HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy&page=12189",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy&page=12187",
"results": [
{
"id": "mp-1196639",
"created_at": "2022-09-04T14:42:49.462310Z",
"structure_string": "K8 Si16 B8 P8 H216 C72\n1.0\n0.000000 -14.273435 0.000000\n-15.390547 0.000000 6.400160\n0.055363 0.000000 -17.304860\nK Si B P H C\n8 16 8 8 216 72\ndirect\n0.929903 0.932670 0.087488 K\n0.570097 0.432670 0.587488 K\n0.070097 0.067330 0.912512 K\n0.429903 0.567330 0.412512 K\n0.816530 0.761772 0.808910 K\n0.683470 0.261772 0.308910 K\n0.183470 0.238228 0.191090 K\n0.316530 0.738228 0.691090 K\n0.774633 0.941465 0.290238 Si\n0.725367 0.441465 0.790238 Si\n0.225367 0.058535 0.709762 Si\n0.274633 0.558535 0.209762 Si\n0.887803 0.771403 0.188236 Si\n0.612197 0.271403 0.688236 Si\n0.112197 0.228597 0.811764 Si\n0.387803 0.728597 0.311764 Si\n0.128598 0.631620 0.779170 Si\n0.371402 0.131620 0.279170 Si\n0.871402 0.368380 0.220830 Si\n0.628598 0.868380 0.720830 Si\n0.329036 0.626944 0.850716 Si\n0.170964 0.126944 0.350716 Si\n0.670964 0.373056 0.149284 Si\n0.829036 0.873056 0.649284 Si\n0.763696 0.812865 0.994804 B\n0.736304 0.312865 0.494804 B\n0.236304 0.187135 0.005196 B\n0.263696 0.687135 0.505196 B\n0.094333 0.861722 0.917192 B\n0.405667 0.361722 0.417192 B\n0.905667 0.138278 0.082808 B\n0.594333 0.638278 0.582808 B\n0.721475 0.824339 0.105561 P\n0.778525 0.324339 0.605561 P\n0.278525 0.175661 0.894439 P\n0.221475 0.675661 0.394439 P\n0.204835 0.793241 0.919261 P\n0.295165 0.293241 0.419261 P\n0.795165 0.206759 0.080739 P\n0.704835 0.706759 0.580739 P\n0.704185 0.669248 0.076969 H\n0.795815 0.169248 0.576969 H\n0.295815 0.330752 0.923031 H\n0.204185 0.830752 0.423031 H\n0.604373 0.711213 0.043214 H\n0.895627 0.211213 0.543214 H\n0.395627 0.288787 0.956786 H\n0.104373 0.788787 0.456786 H\n0.621175 0.733503 0.152462 H\n0.878825 0.233503 0.652462 H\n0.378825 0.266497 0.847538 H\n0.121175 0.766497 0.347538 H\n0.585743 0.906986 0.184836 H\n0.914257 0.406986 0.684836 H\n0.414257 0.093014 0.815164 H\n0.085743 0.593014 0.315164 H\n0.573581 0.872179 0.073966 H\n0.926419 0.372179 0.573966 H\n0.426419 0.127821 0.926034 H\n0.073581 0.627821 0.426034 H\n0.645212 0.963712 0.129752 H\n0.854788 0.463712 0.629752 H\n0.354788 0.036288 0.870248 H\n0.145212 0.536288 0.370248 H\n0.810816 0.075125 0.260200 H\n0.689184 0.575125 0.760200 H\n0.189184 0.924875 0.739800 H\n0.310816 0.424875 0.239800 H\n0.740896 0.099792 0.352052 H\n0.759104 0.599792 0.852052 H\n0.259104 0.900208 0.647948 H\n0.240896 0.400208 0.147948 H\n0.687639 0.053066 0.251004 H\n0.812361 0.553066 0.751004 H\n0.312361 0.946934 0.748996 H\n0.187639 0.446934 0.248996 H\n0.604622 0.908935 0.313108 H\n0.895378 0.408935 0.813108 H\n0.395377 0.091065 0.686892 H\n0.104622 0.591065 0.186892 H\n0.658874 0.977377 0.407661 H\n0.841126 0.477377 0.907661 H\n0.341126 0.022623 0.592339 H\n0.158874 0.522623 0.092339 H\n0.683745 0.864014 0.364551 H\n0.816255 0.364014 0.864551 H\n0.316255 0.135986 0.635449 H\n0.183745 0.635986 0.135449 H\n0.895028 0.908902 0.382598 H\n0.604972 0.408902 0.882598 H\n0.104972 0.091098 0.617402 H\n0.395028 0.591098 0.117402 H\n0.850887 0.016386 0.427030 H\n0.649113 0.516386 0.927030 H\n0.149113 0.983614 0.572970 H\n0.350887 0.483614 0.072970 H\n0.937669 0.989264 0.347699 H\n0.562331 0.489264 0.847699 H\n0.062331 0.010736 0.652301 H\n0.437669 0.510736 0.152301 H\n0.861867 0.766487 0.331647 H\n0.638133 0.266487 0.831647 H\n0.138133 0.233513 0.668353 H\n0.361867 0.733513 0.168353 H\n0.912386 0.668831 0.259886 H\n0.587614 0.168831 0.759886 H\n0.087614 0.331169 0.740114 H\n0.412386 0.831169 0.240114 H\n0.790663 0.688775 0.254658 H\n0.709337 0.188775 0.754658 H\n0.209337 0.311225 0.745342 H\n0.290663 0.811225 0.245342 H\n0.840104 0.633505 0.064926 H\n0.659896 0.133505 0.564926 H\n0.159896 0.366495 0.935074 H\n0.340104 0.866495 0.435074 H\n0.959240 0.634705 0.093108 H\n0.540760 0.134705 0.593108 H\n0.040760 0.365295 0.906892 H\n0.459240 0.865295 0.406892 H\n0.922115 0.694179 0.032874 H\n0.577885 0.194179 0.532874 H\n0.077885 0.305821 0.967126 H\n0.422115 0.805821 0.467126 H\n0.040847 0.839923 0.169361 H\n0.459153 0.339923 0.669361 H\n0.959153 0.160077 0.830639 H\n0.540847 0.660077 0.330639 H\n0.058232 0.759427 0.210145 H\n0.441768 0.259427 0.710145 H\n0.941768 0.240573 0.789855 H\n0.558232 0.740573 0.289855 H\n0.019695 0.864721 0.277246 H\n0.480305 0.364721 0.777246 H\n0.980305 0.135279 0.722754 H\n0.519695 0.635279 0.222754 H\n0.701382 0.775060 0.945622 H\n0.798618 0.275060 0.445622 H\n0.298618 0.224940 0.054378 H\n0.201382 0.724940 0.554378 H\n0.837569 0.772520 0.976917 H\n0.662431 0.272520 0.476917 H\n0.162431 0.227480 0.023083 H\n0.337569 0.727480 0.523083 H\n0.773048 0.886922 0.996418 H\n0.726952 0.386922 0.496418 H\n0.226952 0.113078 0.003582 H\n0.273048 0.613078 0.503582 H\n0.140325 0.742874 0.022881 H\n0.359675 0.242874 0.522881 H\n0.859675 0.257126 0.977119 H\n0.640325 0.757126 0.477119 H\n0.190194 0.849348 0.071797 H\n0.309806 0.349348 0.571797 H\n0.809806 0.150652 0.928203 H\n0.690194 0.650652 0.428203 H\n0.264015 0.755936 0.034919 H\n0.235985 0.255936 0.534919 H\n0.735985 0.244064 0.965081 H\n0.764015 0.744064 0.465081 H\n0.367918 0.845007 0.946939 H\n0.132082 0.345007 0.446939 H\n0.632082 0.154993 0.053061 H\n0.867918 0.654993 0.553061 H\n0.284371 0.930902 0.990429 H\n0.215629 0.430902 0.490429 H\n0.715629 0.069098 0.009571 H\n0.784371 0.569098 0.509571 H\n0.307132 0.887767 0.880822 H\n0.192868 0.387767 0.380822 H\n0.692868 0.112233 0.119178 H\n0.807132 0.612233 0.619178 H\n0.071001 0.564783 0.878116 H\n0.428999 0.064783 0.378116 H\n0.928999 0.435217 0.121884 H\n0.571001 0.935217 0.621884 H\n0.981917 0.563436 0.806236 H\n0.518083 0.063436 0.306236 H\n0.018083 0.436564 0.193764 H\n0.481917 0.936564 0.693764 H\n0.007724 0.661179 0.893288 H\n0.492276 0.161179 0.393288 H\n0.992276 0.338821 0.106712 H\n0.507724 0.838821 0.606712 H\n0.207704 0.533038 0.645357 H\n0.292296 0.033038 0.145357 H\n0.792296 0.466962 0.354643 H\n0.707704 0.966962 0.854643 H\n0.098015 0.492329 0.661286 H\n0.401985 0.992329 0.161286 H\n0.901985 0.507671 0.338714 H\n0.598015 0.007671 0.838714 H\n0.197901 0.478867 0.715760 H\n0.302099 0.978867 0.215760 H\n0.802099 0.521133 0.284240 H\n0.697901 0.021133 0.784240 H\n0.036928 0.753325 0.761322 H\n0.463072 0.253325 0.261322 H\n0.963072 0.246675 0.238678 H\n0.536928 0.746675 0.738678 H\n0.997178 0.647289 0.692458 H\n0.502822 0.147289 0.192458 H\n0.002821 0.352711 0.307542 H\n0.497179 0.852711 0.807542 H\n0.099088 0.692601 0.668027 H\n0.400912 0.192601 0.168027 H\n0.900912 0.307399 0.331973 H\n0.599088 0.807399 0.831973 H\n0.263667 0.566215 0.951985 H\n0.236333 0.066215 0.451985 H\n0.736333 0.433785 0.048015 H\n0.763667 0.933785 0.548015 H\n0.354909 0.499565 0.890294 H\n0.145091 0.999565 0.390294 H\n0.645091 0.500435 0.109706 H\n0.854909 0.000435 0.609706 H\n0.240776 0.493187 0.847788 H\n0.259224 0.993187 0.347788 H\n0.759224 0.506813 0.152212 H\n0.740776 0.006813 0.652212 H\n0.351808 0.531204 0.695556 H\n0.148192 0.031204 0.195556 H\n0.648192 0.468796 0.304444 H\n0.851808 0.968796 0.804444 H\n0.443695 0.520508 0.760138 H\n0.056305 0.020508 0.260138 H\n0.556305 0.479492 0.239862 H\n0.943695 0.979492 0.739862 H\n0.441817 0.612338 0.732681 H\n0.058183 0.112338 0.232681 H\n0.558183 0.387662 0.267319 H\n0.941817 0.887662 0.767319 H\n0.465616 0.731465 0.902597 H\n0.034384 0.231465 0.402597 H\n0.534385 0.268535 0.097403 H\n0.965615 0.768535 0.597403 H\n0.476257 0.638859 0.928254 H\n0.023743 0.138859 0.428254 H\n0.523743 0.361141 0.071746 H\n0.976257 0.861141 0.571746 H\n0.403302 0.725890 0.989574 H\n0.096698 0.225890 0.489574 H\n0.596698 0.274110 0.010426 H\n0.903302 0.774110 0.510426 H\n0.098842 0.881289 0.856056 H\n0.401158 0.381289 0.356056 H\n0.901158 0.118711 0.143944 H\n0.598842 0.618711 0.643944 H\n0.021463 0.823310 0.918150 H\n0.478537 0.323310 0.418150 H\n0.978537 0.176690 0.081850 H\n0.521463 0.676690 0.581850 H\n0.103245 0.926844 0.982383 H\n0.396755 0.426844 0.482383 H\n0.896755 0.073156 0.017617 H\n0.603245 0.573156 0.517617 H\n0.803345 0.855877 0.187129 C\n0.696655 0.355877 0.687129 C\n0.196655 0.144123 0.812871 C\n0.303345 0.644123 0.312871 C\n0.656410 0.724864 0.093465 C\n0.843590 0.224864 0.593465 C\n0.343590 0.275136 0.906535 C\n0.156410 0.775136 0.406535 C\n0.622203 0.899604 0.126702 C\n0.877797 0.399604 0.626702 C\n0.377797 0.100396 0.873298 C\n0.122203 0.600396 0.373298 C\n0.231411 0.694443 0.836855 C\n0.268589 0.194443 0.336855 C\n0.768589 0.305557 0.163145 C\n0.731411 0.805557 0.663145 C\n0.199688 0.784487 0.022079 C\n0.300312 0.284487 0.522079 C\n0.800312 0.215513 0.977921 C\n0.699688 0.715513 0.477921 C\n0.301100 0.871178 0.936244 C\n0.198900 0.371178 0.436244 C\n0.698900 0.128822 0.063756 C\n0.801100 0.628822 0.563756 C\n0.751012 0.053147 0.287194 C\n0.748988 0.553147 0.787194 C\n0.248988 0.946853 0.712806 C\n0.251012 0.446853 0.212806 C\n0.670561 0.920859 0.348659 C\n0.829439 0.420859 0.848659 C\n0.329439 0.079141 0.651341 C\n0.170561 0.579141 0.151341 C\n0.874534 0.965157 0.368150 C\n0.625466 0.465157 0.868150 C\n0.125466 0.034843 0.631850 C\n0.374534 0.534843 0.131850 C\n0.860188 0.719683 0.266201 C\n0.639812 0.219683 0.766201 C\n0.139812 0.280317 0.733799 C\n0.360188 0.780317 0.233799 C\n0.902374 0.675172 0.084795 C\n0.597626 0.175172 0.584795 C\n0.097626 0.324828 0.915205 C\n0.402374 0.824828 0.415205 C\n0.012358 0.813941 0.214159 C\n0.487642 0.313941 0.714159 C\n0.987642 0.186059 0.785841 C\n0.512358 0.686059 0.285841 C\n0.039149 0.602852 0.845360 C\n0.460851 0.102852 0.345360 C\n0.960851 0.397148 0.154640 C\n0.539149 0.897148 0.654640 C\n0.162625 0.524172 0.693072 C\n0.337375 0.024172 0.193072 C\n0.837375 0.475828 0.306928 C\n0.662625 0.975828 0.806928 C\n0.059154 0.687408 0.720367 C\n0.440846 0.187408 0.220367 C\n0.940846 0.312592 0.279633 C\n0.559154 0.812592 0.779633 C\n0.293146 0.538347 0.888330 C\n0.206854 0.038347 0.388330 C\n0.706854 0.461653 0.111670 C\n0.793146 0.961653 0.611670 C\n0.396937 0.567549 0.749210 C\n0.103063 0.067549 0.249210 C\n0.603062 0.432451 0.250790 C\n0.896938 0.932451 0.750790 C\n0.426447 0.687876 0.925133 C\n0.073553 0.187876 0.425133 C\n0.573553 0.312124 0.074867 C\n0.926447 0.812124 0.574867 C\n",
"nsites": 328,
"nelements": 6,
"elements": [
"K",
"Si",
"B",
"P",
"H",
"C"
],
"chemical_system": "B-C-H-K-P-Si",
"density": 0.9530539863069554,
"density_atomic": 0.08639753953010698,
"volume": 3796.4044090133116,
"volume_molar": 6.970268821025236,
"formula_full": "K8 Si16 B8 P8 H216 C72",
"formula_reduced": "KSi2BP(H3C)9",
"formula_anonymous": "ABCD2E9F27",
"energy": -1656.61096414,
"energy_per_atom": -5.0506431833536585,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1656.61096414,
"band_gap": 2.7658,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.467000Z",
"spacegroup": 14
},
{
"id": "mp-1197526",
"created_at": "2022-09-04T14:40:27.309264Z",
"structure_string": "Cs12 V12 P48 O144\n1.0\n14.821068 -0.000000 0.000000\n0.000000 14.821068 0.000000\n0.000000 0.000000 14.821068\nCs V P O\n12 12 48 144\ndirect\n0.000000 -0.000000 0.500000 Cs\n0.000000 0.500000 0.000000 Cs\n0.500000 -0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.156911 0.156911 0.156911 Cs\n0.843089 0.656911 0.343089 Cs\n0.343089 0.843089 0.656911 Cs\n0.656911 0.343089 0.843089 Cs\n0.843089 0.843089 0.843089 Cs\n0.156911 0.343089 0.656911 Cs\n0.656911 0.156911 0.343089 Cs\n0.343089 0.656911 0.156911 Cs\n0.000000 -0.000000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.500000 -0.000000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.189593 0.810407 0.310407 V\n0.810407 0.310407 0.189593 V\n0.310407 0.189593 0.810407 V\n0.689593 0.689593 0.689593 V\n0.810407 0.189593 0.689593 V\n0.189593 0.689593 0.810407 V\n0.689593 0.810407 0.189593 V\n0.310407 0.310407 0.310407 V\n0.022419 0.915446 0.212459 P\n0.977581 0.415446 0.287541 P\n0.477581 0.084554 0.712459 P\n0.522419 0.584554 0.787541 P\n0.212459 0.022419 0.915446 P\n0.287541 0.977581 0.415446 P\n0.712459 0.477581 0.084554 P\n0.787541 0.522419 0.584554 P\n0.915446 0.212459 0.022419 P\n0.415446 0.287541 0.977581 P\n0.084554 0.712459 0.477581 P\n0.584554 0.787541 0.522419 P\n0.977581 0.084554 0.787541 P\n0.022419 0.584554 0.712459 P\n0.522419 0.915446 0.287541 P\n0.477581 0.415446 0.212459 P\n0.787541 0.977581 0.084554 P\n0.712459 0.022419 0.584554 P\n0.287541 0.522419 0.915446 P\n0.212459 0.477581 0.415446 P\n0.084554 0.787541 0.977581 P\n0.584554 0.712459 0.022419 P\n0.915446 0.287541 0.522419 P\n0.415446 0.212459 0.477581 P\n0.049626 0.722090 0.165760 P\n0.950374 0.222090 0.334240 P\n0.450374 0.277910 0.665760 P\n0.549626 0.777910 0.834240 P\n0.165760 0.049626 0.722090 P\n0.334240 0.950374 0.222090 P\n0.665760 0.450374 0.277910 P\n0.834240 0.549626 0.777910 P\n0.722090 0.165760 0.049626 P\n0.222090 0.334240 0.950374 P\n0.277910 0.665760 0.450374 P\n0.777910 0.834240 0.549626 P\n0.950374 0.277910 0.834240 P\n0.049626 0.777910 0.665760 P\n0.549626 0.722090 0.334240 P\n0.450374 0.222090 0.165760 P\n0.834240 0.950374 0.277910 P\n0.665760 0.049626 0.777910 P\n0.334240 0.549626 0.722090 P\n0.165760 0.450374 0.222090 P\n0.277910 0.834240 0.950374 P\n0.777910 0.665760 0.049626 P\n0.722090 0.334240 0.549626 P\n0.222090 0.165760 0.450374 P\n0.994574 0.816438 0.178882 O\n0.005426 0.316438 0.321118 O\n0.505426 0.183562 0.678882 O\n0.494574 0.683562 0.821118 O\n0.178882 0.994574 0.816438 O\n0.321118 0.005426 0.316438 O\n0.678882 0.505426 0.183562 O\n0.821118 0.494574 0.683562 O\n0.816438 0.178882 0.994574 O\n0.316438 0.321118 0.005426 O\n0.183562 0.678882 0.505426 O\n0.683562 0.821118 0.494574 O\n0.005426 0.183562 0.821118 O\n0.994574 0.683562 0.678882 O\n0.494574 0.816438 0.321118 O\n0.505426 0.316438 0.178882 O\n0.821118 0.005426 0.183562 O\n0.678882 0.994574 0.683562 O\n0.321118 0.494574 0.816438 O\n0.178882 0.505426 0.316438 O\n0.183562 0.821118 0.005426 O\n0.683562 0.678882 0.994574 O\n0.816438 0.321118 0.494574 O\n0.316438 0.178882 0.505426 O\n0.943432 0.937974 0.282171 O\n0.056568 0.437974 0.217829 O\n0.556568 0.062026 0.782171 O\n0.443432 0.562026 0.717829 O\n0.282171 0.943432 0.937974 O\n0.217829 0.056568 0.437974 O\n0.782171 0.556568 0.062026 O\n0.717829 0.443432 0.562026 O\n0.937974 0.282171 0.943432 O\n0.437974 0.217829 0.056568 O\n0.062026 0.782171 0.556568 O\n0.562026 0.717829 0.443432 O\n0.056568 0.062026 0.717829 O\n0.943432 0.562026 0.782171 O\n0.443432 0.937974 0.217829 O\n0.556568 0.437974 0.282171 O\n0.717829 0.056568 0.062026 O\n0.782171 0.943432 0.562026 O\n0.217829 0.443432 0.937974 O\n0.282171 0.556568 0.437974 O\n0.062026 0.717829 0.056568 O\n0.562026 0.782171 0.943432 O\n0.937974 0.217829 0.443432 O\n0.437974 0.282171 0.556568 O\n0.020691 0.980158 0.134708 O\n0.979309 0.480158 0.365292 O\n0.479309 0.019842 0.634708 O\n0.520691 0.519842 0.865292 O\n0.134708 0.020691 0.980158 O\n0.365292 0.979309 0.480158 O\n0.634708 0.479309 0.019842 O\n0.865292 0.520691 0.519842 O\n0.980158 0.134708 0.020691 O\n0.480158 0.365292 0.979309 O\n0.019842 0.634708 0.479309 O\n0.519842 0.865292 0.520691 O\n0.979309 0.019842 0.865292 O\n0.020691 0.519842 0.634708 O\n0.520691 0.980158 0.365292 O\n0.479309 0.480158 0.134708 O\n0.865292 0.979309 0.019842 O\n0.634708 0.020691 0.519842 O\n0.365292 0.520691 0.980158 O\n0.134708 0.479309 0.480158 O\n0.019842 0.865292 0.979309 O\n0.519842 0.634708 0.020691 O\n0.980158 0.365292 0.520691 O\n0.480158 0.134708 0.479309 O\n0.108783 0.913189 0.266501 O\n0.891217 0.413189 0.233499 O\n0.391217 0.086811 0.766501 O\n0.608783 0.586811 0.733499 O\n0.266501 0.108783 0.913189 O\n0.233499 0.891217 0.413189 O\n0.766501 0.391217 0.086811 O\n0.733499 0.608783 0.586811 O\n0.913189 0.266501 0.108783 O\n0.413189 0.233499 0.891217 O\n0.086811 0.766501 0.391217 O\n0.586811 0.733499 0.608783 O\n0.891217 0.086811 0.733499 O\n0.108783 0.586811 0.766501 O\n0.608783 0.913189 0.233499 O\n0.391217 0.413189 0.266501 O\n0.733499 0.891217 0.086811 O\n0.766501 0.108783 0.586811 O\n0.233499 0.608783 0.913189 O\n0.266501 0.391217 0.413189 O\n0.086811 0.733499 0.891217 O\n0.586811 0.766501 0.108783 O\n0.913189 0.233499 0.608783 O\n0.413189 0.266501 0.391217 O\n0.143358 0.735659 0.205920 O\n0.856642 0.235659 0.294080 O\n0.356642 0.264341 0.705920 O\n0.643358 0.764341 0.794080 O\n0.205920 0.143358 0.735659 O\n0.294080 0.856642 0.235659 O\n0.705920 0.356642 0.264341 O\n0.794080 0.643358 0.764341 O\n0.735659 0.205920 0.143358 O\n0.235659 0.294080 0.856642 O\n0.264341 0.705920 0.356642 O\n0.764341 0.794080 0.643358 O\n0.856642 0.264341 0.794080 O\n0.143358 0.764341 0.705920 O\n0.643358 0.735659 0.294080 O\n0.356642 0.235659 0.205920 O\n0.794080 0.856642 0.264341 O\n0.705920 0.143358 0.764341 O\n0.294080 0.643358 0.735659 O\n0.205920 0.356642 0.235659 O\n0.264341 0.794080 0.856642 O\n0.764341 0.705920 0.143358 O\n0.735659 0.294080 0.643358 O\n0.235659 0.205920 0.356642 O\n0.992737 0.645217 0.192637 O\n0.007263 0.145217 0.307363 O\n0.507263 0.354783 0.692637 O\n0.492737 0.854783 0.807363 O\n0.192637 0.992737 0.645217 O\n0.307363 0.007263 0.145217 O\n0.692637 0.507263 0.354783 O\n0.807363 0.492737 0.854783 O\n0.645217 0.192637 0.992737 O\n0.145217 0.307363 0.007263 O\n0.354783 0.692637 0.507263 O\n0.854783 0.807363 0.492737 O\n0.007263 0.354783 0.807363 O\n0.992737 0.854783 0.692637 O\n0.492737 0.645217 0.307363 O\n0.507263 0.145217 0.192637 O\n0.807363 0.007263 0.354783 O\n0.692637 0.992737 0.854783 O\n0.307363 0.492737 0.645217 O\n0.192637 0.507263 0.145217 O\n0.354783 0.807363 0.007263 O\n0.854783 0.692637 0.992737 O\n0.645217 0.307363 0.492737 O\n0.145217 0.192637 0.507263 O\n",
"nsites": 216,
"nelements": 4,
"elements": [
"Cs",
"V",
"P",
"O"
],
"chemical_system": "Cs-O-P-V",
"density": 3.0586616460558824,
"density_atomic": 0.06634607748682642,
"volume": 3255.6559209229613,
"volume_molar": 9.076860287928474,
"formula_full": "Cs12 V12 P48 O144",
"formula_reduced": "CsV(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -1661.98153858,
"energy_per_atom": -7.6943589749074075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1542.65353858,
"band_gap": 0.0170000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9999984,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.846000Z",
"spacegroup": 205
},
{
"id": "mp-1195290",
"created_at": "2022-09-04T14:42:02.166147Z",
"structure_string": "Ga12 Si20 P40 H144 C48 N16 Cl44\n1.0\n-14.253279 0.000000 0.680234\n-0.021990 0.000000 -15.269059\n0.000000 -26.207070 0.000000\nGa Si P H C N Cl\n12 20 40 144 48 16 44\ndirect\n0.763005 0.859704 0.812750 Ga\n0.236995 0.640296 0.312750 Ga\n0.236995 0.140296 0.187250 Ga\n0.763005 0.359704 0.687250 Ga\n0.742777 0.709334 0.457096 Ga\n0.257223 0.790666 0.957096 Ga\n0.257223 0.290666 0.542904 Ga\n0.742777 0.209335 0.042904 Ga\n0.700795 0.608964 0.825798 Ga\n0.299205 0.891036 0.325798 Ga\n0.299205 0.391036 0.174202 Ga\n0.700795 0.108964 0.674202 Ga\n0.232926 0.743354 0.623147 Si\n0.767074 0.756646 0.123147 Si\n0.767074 0.256646 0.376853 Si\n0.232926 0.243354 0.876853 Si\n0.097500 0.561946 0.635393 Si\n0.902500 0.938054 0.135393 Si\n0.902500 0.438054 0.364607 Si\n0.097500 0.061946 0.864607 Si\n0.343504 0.703983 0.514176 Si\n0.656496 0.796017 0.014176 Si\n0.656496 0.296017 0.485824 Si\n0.343504 0.203983 0.985824 Si\n0.177199 0.950055 0.602956 Si\n0.822801 0.549945 0.102956 Si\n0.822801 0.049945 0.397044 Si\n0.177199 0.450055 0.897044 Si\n0.312392 0.764485 0.741409 Si\n0.687608 0.735515 0.241409 Si\n0.687608 0.235515 0.258591 Si\n0.312392 0.264485 0.758591 Si\n0.400370 0.716374 0.632595 P\n0.599630 0.783626 0.132595 P\n0.599630 0.283626 0.367405 P\n0.400370 0.216374 0.867405 P\n0.063798 0.766536 0.619038 P\n0.936202 0.733464 0.119038 P\n0.936202 0.233464 0.380962 P\n0.063798 0.266536 0.880962 P\n0.961052 0.794893 0.677892 P\n0.038948 0.705107 0.177892 P\n0.038948 0.205107 0.322108 P\n0.961052 0.294893 0.822108 P\n0.955793 0.765253 0.559810 P\n0.044207 0.734747 0.059810 P\n0.044207 0.234747 0.440190 P\n0.955793 0.265253 0.940190 P\n0.476508 0.597930 0.647942 P\n0.523492 0.902070 0.147942 P\n0.523492 0.402070 0.352058 P\n0.476508 0.097930 0.852058 P\n0.531806 0.795702 0.630231 P\n0.468194 0.704298 0.130231 P\n0.468194 0.204298 0.369769 P\n0.531806 0.295702 0.869769 P\n0.863255 0.717766 0.624889 P\n0.136745 0.782234 0.124889 P\n0.136745 0.282234 0.375111 P\n0.863255 0.217766 0.875111 P\n0.580088 0.693630 0.685703 P\n0.419912 0.806370 0.185703 P\n0.419912 0.306370 0.314297 P\n0.580088 0.193630 0.814297 P\n0.885436 0.858658 0.612958 P\n0.114564 0.641342 0.112958 P\n0.114564 0.141342 0.387042 P\n0.885436 0.358658 0.887042 P\n0.592170 0.669490 0.603710 P\n0.407830 0.830510 0.103710 P\n0.407830 0.330510 0.396290 P\n0.592170 0.169490 0.896290 P\n0.253014 0.534254 0.673530 H\n0.746986 0.965746 0.173530 H\n0.746986 0.465746 0.326470 H\n0.253014 0.034254 0.826470 H\n0.200881 0.438790 0.644386 H\n0.799119 0.061210 0.144386 H\n0.799119 0.561210 0.355614 H\n0.200881 0.938790 0.855614 H\n0.255390 0.520535 0.605496 H\n0.744610 0.979465 0.105496 H\n0.744610 0.479465 0.394504 H\n0.255390 0.020535 0.894504 H\n0.063671 0.532068 0.543733 H\n0.936329 0.967932 0.043733 H\n0.936329 0.467932 0.456267 H\n0.063671 0.032068 0.956267 H\n0.018801 0.447219 0.584277 H\n0.981199 0.052781 0.084277 H\n0.981199 0.552781 0.415723 H\n0.018801 0.947219 0.915723 H\n0.957080 0.544746 0.578688 H\n0.042920 0.955254 0.078688 H\n0.042920 0.455254 0.421312 H\n0.957080 0.044746 0.921312 H\n0.959570 0.571704 0.693904 H\n0.040430 0.928296 0.193904 H\n0.040430 0.428296 0.306096 H\n0.959570 0.071704 0.806096 H\n0.021297 0.475731 0.703668 H\n0.978703 0.024269 0.203668 H\n0.978703 0.524269 0.296332 H\n0.021297 0.975731 0.796332 H\n0.067451 0.577335 0.728585 H\n0.932549 0.922665 0.228585 H\n0.932549 0.422665 0.271415 H\n0.067451 0.077335 0.771415 H\n0.339677 0.940665 0.568982 H\n0.660323 0.559335 0.068982 H\n0.660323 0.059335 0.431018 H\n0.339677 0.440665 0.931018 H\n0.319925 0.044588 0.595766 H\n0.680075 0.455412 0.095766 H\n0.680075 0.955412 0.404234 H\n0.319925 0.544588 0.904234 H\n0.340621 0.955159 0.636805 H\n0.659379 0.544841 0.136805 H\n0.659379 0.044841 0.363195 H\n0.340621 0.455159 0.863195 H\n0.480950 0.810557 0.509283 H\n0.519050 0.689443 0.009283 H\n0.519050 0.189443 0.490717 H\n0.480950 0.310557 0.990717 H\n0.429442 0.790151 0.449028 H\n0.570558 0.709849 0.949028 H\n0.570558 0.209849 0.550972 H\n0.429442 0.290151 0.050972 H\n0.374139 0.861128 0.492024 H\n0.625861 0.638872 0.992024 H\n0.625861 0.138872 0.507976 H\n0.374139 0.361128 0.007976 H\n0.139049 0.735932 0.743442 H\n0.860951 0.764068 0.243442 H\n0.860951 0.264068 0.256558 H\n0.139049 0.235932 0.756558 H\n0.179685 0.797961 0.796612 H\n0.820315 0.702039 0.296612 H\n0.820315 0.202039 0.203388 H\n0.179685 0.297961 0.703388 H\n0.168515 0.850605 0.736479 H\n0.831485 0.649395 0.236479 H\n0.831485 0.149395 0.263521 H\n0.168515 0.350605 0.763521 H\n0.372134 0.544382 0.521212 H\n0.627866 0.955618 0.021212 H\n0.627866 0.455618 0.478788 H\n0.372134 0.044382 0.978788 H\n0.402381 0.588501 0.460599 H\n0.597619 0.911499 0.960599 H\n0.597619 0.411499 0.539401 H\n0.402381 0.088501 0.039401 H\n0.480422 0.607567 0.511991 H\n0.519578 0.892433 0.011991 H\n0.519578 0.392433 0.488009 H\n0.480422 0.107567 0.988009 H\n0.419882 0.651130 0.772989 H\n0.580118 0.848870 0.272989 H\n0.580118 0.348870 0.227011 H\n0.419882 0.151130 0.727011 H\n0.333207 0.676951 0.818084 H\n0.666793 0.823049 0.318084 H\n0.666793 0.323049 0.181916 H\n0.333207 0.176951 0.681916 H\n0.302103 0.607234 0.765716 H\n0.697897 0.892766 0.265716 H\n0.697897 0.392766 0.234284 H\n0.302103 0.107234 0.734284 H\n0.154900 0.990915 0.693824 H\n0.845100 0.509085 0.193824 H\n0.845100 0.009085 0.306176 H\n0.154900 0.490915 0.806176 H\n0.137559 0.080098 0.651504 H\n0.862441 0.419902 0.151504 H\n0.862441 0.919902 0.348496 H\n0.137559 0.580098 0.848496 H\n0.047291 0.997796 0.659344 H\n0.952709 0.502204 0.159344 H\n0.952709 0.002204 0.340656 H\n0.047291 0.497796 0.840656 H\n0.185453 0.757565 0.493704 H\n0.814547 0.742435 0.993704 H\n0.814547 0.242435 0.506296 H\n0.185453 0.257565 0.006296 H\n0.225789 0.686382 0.446132 H\n0.774212 0.813618 0.946132 H\n0.774212 0.313618 0.553868 H\n0.225789 0.186382 0.053868 H\n0.181223 0.640966 0.503860 H\n0.818777 0.859034 0.003860 H\n0.818777 0.359034 0.496140 H\n0.181223 0.140966 0.996140 H\n0.044557 0.962887 0.541849 H\n0.955443 0.537113 0.041849 H\n0.955443 0.037113 0.458151 H\n0.044557 0.462887 0.958151 H\n0.129701 0.050923 0.536528 H\n0.870299 0.449077 0.036528 H\n0.870299 0.949077 0.463472 H\n0.129701 0.550923 0.963472 H\n0.152732 0.947736 0.508996 H\n0.847268 0.552264 0.008996 H\n0.847268 0.052264 0.491004 H\n0.152732 0.447736 0.991004 H\n0.374396 0.919030 0.735927 H\n0.625604 0.580970 0.235927 H\n0.625604 0.080970 0.264073 H\n0.374396 0.419030 0.764073 H\n0.387718 0.873811 0.798050 H\n0.612282 0.626189 0.298050 H\n0.612282 0.126189 0.201950 H\n0.387718 0.373811 0.701950 H\n0.467078 0.847696 0.749011 H\n0.532922 0.652304 0.249011 H\n0.532922 0.152304 0.250989 H\n0.467078 0.347696 0.750989 H\n0.212951 0.509960 0.640159 C\n0.787049 0.990040 0.140159 C\n0.787049 0.490040 0.359841 C\n0.212951 0.009960 0.859841 C\n0.027573 0.518786 0.580138 C\n0.972427 0.981214 0.080138 C\n0.972427 0.481214 0.419862 C\n0.027573 0.018786 0.919862 C\n0.030276 0.546406 0.696032 C\n0.969724 0.953594 0.196032 C\n0.969724 0.453594 0.303968 C\n0.030276 0.046406 0.803968 C\n0.306507 0.973743 0.601054 C\n0.693493 0.526257 0.101054 C\n0.693493 0.026257 0.398946 C\n0.306507 0.473743 0.898946 C\n0.413347 0.801009 0.489468 C\n0.586653 0.698991 0.989468 C\n0.586653 0.198991 0.510532 C\n0.413347 0.301009 0.010532 C\n0.188217 0.789776 0.755225 C\n0.811783 0.710224 0.255225 C\n0.811783 0.210224 0.244775 C\n0.188217 0.289776 0.744775 C\n0.405763 0.601490 0.501845 C\n0.594237 0.898510 0.001845 C\n0.594237 0.398510 0.498155 C\n0.405763 0.101490 0.998155 C\n0.345502 0.665230 0.777288 C\n0.654498 0.834770 0.277288 C\n0.654498 0.334770 0.222712 C\n0.345502 0.165230 0.722712 C\n0.123764 0.009324 0.657208 C\n0.876236 0.490676 0.157208 C\n0.876236 0.990676 0.342792 C\n0.123764 0.509324 0.842792 C\n0.222326 0.696834 0.487531 C\n0.777674 0.803166 0.987531 C\n0.777674 0.303166 0.512469 C\n0.222326 0.196834 0.012469 C\n0.120252 0.979625 0.541754 C\n0.879748 0.520375 0.041754 C\n0.879748 0.020375 0.458246 C\n0.120252 0.479625 0.958246 C\n0.393315 0.860113 0.756972 C\n0.606685 0.639887 0.256972 C\n0.606685 0.139887 0.243028 C\n0.393315 0.360113 0.743028 C\n0.161450 0.832679 0.613294 N\n0.838550 0.667321 0.113294 N\n0.838550 0.167321 0.386706 N\n0.161450 0.332679 0.886706 N\n0.128369 0.677960 0.626493 N\n0.871631 0.822040 0.126493 N\n0.871631 0.322040 0.373507 N\n0.128369 0.177960 0.873507 N\n0.315139 0.743304 0.673327 N\n0.684861 0.756696 0.173327 N\n0.684861 0.256696 0.326673 N\n0.315139 0.243304 0.826673 N\n0.326196 0.718250 0.582724 N\n0.673804 0.781750 0.082724 N\n0.673804 0.281750 0.417276 N\n0.326196 0.218250 0.917276 N\n0.715423 0.818877 0.510268 Cl\n0.284577 0.681123 0.010268 Cl\n0.284577 0.181123 0.489732 Cl\n0.715423 0.318877 0.989732 Cl\n0.649259 0.752612 0.838461 Cl\n0.350741 0.747388 0.338461 Cl\n0.350741 0.247388 0.161539 Cl\n0.649259 0.252612 0.661539 Cl\n0.799580 0.620268 0.763379 Cl\n0.200420 0.879732 0.263379 Cl\n0.200420 0.379732 0.236621 Cl\n0.799580 0.120268 0.736621 Cl\n0.745931 0.868369 0.730080 Cl\n0.254069 0.631631 0.230080 Cl\n0.254069 0.131631 0.269920 Cl\n0.745931 0.368369 0.769920 Cl\n0.897925 0.817760 0.837868 Cl\n0.102075 0.682240 0.337868 Cl\n0.102075 0.182240 0.162132 Cl\n0.897925 0.317760 0.662132 Cl\n0.777482 0.595561 0.504429 Cl\n0.222518 0.904439 0.004429 Cl\n0.222518 0.404439 0.495571 Cl\n0.777482 0.095561 0.995571 Cl\n0.718227 0.974270 0.854188 Cl\n0.281773 0.525730 0.354188 Cl\n0.281773 0.025730 0.145812 Cl\n0.718227 0.474270 0.645812 Cl\n0.617598 0.677681 0.410492 Cl\n0.382402 0.822319 0.910492 Cl\n0.382402 0.322319 0.589508 Cl\n0.617598 0.177681 0.089508 Cl\n0.862056 0.748410 0.407427 Cl\n0.137944 0.751590 0.907427 Cl\n0.137944 0.251590 0.592573 Cl\n0.862056 0.248410 0.092573 Cl\n0.568596 0.539219 0.807413 Cl\n0.431404 0.960781 0.307413 Cl\n0.431404 0.460781 0.192587 Cl\n0.568596 0.039219 0.692587 Cl\n0.759087 0.571028 0.898488 Cl\n0.240913 0.928972 0.398488 Cl\n0.240913 0.428972 0.101512 Cl\n0.759087 0.071028 0.601512 Cl\n",
"nsites": 324,
"nelements": 7,
"elements": [
"Ga",
"Si",
"P",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-Ga-H-N-P-Si",
"density": 1.4972454468269762,
"density_atomic": 0.05680278550441748,
"volume": 5703.945627363695,
"volume_molar": 10.601840572645273,
"formula_full": "Ga12 Si20 P40 H144 C48 N16 Cl44",
"formula_reduced": "Ga3Si5P10H36C12N4Cl11",
"formula_anonymous": "A3B4C5D10E11F12G36",
"energy": -1662.5520139399998,
"energy_per_atom": -5.1313333763580244,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1635.53601394,
"band_gap": 3.1262,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.314000Z",
"spacegroup": 14
},
{
"id": "mp-6120",
"created_at": "2022-09-04T14:42:57.250458Z",
"structure_string": "Sr32 Al48 Mo8 O128\n1.0\n-9.554388 -9.554388 9.501870\n-9.554388 9.554388 -9.501870\n9.554388 -9.554388 -9.501870\nSr Al Mo O\n32 48 8 128\ndirect\n0.505942 0.752971 0.502971 Sr\n0.750000 0.497029 0.002971 Sr\n0.005942 0.002971 0.252971 Sr\n0.250000 0.747029 0.752971 Sr\n0.494058 0.247029 0.497029 Sr\n0.250000 0.502971 0.997029 Sr\n0.994058 0.997029 0.747029 Sr\n0.750000 0.252971 0.247029 Sr\n0.008948 0.504474 0.254474 Sr\n0.750000 0.745526 0.754474 Sr\n0.508948 0.754474 0.004474 Sr\n0.250000 0.995526 0.504474 Sr\n0.991052 0.495526 0.745526 Sr\n0.250000 0.254474 0.245526 Sr\n0.491052 0.245526 0.995526 Sr\n0.750000 0.004474 0.495526 Sr\n0.243348 0.739071 0.241073 Sr\n0.502002 0.497725 0.741073 Sr\n0.743348 0.741073 0.239071 Sr\n0.497998 0.995723 0.739071 Sr\n0.756652 0.260929 0.758927 Sr\n0.497998 0.502275 0.258927 Sr\n0.256652 0.258927 0.760929 Sr\n0.502002 0.004277 0.260929 Sr\n0.997998 0.239071 0.495723 Sr\n0.256652 0.997725 0.995723 Sr\n0.002002 0.241073 0.997725 Sr\n0.756652 0.495723 0.497725 Sr\n0.002002 0.760929 0.504277 Sr\n0.743348 0.002275 0.004277 Sr\n0.997998 0.758927 0.002275 Sr\n0.243348 0.504277 0.502275 Sr\n0.877778 0.506595 0.878709 Al\n0.372114 0.500931 0.378709 Al\n0.377778 0.378709 0.006595 Al\n0.627886 0.128817 0.506595 Al\n0.122222 0.493405 0.121291 Al\n0.627886 0.499069 0.621291 Al\n0.622222 0.621291 0.993405 Al\n0.372114 0.871183 0.493405 Al\n0.127886 0.006595 0.628817 Al\n0.622222 0.000931 0.128817 Al\n0.872114 0.878709 0.000931 Al\n0.122222 0.628817 0.500931 Al\n0.872114 0.993405 0.371183 Al\n0.377778 0.999069 0.871183 Al\n0.127886 0.121291 0.999069 Al\n0.877778 0.371183 0.499069 Al\n0.879142 0.375473 0.002990 Al\n0.627517 0.623848 0.502990 Al\n0.379142 0.502990 0.875473 Al\n0.372483 0.996331 0.375473 Al\n0.120858 0.624527 0.997010 Al\n0.372483 0.376152 0.497010 Al\n0.620858 0.497010 0.124527 Al\n0.627517 0.003669 0.624527 Al\n0.872483 0.875473 0.496331 Al\n0.620858 0.123848 0.996331 Al\n0.127517 0.002990 0.123848 Al\n0.120858 0.496331 0.623848 Al\n0.127517 0.124527 0.503669 Al\n0.379142 0.876152 0.003669 Al\n0.872483 0.997010 0.876152 Al\n0.879142 0.503669 0.376152 Al\n0.257542 0.628771 0.378771 Al\n0.750000 0.621229 0.878771 Al\n0.757542 0.878771 0.128771 Al\n0.250000 0.871229 0.628771 Al\n0.742458 0.371229 0.621229 Al\n0.250000 0.378771 0.121229 Al\n0.242458 0.121229 0.871229 Al\n0.750000 0.128771 0.371229 Al\n0.750000 0.875000 0.625000 Al\n0.750000 0.375000 0.125000 Al\n0.250000 0.125000 0.375000 Al\n0.250000 0.625000 0.875000 Al\n0.750000 0.125000 0.875000 Al\n0.750000 0.625000 0.375000 Al\n0.250000 0.375000 0.625000 Al\n0.250000 0.875000 0.125000 Al\n0.500958 0.750958 0.250000 Mo\n0.499042 0.249042 0.750000 Mo\n0.000958 0.750000 0.250958 Mo\n0.500958 0.750000 0.750958 Mo\n0.999042 0.250000 0.749042 Mo\n0.499042 0.250000 0.249042 Mo\n0.000958 0.250958 0.250000 Mo\n0.999042 0.749042 0.750000 Mo\n0.999253 0.587117 0.912934 O\n0.325817 0.413682 0.412934 O\n0.499253 0.412934 0.087117 O\n0.674183 0.087864 0.587117 O\n0.000747 0.412883 0.087066 O\n0.674183 0.586318 0.587066 O\n0.500747 0.587066 0.912883 O\n0.325817 0.912136 0.412883 O\n0.174183 0.087117 0.587864 O\n0.500747 0.913682 0.087864 O\n0.825817 0.912934 0.913682 O\n0.000747 0.587864 0.413682 O\n0.825817 0.912883 0.412136 O\n0.499253 0.086318 0.912136 O\n0.174183 0.087066 0.086318 O\n0.999253 0.412136 0.586318 O\n0.856971 0.427533 0.927238 O\n0.499705 0.570267 0.427238 O\n0.356971 0.427238 0.927533 O\n0.500295 0.070562 0.427533 O\n0.143029 0.572467 0.072762 O\n0.500295 0.429733 0.572762 O\n0.643029 0.572762 0.072467 O\n0.499705 0.929438 0.572467 O\n0.000295 0.927533 0.570562 O\n0.643029 0.070267 0.070562 O\n0.999705 0.927238 0.070267 O\n0.143029 0.570562 0.570267 O\n0.999705 0.072467 0.429438 O\n0.356971 0.929733 0.929438 O\n0.000295 0.072762 0.929733 O\n0.856971 0.429438 0.429733 O\n0.837162 0.587360 0.926949 O\n0.339588 0.589786 0.426949 O\n0.337162 0.426949 0.087360 O\n0.660412 0.250198 0.587360 O\n0.162838 0.412640 0.073051 O\n0.660412 0.410214 0.573051 O\n0.662838 0.573051 0.912640 O\n0.339588 0.749802 0.412640 O\n0.160412 0.087360 0.750198 O\n0.662838 0.089786 0.250198 O\n0.839588 0.926949 0.089786 O\n0.162838 0.750198 0.589786 O\n0.839588 0.912640 0.249802 O\n0.337162 0.910214 0.749802 O\n0.160412 0.073051 0.910214 O\n0.837162 0.249802 0.410214 O\n0.830875 0.410586 0.080479 O\n0.669893 0.749604 0.580479 O\n0.330875 0.580479 0.910586 O\n0.330107 0.079711 0.410586 O\n0.169125 0.589414 0.919521 O\n0.330107 0.250396 0.419521 O\n0.669125 0.419521 0.089414 O\n0.669893 0.920289 0.589414 O\n0.830107 0.910586 0.579711 O\n0.669125 0.249604 0.079711 O\n0.169893 0.080479 0.249604 O\n0.169125 0.579711 0.749604 O\n0.169893 0.089414 0.420289 O\n0.330875 0.750396 0.920289 O\n0.830107 0.919521 0.750396 O\n0.830875 0.420289 0.250396 O\n0.169775 0.749990 0.081225 O\n0.331236 0.411450 0.581225 O\n0.669775 0.581225 0.249990 O\n0.668764 0.080215 0.749990 O\n0.830225 0.250010 0.918775 O\n0.668764 0.588550 0.418775 O\n0.330225 0.418775 0.750010 O\n0.331236 0.919785 0.250010 O\n0.168764 0.249990 0.580215 O\n0.330225 0.911450 0.080215 O\n0.831236 0.081225 0.911450 O\n0.830225 0.580215 0.411450 O\n0.831236 0.750010 0.419785 O\n0.669775 0.088550 0.919785 O\n0.168764 0.918775 0.088550 O\n0.169775 0.419785 0.588550 O\n0.179912 0.570264 0.250280 O\n0.680017 0.570368 0.750280 O\n0.679912 0.750280 0.070264 O\n0.319983 0.890352 0.570264 O\n0.820088 0.429736 0.749720 O\n0.319983 0.429632 0.249720 O\n0.320088 0.249720 0.929736 O\n0.680017 0.109648 0.429736 O\n0.819983 0.070264 0.390352 O\n0.320088 0.070368 0.890352 O\n0.180017 0.250280 0.070368 O\n0.820088 0.390352 0.570368 O\n0.180017 0.929736 0.609648 O\n0.679912 0.929632 0.109648 O\n0.819983 0.749720 0.929632 O\n0.179912 0.609648 0.429632 O\n0.555091 0.883053 0.325927 O\n0.442874 0.270836 0.825927 O\n0.055091 0.825927 0.383053 O\n0.557126 0.827962 0.883053 O\n0.444909 0.116947 0.674073 O\n0.557126 0.729164 0.174073 O\n0.944909 0.174073 0.616947 O\n0.442874 0.172038 0.116947 O\n0.057126 0.383053 0.327962 O\n0.944909 0.770836 0.827962 O\n0.942874 0.325927 0.770836 O\n0.444909 0.327962 0.270836 O\n0.942874 0.616947 0.672038 O\n0.055091 0.229164 0.172038 O\n0.057126 0.674073 0.229164 O\n0.555091 0.672038 0.729164 O\n0.369063 0.693838 0.171416 O\n0.477578 0.302353 0.671416 O\n0.869063 0.671416 0.193838 O\n0.522422 0.824774 0.693838 O\n0.630937 0.306162 0.828584 O\n0.522422 0.697647 0.328584 O\n0.130937 0.328584 0.806162 O\n0.477578 0.175226 0.306162 O\n0.022422 0.193838 0.324774 O\n0.130937 0.802353 0.824774 O\n0.977578 0.171416 0.802353 O\n0.630937 0.324774 0.302353 O\n0.977578 0.806162 0.675226 O\n0.869063 0.197647 0.175226 O\n0.022422 0.828584 0.197647 O\n0.369063 0.675226 0.697647 O\n",
"nsites": 216,
"nelements": 4,
"elements": [
"Sr",
"Al",
"Mo",
"O"
],
"chemical_system": "Al-Mo-O-Sr",
"density": 3.309242467764618,
"density_atomic": 0.06225567235702281,
"volume": 3469.56336382148,
"volume_molar": 9.673240255866688,
"formula_full": "Sr32 Al48 Mo8 O128",
"formula_reduced": "Sr4Al6MoO16",
"formula_anonymous": "AB4C6D16",
"energy": -1665.5713508299998,
"energy_per_atom": -7.710978476064814,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1552.01935083,
"band_gap": 3.5625,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.100000Z",
"spacegroup": 142
},
{
"id": "mp-1198667",
"created_at": "2022-09-04T14:47:55.988076Z",
"structure_string": "K8 Sr4 B32 H112 O112\n1.0\n0.000000 0.000000 -11.616358\n0.000000 -13.142800 0.000000\n-16.738065 0.000000 0.000000\nK Sr B H O\n8 4 32 112 112\ndirect\n0.726773 0.697995 0.254125 K\n0.226773 0.302005 0.745875 K\n0.226773 0.197995 0.245875 K\n0.726773 0.802005 0.754125 K\n0.043874 0.751608 0.178706 K\n0.543874 0.248392 0.821294 K\n0.543874 0.251608 0.321294 K\n0.043874 0.748392 0.678706 K\n0.370853 0.705624 0.303408 Sr\n0.870853 0.294376 0.696592 Sr\n0.870853 0.205624 0.196592 Sr\n0.370853 0.794376 0.803408 Sr\n0.940492 0.972458 0.052422 B\n0.440492 0.027542 0.947578 B\n0.440492 0.472458 0.447578 B\n0.940492 0.527542 0.552422 B\n0.929904 0.850933 0.936464 B\n0.429904 0.149067 0.063536 B\n0.429904 0.350933 0.563536 B\n0.929904 0.649067 0.436464 B\n0.048019 0.008860 0.930577 B\n0.548019 0.991140 0.069423 B\n0.548019 0.508860 0.569423 B\n0.048019 0.491140 0.430577 B\n0.153363 0.962643 0.056013 B\n0.653363 0.037357 0.943987 B\n0.653363 0.462643 0.443987 B\n0.153363 0.537357 0.556013 B\n0.599816 0.516022 0.069266 B\n0.099816 0.483978 0.930734 B\n0.099816 0.016022 0.430734 B\n0.599816 0.983978 0.569266 B\n0.487998 0.539404 0.943639 B\n0.987998 0.460596 0.056361 B\n0.987998 0.039404 0.556361 B\n0.487998 0.960596 0.443639 B\n0.701362 0.551096 0.945582 B\n0.201362 0.448904 0.054418 B\n0.201362 0.051096 0.554418 B\n0.701362 0.948904 0.445582 B\n0.699451 0.680673 0.054628 B\n0.199451 0.319327 0.945372 B\n0.199451 0.180673 0.445372 B\n0.699451 0.819327 0.554628 B\n0.780012 0.012127 0.082134 H\n0.280012 0.987873 0.917866 H\n0.280012 0.512127 0.417866 H\n0.780012 0.487873 0.582134 H\n0.831262 0.725136 0.929988 H\n0.331262 0.274864 0.070012 H\n0.331262 0.225136 0.570012 H\n0.831262 0.774864 0.429988 H\n0.135010 0.128636 0.883643 H\n0.635010 0.871364 0.116357 H\n0.635010 0.628636 0.616357 H\n0.135010 0.371364 0.383643 H\n0.326582 0.946655 0.066970 H\n0.826582 0.053345 0.933030 H\n0.826582 0.446655 0.433030 H\n0.326582 0.553345 0.566970 H\n0.553415 0.385275 0.126754 H\n0.053415 0.614725 0.873246 H\n0.053415 0.885275 0.373246 H\n0.553415 0.114725 0.626754 H\n0.315639 0.534306 0.931440 H\n0.815639 0.465694 0.068560 H\n0.815639 0.034306 0.568560 H\n0.315639 0.965694 0.431440 H\n0.865118 0.512415 0.919676 H\n0.365118 0.487585 0.080324 H\n0.365118 0.012415 0.580324 H\n0.865118 0.987585 0.419676 H\n0.797894 0.808601 0.058788 H\n0.297894 0.191399 0.941212 H\n0.297894 0.308601 0.441212 H\n0.797894 0.691399 0.558788 H\n0.542839 0.528717 0.220481 H\n0.042839 0.471283 0.779519 H\n0.042839 0.028717 0.279519 H\n0.542839 0.971283 0.720481 H\n0.538283 0.525326 0.314618 H\n0.038283 0.474674 0.685382 H\n0.038283 0.025326 0.185382 H\n0.538283 0.974674 0.814618 H\n0.543423 0.869904 0.222100 H\n0.043423 0.130096 0.777900 H\n0.043423 0.369904 0.277900 H\n0.543423 0.630096 0.722100 H\n0.559957 0.875110 0.317086 H\n0.059957 0.124890 0.682914 H\n0.059957 0.375110 0.182914 H\n0.559957 0.624890 0.817086 H\n0.194686 0.741401 0.448578 H\n0.694686 0.258599 0.551422 H\n0.694686 0.241401 0.051422 H\n0.194686 0.758599 0.948578 H\n0.131518 0.671682 0.386444 H\n0.631518 0.328318 0.613556 H\n0.631518 0.171682 0.113556 H\n0.131518 0.828318 0.886444 H\n0.373993 0.629109 0.124177 H\n0.873993 0.370891 0.875823 H\n0.873993 0.129109 0.375823 H\n0.373993 0.870891 0.624177 H\n0.460800 0.716660 0.117576 H\n0.960800 0.283340 0.882424 H\n0.960800 0.216660 0.382424 H\n0.460800 0.783340 0.617576 H\n0.853410 0.923735 0.197918 H\n0.353410 0.076265 0.802082 H\n0.353410 0.423735 0.302082 H\n0.853410 0.576265 0.697918 H\n0.848956 0.905094 0.291230 H\n0.348956 0.094906 0.708770 H\n0.348956 0.405094 0.208770 H\n0.848956 0.594906 0.791230 H\n0.913626 0.524638 0.203445 H\n0.413626 0.475362 0.796555 H\n0.413626 0.024638 0.296555 H\n0.913626 0.975362 0.703445 H\n0.951375 0.570783 0.288697 H\n0.451375 0.429217 0.711303 H\n0.451375 0.070783 0.211303 H\n0.951375 0.929217 0.788697 H\n0.198718 0.895438 0.287098 H\n0.698718 0.104562 0.712902 H\n0.698718 0.395438 0.212902 H\n0.198718 0.604562 0.787098 H\n0.250021 0.894379 0.198190 H\n0.750021 0.105621 0.801810 H\n0.750021 0.394379 0.301810 H\n0.250021 0.605621 0.698190 H\n0.232788 0.548672 0.191844 H\n0.732788 0.451328 0.808156 H\n0.732788 0.048672 0.308156 H\n0.232788 0.951328 0.691844 H\n0.168593 0.542596 0.274283 H\n0.668593 0.457404 0.725717 H\n0.668593 0.042596 0.225717 H\n0.168593 0.957404 0.774283 H\n0.487928 0.654702 0.467258 H\n0.987928 0.345298 0.532742 H\n0.987928 0.154702 0.032742 H\n0.487928 0.845298 0.967258 H\n0.570544 0.746105 0.438989 H\n0.070544 0.253895 0.561011 H\n0.070544 0.246105 0.061011 H\n0.570544 0.753895 0.938989 H\n0.255603 0.724910 0.070887 H\n0.755603 0.275090 0.929113 H\n0.755603 0.224910 0.429113 H\n0.255603 0.775090 0.570887 H\n0.184984 0.639909 0.024975 H\n0.684984 0.360091 0.975025 H\n0.684984 0.139909 0.475025 H\n0.184984 0.860091 0.524975 H\n0.958862 0.046336 0.986343 O\n0.458862 0.953664 0.013657 O\n0.458862 0.546336 0.513657 O\n0.958862 0.453664 0.486343 O\n0.902434 0.872605 0.014895 O\n0.402434 0.127395 0.985105 O\n0.402434 0.372605 0.485105 O\n0.902434 0.627395 0.514895 O\n0.004724 0.912188 0.892917 O\n0.504724 0.087812 0.107083 O\n0.504724 0.412188 0.607083 O\n0.004724 0.587812 0.392917 O\n0.156209 0.986644 0.976301 O\n0.656209 0.013356 0.023699 O\n0.656209 0.486644 0.523699 O\n0.156209 0.513356 0.476301 O\n0.050494 0.955095 0.097138 O\n0.550494 0.044905 0.902862 O\n0.550494 0.455095 0.402862 O\n0.050494 0.544905 0.597138 O\n0.855618 0.007719 0.109856 O\n0.355618 0.992281 0.890144 O\n0.355618 0.507719 0.390144 O\n0.855618 0.492281 0.609856 O\n0.885290 0.767587 0.897481 O\n0.385290 0.232413 0.102519 O\n0.385290 0.267587 0.602519 O\n0.885290 0.732413 0.397481 O\n0.076493 0.078928 0.866136 O\n0.576493 0.921072 0.133864 O\n0.576493 0.578928 0.633864 O\n0.076493 0.421072 0.366136 O\n0.253662 0.946131 0.098893 O\n0.753662 0.053869 0.901107 O\n0.753662 0.446131 0.401107 O\n0.253662 0.553869 0.598893 O\n0.691378 0.481046 0.014208 O\n0.191378 0.518954 0.985792 O\n0.191378 0.981046 0.485792 O\n0.691378 0.018954 0.514208 O\n0.487283 0.519156 0.024686 O\n0.987283 0.480844 0.975314 O\n0.987283 0.019156 0.475314 O\n0.487283 0.980844 0.524686 O\n0.589737 0.556203 0.902622 O\n0.089737 0.443797 0.097378 O\n0.089737 0.056203 0.597378 O\n0.589737 0.943797 0.402622 O\n0.730570 0.656512 0.977245 O\n0.230570 0.343488 0.022755 O\n0.230570 0.156512 0.522755 O\n0.730570 0.843488 0.477245 O\n0.629117 0.619635 0.099546 O\n0.129117 0.380365 0.900454 O\n0.129117 0.119635 0.400454 O\n0.629117 0.880365 0.599546 O\n0.587755 0.450829 0.139909 O\n0.087755 0.549171 0.860091 O\n0.087755 0.950829 0.360091 O\n0.587755 0.049171 0.639909 O\n0.387959 0.543555 0.899495 O\n0.887959 0.456445 0.100505 O\n0.887959 0.043555 0.600505 O\n0.387959 0.956445 0.399495 O\n0.791379 0.519161 0.889516 O\n0.291379 0.480839 0.110484 O\n0.291379 0.019161 0.610484 O\n0.791379 0.980839 0.389516 O\n0.737328 0.770180 0.089702 O\n0.237328 0.229820 0.910298 O\n0.237328 0.270180 0.410298 O\n0.737328 0.729820 0.589702 O\n0.532417 0.572467 0.268302 O\n0.032417 0.427533 0.731698 O\n0.032417 0.072467 0.231698 O\n0.532417 0.927533 0.768302 O\n0.538562 0.828884 0.272323 O\n0.038562 0.171116 0.727677 O\n0.038562 0.328884 0.227677 O\n0.538562 0.671116 0.772323 O\n0.193679 0.722580 0.390705 O\n0.693679 0.277420 0.609295 O\n0.693679 0.222580 0.109295 O\n0.193679 0.777420 0.890705 O\n0.384343 0.700892 0.138654 O\n0.884343 0.299108 0.861346 O\n0.884343 0.200892 0.361346 O\n0.384343 0.799108 0.638654 O\n0.862356 0.870889 0.239934 O\n0.362356 0.129111 0.760066 O\n0.362356 0.370889 0.260066 O\n0.862356 0.629111 0.739934 O\n0.919636 0.587084 0.235528 O\n0.419636 0.412916 0.764472 O\n0.419636 0.087084 0.264472 O\n0.919636 0.912916 0.735528 O\n0.236818 0.852421 0.246613 O\n0.736818 0.147579 0.753387 O\n0.736818 0.352421 0.253387 O\n0.236818 0.647579 0.746613 O\n0.209444 0.589800 0.239070 O\n0.709444 0.410199 0.760930 O\n0.709444 0.089801 0.260930 O\n0.209444 0.910200 0.739070 O\n0.494698 0.716346 0.431465 O\n0.994698 0.283654 0.568535 O\n0.994698 0.216346 0.068535 O\n0.494698 0.783654 0.931465 O\n0.182068 0.712715 0.042873 O\n0.682068 0.287285 0.957127 O\n0.682068 0.212715 0.457127 O\n0.182068 0.787285 0.542873 O\n",
"nsites": 268,
"nelements": 5,
"elements": [
"K",
"Sr",
"B",
"H",
"O"
],
"chemical_system": "B-H-K-O-Sr",
"density": 1.8935707692140764,
"density_atomic": 0.10487492348306011,
"volume": 2555.4249872066757,
"volume_molar": 5.742212303947687,
"formula_full": "K8 Sr4 B32 H112 O112",
"formula_reduced": "K2SrB8(HO)28",
"formula_anonymous": "AB2C8D28E28",
"energy": -1665.57779119,
"energy_per_atom": -6.214842504440298,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1588.63379119,
"band_gap": 5.1198,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.693000Z",
"spacegroup": 33
},
{
"id": "mp-1196581",
"created_at": "2022-09-04T14:45:09.474104Z",
"structure_string": "K48 P48 O144\n1.0\n16.080631 -0.000000 0.000000\n0.000000 16.080631 0.000000\n-0.000000 -0.000000 16.080631\nK P O\n48 48 144\ndirect\n-0.000000 0.500000 0.000000 K\n-0.000000 -0.000000 0.500000 K\n0.500000 0.500000 0.500000 K\n0.500000 -0.000000 0.000000 K\n-0.000000 -0.000000 0.000000 K\n-0.000000 0.500000 0.500000 K\n0.500000 -0.000000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.767539 0.232461 0.732461 K\n0.232461 0.732461 0.767539 K\n0.732461 0.767539 0.232461 K\n0.267539 0.267539 0.267539 K\n0.232461 0.767539 0.267539 K\n0.767539 0.267539 0.232461 K\n0.267539 0.232461 0.767539 K\n0.732461 0.732461 0.732461 K\n0.558557 0.256029 0.620023 K\n0.441443 0.756029 0.879977 K\n0.941443 0.743971 0.120023 K\n0.058557 0.243971 0.379977 K\n0.620023 0.558557 0.256029 K\n0.879977 0.441443 0.756029 K\n0.120023 0.941443 0.743971 K\n0.379977 0.058557 0.243971 K\n0.256029 0.620023 0.558557 K\n0.756029 0.879977 0.441443 K\n0.743971 0.120023 0.941443 K\n0.243971 0.379977 0.058557 K\n0.441443 0.743971 0.379977 K\n0.558557 0.243971 0.120023 K\n0.058557 0.256029 0.879977 K\n0.941443 0.756029 0.620023 K\n0.379977 0.441443 0.743971 K\n0.120023 0.558557 0.243971 K\n0.879977 0.058557 0.256029 K\n0.620023 0.941443 0.756029 K\n0.743971 0.379977 0.441443 K\n0.243971 0.120023 0.558557 K\n0.256029 0.879977 0.058557 K\n0.756029 0.620023 0.941443 K\n0.371685 0.628315 0.128315 K\n0.628315 0.128315 0.371685 K\n0.128315 0.371685 0.628315 K\n0.871685 0.871685 0.871685 K\n0.628315 0.371685 0.871685 K\n0.371685 0.871685 0.628315 K\n0.871685 0.628315 0.371685 K\n0.128315 0.128315 0.128315 K\n0.725611 0.078236 0.558748 P\n0.274389 0.578236 0.941252 P\n0.774389 0.921764 0.058748 P\n0.225611 0.421764 0.441252 P\n0.558748 0.725611 0.078236 P\n0.941252 0.274389 0.578236 P\n0.058748 0.774389 0.921764 P\n0.441252 0.225611 0.421764 P\n0.078236 0.558748 0.725611 P\n0.578236 0.941252 0.274389 P\n0.921764 0.058748 0.774389 P\n0.421764 0.441252 0.225611 P\n0.274389 0.921764 0.441252 P\n0.725611 0.421764 0.058748 P\n0.225611 0.078236 0.941252 P\n0.774389 0.578236 0.558748 P\n0.441252 0.274389 0.921764 P\n0.058748 0.725611 0.421764 P\n0.941252 0.225611 0.078236 P\n0.558748 0.774389 0.578236 P\n0.921764 0.441252 0.274389 P\n0.421764 0.058748 0.725611 P\n0.078236 0.941252 0.225611 P\n0.578236 0.558748 0.774389 P\n0.546096 0.154803 0.827879 P\n0.453904 0.654803 0.672121 P\n0.953904 0.845197 0.327879 P\n0.046096 0.345197 0.172121 P\n0.827879 0.546096 0.154803 P\n0.672121 0.453904 0.654803 P\n0.327879 0.953904 0.845197 P\n0.172121 0.046096 0.345197 P\n0.154803 0.827879 0.546096 P\n0.654803 0.672121 0.453904 P\n0.845197 0.327879 0.953904 P\n0.345197 0.172121 0.046096 P\n0.453904 0.845197 0.172121 P\n0.546096 0.345197 0.327879 P\n0.046096 0.154803 0.672121 P\n0.953904 0.654803 0.827879 P\n0.172121 0.453904 0.845197 P\n0.327879 0.546096 0.345197 P\n0.672121 0.046096 0.154803 P\n0.827879 0.953904 0.654803 P\n0.845197 0.172121 0.453904 P\n0.345197 0.327879 0.546096 P\n0.154803 0.672121 0.046096 P\n0.654803 0.827879 0.953904 P\n0.814723 0.094389 0.511545 O\n0.185277 0.594389 0.988455 O\n0.685277 0.905611 0.011545 O\n0.314723 0.405611 0.488455 O\n0.511545 0.814723 0.094389 O\n0.988455 0.185277 0.594389 O\n0.011545 0.685277 0.905611 O\n0.488455 0.314723 0.405611 O\n0.094389 0.511545 0.814723 O\n0.594389 0.988455 0.185277 O\n0.905611 0.011545 0.685277 O\n0.405611 0.488455 0.314723 O\n0.185277 0.905611 0.488455 O\n0.814723 0.405611 0.011545 O\n0.314723 0.094389 0.988455 O\n0.685277 0.594389 0.511545 O\n0.488455 0.185277 0.905611 O\n0.011545 0.814723 0.405611 O\n0.988455 0.314723 0.094389 O\n0.511545 0.685277 0.594389 O\n0.905611 0.488455 0.185277 O\n0.405611 0.011545 0.814723 O\n0.094389 0.988455 0.314723 O\n0.594389 0.511545 0.685277 O\n0.756025 0.023523 0.638442 O\n0.243975 0.523523 0.861558 O\n0.743975 0.976477 0.138442 O\n0.256025 0.476477 0.361558 O\n0.638442 0.756025 0.023523 O\n0.861558 0.243975 0.523523 O\n0.138442 0.743975 0.976477 O\n0.361558 0.256025 0.476477 O\n0.023523 0.638442 0.756025 O\n0.523523 0.861558 0.243975 O\n0.976477 0.138442 0.743975 O\n0.476477 0.361558 0.256025 O\n0.243975 0.976477 0.361558 O\n0.756025 0.476477 0.138442 O\n0.256025 0.023523 0.861558 O\n0.743975 0.523523 0.638442 O\n0.361558 0.243975 0.976477 O\n0.138442 0.756025 0.476477 O\n0.861558 0.256025 0.023523 O\n0.638442 0.743975 0.523523 O\n0.976477 0.361558 0.243975 O\n0.476477 0.138442 0.756025 O\n0.023523 0.861558 0.256025 O\n0.523523 0.638442 0.743975 O\n0.673252 0.024306 0.503489 O\n0.326748 0.524306 0.996511 O\n0.826748 0.975694 0.003489 O\n0.173252 0.475694 0.496511 O\n0.503489 0.673252 0.024306 O\n0.996511 0.326748 0.524306 O\n0.003489 0.826748 0.975694 O\n0.496511 0.173252 0.475694 O\n0.024306 0.503489 0.673252 O\n0.524306 0.996511 0.326748 O\n0.975694 0.003489 0.826748 O\n0.475694 0.496511 0.173252 O\n0.326748 0.975694 0.496511 O\n0.673252 0.475694 0.003489 O\n0.173252 0.024306 0.996511 O\n0.826748 0.524306 0.503489 O\n0.496511 0.326748 0.975694 O\n0.003489 0.673252 0.475694 O\n0.996511 0.173252 0.024306 O\n0.503489 0.826748 0.524306 O\n0.975694 0.496511 0.326748 O\n0.475694 0.003489 0.673252 O\n0.024306 0.996511 0.173252 O\n0.524306 0.503489 0.826748 O\n0.691558 0.158128 0.592472 O\n0.308441 0.658128 0.907528 O\n0.808442 0.841872 0.092472 O\n0.191558 0.341872 0.407528 O\n0.592472 0.691558 0.158128 O\n0.907528 0.308441 0.658128 O\n0.092472 0.808442 0.841872 O\n0.407528 0.191558 0.341872 O\n0.158128 0.592472 0.691558 O\n0.658128 0.907528 0.308441 O\n0.841872 0.092472 0.808442 O\n0.341872 0.407528 0.191558 O\n0.308441 0.841872 0.407528 O\n0.691558 0.341872 0.092472 O\n0.191558 0.158128 0.907528 O\n0.808442 0.658128 0.592472 O\n0.407528 0.308441 0.841872 O\n0.092472 0.691558 0.341872 O\n0.907528 0.191558 0.158128 O\n0.592472 0.808442 0.658128 O\n0.841872 0.407528 0.308441 O\n0.341872 0.092472 0.691558 O\n0.158128 0.907528 0.191558 O\n0.658128 0.592472 0.808442 O\n0.586705 0.075562 0.855524 O\n0.413295 0.575562 0.644476 O\n0.913295 0.924438 0.355524 O\n0.086705 0.424438 0.144476 O\n0.855524 0.586705 0.075562 O\n0.644476 0.413295 0.575562 O\n0.355524 0.913295 0.924438 O\n0.144476 0.086705 0.424438 O\n0.075562 0.855524 0.586705 O\n0.575562 0.644476 0.413295 O\n0.924438 0.355524 0.913295 O\n0.424438 0.144476 0.086705 O\n0.413295 0.924438 0.144476 O\n0.586705 0.424438 0.355524 O\n0.086705 0.075562 0.644476 O\n0.913295 0.575562 0.855524 O\n0.144476 0.413295 0.924438 O\n0.355524 0.586705 0.424438 O\n0.644476 0.086705 0.075562 O\n0.855524 0.913295 0.575562 O\n0.924438 0.144476 0.413295 O\n0.424438 0.355524 0.586705 O\n0.075562 0.644476 0.086705 O\n0.575562 0.855524 0.913295 O\n0.599271 0.224701 0.795980 O\n0.400729 0.724701 0.704020 O\n0.900729 0.775299 0.295980 O\n0.099271 0.275299 0.204020 O\n0.795980 0.599271 0.224701 O\n0.704020 0.400729 0.724701 O\n0.295980 0.900729 0.775299 O\n0.204020 0.099271 0.275299 O\n0.224701 0.795980 0.599271 O\n0.724701 0.704020 0.400729 O\n0.775299 0.295980 0.900729 O\n0.275299 0.204020 0.099271 O\n0.400729 0.775299 0.204020 O\n0.599271 0.275299 0.295980 O\n0.099271 0.224701 0.704020 O\n0.900729 0.724701 0.795980 O\n0.204020 0.400729 0.775299 O\n0.295980 0.599271 0.275299 O\n0.704020 0.099271 0.224701 O\n0.795980 0.900729 0.724701 O\n0.775299 0.204020 0.400729 O\n0.275299 0.295980 0.599271 O\n0.224701 0.704020 0.099271 O\n0.724701 0.795980 0.900729 O\n",
"nsites": 240,
"nelements": 3,
"elements": [
"K",
"P",
"O"
],
"chemical_system": "K-O-P",
"density": 2.2631930601033488,
"density_atomic": 0.0577167652075994,
"volume": 4158.237197402738,
"volume_molar": 10.433954048427998,
"formula_full": "K48 P48 O144",
"formula_reduced": "KPO3",
"formula_anonymous": "ABC3",
"energy": -1668.9414864900002,
"energy_per_atom": -6.953922860375001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1570.01348649,
"band_gap": 5.056,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.021659,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.862000Z",
"spacegroup": 205
},
{
"id": "mp-1197708",
"created_at": "2022-09-04T14:47:07.198448Z",
"structure_string": "Ca24 Mg24 B48 O120\n1.0\n0.000000 5.546634 0.000000\n0.000000 0.000000 11.214428\n36.501678 0.000000 0.000000\nCa Mg B O\n24 24 48 120\ndirect\n0.973154 0.120276 0.947861 Ca\n0.473154 0.879724 0.052139 Ca\n0.473154 0.379724 0.947861 Ca\n0.973154 0.620276 0.052139 Ca\n0.280934 0.618145 0.887063 Ca\n0.780934 0.381855 0.112937 Ca\n0.780934 0.881855 0.887063 Ca\n0.280934 0.118145 0.112937 Ca\n0.209444 0.127146 0.780881 Ca\n0.709444 0.872854 0.219119 Ca\n0.709444 0.372854 0.780881 Ca\n0.209444 0.627146 0.219119 Ca\n0.982872 0.872941 0.722169 Ca\n0.482872 0.127059 0.277831 Ca\n0.482872 0.627059 0.722169 Ca\n0.982872 0.372941 0.277831 Ca\n0.907576 0.381326 0.614956 Ca\n0.407576 0.618674 0.385044 Ca\n0.407576 0.118674 0.614956 Ca\n0.907576 0.881326 0.385044 Ca\n0.225878 0.880425 0.553356 Ca\n0.725878 0.119575 0.446644 Ca\n0.725878 0.619575 0.553356 Ca\n0.225878 0.380425 0.446644 Ca\n0.000638 0.869651 0.995613 Mg\n0.500638 0.130349 0.004387 Mg\n0.500638 0.630349 0.995613 Mg\n0.000638 0.369651 0.004387 Mg\n0.234340 0.871804 0.830521 Mg\n0.734340 0.128196 0.169479 Mg\n0.734340 0.628196 0.830521 Mg\n0.234340 0.371804 0.169479 Mg\n0.231073 0.371206 0.839073 Mg\n0.731073 0.628794 0.160927 Mg\n0.731073 0.128794 0.839073 Mg\n0.231073 0.871206 0.160927 Mg\n0.956193 0.627750 0.664011 Mg\n0.456193 0.372250 0.335989 Mg\n0.456193 0.872250 0.664011 Mg\n0.956193 0.127750 0.335989 Mg\n0.955117 0.127796 0.672078 Mg\n0.455117 0.872204 0.327922 Mg\n0.455117 0.372204 0.672078 Mg\n0.955117 0.627796 0.327922 Mg\n0.185566 0.631460 0.495864 Mg\n0.685566 0.368540 0.504136 Mg\n0.685566 0.868540 0.495864 Mg\n0.185566 0.131460 0.504136 Mg\n0.187292 0.384767 0.526652 B\n0.687292 0.615233 0.473348 B\n0.687292 0.115233 0.526652 B\n0.187292 0.884767 0.473348 B\n0.217883 0.622904 0.809844 B\n0.717883 0.377096 0.190156 B\n0.717883 0.877096 0.809844 B\n0.217883 0.122904 0.190156 B\n0.999712 0.618209 0.974377 B\n0.499712 0.381791 0.025623 B\n0.499712 0.881791 0.974377 B\n0.999712 0.118209 0.025623 B\n0.472806 0.126358 0.692991 B\n0.972806 0.873642 0.307009 B\n0.972806 0.373642 0.692991 B\n0.472806 0.626358 0.307009 B\n0.446686 0.615627 0.643507 B\n0.946686 0.384373 0.356493 B\n0.946686 0.884373 0.643507 B\n0.446686 0.115627 0.356493 B\n0.237294 0.116393 0.859259 B\n0.737294 0.883607 0.140741 B\n0.737294 0.383607 0.859259 B\n0.237294 0.616393 0.140741 B\n0.184168 0.623807 0.588193 B\n0.684168 0.376192 0.411807 B\n0.684168 0.876193 0.588193 B\n0.184168 0.123808 0.411807 B\n0.239381 0.876268 0.920207 B\n0.739381 0.123732 0.079793 B\n0.739381 0.623732 0.920207 B\n0.239381 0.376268 0.079793 B\n0.453423 0.378311 0.580902 B\n0.953423 0.621689 0.419098 B\n0.953423 0.121689 0.580902 B\n0.453423 0.878311 0.419098 B\n0.444666 0.881667 0.755409 B\n0.944666 0.118333 0.244591 B\n0.944666 0.618333 0.755409 B\n0.444666 0.381667 0.244591 B\n0.498682 0.124497 0.914351 B\n0.998682 0.875503 0.085649 B\n0.998682 0.375503 0.914351 B\n0.498682 0.624497 0.085649 B\n0.249167 0.379048 0.747489 B\n0.749167 0.620952 0.252511 B\n0.749167 0.120952 0.747489 B\n0.249167 0.879048 0.252511 B\n0.468960 0.331351 0.615401 O\n0.968960 0.668649 0.384599 O\n0.968960 0.168649 0.615401 O\n0.468960 0.831351 0.384599 O\n0.014640 0.368631 0.731572 O\n0.514640 0.631369 0.268428 O\n0.514640 0.131369 0.731572 O\n0.014640 0.868631 0.268428 O\n0.153039 0.089518 0.561156 O\n0.653039 0.910482 0.438844 O\n0.653039 0.410482 0.561156 O\n0.153039 0.589518 0.438844 O\n0.182048 0.667587 0.553227 O\n0.682048 0.332413 0.446773 O\n0.682048 0.832413 0.553227 O\n0.182048 0.167587 0.446773 O\n0.249277 0.918506 0.775020 O\n0.749277 0.081494 0.224980 O\n0.749277 0.581494 0.775020 O\n0.249277 0.418506 0.224980 O\n0.225044 0.830180 0.885755 O\n0.725044 0.169820 0.114245 O\n0.725044 0.669820 0.885755 O\n0.225044 0.330180 0.114245 O\n0.443324 0.417633 0.728105 O\n0.943324 0.582367 0.271895 O\n0.943324 0.082367 0.728105 O\n0.443324 0.917633 0.271895 O\n0.179664 0.624957 0.771249 O\n0.679664 0.375043 0.228751 O\n0.679664 0.875043 0.771249 O\n0.179664 0.124957 0.228751 O\n0.975059 0.611305 0.935760 O\n0.475059 0.388695 0.064240 O\n0.475059 0.888695 0.935760 O\n0.975059 0.111305 0.064240 O\n0.217937 0.392447 0.565244 O\n0.717937 0.607553 0.434756 O\n0.717937 0.107553 0.565244 O\n0.217937 0.892447 0.434756 O\n0.328543 0.304994 0.507649 O\n0.828543 0.695006 0.492351 O\n0.828543 0.195006 0.507649 O\n0.328543 0.804994 0.492351 O\n0.267321 0.109260 0.897554 O\n0.767321 0.890740 0.102446 O\n0.767321 0.390740 0.897554 O\n0.267321 0.609260 0.102446 O\n0.477776 0.903497 0.606991 O\n0.977776 0.096503 0.393009 O\n0.977776 0.596503 0.606991 O\n0.477776 0.403497 0.393009 O\n0.039448 0.909378 0.939638 O\n0.539448 0.090622 0.060362 O\n0.539448 0.590622 0.939638 O\n0.039448 0.409378 0.060362 O\n0.268164 0.341089 0.783020 O\n0.768164 0.658911 0.216980 O\n0.768164 0.158911 0.783020 O\n0.268164 0.841089 0.216980 O\n0.205551 0.402471 0.895857 O\n0.705551 0.597529 0.104143 O\n0.705551 0.097529 0.895857 O\n0.205551 0.902471 0.104143 O\n0.414418 0.606605 0.605133 O\n0.914418 0.393395 0.394867 O\n0.914418 0.893395 0.605133 O\n0.414418 0.106605 0.394867 O\n0.425312 0.842154 0.720212 O\n0.925312 0.157846 0.279788 O\n0.925312 0.657846 0.720212 O\n0.425312 0.342154 0.279788 O\n0.104933 0.448898 0.671081 O\n0.604933 0.551102 0.328919 O\n0.604933 0.051102 0.671081 O\n0.104933 0.948898 0.328919 O\n0.161170 0.547226 0.992728 O\n0.661170 0.452774 0.007272 O\n0.661170 0.952774 0.992728 O\n0.161170 0.047226 0.007272 O\n0.113188 0.955175 0.661009 O\n0.613188 0.044825 0.338991 O\n0.613188 0.544825 0.661009 O\n0.113188 0.455175 0.338991 O\n0.388412 0.697115 0.824338 O\n0.888412 0.302885 0.175662 O\n0.888412 0.802885 0.824338 O\n0.388412 0.197115 0.175662 O\n0.353700 0.803533 0.992703 O\n0.853700 0.196467 0.007297 O\n0.853700 0.696467 0.992703 O\n0.353700 0.303533 0.007297 O\n0.309249 0.695403 0.663073 O\n0.809249 0.304597 0.336927 O\n0.809249 0.804597 0.663073 O\n0.309249 0.195403 0.336927 O\n0.495149 0.166935 0.949214 O\n0.995149 0.833065 0.050786 O\n0.995149 0.333065 0.949214 O\n0.495149 0.666935 0.050786 O\n0.300123 0.198899 0.678174 O\n0.800123 0.801101 0.321826 O\n0.800123 0.301101 0.678174 O\n0.300123 0.698899 0.321826 O\n0.377719 0.195085 0.839952 O\n0.877719 0.804915 0.160048 O\n0.877719 0.304915 0.839952 O\n0.377719 0.695085 0.160048 O\n0.071420 0.044974 0.841917 O\n0.571420 0.955026 0.158083 O\n0.571420 0.455026 0.841917 O\n0.071420 0.544974 0.158083 O\n0.523464 0.044356 0.508676 O\n0.023464 0.955644 0.491324 O\n0.023464 0.455644 0.508676 O\n0.523464 0.544356 0.491324 O\n0.083002 0.549484 0.831959 O\n0.583002 0.450516 0.168041 O\n0.583002 0.950516 0.831959 O\n0.083002 0.049484 0.168041 O\n",
"nsites": 216,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"B",
"O"
],
"chemical_system": "B-Ca-Mg-O",
"density": 2.9137627944647058,
"density_atomic": 0.09513367746185694,
"volume": 2270.48933419612,
"volume_molar": 6.330188131762833,
"formula_full": "Ca24 Mg24 B48 O120",
"formula_reduced": "CaMgB2O5",
"formula_anonymous": "ABC2D5",
"energy": -1676.50526279,
"energy_per_atom": -7.761598438842593,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1594.06526279,
"band_gap": 5.3282,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008521,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:52.883000Z",
"spacegroup": 29
},
{
"id": "mp-1197459",
"created_at": "2022-09-04T14:41:47.206279Z",
"structure_string": "Ca24 Mg24 B48 O120\n1.0\n0.000000 0.000000 -5.532483\n0.000000 -11.198328 0.000000\n-36.534793 0.000000 0.000000\nCa Mg B O\n24 24 48 120\ndirect\n0.614975 0.126996 0.470368 Ca\n0.385025 0.373004 0.970368 Ca\n0.885025 0.626996 0.529632 Ca\n0.114975 0.873004 0.029632 Ca\n0.385025 0.873004 0.529632 Ca\n0.614975 0.626996 0.029632 Ca\n0.114975 0.373004 0.470368 Ca\n0.885025 0.126996 0.970368 Ca\n0.185331 0.881860 0.364077 Ca\n0.814669 0.618140 0.864077 Ca\n0.314669 0.381860 0.635923 Ca\n0.685331 0.118140 0.135923 Ca\n0.814669 0.118140 0.635923 Ca\n0.185331 0.381860 0.135923 Ca\n0.685331 0.618140 0.364077 Ca\n0.314669 0.881860 0.864077 Ca\n0.371871 0.119379 0.302493 Ca\n0.628129 0.380621 0.802493 Ca\n0.128129 0.619379 0.697507 Ca\n0.871871 0.880621 0.197507 Ca\n0.628129 0.880621 0.697507 Ca\n0.371871 0.619379 0.197507 Ca\n0.871871 0.380621 0.302493 Ca\n0.128129 0.119379 0.802493 Ca\n0.639417 0.871865 0.420799 Mg\n0.360583 0.628135 0.920799 Mg\n0.860583 0.371865 0.579201 Mg\n0.139417 0.128135 0.079201 Mg\n0.360583 0.128135 0.579201 Mg\n0.639417 0.371865 0.079201 Mg\n0.139417 0.628135 0.420799 Mg\n0.860583 0.871865 0.920799 Mg\n0.135253 0.128217 0.412094 Mg\n0.864747 0.371783 0.912094 Mg\n0.364747 0.628217 0.587906 Mg\n0.635253 0.871783 0.087906 Mg\n0.864747 0.871783 0.587906 Mg\n0.135253 0.628217 0.087906 Mg\n0.635253 0.371783 0.412094 Mg\n0.364747 0.128217 0.912094 Mg\n0.406673 0.869101 0.254358 Mg\n0.593327 0.630899 0.754358 Mg\n0.093327 0.369101 0.745642 Mg\n0.906673 0.130899 0.245642 Mg\n0.593327 0.130899 0.745642 Mg\n0.406673 0.369101 0.245642 Mg\n0.906673 0.630899 0.254358 Mg\n0.093327 0.869101 0.754358 Mg\n0.122561 0.875677 0.441759 B\n0.877439 0.624323 0.941759 B\n0.377439 0.375677 0.558241 B\n0.622561 0.124323 0.058241 B\n0.877439 0.124323 0.558241 B\n0.122561 0.375677 0.058241 B\n0.622561 0.624323 0.441759 B\n0.377439 0.875677 0.941759 B\n0.641984 0.115767 0.391542 B\n0.358016 0.384233 0.891542 B\n0.858016 0.615767 0.608458 B\n0.141984 0.884233 0.108458 B\n0.358016 0.884233 0.608458 B\n0.641984 0.615767 0.108458 B\n0.141984 0.384233 0.391542 B\n0.858016 0.115767 0.891542 B\n0.905938 0.883461 0.276285 B\n0.094062 0.616539 0.776285 B\n0.594062 0.383461 0.723715 B\n0.405938 0.116539 0.223715 B\n0.094062 0.116539 0.723715 B\n0.905938 0.383461 0.223715 B\n0.405938 0.616539 0.276285 B\n0.594062 0.883461 0.776285 B\n0.848482 0.880407 0.496226 B\n0.151518 0.619593 0.996226 B\n0.651518 0.380407 0.503774 B\n0.348482 0.119593 0.003774 B\n0.151518 0.119593 0.503774 B\n0.848482 0.380407 0.003774 B\n0.348482 0.619593 0.496226 B\n0.651518 0.880407 0.996226 B\n0.904140 0.123157 0.336581 B\n0.095860 0.376843 0.836581 B\n0.595860 0.623157 0.663419 B\n0.404140 0.876843 0.163419 B\n0.095860 0.876843 0.663419 B\n0.904140 0.623157 0.163419 B\n0.404140 0.376843 0.336581 B\n0.595860 0.123157 0.836581 B\n0.642872 0.877056 0.330400 B\n0.357128 0.622944 0.830400 B\n0.857128 0.377056 0.669600 B\n0.142872 0.122944 0.169600 B\n0.357128 0.122944 0.669600 B\n0.642872 0.377056 0.169600 B\n0.142872 0.622944 0.330400 B\n0.857128 0.877056 0.830400 B\n0.293635 0.801838 0.426990 O\n0.706365 0.698162 0.926990 O\n0.206365 0.301838 0.573010 O\n0.793635 0.198162 0.073010 O\n0.706365 0.198162 0.573010 O\n0.293635 0.301838 0.073010 O\n0.793635 0.698162 0.426990 O\n0.206365 0.801838 0.926990 O\n0.781620 0.195410 0.410726 O\n0.218380 0.304590 0.910726 O\n0.718380 0.695410 0.589274 O\n0.281620 0.804590 0.089274 O\n0.218380 0.804590 0.589274 O\n0.781620 0.695410 0.089274 O\n0.281620 0.304590 0.410726 O\n0.718380 0.195410 0.910726 O\n0.762105 0.804063 0.257706 O\n0.237895 0.695937 0.757706 O\n0.737895 0.304063 0.742294 O\n0.262105 0.195937 0.242294 O\n0.237895 0.195937 0.742294 O\n0.762105 0.304063 0.242294 O\n0.262105 0.695937 0.257706 O\n0.737895 0.804063 0.757706 O\n0.988111 0.950138 0.419855 O\n0.011889 0.549862 0.919855 O\n0.511889 0.450138 0.580145 O\n0.488111 0.049862 0.080145 O\n0.011889 0.049862 0.580145 O\n0.988111 0.450138 0.080145 O\n0.488111 0.549862 0.419855 O\n0.511889 0.950138 0.919855 O\n0.476983 0.044166 0.409183 O\n0.523017 0.455834 0.909183 O\n0.023017 0.544166 0.590817 O\n0.976983 0.955834 0.090817 O\n0.523017 0.955834 0.590817 O\n0.476983 0.544166 0.090817 O\n0.976983 0.455834 0.409183 O\n0.023017 0.044166 0.909183 O\n0.068068 0.954818 0.258013 O\n0.931932 0.545182 0.758013 O\n0.431932 0.454818 0.741987 O\n0.568068 0.045182 0.241987 O\n0.931932 0.045182 0.741987 O\n0.068068 0.454818 0.241987 O\n0.568068 0.545182 0.258013 O\n0.431932 0.954818 0.758013 O\n0.083756 0.872504 0.480301 O\n0.916244 0.627496 0.980301 O\n0.416244 0.372504 0.519699 O\n0.583756 0.127496 0.019699 O\n0.916244 0.127496 0.519699 O\n0.083756 0.372504 0.019699 O\n0.583756 0.627496 0.480301 O\n0.416244 0.872504 0.980301 O\n0.671724 0.107542 0.353236 O\n0.328276 0.392458 0.853236 O\n0.828276 0.607542 0.646764 O\n0.171724 0.892458 0.146764 O\n0.328276 0.892458 0.646764 O\n0.671724 0.607542 0.146764 O\n0.171724 0.392458 0.353236 O\n0.828276 0.107542 0.853236 O\n0.878863 0.890897 0.314753 O\n0.121137 0.609103 0.814753 O\n0.621137 0.390897 0.685247 O\n0.378863 0.109103 0.185247 O\n0.121137 0.109103 0.685247 O\n0.878863 0.390897 0.185247 O\n0.378863 0.609103 0.314753 O\n0.621137 0.890897 0.814753 O\n0.652572 0.917554 0.476798 O\n0.347428 0.582446 0.976798 O\n0.847428 0.417554 0.523202 O\n0.152572 0.082446 0.023202 O\n0.347428 0.082446 0.523202 O\n0.652572 0.417554 0.023202 O\n0.152572 0.582446 0.476798 O\n0.847428 0.917554 0.976798 O\n0.110182 0.095783 0.355296 O\n0.889818 0.404217 0.855296 O\n0.389818 0.595783 0.644704 O\n0.610182 0.904217 0.144704 O\n0.889818 0.904217 0.644704 O\n0.110182 0.595783 0.144704 O\n0.610182 0.404217 0.355296 O\n0.389818 0.095783 0.855296 O\n0.442166 0.909162 0.310853 O\n0.557834 0.590838 0.810853 O\n0.057834 0.409162 0.689147 O\n0.942166 0.090838 0.189147 O\n0.557834 0.090838 0.689147 O\n0.442166 0.409162 0.189147 O\n0.942166 0.590838 0.310853 O\n0.057834 0.909162 0.810853 O\n0.168843 0.158472 0.468371 O\n0.831157 0.341528 0.968371 O\n0.331157 0.658472 0.531629 O\n0.668843 0.841528 0.031629 O\n0.831157 0.841528 0.531629 O\n0.168843 0.658472 0.031629 O\n0.668843 0.341528 0.468371 O\n0.331157 0.158472 0.968371 O\n0.629843 0.830784 0.364894 O\n0.370157 0.669216 0.864894 O\n0.870157 0.330784 0.635106 O\n0.129843 0.169216 0.135106 O\n0.370157 0.169216 0.635106 O\n0.629843 0.330784 0.135106 O\n0.129843 0.669216 0.364894 O\n0.870157 0.830784 0.864894 O\n0.904214 0.166946 0.301710 O\n0.095786 0.333054 0.801710 O\n0.595786 0.666946 0.698290 O\n0.404214 0.833054 0.198290 O\n0.095786 0.833054 0.698290 O\n0.904214 0.666946 0.198290 O\n0.404214 0.333054 0.301710 O\n0.595786 0.166946 0.801710 O\n",
"nsites": 216,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"B",
"O"
],
"chemical_system": "B-Ca-Mg-O",
"density": 2.922763913584442,
"density_atomic": 0.09542756190734424,
"volume": 2263.4969990087984,
"volume_molar": 6.31069330456878,
"formula_full": "Ca24 Mg24 B48 O120",
"formula_reduced": "CaMgB2O5",
"formula_anonymous": "ABC2D5",
"energy": -1676.64813193,
"energy_per_atom": -7.762259870046297,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1594.20813193,
"band_gap": 5.3634,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.2e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.572000Z",
"spacegroup": 61
},
{
"id": "mp-1199429",
"created_at": "2022-09-04T14:41:06.912984Z",
"structure_string": "Ca36 Co18 Si36 O126\n1.0\n0.000000 0.000000 5.081583\n23.757563 0.000000 0.000000\n0.000000 23.708002 0.000000\nCa Co Si O\n36 18 36 126\ndirect\n0.499267 0.392413 0.553233 Ca\n0.499267 0.607587 0.446767 Ca\n0.500733 0.892413 0.946767 Ca\n0.500733 0.107587 0.053233 Ca\n0.511940 0.385198 0.892466 Ca\n0.511940 0.614802 0.107534 Ca\n0.488060 0.885198 0.607534 Ca\n0.488060 0.114802 0.392466 Ca\n0.499476 0.444799 0.725573 Ca\n0.499476 0.555201 0.274427 Ca\n0.500524 0.944799 0.774427 Ca\n0.500524 0.055201 0.225573 Ca\n0.486630 0.225155 0.610968 Ca\n0.486630 0.774845 0.389032 Ca\n0.513370 0.725155 0.889032 Ca\n0.513370 0.274845 0.110968 Ca\n0.525502 0.231845 0.950324 Ca\n0.525502 0.768155 0.049676 Ca\n0.474498 0.731845 0.549676 Ca\n0.474498 0.268155 0.450324 Ca\n0.476670 0.284569 0.764822 Ca\n0.476670 0.715431 0.235178 Ca\n0.523330 0.784569 0.735178 Ca\n0.523330 0.215431 0.264822 Ca\n0.478028 0.058956 0.552595 Ca\n0.478028 0.941044 0.447405 Ca\n0.521972 0.558956 0.947405 Ca\n0.521972 0.441044 0.052595 Ca\n0.484927 0.049162 0.898416 Ca\n0.484927 0.950838 0.101584 Ca\n0.515073 0.549162 0.601584 Ca\n0.515073 0.450838 0.398416 Ca\n0.506249 0.097752 0.712202 Ca\n0.506249 0.902248 0.287798 Ca\n0.493751 0.597752 0.787798 Ca\n0.493751 0.402248 0.212202 Ca\n0.005375 0.500000 0.500000 Co\n0.994625 -0.000000 -0.000000 Co\n0.992626 0.493440 0.836322 Co\n0.992626 0.506560 0.163678 Co\n0.007374 0.993440 0.663678 Co\n0.007374 0.006560 0.336322 Co\n0.989320 0.336670 0.661263 Co\n0.989320 0.663330 0.338737 Co\n0.010680 0.836670 0.838737 Co\n0.010680 0.163330 0.161263 Co\n0.989212 0.166331 0.502140 Co\n0.989212 0.833669 0.497860 Co\n0.010788 0.666331 0.997860 Co\n0.010788 0.333669 0.002140 Co\n0.994694 0.165207 0.830292 Co\n0.994694 0.834793 0.169708 Co\n0.005306 0.665207 0.669708 Co\n0.005306 0.334793 0.330292 Co\n0.070114 0.458057 0.620726 Si\n0.070114 0.541943 0.379274 Si\n0.929886 0.958057 0.879274 Si\n0.929886 0.041943 0.120726 Si\n0.083550 0.450877 0.955905 Si\n0.083550 0.549122 0.044095 Si\n0.916450 0.950878 0.544095 Si\n0.916450 0.049122 0.455905 Si\n0.930950 0.373982 0.785431 Si\n0.930950 0.626018 0.214569 Si\n0.069050 0.873982 0.714569 Si\n0.069050 0.126018 0.285431 Si\n0.925450 0.287930 0.541226 Si\n0.925450 0.712070 0.458774 Si\n0.074550 0.787930 0.958774 Si\n0.074550 0.212070 0.041226 Si\n0.956076 0.285283 0.881983 Si\n0.956076 0.714717 0.118017 Si\n0.043924 0.785283 0.618017 Si\n0.043924 0.214717 0.381983 Si\n0.038964 0.216906 0.709957 Si\n0.038964 0.783094 0.290043 Si\n0.961036 0.716906 0.790043 Si\n0.961036 0.283094 0.209957 Si\n0.053127 0.118657 0.622724 Si\n0.053127 0.881343 0.377276 Si\n0.946873 0.618657 0.877276 Si\n0.946873 0.381343 0.122724 Si\n0.050386 0.117382 0.951525 Si\n0.050386 0.882618 0.048475 Si\n0.949614 0.617382 0.548475 Si\n0.949614 0.382618 0.451525 Si\n0.941379 0.044422 0.779651 Si\n0.941379 0.955578 0.220349 Si\n0.058621 0.544422 0.720349 Si\n0.058621 0.455578 0.279651 Si\n0.181732 0.508364 0.664930 O\n0.181732 0.491636 0.335070 O\n0.818268 0.008364 0.835070 O\n0.818268 0.991636 0.164930 O\n0.824602 0.326167 0.485433 O\n0.824602 0.673833 0.514567 O\n0.175398 0.826167 0.014567 O\n0.175398 0.173833 0.985433 O\n0.827992 0.320377 0.826375 O\n0.827992 0.679623 0.173625 O\n0.172008 0.820377 0.673625 O\n0.172008 0.179623 0.326375 O\n0.160733 0.160211 0.675474 O\n0.160733 0.839789 0.324526 O\n0.839267 0.660211 0.824526 O\n0.839267 0.339789 0.175474 O\n0.795557 -0.000000 0.500000 O\n0.204443 0.500000 -0.000000 O\n0.752724 0.457903 0.617665 O\n0.752724 0.542097 0.382335 O\n0.247276 0.957903 0.882335 O\n0.247276 0.042097 0.117665 O\n0.765865 0.449304 0.958053 O\n0.765865 0.550696 0.041947 O\n0.234135 0.949304 0.541947 O\n0.234135 0.050696 0.458053 O\n0.247809 0.375374 0.780880 O\n0.247809 0.624626 0.219120 O\n0.752191 0.875374 0.719120 O\n0.752191 0.124627 0.280880 O\n0.242956 0.284163 0.543173 O\n0.242956 0.715837 0.456827 O\n0.757044 0.784163 0.956827 O\n0.757044 0.215837 0.043173 O\n0.272189 0.291627 0.885554 O\n0.272189 0.708373 0.114446 O\n0.727811 0.791627 0.614446 O\n0.727811 0.208373 0.385554 O\n0.723180 0.221295 0.703125 O\n0.723180 0.778705 0.296875 O\n0.276820 0.721295 0.796875 O\n0.276820 0.278705 0.203125 O\n0.735842 0.115099 0.621051 O\n0.735842 0.884901 0.378949 O\n0.264158 0.615099 0.878949 O\n0.264158 0.384901 0.121051 O\n0.734323 0.113803 0.958540 O\n0.734323 0.886197 0.041460 O\n0.265677 0.613803 0.541460 O\n0.265677 0.386197 0.458540 O\n0.256743 0.037761 0.774568 O\n0.256743 0.962239 0.225432 O\n0.743257 0.537761 0.725432 O\n0.743257 0.462239 0.274568 O\n0.229394 0.475533 0.562733 O\n0.229394 0.524467 0.437267 O\n0.770606 0.975533 0.937267 O\n0.770606 0.024467 0.062733 O\n0.219608 0.400635 0.642266 O\n0.219608 0.599365 0.357734 O\n0.780392 0.900635 0.857734 O\n0.780392 0.099365 0.142266 O\n0.226520 0.466456 0.896129 O\n0.226520 0.533544 0.103871 O\n0.773480 0.966456 0.603871 O\n0.773480 0.033544 0.396129 O\n0.243750 0.395147 0.979090 O\n0.243750 0.604853 0.020910 O\n0.756250 0.895147 0.520910 O\n0.756250 0.104853 0.479090 O\n0.772095 0.361061 0.726167 O\n0.772095 0.638939 0.273833 O\n0.227905 0.861061 0.773833 O\n0.227905 0.138939 0.226167 O\n0.777888 0.428555 0.812888 O\n0.777888 0.571445 0.187112 O\n0.222112 0.928555 0.687112 O\n0.222112 0.071445 0.312888 O\n0.773506 0.317302 0.594892 O\n0.773506 0.682698 0.405108 O\n0.226494 0.817302 0.905108 O\n0.226494 0.182698 0.094892 O\n0.767181 0.228495 0.530020 O\n0.767181 0.771505 0.469980 O\n0.232819 0.728495 0.969980 O\n0.232819 0.271505 0.030020 O\n0.795957 0.314427 0.935763 O\n0.795957 0.685573 0.064237 O\n0.204043 0.814427 0.564237 O\n0.204043 0.185573 0.435763 O\n0.828944 0.222344 0.878378 O\n0.828944 0.777656 0.121622 O\n0.171056 0.722344 0.621622 O\n0.171056 0.277656 0.378378 O\n0.163029 0.213306 0.773276 O\n0.163029 0.786694 0.226724 O\n0.836971 0.713306 0.726724 O\n0.836971 0.286694 0.273276 O\n0.202502 0.269569 0.680144 O\n0.202502 0.730431 0.319856 O\n0.797498 0.769569 0.819856 O\n0.797498 0.230431 0.180144 O\n0.206982 0.144136 0.567210 O\n0.206982 0.855864 0.432790 O\n0.793018 0.644136 0.932790 O\n0.793018 0.355864 0.067210 O\n0.209570 0.059285 0.636121 O\n0.209570 0.940715 0.363879 O\n0.790430 0.559285 0.863879 O\n0.790430 0.440715 0.136121 O\n0.171025 0.119164 0.887791 O\n0.171025 0.880836 0.112209 O\n0.828975 0.619164 0.612209 O\n0.828975 0.380836 0.387791 O\n0.216067 0.065257 0.981869 O\n0.216067 0.934743 0.018131 O\n0.783933 0.565257 0.518131 O\n0.783933 0.434743 0.481869 O\n0.776608 0.015491 0.726714 O\n0.776608 0.984509 0.273286 O\n0.223392 0.515491 0.773286 O\n0.223392 0.484509 0.226714 O\n0.816743 0.107627 0.784403 O\n0.816743 0.892373 0.215597 O\n0.183257 0.607627 0.715597 O\n0.183257 0.392373 0.284403 O\n",
"nsites": 216,
"nelements": 4,
"elements": [
"Ca",
"Co",
"Si",
"O"
],
"chemical_system": "Ca-Co-O-Si",
"density": 3.2086777266514117,
"density_atomic": 0.07546713845586353,
"volume": 2862.1729194929817,
"volume_molar": 7.979818611410594,
"formula_full": "Ca36 Co18 Si36 O126",
"formula_reduced": "Ca2CoSi2O7",
"formula_anonymous": "AB2C2D7",
"energy": -1679.98678285,
"energy_per_atom": -7.777716587268519,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1563.94078285,
"band_gap": 3.096,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 54.0001085,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.369000Z",
"spacegroup": 18
},
{
"id": "mp-14865",
"created_at": "2022-09-04T14:46:27.881165Z",
"structure_string": "Sr32 Al48 W8 O128\n1.0\n-9.556493 -9.556493 9.488089\n-9.556493 9.556493 -9.488089\n9.556493 -9.556493 -9.488089\nSr Al W O\n32 48 8 128\ndirect\n0.505809 0.752905 0.502905 Sr\n0.750000 0.497095 0.002905 Sr\n0.005809 0.002905 0.252905 Sr\n0.250000 0.747095 0.752905 Sr\n0.494191 0.247095 0.497095 Sr\n0.250000 0.502905 0.997095 Sr\n0.994191 0.997095 0.747095 Sr\n0.750000 0.252905 0.247095 Sr\n0.009331 0.504665 0.254665 Sr\n0.750000 0.745335 0.754665 Sr\n0.509331 0.754665 0.004665 Sr\n0.250000 0.995335 0.504665 Sr\n0.990669 0.495335 0.745335 Sr\n0.250000 0.254665 0.245335 Sr\n0.490669 0.245335 0.995335 Sr\n0.750000 0.004665 0.495335 Sr\n0.244937 0.738099 0.240433 Sr\n0.502334 0.495497 0.740433 Sr\n0.744937 0.740433 0.238099 Sr\n0.497666 0.993162 0.738099 Sr\n0.755063 0.261901 0.759567 Sr\n0.497666 0.504503 0.259567 Sr\n0.255063 0.259567 0.761901 Sr\n0.502334 0.006838 0.261901 Sr\n0.997666 0.238099 0.493162 Sr\n0.255063 0.995497 0.993162 Sr\n0.002334 0.240433 0.995497 Sr\n0.755063 0.493162 0.495497 Sr\n0.002334 0.761901 0.506838 Sr\n0.744937 0.004503 0.006838 Sr\n0.997666 0.759567 0.004503 Sr\n0.244937 0.506838 0.504503 Sr\n0.878708 0.507723 0.879130 Al\n0.371406 0.500421 0.379130 Al\n0.378708 0.379130 0.007723 Al\n0.628594 0.129015 0.507723 Al\n0.121292 0.492277 0.120870 Al\n0.628594 0.499579 0.620870 Al\n0.621292 0.620870 0.992277 Al\n0.371406 0.870985 0.492277 Al\n0.128594 0.007723 0.629015 Al\n0.621292 0.000421 0.129015 Al\n0.871406 0.879130 0.000421 Al\n0.121292 0.629015 0.500421 Al\n0.871406 0.992277 0.370985 Al\n0.378708 0.999579 0.870985 Al\n0.128594 0.120870 0.999579 Al\n0.878708 0.370985 0.499579 Al\n0.879071 0.375209 0.002350 Al\n0.627141 0.623278 0.502350 Al\n0.379071 0.502350 0.875209 Al\n0.372859 0.996137 0.375209 Al\n0.120929 0.624791 0.997650 Al\n0.372859 0.376722 0.497650 Al\n0.620929 0.497650 0.124791 Al\n0.627141 0.003863 0.624791 Al\n0.872859 0.875209 0.496137 Al\n0.620929 0.123278 0.996137 Al\n0.127141 0.002350 0.123278 Al\n0.120929 0.496137 0.623278 Al\n0.127141 0.124791 0.503863 Al\n0.379071 0.876722 0.003863 Al\n0.872859 0.997650 0.876722 Al\n0.879071 0.503863 0.376722 Al\n0.256667 0.628333 0.378333 Al\n0.750000 0.621667 0.878333 Al\n0.756667 0.878333 0.128333 Al\n0.250000 0.871667 0.628333 Al\n0.743333 0.371667 0.621667 Al\n0.250000 0.378333 0.121667 Al\n0.243333 0.121667 0.871667 Al\n0.750000 0.128333 0.371667 Al\n0.750000 0.875000 0.625000 Al\n0.750000 0.375000 0.125000 Al\n0.250000 0.125000 0.375000 Al\n0.250000 0.625000 0.875000 Al\n0.750000 0.125000 0.875000 Al\n0.750000 0.625000 0.375000 Al\n0.250000 0.375000 0.625000 Al\n0.250000 0.875000 0.125000 Al\n0.501710 0.751710 0.250000 W\n0.498290 0.248290 0.750000 W\n0.001710 0.750000 0.251710 W\n0.501710 0.750000 0.751710 W\n0.998290 0.250000 0.748290 W\n0.498290 0.250000 0.248290 W\n0.001710 0.251710 0.250000 W\n0.998290 0.748290 0.750000 W\n0.999963 0.589066 0.913755 O\n0.324689 0.413792 0.413755 O\n0.499963 0.413755 0.089066 O\n0.675311 0.089103 0.589066 O\n0.000037 0.410934 0.086245 O\n0.675311 0.586208 0.586245 O\n0.500037 0.586245 0.910934 O\n0.324689 0.910897 0.410934 O\n0.175311 0.089066 0.589103 O\n0.500037 0.913792 0.089103 O\n0.824689 0.913755 0.913792 O\n0.000037 0.589103 0.413792 O\n0.824689 0.910934 0.410897 O\n0.499963 0.086208 0.910897 O\n0.175311 0.086245 0.086208 O\n0.999963 0.410897 0.586208 O\n0.858106 0.428957 0.928320 O\n0.499363 0.570214 0.428320 O\n0.358106 0.428320 0.928957 O\n0.500637 0.070851 0.428957 O\n0.141894 0.571043 0.071680 O\n0.500637 0.429786 0.571680 O\n0.641894 0.571680 0.071043 O\n0.499363 0.929149 0.571043 O\n0.000637 0.928957 0.570851 O\n0.641894 0.070214 0.070851 O\n0.999363 0.928320 0.070214 O\n0.141894 0.570851 0.570214 O\n0.999363 0.071043 0.429149 O\n0.358106 0.929786 0.929149 O\n0.000637 0.071680 0.929786 O\n0.858106 0.429149 0.429786 O\n0.837573 0.588508 0.927485 O\n0.338978 0.589913 0.427485 O\n0.337573 0.427485 0.088508 O\n0.661022 0.250935 0.588508 O\n0.162427 0.411492 0.072515 O\n0.661022 0.410087 0.572515 O\n0.662427 0.572515 0.911492 O\n0.338978 0.749065 0.411492 O\n0.161022 0.088508 0.750935 O\n0.662427 0.089913 0.250935 O\n0.838978 0.927485 0.089913 O\n0.162427 0.750935 0.589913 O\n0.838978 0.911492 0.249065 O\n0.337573 0.910087 0.749065 O\n0.161022 0.072515 0.910087 O\n0.837573 0.249065 0.410087 O\n0.829686 0.409497 0.079023 O\n0.669526 0.749337 0.579023 O\n0.329686 0.579023 0.909497 O\n0.330474 0.079811 0.409497 O\n0.170314 0.590503 0.920977 O\n0.330474 0.250663 0.420977 O\n0.670314 0.420977 0.090503 O\n0.669526 0.920189 0.590503 O\n0.830474 0.909497 0.579811 O\n0.670314 0.249337 0.079811 O\n0.169526 0.079023 0.249337 O\n0.170314 0.579811 0.749337 O\n0.169526 0.090503 0.420189 O\n0.329686 0.750663 0.920189 O\n0.830474 0.920977 0.750663 O\n0.829686 0.420189 0.250663 O\n0.170429 0.750346 0.083143 O\n0.332797 0.412714 0.583143 O\n0.670429 0.583143 0.250346 O\n0.667203 0.079917 0.750346 O\n0.829571 0.249654 0.916857 O\n0.667203 0.587286 0.416857 O\n0.329571 0.416857 0.749654 O\n0.332797 0.920083 0.249654 O\n0.167203 0.250346 0.579917 O\n0.329571 0.912714 0.079917 O\n0.832797 0.083143 0.912714 O\n0.829571 0.579917 0.412714 O\n0.832797 0.749654 0.420083 O\n0.670429 0.087286 0.920083 O\n0.167203 0.916857 0.087286 O\n0.170429 0.420083 0.587286 O\n0.178750 0.568912 0.249927 O\n0.681015 0.571177 0.749927 O\n0.678750 0.749927 0.068912 O\n0.318985 0.890162 0.568912 O\n0.821250 0.431088 0.750073 O\n0.318985 0.428823 0.250073 O\n0.321250 0.250073 0.931088 O\n0.681015 0.109838 0.431088 O\n0.818985 0.068912 0.390162 O\n0.321250 0.071177 0.890162 O\n0.181015 0.249927 0.071177 O\n0.821250 0.390162 0.571177 O\n0.181015 0.931088 0.609838 O\n0.678750 0.928823 0.109838 O\n0.818985 0.750073 0.928823 O\n0.178750 0.609838 0.428823 O\n0.558119 0.885362 0.328294 O\n0.442932 0.270175 0.828294 O\n0.058119 0.828294 0.385362 O\n0.557068 0.827243 0.885362 O\n0.441881 0.114638 0.671706 O\n0.557068 0.729825 0.171706 O\n0.941881 0.171706 0.614638 O\n0.442932 0.172757 0.114638 O\n0.057068 0.385362 0.327243 O\n0.941881 0.770175 0.827243 O\n0.942932 0.328294 0.770175 O\n0.441881 0.327243 0.270175 O\n0.942932 0.614638 0.672757 O\n0.058119 0.229825 0.172757 O\n0.057068 0.671706 0.229825 O\n0.558119 0.672757 0.729825 O\n0.368791 0.695783 0.172232 O\n0.476450 0.303442 0.672232 O\n0.868791 0.672232 0.195783 O\n0.523550 0.826992 0.695783 O\n0.631209 0.304217 0.827768 O\n0.523550 0.696558 0.327768 O\n0.131209 0.327768 0.804217 O\n0.476450 0.173008 0.304217 O\n0.023550 0.195783 0.326992 O\n0.131209 0.803442 0.826992 O\n0.976450 0.172232 0.803442 O\n0.631209 0.326992 0.303442 O\n0.976450 0.804217 0.673008 O\n0.868791 0.196558 0.173008 O\n0.023550 0.827768 0.196558 O\n0.368791 0.673008 0.696558 O\n",
"nsites": 216,
"nelements": 4,
"elements": [
"Sr",
"Al",
"W",
"O"
],
"chemical_system": "Al-O-Sr-W",
"density": 3.649482289351125,
"density_atomic": 0.06231863296283307,
"volume": 3466.0580588926387,
"volume_molar": 9.663467367122147,
"formula_full": "Sr32 Al48 W8 O128",
"formula_reduced": "Sr4Al6WO16",
"formula_anonymous": "AB4C6D16",
"energy": -1685.55706301,
"energy_per_atom": -7.803504921342593,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1562.11706301,
"band_gap": 3.6824,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.410000Z",
"spacegroup": 142
},
{
"id": "mp-1197527",
"created_at": "2022-09-04T14:40:03.610546Z",
"structure_string": "Na12 Th40 Be4 F180\n1.0\n11.951332 -0.000000 0.000000\n-0.000000 11.951332 0.000000\n-0.000000 0.000000 23.668266\nNa Th Be F\n12 40 4 180\ndirect\n0.750000 0.750000 0.553719 Na\n0.750000 0.750000 0.053719 Na\n0.250000 0.250000 0.446281 Na\n0.250000 0.250000 0.946281 Na\n0.585037 0.585037 0.301291 Na\n0.585037 0.914963 0.801291 Na\n0.914963 0.585037 0.801291 Na\n0.914963 0.914963 0.301291 Na\n0.414963 0.414963 0.698709 Na\n0.414963 0.085037 0.198709 Na\n0.085037 0.414963 0.198709 Na\n0.085037 0.085037 0.698709 Na\n0.015662 0.757931 0.951945 Th\n0.015662 0.742069 0.451945 Th\n0.484338 0.757931 0.451945 Th\n0.484338 0.742069 0.951945 Th\n0.757931 0.015662 0.951945 Th\n0.742069 0.015662 0.451945 Th\n0.757931 0.484338 0.451945 Th\n0.742069 0.484338 0.951945 Th\n0.984338 0.242069 0.048055 Th\n0.984338 0.257931 0.548055 Th\n0.515662 0.242069 0.548055 Th\n0.515662 0.257931 0.048055 Th\n0.242069 0.984338 0.048055 Th\n0.257931 0.984338 0.548055 Th\n0.242069 0.515662 0.548055 Th\n0.257931 0.515662 0.048055 Th\n0.480638 0.744714 0.646889 Th\n0.480638 0.755286 0.146889 Th\n0.019362 0.744714 0.146889 Th\n0.019362 0.755286 0.646889 Th\n0.744714 0.480638 0.646889 Th\n0.755286 0.480638 0.146889 Th\n0.744714 0.019362 0.146889 Th\n0.755286 0.019362 0.646889 Th\n0.519362 0.255286 0.353111 Th\n0.519362 0.244714 0.853111 Th\n0.980638 0.255286 0.853111 Th\n0.980638 0.244714 0.353111 Th\n0.255286 0.519362 0.353111 Th\n0.244714 0.519362 0.853111 Th\n0.255286 0.980638 0.853111 Th\n0.244714 0.980638 0.353111 Th\n0.605882 0.605882 0.800375 Th\n0.605882 0.894118 0.300375 Th\n0.894118 0.605882 0.300375 Th\n0.894118 0.894118 0.800375 Th\n0.394118 0.394118 0.199625 Th\n0.394118 0.105882 0.699625 Th\n0.105882 0.394118 0.699625 Th\n0.105882 0.105882 0.199625 Th\n0.750000 0.250000 0.250000 Be\n0.750000 0.250000 0.750000 Be\n0.250000 0.750000 0.250000 Be\n0.250000 0.750000 0.750000 Be\n0.657624 0.657624 0.633081 F\n0.657624 0.842376 0.133081 F\n0.842376 0.657624 0.133081 F\n0.842376 0.842376 0.633081 F\n0.342376 0.342376 0.366919 F\n0.342376 0.157624 0.866919 F\n0.157624 0.342376 0.866919 F\n0.157624 0.157624 0.366919 F\n0.666265 0.666265 0.971909 F\n0.666265 0.833735 0.471909 F\n0.833735 0.666265 0.471909 F\n0.833735 0.833735 0.971909 F\n0.333735 0.333735 0.028091 F\n0.333735 0.166265 0.528091 F\n0.166265 0.333735 0.528091 F\n0.166265 0.166265 0.028091 F\n0.546577 0.546577 0.706188 F\n0.546577 0.953423 0.206188 F\n0.953423 0.546577 0.206188 F\n0.953423 0.953423 0.706188 F\n0.453423 0.453423 0.293812 F\n0.453423 0.046577 0.793812 F\n0.046577 0.453423 0.793812 F\n0.046577 0.046577 0.293812 F\n0.558756 0.558756 0.900900 F\n0.558756 0.941244 0.400900 F\n0.941244 0.558756 0.400900 F\n0.941244 0.941244 0.900900 F\n0.441244 0.441244 0.099100 F\n0.441244 0.058756 0.599100 F\n0.058756 0.441244 0.599100 F\n0.058756 0.058756 0.099100 F\n0.601818 0.601818 0.460831 F\n0.601818 0.898182 0.960831 F\n0.898182 0.601818 0.960831 F\n0.898182 0.898182 0.460831 F\n0.398182 0.398182 0.539169 F\n0.398182 0.101818 0.039169 F\n0.101818 0.398182 0.039169 F\n0.101818 0.101818 0.539169 F\n0.616424 0.616424 0.134010 F\n0.616424 0.883576 0.634010 F\n0.883576 0.616424 0.634010 F\n0.883576 0.883576 0.134010 F\n0.383576 0.383576 0.865990 F\n0.383576 0.116424 0.365990 F\n0.116424 0.383576 0.365990 F\n0.116424 0.116424 0.865990 F\n0.411298 0.588702 -0.000000 F\n0.411298 0.911298 0.500000 F\n0.088702 0.588702 0.500000 F\n0.088702 0.911298 -0.000000 F\n0.588702 0.411298 -0.000000 F\n0.911298 0.411298 0.500000 F\n0.588702 0.088702 0.500000 F\n0.911298 0.088702 -0.000000 F\n0.339891 0.660109 0.500000 F\n0.339891 0.839891 -0.000000 F\n0.160109 0.660109 -0.000000 F\n0.160109 0.839891 0.500000 F\n0.660109 0.339891 0.500000 F\n0.839891 0.339891 -0.000000 F\n0.660109 0.160109 -0.000000 F\n0.839891 0.160109 0.500000 F\n0.750000 0.750000 0.798737 F\n0.750000 0.750000 0.298737 F\n0.250000 0.250000 0.201263 F\n0.250000 0.250000 0.701263 F\n0.085873 0.919735 0.807205 F\n0.085873 0.580265 0.307205 F\n0.414127 0.919735 0.307205 F\n0.414127 0.580265 0.807205 F\n0.919735 0.085873 0.807205 F\n0.580265 0.085873 0.307205 F\n0.919735 0.414127 0.307205 F\n0.580265 0.414127 0.807205 F\n0.914127 0.080265 0.192795 F\n0.914127 0.419735 0.692795 F\n0.585873 0.080265 0.692795 F\n0.585873 0.419735 0.192795 F\n0.080265 0.914127 0.192795 F\n0.419735 0.914127 0.692795 F\n0.080265 0.585873 0.692795 F\n0.419735 0.585873 0.192795 F\n0.758266 0.559515 0.859657 F\n0.758266 0.940485 0.359657 F\n0.741734 0.559515 0.359657 F\n0.741734 0.940485 0.859657 F\n0.559515 0.758266 0.859657 F\n0.940485 0.758266 0.359657 F\n0.559515 0.741734 0.359657 F\n0.940485 0.741734 0.859657 F\n0.241734 0.440485 0.140343 F\n0.241734 0.059515 0.640343 F\n0.258266 0.440485 0.640343 F\n0.258266 0.059515 0.140343 F\n0.440485 0.241734 0.140343 F\n0.059515 0.241734 0.640343 F\n0.440485 0.258266 0.640343 F\n0.059515 0.258266 0.140343 F\n0.757092 0.556829 0.739590 F\n0.757092 0.943171 0.239590 F\n0.742908 0.556829 0.239590 F\n0.742908 0.943171 0.739590 F\n0.556829 0.757092 0.739590 F\n0.943171 0.757092 0.239590 F\n0.556829 0.742908 0.239590 F\n0.943171 0.742908 0.739590 F\n0.242908 0.443171 0.260410 F\n0.242908 0.056829 0.760410 F\n0.257092 0.443171 0.760410 F\n0.257092 0.056829 0.260410 F\n0.443171 0.242908 0.260410 F\n0.056829 0.242908 0.760410 F\n0.443171 0.257092 0.760410 F\n0.056829 0.257092 0.260410 F\n0.093337 0.605343 0.894195 F\n0.093337 0.894657 0.394195 F\n0.406663 0.605343 0.394195 F\n0.406663 0.894657 0.894195 F\n0.605343 0.093337 0.894195 F\n0.894657 0.093337 0.394195 F\n0.605343 0.406663 0.394195 F\n0.894657 0.406663 0.894195 F\n0.906663 0.394657 0.105805 F\n0.906663 0.105343 0.605805 F\n0.593337 0.394657 0.605805 F\n0.593337 0.105343 0.105805 F\n0.394657 0.906663 0.105805 F\n0.105343 0.906663 0.605805 F\n0.394657 0.593337 0.605805 F\n0.105343 0.593337 0.105805 F\n0.335126 0.664620 0.901509 F\n0.335126 0.835380 0.401509 F\n0.164874 0.664620 0.401509 F\n0.164874 0.835380 0.901509 F\n0.664620 0.335126 0.901509 F\n0.835380 0.335126 0.401509 F\n0.664620 0.164874 0.401509 F\n0.835380 0.164874 0.901509 F\n0.664874 0.335380 0.098491 F\n0.664874 0.164620 0.598491 F\n0.835126 0.335380 0.598491 F\n0.835126 0.164620 0.098491 F\n0.335380 0.664874 0.098491 F\n0.164620 0.664874 0.598491 F\n0.335380 0.835126 0.598491 F\n0.164620 0.835126 0.098491 F\n0.337445 0.693251 0.709606 F\n0.337445 0.806749 0.209606 F\n0.162555 0.693251 0.209606 F\n0.162555 0.806749 0.709606 F\n0.693251 0.337445 0.709606 F\n0.806749 0.337445 0.209606 F\n0.693251 0.162555 0.209606 F\n0.806749 0.162555 0.709606 F\n0.662555 0.306749 0.290394 F\n0.662555 0.193251 0.790394 F\n0.837445 0.306749 0.790394 F\n0.837445 0.193251 0.290394 F\n0.306749 0.662555 0.290394 F\n0.193251 0.662555 0.790394 F\n0.306749 0.837445 0.790394 F\n0.193251 0.837445 0.290394 F\n0.532654 0.744867 0.549514 F\n0.532654 0.755133 0.049514 F\n0.967346 0.744867 0.049514 F\n0.967346 0.755133 0.549514 F\n0.744867 0.532654 0.549514 F\n0.755133 0.532654 0.049514 F\n0.744867 0.967346 0.049514 F\n0.755133 0.967346 0.549514 F\n0.467346 0.255133 0.450486 F\n0.467346 0.244867 0.950486 F\n0.032654 0.255133 0.950486 F\n0.032654 0.244867 0.450486 F\n0.255133 0.467346 0.450486 F\n0.244867 0.467346 0.950486 F\n0.255133 0.032654 0.950486 F\n0.244867 0.032654 0.450486 F\n",
"nsites": 236,
"nelements": 4,
"elements": [
"Na",
"Th",
"Be",
"F"
],
"chemical_system": "Be-F-Na-Th",
"density": 6.391942135552322,
"density_atomic": 0.06980924474845768,
"volume": 3380.6410719722626,
"volume_molar": 8.626566268836548,
"formula_full": "Na12 Th40 Be4 F180",
"formula_reduced": "Na3Th10BeF45",
"formula_anonymous": "AB3C10D45",
"energy": -1686.07455801,
"energy_per_atom": -7.144383720381356,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1602.91455801,
"band_gap": 6.1984,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.87e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.515000Z",
"spacegroup": 138
},
{
"id": "mp-1198755",
"created_at": "2022-09-04T14:47:38.558559Z",
"structure_string": "Cd8 Si24 As8 H216 C72 I16\n1.0\n15.974988 0.000000 0.000000\n0.000000 16.772455 0.000000\n0.000000 0.000000 19.225889\nCd Si As H C I\n8 24 8 216 72 16\ndirect\n0.304924 0.218742 0.329201 Cd\n0.195076 0.781258 0.829201 Cd\n0.804924 0.281258 0.670799 Cd\n0.695076 0.718742 0.170799 Cd\n0.134188 0.257999 0.171248 Cd\n0.365812 0.742001 0.671248 Cd\n0.634188 0.242001 0.828752 Cd\n0.865812 0.757999 0.328752 Cd\n0.550499 0.216356 0.398762 Si\n0.949501 0.783644 0.898762 Si\n0.050499 0.283644 0.601238 Si\n0.449501 0.716356 0.101238 Si\n0.425296 0.417319 0.410091 Si\n0.074704 0.582681 0.910091 Si\n0.925296 0.082681 0.589909 Si\n0.574704 0.917319 0.089909 Si\n0.501843 0.334578 0.228246 Si\n0.998157 0.665422 0.728246 Si\n0.001843 0.165422 0.771754 Si\n0.498157 0.834578 0.271754 Si\n0.998364 0.075589 0.087338 Si\n0.501636 0.924411 0.587338 Si\n0.498364 0.424411 0.912662 Si\n0.001636 0.575589 0.412662 Si\n0.888311 0.286454 0.103933 Si\n0.611689 0.713546 0.603933 Si\n0.388311 0.213546 0.896067 Si\n0.111689 0.786454 0.396067 Si\n0.927734 0.159791 0.271991 Si\n0.572266 0.840209 0.771991 Si\n0.427734 0.340209 0.728009 Si\n0.072266 0.659791 0.228009 Si\n0.448967 0.299339 0.341030 As\n0.051033 0.700661 0.841030 As\n0.948967 0.200661 0.658970 As\n0.551033 0.799339 0.158970 As\n0.982269 0.192617 0.158996 As\n0.517731 0.807383 0.658996 As\n0.482269 0.307383 0.841004 As\n0.017731 0.692617 0.341004 As\n0.468588 0.179599 0.503854 H\n0.031412 0.820401 0.003854 H\n0.968588 0.320401 0.496146 H\n0.531412 0.679599 0.996146 H\n0.516812 0.274620 0.515833 H\n0.983188 0.725380 0.015833 H\n0.016812 0.225380 0.484167 H\n0.483188 0.774620 0.984167 H\n0.578045 0.187134 0.522158 H\n0.921955 0.812866 0.022158 H\n0.078045 0.312866 0.477842 H\n0.421955 0.687134 0.977842 H\n0.676028 0.255322 0.328272 H\n0.823972 0.744678 0.828272 H\n0.176028 0.244678 0.671728 H\n0.323972 0.755322 0.171728 H\n0.703516 0.213232 0.409940 H\n0.796484 0.786768 0.909940 H\n0.203516 0.286768 0.590060 H\n0.296484 0.713232 0.090060 H\n0.669901 0.313738 0.405884 H\n0.830099 0.686262 0.905884 H\n0.169901 0.186262 0.594116 H\n0.330099 0.813738 0.094116 H\n0.550133 0.111028 0.305773 H\n0.949867 0.888972 0.805773 H\n0.050133 0.388972 0.694227 H\n0.449867 0.611028 0.194227 H\n0.478063 0.087682 0.373849 H\n0.021937 0.912318 0.873849 H\n0.978063 0.412318 0.626151 H\n0.521937 0.587682 0.126151 H\n0.587807 0.074819 0.386774 H\n0.912193 0.925181 0.886774 H\n0.087807 0.425181 0.613226 H\n0.412193 0.574819 0.113226 H\n0.289491 0.371653 0.460514 H\n0.210509 0.628347 0.960514 H\n0.789491 0.128347 0.539486 H\n0.710509 0.871653 0.039486 H\n0.343722 0.438578 0.516778 H\n0.156278 0.561422 0.016778 H\n0.843722 0.061422 0.483222 H\n0.656278 0.938578 0.983222 H\n0.374948 0.336320 0.511309 H\n0.125052 0.663680 0.011309 H\n0.874948 0.163680 0.488691 H\n0.625052 0.836320 0.988691 H\n0.573208 0.467913 0.406941 H\n0.926792 0.532087 0.906941 H\n0.073208 0.032087 0.593059 H\n0.426792 0.967913 0.093059 H\n0.553607 0.416122 0.486083 H\n0.946393 0.583878 0.986083 H\n0.053607 0.083878 0.513917 H\n0.446393 0.916122 0.013917 H\n0.512133 0.513243 0.473378 H\n0.987867 0.486757 0.973378 H\n0.012133 0.986757 0.526622 H\n0.487867 0.013243 0.026622 H\n0.418376 0.518537 0.314302 H\n0.081624 0.481463 0.814302 H\n0.918376 0.981463 0.685698 H\n0.581624 0.018537 0.185698 H\n0.357857 0.545688 0.388267 H\n0.142143 0.454312 0.888267 H\n0.857857 0.954312 0.611733 H\n0.642143 0.045688 0.111733 H\n0.318243 0.473794 0.328322 H\n0.181757 0.526206 0.828322 H\n0.818243 0.026206 0.671678 H\n0.681757 0.973794 0.171678 H\n0.637738 0.391262 0.272225 H\n0.862262 0.608738 0.772225 H\n0.137738 0.108738 0.727775 H\n0.362262 0.891262 0.227775 H\n0.566384 0.468337 0.249349 H\n0.933616 0.531663 0.749349 H\n0.066384 0.031663 0.750651 H\n0.433616 0.968337 0.250651 H\n0.619664 0.414781 0.183376 H\n0.880336 0.585219 0.683376 H\n0.119664 0.085219 0.816624 H\n0.380336 0.914781 0.316624 H\n0.434547 0.397420 0.127073 H\n0.065453 0.602580 0.627073 H\n0.934547 0.102580 0.872927 H\n0.565453 0.897420 0.372927 H\n0.381457 0.426723 0.204114 H\n0.118543 0.573277 0.704114 H\n0.881457 0.073277 0.795886 H\n0.618543 0.926723 0.295886 H\n0.363608 0.330582 0.168122 H\n0.136392 0.669418 0.668122 H\n0.863608 0.169418 0.831878 H\n0.636392 0.830582 0.331878 H\n0.591833 0.212363 0.214043 H\n0.908167 0.787637 0.714043 H\n0.091833 0.287637 0.785957 H\n0.408167 0.712363 0.285957 H\n0.559495 0.252813 0.133161 H\n0.940505 0.747187 0.633161 H\n0.059495 0.247187 0.866839 H\n0.440505 0.752813 0.366839 H\n0.487597 0.195981 0.183448 H\n0.012403 0.804019 0.683447 H\n0.987597 0.304019 0.816553 H\n0.512403 0.695981 0.316553 H\n0.861190 0.087619 0.023825 H\n0.638810 0.912381 0.523825 H\n0.361190 0.412381 0.976175 H\n0.138810 0.587619 0.476175 H\n0.853005 0.021744 0.096329 H\n0.646995 0.978256 0.596329 H\n0.353005 0.478256 0.903671 H\n0.146995 0.521744 0.403671 H\n0.903763 0.989996 0.019046 H\n0.596237 0.010004 0.519046 H\n0.403763 0.510004 0.980954 H\n0.096237 0.489996 0.480954 H\n0.008730 0.972347 0.181428 H\n0.491270 0.027653 0.681428 H\n0.508730 0.527653 0.818572 H\n0.991270 0.472347 0.318572 H\n0.108716 0.015997 0.163472 H\n0.391284 0.984003 0.663472 H\n0.608716 0.484003 0.836528 H\n0.891284 0.515997 0.336528 H\n0.064639 0.945447 0.104977 H\n0.435361 0.054553 0.604977 H\n0.564639 0.554553 0.895023 H\n0.935361 0.445447 0.395023 H\n0.042714 0.150800 0.980694 H\n0.457286 0.849200 0.480694 H\n0.542714 0.349200 0.019306 H\n0.957286 0.650800 0.519306 H\n0.082004 0.050948 0.982015 H\n0.417996 0.949052 0.482015 H\n0.582004 0.449052 0.017985 H\n0.917996 0.550948 0.517985 H\n0.130441 0.125820 0.033488 H\n0.369559 0.874180 0.533488 H\n0.630441 0.374180 0.966512 H\n0.869559 0.625820 0.466512 H\n0.762365 0.256192 0.177038 H\n0.737635 0.743808 0.677038 H\n0.262365 0.243808 0.822962 H\n0.237635 0.756192 0.322962 H\n0.759412 0.200764 0.097571 H\n0.740588 0.799236 0.597571 H\n0.259412 0.299236 0.902429 H\n0.240589 0.700764 0.402429 H\n0.735951 0.304050 0.097585 H\n0.764049 0.695950 0.597585 H\n0.235951 0.195950 0.902415 H\n0.264049 0.804050 0.402415 H\n0.891426 0.391782 0.196413 H\n0.608574 0.608218 0.696413 H\n0.391426 0.108218 0.803587 H\n0.108574 0.891782 0.303587 H\n0.874320 0.431931 0.112093 H\n0.625680 0.568069 0.612093 H\n0.374320 0.068069 0.887907 H\n0.125680 0.931931 0.387907 H\n0.977106 0.402887 0.137435 H\n0.522894 0.597113 0.637435 H\n0.477106 0.097113 0.862565 H\n0.022894 0.902887 0.362565 H\n0.867372 0.330178 0.983625 H\n0.632628 0.669822 0.483625 H\n0.367372 0.169822 0.016375 H\n0.132628 0.830178 0.516375 H\n0.897379 0.228617 0.983901 H\n0.602621 0.771383 0.483901 H\n0.397379 0.271383 0.016099 H\n0.102621 0.728617 0.516099 H\n0.974549 0.304835 0.997120 H\n0.525451 0.695165 0.497120 H\n0.474549 0.195165 0.002880 H\n0.025451 0.804835 0.502880 H\n0.064413 0.152058 0.334821 H\n0.435587 0.847942 0.834821 H\n0.564413 0.347942 0.665179 H\n0.935587 0.652058 0.165179 H\n0.040195 0.058604 0.295939 H\n0.459805 0.941396 0.795939 H\n0.540195 0.441396 0.704061 H\n0.959805 0.558604 0.204061 H\n0.986688 0.089167 0.372254 H\n0.513312 0.910833 0.872254 H\n0.486688 0.410833 0.627746 H\n0.013312 0.589167 0.127746 H\n0.856542 0.293566 0.282900 H\n0.643458 0.706434 0.782900 H\n0.356542 0.206434 0.717100 H\n0.143458 0.793566 0.217100 H\n0.953873 0.291260 0.328093 H\n0.546127 0.708740 0.828093 H\n0.453873 0.208740 0.671907 H\n0.046127 0.791260 0.171907 H\n0.864317 0.243024 0.363620 H\n0.635683 0.756976 0.863620 H\n0.364317 0.256976 0.636380 H\n0.135683 0.743024 0.136380 H\n0.849880 0.036239 0.237298 H\n0.650120 0.963761 0.737298 H\n0.349880 0.463761 0.762702 H\n0.150120 0.536239 0.262702 H\n0.781347 0.119978 0.239019 H\n0.718653 0.880022 0.739019 H\n0.281347 0.380022 0.760981 H\n0.218653 0.619978 0.260981 H\n0.815262 0.074807 0.318036 H\n0.684738 0.925193 0.818036 H\n0.315262 0.425193 0.681964 H\n0.184738 0.574807 0.181964 H\n0.525406 0.214763 0.493990 C\n0.974594 0.785237 0.993990 C\n0.025406 0.285237 0.506010 C\n0.474594 0.714763 0.006010 C\n0.659678 0.254202 0.383745 C\n0.840322 0.745798 0.883745 C\n0.159678 0.245798 0.616255 C\n0.340322 0.754202 0.116255 C\n0.540035 0.112980 0.362212 C\n0.959965 0.887020 0.862212 C\n0.040035 0.387020 0.637788 C\n0.459965 0.612980 0.137788 C\n0.351377 0.387322 0.481362 C\n0.148623 0.612678 0.981362 C\n0.851377 0.112678 0.518638 C\n0.648623 0.887322 0.018638 C\n0.526018 0.456228 0.447188 C\n0.973982 0.543772 0.947188 C\n0.026018 0.043772 0.552812 C\n0.473982 0.956228 0.052812 C\n0.375240 0.495556 0.353970 C\n0.124760 0.504444 0.853970 C\n0.875240 0.004444 0.646030 C\n0.624760 0.995556 0.146030 C\n0.589447 0.408941 0.234667 C\n0.910553 0.591059 0.734667 C\n0.089447 0.091059 0.765333 C\n0.410553 0.908941 0.265333 C\n0.411504 0.376233 0.177857 C\n0.088496 0.623767 0.677857 C\n0.911504 0.123767 0.822143 C\n0.588496 0.876233 0.322143 C\n0.538790 0.239584 0.186640 C\n0.961210 0.760416 0.686640 C\n0.038790 0.260416 0.813360 C\n0.461210 0.739584 0.313360 C\n0.894066 0.041347 0.053762 C\n0.605934 0.958653 0.553762 C\n0.394066 0.458653 0.946238 C\n0.105934 0.541347 0.446238 C\n0.049720 0.995340 0.140231 C\n0.450280 0.004660 0.640231 C\n0.549720 0.504660 0.859769 C\n0.950280 0.495340 0.359769 C\n0.069804 0.104369 0.013955 C\n0.430196 0.895631 0.513955 C\n0.569804 0.395631 0.986045 C\n0.930196 0.604369 0.486045 C\n0.776408 0.258176 0.121164 C\n0.723592 0.741824 0.621164 C\n0.276408 0.241824 0.878836 C\n0.223592 0.758176 0.378836 C\n0.910501 0.387341 0.141721 C\n0.589499 0.612659 0.641721 C\n0.410501 0.112659 0.858279 C\n0.089499 0.887341 0.358279 C\n0.909775 0.286717 0.008178 C\n0.590225 0.713283 0.508178 C\n0.409775 0.213283 0.991822 C\n0.090225 0.786717 0.491822 C\n0.013415 0.110388 0.322727 C\n0.486585 0.889612 0.822727 C\n0.513415 0.389612 0.677273 C\n0.986585 0.610388 0.177273 C\n0.897889 0.256361 0.314905 C\n0.602111 0.743639 0.814905 C\n0.397889 0.243639 0.685095 C\n0.102111 0.756361 0.185095 C\n0.834814 0.091683 0.264996 C\n0.665186 0.908317 0.764996 C\n0.334814 0.408317 0.735004 C\n0.165186 0.591683 0.235004 C\n0.166010 0.331765 0.307380 I\n0.333990 0.668235 0.807380 I\n0.666010 0.168235 0.692620 I\n0.833990 0.831765 0.192620 I\n0.271784 0.144596 0.193749 I\n0.228216 0.855404 0.693749 I\n0.771784 0.355404 0.806251 I\n0.728216 0.644596 0.306251 I\n0.172201 0.365140 0.064937 I\n0.327799 0.634860 0.564937 I\n0.672201 0.134860 0.935063 I\n0.827799 0.865140 0.435063 I\n0.272569 0.110288 0.434727 I\n0.227431 0.889712 0.934727 I\n0.772569 0.389712 0.565273 I\n0.727431 0.610288 0.065273 I\n",
"nsites": 344,
"nelements": 6,
"elements": [
"Cd",
"Si",
"As",
"H",
"C",
"I"
],
"chemical_system": "As-C-Cd-H-I-Si",
"density": 1.7038270802763547,
"density_atomic": 0.06677821960663781,
"volume": 5151.380225863436,
"volume_molar": 9.018121171055292,
"formula_full": "Cd8 Si24 As8 H216 C72 I16",
"formula_reduced": "CdSi3AsH27C9I2",
"formula_anonymous": "ABC2D3E9F27",
"energy": -1687.21259428,
"energy_per_atom": -4.904687774069767,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1681.14859428,
"band_gap": 3.2149,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.022565,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:15.211000Z",
"spacegroup": 19
}
]
}