015 0.643254 O\n","nsites":40,"nelements":6,"elements":["Re","C","S","N","Cl","O"],"chemical_system":"C-Cl-N-O-Re-S","density":2.2560570499370054,"density_atomic":0.03425226153582791,"volume":1167.8061011580198,"volume_molar":17.581731803900983,"formula_full":"Re4 C4 S4 N8 Cl12 O8","formula_reduced":"ReCSN2Cl3O2","formula_anonymous":"ABCD2E2F3","energy":-256.49645794,"energy_per_atom":-6.4124114485,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-240.74445794,"band_gap":0.359,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":8.0008218,"is_theoretical":true,"updated_at":"2021-11-28T01:35:10.848000Z","spacegroup":29},{"id":"mp-776591","created_at":"2022-09-04T14:41:08.435536Z","structure_string":"Li6 Mn3 V3 P6 H6 O30\n1.0\n5.488617 0.000000 0.000000\n-2.547012 6.981971 0.000000\n-0.371794 -1.504200 14.265790\nLi Mn V P H O\n6 3 3 6 6 30\ndirect\n0.256048 0.861944 0.695257 Li\n0.068225 0.465956 0.640715 Li\n0.407819 0.796846 0.974983 Li\n0.593851 0.202624 0.025904 Li\n0.932701 0.538317 0.357767 Li\n0.743236 0.132748 0.305797 Li\n0.335808 0.335428 0.835490 Mn\n0.666757 0.667543 0.667204 Mn\n0.668324 0.667265 0.166145 Mn\n0.334019 0.334194 0.331994 V\n0.994337 0.996795 0.499125 V\n0.001454 0.999051 0.000010 V\n0.013761 0.379104 0.145640 P\n0.320042 0.953629 0.186963 P\n0.348497 0.714940 0.480907 P\n0.640511 0.284691 0.518465 P\n0.681918 0.047810 0.812881 P\n0.992370 0.618723 0.854624 P\n0.052504 0.987548 0.325229 H\n0.278018 0.347635 0.007401 H\n0.390411 0.324811 0.661310 H\n0.616690 0.682550 0.338562 H\n0.722395 0.651754 0.992336 H\n0.943037 0.009134 0.675981 H\n0.093129 0.830530 0.902271 O\n0.059698 0.841219 0.225066 O\n0.137659 0.796243 0.447687 O\n0.211587 0.542771 0.885839 O\n0.297810 0.958389 0.078313 O\n0.036055 0.373437 0.254404 O\n0.351138 0.708349 0.587882 O\n0.249794 0.506036 0.430901 O\n0.054609 0.096966 0.371834 O\n0.274408 0.491689 0.107847 O\n0.280584 0.238223 0.961298 O\n0.576745 0.835540 0.766048 O\n0.541370 0.878278 0.214371 O\n0.388818 0.434348 0.706552 O\n0.619562 0.826432 0.447342 O\n0.371246 0.172760 0.552241 O\n0.617644 0.573460 0.292972 O\n0.461079 0.125247 0.786831 O\n0.423117 0.165502 0.233289 O\n0.721296 0.761005 0.039060 O\n0.729663 0.507918 0.892343 O\n0.942807 0.898834 0.629698 O\n0.744266 0.494632 0.567070 O\n0.629776 0.291785 0.409782 O\n0.979621 0.623028 0.747242 O\n0.705811 0.043167 0.921634 O\n0.792420 0.454500 0.118885 O\n0.852041 0.201627 0.547496 O\n0.942372 0.159415 0.774335 O\n0.911140 0.167628 0.098779 O\n","nsites":54,"nelements":6,"elements":["Li","Mn","V","P","H","O"],"chemical_system":"H-Li-Mn-O-P-V","density":3.132110198347163,"density_atomic":0.09877725796907867,"volume":546.6845416675184,"volume_molar":6.09668752081089,"formula_full":"Li6 Mn3 V3 P6 H6 O30","formula_reduced":"Li2MnVP2(HO5)2","formula_anonymous":"ABC2D2E2F10","energy":-396.84982422,"energy_per_atom":-7.349070818888889,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-366.13582422,"band_gap":0.2444999999999999,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":18.0008022,"is_theoretical":true,"updated_at":"2021-11-28T01:35:08.300000Z","spacegroup":1},{"id":"mp-738680","created_at":"2022-09-04T14:41:08.608865Z","structure_string":"Zr4 H108 C32 N8 Cl20 O8\n1.0\n7.316827 0.000000 0.000000\n0.000000 14.713841 0.000000\n0.000000 0.000000 19.749574\nZr H C N Cl O\n4 108 32 8 20 8\ndirect\n0.724354 0.025763 0.351782 Zr\n0.775646 0.974237 0.851782 Zr\n0.224354 0.474237 0.648218 Zr\n0.275646 0.525763 0.148218 Zr\n0.942569 0.969803 0.468975 H\n0.557431 0.030197 0.968975 H\n0.442569 0.530197 0.531025 H\n0.057431 0.469803 0.031025 H\n0.791402 0.134930 0.101822 H\n0.708598 0.865070 0.601822 H\n0.291402 0.365070 0.898178 H\n0.208598 0.634930 0.398178 H\n0.442439 0.434687 0.404618 H\n0.057561 0.565313 0.904618 H\n0.942439 0.065313 0.595382 H\n0.557561 0.934687 0.095382 H\n0.066807 0.070890 0.138680 H\n0.433193 0.929110 0.638680 H\n0.566807 0.429110 0.861320 H\n0.933193 0.570890 0.361320 H\n0.192962 0.167342 0.107693 H\n0.307038 0.832658 0.607693 H\n0.692962 0.332658 0.892307 H\n0.807038 0.667342 0.392307 H\n0.078062 0.092525 0.049585 H\n0.421938 0.907475 0.549585 H\n0.578062 0.407475 0.950415 H\n0.921938 0.592525 0.450415 H\n0.947172 0.186120 0.211372 H\n0.552828 0.813880 0.711372 H\n0.447172 0.313880 0.788628 H\n0.052828 0.686120 0.288628 H\n0.751628 0.247670 0.180626 H\n0.748372 0.752330 0.680626 H\n0.251628 0.252330 0.819374 H\n0.248372 0.747670 0.319374 H\n0.979029 0.291661 0.167253 H\n0.520971 0.708339 0.667253 H\n0.479029 0.208339 0.832747 H\n0.020971 0.791661 0.332747 H\n0.754428 0.280618 0.052427 H\n0.745572 0.719382 0.552427 H\n0.254428 0.219382 0.947573 H\n0.245572 0.780618 0.447573 H\n0.882775 0.204116 0.999188 H\n0.617225 0.795884 0.499188 H\n0.382775 0.295884 0.000812 H\n0.117225 0.704116 0.500812 H\n0.998099 0.291468 0.046595 H\n0.501901 0.708532 0.546595 H\n0.498099 0.208532 0.953405 H\n0.001901 0.791468 0.453405 H\n0.188723 0.944773 0.361583 H\n0.311277 0.055227 0.861583 H\n0.688723 0.555227 0.638417 H\n0.811277 0.444773 0.138417 H\n0.232970 0.960172 0.450253 H\n0.267030 0.039828 0.950253 H\n0.732970 0.539828 0.549747 H\n0.767030 0.460172 0.049747 H\n0.197719 0.056578 0.396726 H\n0.302281 0.943422 0.896726 H\n0.697719 0.443422 0.603274 H\n0.802281 0.556578 0.103274 H\n0.252199 0.076410 0.272369 H\n0.247801 0.923590 0.772369 H\n0.752199 0.423590 0.727631 H\n0.747801 0.576410 0.227631 H\n0.413252 0.096397 0.204942 H\n0.086748 0.903603 0.704942 H\n0.913252 0.403603 0.795058 H\n0.586748 0.596397 0.295058 H\n0.372821 0.182029 0.267453 H\n0.127179 0.817971 0.767453 H\n0.872821 0.317971 0.732547 H\n0.627179 0.682029 0.232547 H\n0.224237 0.339975 0.344476 H\n0.275763 0.660025 0.844476 H\n0.724237 0.160025 0.655524 H\n0.775763 0.839975 0.155524 H\n0.226864 0.319226 0.434028 H\n0.273136 0.680774 0.934028 H\n0.726864 0.180774 0.565972 H\n0.773136 0.819226 0.065972 H\n0.339749 0.241609 0.377618 H\n0.160251 0.758391 0.877618 H\n0.839749 0.258391 0.622382 H\n0.660251 0.741609 0.122382 H\n0.692832 0.418552 0.334222 H\n0.807168 0.581448 0.834222 H\n0.192832 0.081448 0.665778 H\n0.307168 0.918552 0.165778 H\n0.489583 0.390075 0.287782 H\n0.010417 0.609925 0.787782 H\n0.989583 0.109925 0.712218 H\n0.510417 0.890075 0.212218 H\n0.639249 0.301375 0.318812 H\n0.860751 0.698625 0.818812 H\n0.139249 0.198625 0.681188 H\n0.360751 0.801375 0.181188 H\n0.722144 0.367670 0.450291 H\n0.777856 0.632330 0.950291 H\n0.222144 0.132330 0.549709 H\n0.277856 0.867670 0.049709 H\n0.609139 0.259207 0.445562 H\n0.890861 0.740793 0.945562 H\n0.109139 0.240793 0.554438 H\n0.390861 0.759207 0.054438 H\n0.516938 0.347824 0.498403 H\n0.983062 0.652176 0.998403 H\n0.016938 0.152176 0.501597 H\n0.483062 0.847824 0.001597 H\n0.073053 0.123905 0.099772 C\n0.426947 0.876095 0.599772 C\n0.573053 0.376095 0.900228 C\n0.926947 0.623905 0.400228 C\n0.894849 0.230028 0.170933 C\n0.605151 0.769972 0.670933 C\n0.394849 0.269972 0.829067 C\n0.105151 0.730028 0.329067 C\n0.883479 0.243599 0.046381 C\n0.616521 0.756401 0.546381 C\n0.383479 0.256401 0.953619 C\n0.116521 0.743599 0.453619 C\n0.157712 0.985880 0.406359 C\n0.342288 0.014120 0.906359 C\n0.657712 0.514120 0.593641 C\n0.842288 0.485880 0.093641 C\n0.383730 0.108094 0.258915 C\n0.116270 0.891906 0.758915 C\n0.883730 0.391906 0.741085 C\n0.616270 0.608094 0.241085 C\n0.304227 0.312962 0.386808 C\n0.195773 0.687038 0.886808 C\n0.804227 0.187038 0.613192 C\n0.695773 0.812962 0.113192 C\n0.581782 0.369066 0.328640 C\n0.918218 0.630934 0.828640 C\n0.081782 0.130934 0.671360 C\n0.418218 0.869066 0.171360 C\n0.589615 0.332907 0.451146 C\n0.910385 0.667093 0.951146 C\n0.089615 0.167093 0.548854 C\n0.410385 0.832907 0.048854 C\n0.903953 0.180063 0.104918 N\n0.596047 0.819937 0.604918 N\n0.403953 0.319937 0.895082 N\n0.096047 0.680063 0.395082 N\n0.476666 0.366202 0.393285 N\n0.023334 0.633798 0.893285 N\n0.976666 0.133798 0.606715 N\n0.523334 0.866202 0.106715 N\n0.899968 0.173474 0.351681 Cl\n0.600032 0.826526 0.851681 Cl\n0.399968 0.326526 0.648319 Cl\n0.100032 0.673474 0.148319 Cl\n0.600561 0.866103 0.367058 Cl\n0.899439 0.133897 0.867058 Cl\n0.100561 0.633897 0.632942 Cl\n0.399439 0.366103 0.132942 Cl\n0.911060 0.967616 0.253895 Cl\n0.588940 0.032384 0.753895 Cl\n0.411060 0.532384 0.746105 Cl\n0.088940 0.467616 0.246105 Cl\n0.593575 0.066585 0.465650 Cl\n0.906425 0.933415 0.965650 Cl\n0.093575 0.433415 0.534350 Cl\n0.406425 0.566585 0.034350 Cl\n0.948575 0.932262 0.572347 Cl\n0.551425 0.067738 0.072347 Cl\n0.448575 0.567738 0.427653 Cl\n0.051425 0.432262 0.927653 Cl\n0.525153 0.071377 0.298247 O\n0.974847 0.928623 0.798247 O\n0.025153 0.428623 0.701753 O\n0.474847 0.571377 0.201753 O\n0.963905 0.980552 0.419756 O\n0.536095 0.019448 0.919756 O\n0.463905 0.519448 0.580244 O\n0.036095 0.480552 0.080244 O\n","nsites":180,"nelements":6,"elements":["Zr","H","C","N","Cl","O"],"chemical_system":"C-Cl-H-N-O-Zr","density":1.4113992165959828,"density_atomic":0.08465759516662649,"volume":2126.2120621985155,"volume_molar":7.113526846760742,"formula_full":"Zr4 H108 C32 N8 Cl20 O8","formula_reduced":"ZrH27C8N2Cl5O2","formula_anonymous":"AB2C2D5E8F27","energy":-948.69481783,"energy_per_atom":-5.270526765722223,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-928.03081783,"band_gap":3.926,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0003181,"is_theoretical":false,"updated_at":"2021-11-28T01:35:24.577000Z","spacegroup":19},{"id":"mp-1173606","created_at":"2022-09-04T14:41:09.316569Z","structure_string":"Rb8 Ti3 Cr2 Ni3 P16 O56\n1.0\n7.659111 -0.086981 -0.002104\n-2.191299 8.092113 -0.003406\n-0.006085 -0.006524 20.249138\nRb Ti Cr Ni P O\n8 3 2 3 16 56\ndirect\n0.182313 0.551234 0.403025 Rb\n0.191035 0.542422 0.904780 Rb\n0.186898 0.061182 0.343734 Rb\n0.191661 0.048602 0.842441 Rb\n0.813139 0.963377 0.157472 Rb\n0.809686 0.943869 0.656297 Rb\n0.807736 0.437146 0.096941 Rb\n0.813380 0.454413 0.596887 Rb\n0.238435 0.758689 0.201094 Ti\n0.238758 0.257914 0.550544 Ti\n0.762492 0.741420 0.950750 Ti\n0.759206 0.740958 0.448261 Cr\n0.762780 0.240329 0.799062 Cr\n0.237767 0.759664 0.700797 Ni\n0.237230 0.259424 0.049709 Ni\n0.760927 0.241159 0.301403 Ni\n0.127299 0.832493 0.048339 P\n0.127015 0.828840 0.547786 P\n0.132088 0.329316 0.202148 P\n0.128578 0.331657 0.702671 P\n0.426207 0.688465 0.063667 P\n0.431050 0.685247 0.565531 P\n0.574648 0.812355 0.314280 P\n0.567304 0.813239 0.816027 P\n0.435461 0.184091 0.182426 P\n0.430319 0.188770 0.686677 P\n0.574258 0.315816 0.435744 P\n0.565054 0.313376 0.932317 P\n0.871787 0.668560 0.297901 P\n0.868148 0.668218 0.798380 P\n0.871363 0.167767 0.452513 P\n0.868143 0.170803 0.951063 P\n0.018947 0.773229 0.249787 O\n0.005803 0.778671 0.753177 O\n0.090737 0.756587 0.118590 O\n0.078592 0.765379 0.617294 O\n0.004351 0.273609 0.998667 O\n0.015873 0.265732 0.502839 O\n0.165108 0.521110 0.206984 O\n0.139982 0.511312 0.705630 O\n0.080701 0.268692 0.132219 O\n0.094681 0.259742 0.631061 O\n0.319090 0.804520 0.024421 O\n0.318134 0.795336 0.525614 O\n0.137147 0.011110 0.044043 O\n0.160378 0.018144 0.541993 O\n0.383055 0.762768 0.282320 O\n0.373201 0.764430 0.792541 O\n0.324590 0.512756 0.050240 O\n0.322136 0.503546 0.551287 O\n0.436817 0.744936 0.136948 O\n0.444667 0.732832 0.637827 O\n0.326820 0.298836 0.221664 O\n0.323253 0.305961 0.725106 O\n0.386753 0.269650 0.470723 O\n0.373994 0.268331 0.958669 O\n0.322306 0.001633 0.198009 O\n0.326681 0.012994 0.700250 O\n0.554298 0.752428 0.386615 O\n0.571493 0.765147 0.890847 O\n0.441268 0.226419 0.109485 O\n0.433495 0.241004 0.612387 O\n0.679402 0.988111 0.302232 O\n0.678548 0.989315 0.801284 O\n0.619010 0.731175 0.533627 O\n0.619392 0.740715 0.033969 O\n0.680767 0.697471 0.273547 O\n0.670836 0.692468 0.778637 O\n0.550076 0.261988 0.364282 O\n0.563994 0.267304 0.858619 O\n0.683266 0.493088 0.449690 O\n0.674412 0.494622 0.948045 O\n0.623228 0.225982 0.212430 O\n0.625866 0.243253 0.712304 O\n0.846872 0.984097 0.458493 O\n0.843354 0.982169 0.956019 O\n0.682348 0.202242 0.476242 O\n0.672708 0.197847 0.971248 O\n0.914468 0.748581 0.366709 O\n0.904556 0.733633 0.871222 O\n0.858147 0.488861 0.293819 O\n0.853993 0.485712 0.795261 O\n0.988818 0.731403 0.497557 O\n0.980401 0.724207 0.001733 O\n0.921405 0.242487 0.384816 O\n0.912386 0.233283 0.879824 O\n0.999927 0.233350 0.252908 O\n0.985308 0.218978 0.747582 O\n","nsites":88,"nelements":6,"elements":["Rb","Ti","Cr","Ni","P","O"],"chemical_system":"Cr-Ni-O-P-Rb-Ti","density":3.3166505806732887,"density_atomic":0.07033533723063055,"volume":1251.1491870927805,"volume_molar":8.562041495945794,"formula_full":"Rb8 Ti3 Cr2 Ni3 P16 O56","formula_reduced":"Rb8Ti3Cr2Ni3(P2O7)8","formula_anonymous":"A2B3C3D8E16F56","energy":-670.25530356,"energy_per_atom":-7.616537540454545,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-620.16230356,"band_gap":2.2969,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":12.0028265,"is_theoretical":true,"updated_at":"2021-11-28T01:35:16.168000Z","spacegroup":1},{"id":"mp-562382","created_at":"2022-09-04T14:39:35.987220Z","structure_string":"Na4 Co4 B4 P8 H8 O36\n1.0\n11.499281 0.000000 0.000000\n0.000000 6.586166 0.000000\n0.000000 2.864879 9.292089\nNa Co B P H O\n4 4 4 8 8 36\ndirect\n0.312978 0.069795 0.448406 Na\n0.187022 0.069795 0.948406 Na\n0.687022 0.930205 0.551594 Na\n0.812978 0.930205 0.051594 Na\n0.923592 0.618710 0.598562 Co\n0.076408 0.381290 0.401438 Co\n0.423592 0.381290 0.901438 Co\n0.576408 0.618710 0.098562 Co\n0.955421 0.269294 0.151862 B\n0.544579 0.269294 0.651862 B\n0.455421 0.730706 0.348138 B\n0.044579 0.730706 0.848138 B\n0.327116 0.471097 0.565123 P\n0.062617 0.923817 0.317431 P\n0.437383 0.923817 0.817431 P\n0.937383 0.076183 0.682569 P\n0.827116 0.528903 0.934877 P\n0.562617 0.076183 0.182569 P\n0.172884 0.471097 0.065123 P\n0.672884 0.528903 0.434877 P\n0.828810 0.262041 0.790257 H\n0.328810 0.737959 0.709743 H\n0.671190 0.262041 0.290257 H\n0.136203 0.575966 0.725676 H\n0.636203 0.424034 0.774324 H\n0.171190 0.737959 0.209743 H\n0.863797 0.424034 0.274324 H\n0.363797 0.575966 0.225677 H\n0.358595 0.693611 0.452835 O\n0.546882 0.034690 0.725292 O\n0.274320 0.368937 0.013227 O\n0.858595 0.306389 0.047165 O\n0.528269 0.298813 0.087833 O\n0.694385 0.487399 0.289041 O\n0.444670 0.603543 0.247913 O\n0.614608 0.929665 0.103882 O\n0.141405 0.693611 0.952835 O\n0.385392 0.070335 0.896118 O\n0.471731 0.701187 0.912167 O\n0.305615 0.512601 0.710959 O\n0.067326 0.317432 0.072468 O\n0.567326 0.682568 0.427532 O\n0.953118 0.034690 0.225292 O\n0.885392 0.929665 0.603882 O\n0.453118 0.965310 0.274708 O\n0.055330 0.603543 0.747913 O\n0.114608 0.070335 0.396118 O\n0.432674 0.317432 0.572468 O\n0.774320 0.631063 0.486773 O\n0.641405 0.306389 0.547165 O\n0.555330 0.396457 0.752087 O\n0.194385 0.512601 0.210959 O\n0.844631 0.106081 0.796347 O\n0.046882 0.965310 0.774708 O\n0.944670 0.396457 0.252087 O\n0.028269 0.701187 0.412167 O\n0.344631 0.893919 0.703653 O\n0.655369 0.106081 0.296347 O\n0.725680 0.631063 0.986773 O\n0.225680 0.368937 0.513227 O\n0.805615 0.487399 0.789041 O\n0.155369 0.893919 0.203653 O\n0.971731 0.298813 0.587833 O\n0.932674 0.682568 0.927532 O\n","nsites":64,"nelements":6,"elements":["Na","Co","B","P","H","O"],"chemical_system":"B-Co-H-Na-O-P","density":2.8380117982286155,"density_atomic":0.09094173884931914,"volume":703.7472651148803,"volume_molar":6.6219767031044485,"formula_full":"Na4 Co4 B4 P8 H8 O36","formula_reduced":"NaCoBP2H2O9","formula_anonymous":"ABCD2E2F9","energy":-457.01140756,"energy_per_atom":-7.140803243125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-425.72740756,"band_gap":3.0603,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":12.0001631,"is_theoretical":false,"updated_at":"2021-11-28T01:34:39.998000Z","spacegroup":14}]}