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=15",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy&page=13",
"results": [
{
"id": "mp-646059",
"created_at": "2022-09-04T14:48:09.536852Z",
"structure_string": "C156 Cl36\n1.0\n6.530465 -11.311097 0.000000\n6.530465 11.311097 0.000000\n0.000000 0.000000 18.770566\nC Cl\n156 36\ndirect\n0.897968 0.642629 0.825722 C\n0.672172 0.847442 0.212688 C\n0.476435 0.451714 0.250000 C\n0.699924 0.455143 0.959448 C\n0.637925 0.630446 0.750000 C\n0.175270 0.327828 0.212688 C\n0.580323 0.369319 0.959409 C\n0.244781 0.699924 0.459448 C\n0.517815 0.976134 0.683435 C\n0.486773 0.947991 0.376082 C\n0.952098 0.286308 0.816634 C\n0.975279 0.523565 0.250000 C\n0.630446 0.992520 0.250000 C\n0.538782 0.486773 0.876082 C\n0.023866 0.541681 0.683435 C\n0.665790 0.952098 0.316634 C\n0.613651 0.642102 0.287291 C\n0.886814 0.500811 0.918433 C\n0.947991 0.461218 0.876082 C\n0.263977 0.872129 0.402418 C\n0.386004 0.886814 0.081567 C\n0.513227 0.052009 0.623918 C\n0.024721 0.476435 0.750000 C\n0.086487 0.661881 0.123840 C\n0.052009 0.538782 0.123918 C\n0.613651 0.642102 0.212709 C\n0.486773 0.947991 0.123918 C\n0.327828 0.152558 0.787312 C\n0.744661 0.102032 0.825722 C\n0.713692 0.665790 0.816634 C\n0.642102 0.028451 0.787291 C\n0.175270 0.327828 0.287312 C\n0.461218 0.513227 0.123918 C\n0.461218 0.513227 0.376082 C\n0.755219 0.300076 0.540552 C\n0.357371 0.255339 0.674278 C\n0.847442 0.175270 0.787312 C\n0.386349 0.357898 0.712709 C\n0.127871 0.391848 0.097582 C\n0.255339 0.897968 0.325722 C\n0.263977 0.872129 0.097582 C\n0.736023 0.127871 0.902418 C\n0.661881 0.575394 0.876160 C\n0.127871 0.391848 0.402418 C\n0.736023 0.127871 0.597582 C\n0.642629 0.744661 0.174278 C\n0.086487 0.661881 0.376160 C\n0.455143 0.755219 0.459448 C\n0.847442 0.175270 0.712688 C\n0.357371 0.255339 0.825722 C\n0.755219 0.300076 0.959448 C\n0.211003 0.580323 0.040591 C\n0.369319 0.788997 0.040591 C\n0.211003 0.580323 0.459409 C\n0.642102 0.028451 0.712709 C\n0.744661 0.102032 0.674278 C\n0.327828 0.152558 0.712688 C\n0.047902 0.713692 0.183366 C\n0.992520 0.362075 0.750000 C\n0.007480 0.637925 0.250000 C\n0.500811 0.613996 0.081567 C\n0.559047 0.818455 0.081370 C\n0.028451 0.386349 0.212709 C\n0.947991 0.461218 0.623918 C\n0.152558 0.824730 0.287312 C\n0.886814 0.500811 0.581567 C\n0.023866 0.541681 0.816565 C\n0.538782 0.486773 0.623918 C\n0.152558 0.824730 0.212688 C\n0.300076 0.544857 0.040552 C\n0.913513 0.338119 0.623840 C\n0.499189 0.386004 0.918433 C\n0.952098 0.286308 0.683366 C\n0.386349 0.357898 0.787291 C\n0.028451 0.386349 0.287291 C\n0.517815 0.976134 0.816565 C\n0.286308 0.334210 0.316634 C\n0.580323 0.369319 0.540591 C\n0.971549 0.613651 0.712709 C\n0.047902 0.713692 0.316634 C\n0.300076 0.544857 0.459448 C\n0.699924 0.455143 0.540552 C\n0.286308 0.334210 0.183366 C\n0.513227 0.052009 0.876082 C\n0.897968 0.642629 0.674278 C\n0.523565 0.548286 0.750000 C\n0.976134 0.458319 0.183435 C\n0.661881 0.575394 0.623840 C\n0.391848 0.263977 0.597582 C\n0.357898 0.971549 0.212709 C\n0.575394 0.913513 0.376160 C\n0.369554 0.007480 0.750000 C\n0.913513 0.338119 0.876160 C\n0.541681 0.517815 0.183435 C\n0.458319 0.482185 0.816565 C\n0.113186 0.499189 0.081567 C\n0.255339 0.897968 0.174278 C\n0.672172 0.847442 0.287312 C\n0.788997 0.419677 0.959409 C\n0.102032 0.357371 0.325722 C\n0.440953 0.181545 0.581370 C\n0.575394 0.913513 0.123840 C\n0.818455 0.259408 0.581370 C\n0.482185 0.023866 0.316565 C\n0.544857 0.244781 0.959448 C\n0.548286 0.024721 0.250000 C\n0.642629 0.744661 0.325722 C\n0.181545 0.740592 0.081370 C\n0.608152 0.736023 0.402418 C\n0.541681 0.517815 0.316565 C\n0.740592 0.559047 0.581370 C\n0.259408 0.440953 0.081370 C\n0.824730 0.672172 0.712688 C\n0.440953 0.181545 0.918630 C\n0.613996 0.113186 0.918433 C\n0.424606 0.086487 0.623840 C\n0.334210 0.047902 0.816634 C\n0.872129 0.608152 0.597582 C\n0.872129 0.608152 0.902418 C\n0.181545 0.740592 0.418630 C\n0.424606 0.086487 0.876160 C\n0.976134 0.458319 0.316565 C\n0.613996 0.113186 0.581567 C\n0.102032 0.357371 0.174278 C\n0.971549 0.613651 0.787291 C\n0.824730 0.672172 0.787312 C\n0.740592 0.559047 0.918630 C\n0.713692 0.665790 0.683366 C\n0.500811 0.613996 0.418433 C\n0.499189 0.386004 0.581567 C\n0.419677 0.630681 0.459409 C\n0.544857 0.244781 0.540552 C\n0.608152 0.736023 0.097582 C\n0.419677 0.630681 0.040591 C\n0.818455 0.259408 0.918630 C\n0.357898 0.971549 0.287291 C\n0.559047 0.818455 0.418630 C\n0.362075 0.369554 0.250000 C\n0.259408 0.440953 0.418630 C\n0.788997 0.419677 0.540591 C\n0.334210 0.047902 0.683366 C\n0.338119 0.424606 0.376160 C\n0.113186 0.499189 0.418433 C\n0.630681 0.211003 0.959409 C\n0.458319 0.482185 0.683435 C\n0.386004 0.886814 0.418433 C\n0.451714 0.975279 0.750000 C\n0.455143 0.755219 0.040552 C\n0.244781 0.699924 0.040552 C\n0.369319 0.788997 0.459409 C\n0.338119 0.424606 0.123840 C\n0.391848 0.263977 0.902418 C\n0.665790 0.952098 0.183366 C\n0.482185 0.023866 0.183435 C\n0.052009 0.538782 0.376082 C\n0.630681 0.211003 0.540591 C\n0.733937 0.767397 0.040342 Cl\n0.033460 0.266063 0.040342 Cl\n0.232603 0.966540 0.459658 Cl\n0.744979 0.810926 0.650705 Cl\n0.767397 0.033460 0.540342 Cl\n0.934052 0.744979 0.150705 Cl\n0.359533 0.533427 0.849538 Cl\n0.359533 0.533427 0.650462 Cl\n0.255021 0.189074 0.150705 Cl\n0.640467 0.466573 0.349538 Cl\n0.767397 0.033460 0.959658 Cl\n0.640467 0.466573 0.150462 Cl\n0.826106 0.359533 0.349538 Cl\n0.065948 0.255021 0.650705 Cl\n0.533427 0.173894 0.349538 Cl\n0.466573 0.826106 0.849538 Cl\n0.810926 0.065948 0.349295 Cl\n0.533427 0.173894 0.150462 Cl\n0.966540 0.733937 0.959658 Cl\n0.826106 0.359533 0.150462 Cl\n0.173894 0.640467 0.650462 Cl\n0.266063 0.232603 0.959658 Cl\n0.934052 0.744979 0.349295 Cl\n0.189074 0.934052 0.849295 Cl\n0.189074 0.934052 0.650705 Cl\n0.810926 0.065948 0.150705 Cl\n0.255021 0.189074 0.349295 Cl\n0.266063 0.232603 0.540342 Cl\n0.173894 0.640467 0.849538 Cl\n0.033460 0.266063 0.459658 Cl\n0.232603 0.966540 0.040342 Cl\n0.966540 0.733937 0.540342 Cl\n0.744979 0.810926 0.849295 Cl\n0.466573 0.826106 0.650462 Cl\n0.733937 0.767397 0.459658 Cl\n0.065948 0.255021 0.849295 Cl\n",
"nsites": 192,
"nelements": 2,
"elements": [
"C",
"Cl"
],
"chemical_system": "C-Cl",
"density": 1.886254595233897,
"density_atomic": 0.0692380824737147,
"volume": 2773.040401182257,
"volume_molar": 8.697728973482512,
"formula_full": "C156 Cl36",
"formula_reduced": "C13Cl3",
"formula_anonymous": "A3B13",
"energy": -1489.75827322,
"energy_per_atom": -7.759157673020834,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1467.65427322,
"band_gap": 2.0155000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024365,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:30.196000Z",
"spacegroup": 176
},
{
"id": "mp-650601",
"created_at": "2022-09-04T14:41:09.093039Z",
"structure_string": "K20 Nb10 Si40 O115\n1.0\n7.846262 0.000000 0.000000\n-2.615943 10.777780 0.000000\n-2.726356 -2.424666 32.571437\nK Nb Si O\n20 10 40 115\ndirect\n0.024359 0.144345 0.263139 K\n0.618733 0.134259 0.665158 K\n0.173354 0.475975 0.057278 K\n0.244081 0.141425 0.066182 K\n0.244418 0.527431 0.544361 K\n0.842999 0.146862 0.466295 K\n0.001888 0.493314 0.255115 K\n0.639488 0.526994 0.145072 K\n0.998112 0.506686 0.744885 K\n0.398266 0.513370 0.345731 K\n0.826646 0.524025 0.942722 K\n0.381267 0.865741 0.334842 K\n0.755919 0.858575 0.933818 K\n0.157001 0.853138 0.533705 K\n0.755582 0.472569 0.455639 K\n0.433877 0.144602 0.865522 K\n0.601734 0.486630 0.654269 K\n0.975641 0.855655 0.736861 K\n0.566123 0.855398 0.134478 K\n0.360512 0.473006 0.854928 K\n0.500157 0.705865 0.245939 Nb\n0.900238 0.294742 0.354795 Nb\n0.867041 0.676422 0.841898 Nb\n0.132959 0.323578 0.158102 Nb\n0.678180 0.688607 0.041674 Nb\n0.321820 0.311393 0.958326 Nb\n0.733697 0.326828 0.557904 Nb\n0.099762 0.705258 0.645205 Nb\n0.499843 0.294135 0.754061 Nb\n0.266303 0.673172 0.442096 Nb\n0.079597 0.801936 0.096830 Si\n0.151357 0.005615 0.168364 Si\n0.101216 0.221207 0.698109 Si\n0.842322 0.359321 0.835136 Si\n0.920403 0.198064 0.903170 Si\n0.905507 0.201972 0.994423 Si\n0.481720 0.193267 0.389364 Si\n0.080069 0.204242 0.788849 Si\n0.327989 0.622832 0.966513 Si\n0.246160 0.992595 0.433782 Si\n0.671665 0.793906 0.496158 Si\n0.898784 0.778793 0.301891 Si\n0.501132 0.782836 0.701427 Si\n0.313197 0.220042 0.595098 Si\n0.526685 0.600976 0.763170 Si\n0.919931 0.795758 0.211151 Si\n0.473315 0.399024 0.236830 Si\n0.931414 0.987328 0.367797 Si\n0.068586 0.012672 0.632203 Si\n0.474561 0.014281 0.230281 Si\n0.272757 0.778302 0.896521 Si\n0.750227 0.641332 0.566232 Si\n0.498868 0.217164 0.298573 Si\n0.919174 0.601470 0.365507 Si\n0.157678 0.640679 0.164864 Si\n0.848643 0.994385 0.831636 Si\n0.249773 0.358668 0.433768 Si\n0.080826 0.398530 0.634493 Si\n0.672011 0.377168 0.033487 Si\n0.753840 0.007405 0.566218 Si\n0.328335 0.206094 0.503842 Si\n0.525439 0.985719 0.769719 Si\n0.290771 0.771142 0.805398 Si\n0.518280 0.806733 0.610636 Si\n0.709229 0.228858 0.194602 Si\n0.658879 0.004258 0.035737 Si\n0.686803 0.779958 0.404902 Si\n0.094493 0.798028 0.005577 Si\n0.727243 0.221698 0.103479 Si\n0.341121 0.995742 0.964263 Si\n0.055468 0.321916 0.408612 O\n0.238418 0.849925 0.440092 O\n0.402651 0.180432 0.340370 O\n0.068078 0.360001 0.322252 O\n0.663585 0.094790 0.216724 O\n0.290655 0.760629 0.693821 O\n0.510713 0.626514 0.074706 O\n0.261156 0.090780 0.619616 O\n0.401006 0.678028 0.785573 O\n0.764492 0.816849 0.453427 O\n0.116546 0.627790 0.388615 O\n0.127262 0.265037 0.909941 O\n0.328785 0.660114 0.918088 O\n0.369570 0.798311 0.854134 O\n0.709345 0.239371 0.306179 O\n0.289912 0.241573 0.797020 O\n0.761582 0.150075 0.559908 O\n0.881476 0.059002 0.878817 O\n0.280775 0.379739 0.211755 O\n0.207204 0.322081 0.611582 O\n0.228094 0.299827 0.479182 O\n0.818476 0.455622 0.363944 O\n0.690239 0.766425 0.294241 O\n0.940124 0.650160 0.318743 O\n0.556807 0.657328 0.717487 O\n0.328261 0.649887 0.278540 O\n0.995590 0.936203 0.195582 O\n0.401866 0.101761 0.263929 O\n0.083232 0.712699 0.799522 O\n0.749628 0.524781 0.030250 O\n0.338364 0.506753 0.438966 O\n0.461567 0.736859 0.489961 O\n0.339924 0.130746 0.949576 O\n0.628147 0.092909 0.075061 O\n0.996498 0.103726 0.664966 O\n0.630430 0.201689 0.145866 O\n0.899453 0.374444 0.523206 O\n0.371853 0.907091 0.924939 O\n0.792796 0.677919 0.388418 O\n0.826510 0.169232 0.945705 O\n0.336415 0.905210 0.783276 O\n0.812672 0.308798 0.012722 O\n0.580417 0.543709 0.240951 O\n0.419583 0.456291 0.759049 O\n0.671739 0.350113 0.721460 O\n0.308169 0.768790 0.603288 O\n0.937377 0.985595 0.589154 O\n0.173490 0.830768 0.054295 O\n0.059876 0.349840 0.681257 O\n0.710088 0.758427 0.202980 O\n0.659805 0.016987 0.812219 O\n0.923336 0.114362 0.347545 O\n0.073532 0.493467 0.154117 O\n0.511853 0.112486 0.750220 O\n0.671215 0.339886 0.081912 O\n0.407732 0.054403 0.406694 O\n0.348013 0.671907 0.191667 O\n0.250372 0.475219 0.969750 O\n0.691831 0.231210 0.396712 O\n0.004410 0.063797 0.804418 O\n0.598994 0.321972 0.214427 O\n0.301964 0.356685 0.123397 O\n0.810446 0.284923 0.877777 O\n0.661636 0.493247 0.561034 O\n0.883454 0.372210 0.611385 O\n0.944532 0.678084 0.591388 O\n0.273529 0.066568 0.479516 O\n0.719225 0.620261 0.788245 O\n0.771906 0.700173 0.520818 O\n0.885021 0.751708 0.999649 O\n0.187328 0.691202 0.987278 O\n0.872738 0.734963 0.090059 O\n0.076664 0.885638 0.652455 O\n0.007372 0.693208 0.187847 O\n0.660076 0.869254 0.050424 O\n0.443193 0.342672 0.282513 O\n0.002848 0.196103 0.740113 O\n0.926468 0.506533 0.845883 O\n0.597349 0.819568 0.659630 O\n0.997152 0.803897 0.259887 O\n0.340195 0.983013 0.187781 O\n0.916768 0.287301 0.200478 O\n0.118524 0.940998 0.121183 O\n0.521822 0.273845 0.600713 O\n0.726471 0.933432 0.520484 O\n0.528059 0.672145 0.987926 O\n0.489287 0.373486 0.925294 O\n0.847410 0.851010 0.832216 O\n0.189554 0.715077 0.122223 O\n0.598134 0.898239 0.736071 O\n0.003502 0.896274 0.335034 O\n0.605460 0.703396 0.587958 O\n0.152590 0.148990 0.167784 O\n0.471941 0.327855 0.012074 O\n0.061144 0.752503 0.889045 O\n0.235508 0.183151 0.546573 O\n0.062623 0.014405 0.410846 O\n0.488147 0.887514 0.249780 O\n0.698036 0.643315 0.876603 O\n0.309761 0.233575 0.705759 O\n0.394540 0.296604 0.412042 O\n0.592268 0.945597 0.593306 O\n0.844670 0.072297 0.017906 O\n0.100547 0.625556 0.476794 O\n0.155330 0.927703 0.982094 O\n0.738844 0.909220 0.380384 O\n0.500000 0.000000 0.000000 O\n0.651987 0.328093 0.808333 O\n0.538433 0.263141 0.510039 O\n0.992628 0.306792 0.812153 O\n0.931922 0.639999 0.677748 O\n0.114979 0.248292 0.000351 O\n0.181524 0.544378 0.636056 O\n0.478178 0.726155 0.399287 O\n0.938856 0.247497 0.110955 O\n",
"nsites": 185,
"nelements": 4,
"elements": [
"K",
"Nb",
"Si",
"O"
],
"chemical_system": "K-Nb-O-Si",
"density": 2.8180204947655336,
"density_atomic": 0.06716494891971346,
"volume": 2754.412874208276,
"volume_molar": 8.966195697101845,
"formula_full": "K20 Nb10 Si40 O115",
"formula_reduced": "K4Nb2Si8O23",
"formula_anonymous": "A2B4C8D23",
"energy": -1481.2491482400003,
"energy_per_atom": -8.00675215264865,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1402.24414824,
"band_gap": 3.7358,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001403,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:13.131000Z",
"spacegroup": 2
},
{
"id": "mp-1196563",
"created_at": "2022-09-04T14:48:12.384626Z",
"structure_string": "Gd20 B40 O90\n1.0\n-0.000000 -4.459292 -0.000000\n-12.578333 2.229646 2.188623\n-0.003736 -0.000000 -25.047784\nGd B O\n20 40 90\ndirect\n0.137636 0.871035 0.428210 Gd\n0.266601 0.128965 0.071790 Gd\n0.862364 0.128965 0.571790 Gd\n0.733399 0.871035 0.928210 Gd\n0.990142 0.568876 0.370227 Gd\n0.421266 0.431124 0.129773 Gd\n0.009858 0.431124 0.629773 Gd\n0.578734 0.568876 0.870227 Gd\n0.659095 0.975588 0.321495 Gd\n0.683507 0.024412 0.178505 Gd\n0.340905 0.024412 0.678505 Gd\n0.316493 0.975588 0.821495 Gd\n0.816931 0.281921 0.292334 Gd\n0.535011 0.718079 0.207666 Gd\n0.183069 0.718079 0.707666 Gd\n0.464989 0.281921 0.792334 Gd\n0.075679 0.691345 0.539052 Gd\n0.384334 0.308655 0.960948 Gd\n0.924321 0.308655 0.460948 Gd\n0.615666 0.691345 0.039052 Gd\n0.480920 0.515979 0.461304 B\n0.964942 0.484021 0.038696 B\n0.519080 0.484021 0.538696 B\n0.035058 0.515979 0.961304 B\n0.918687 0.497397 0.218299 B\n0.421291 0.502603 0.281701 B\n0.081313 0.502603 0.781701 B\n0.578709 0.497397 0.718299 B\n0.373831 0.145679 0.469602 B\n0.228152 0.854321 0.030398 B\n0.626169 0.854321 0.530398 B\n0.771848 0.145679 0.969602 B\n0.574044 0.705500 0.441380 B\n0.868545 0.294500 0.058620 B\n0.425956 0.294500 0.558620 B\n0.131455 0.705500 0.941380 B\n0.074850 0.801953 0.307763 B\n0.272897 0.198047 0.192237 B\n0.925150 0.198047 0.692237 B\n0.727103 0.801953 0.807763 B\n0.838171 0.291226 0.162876 B\n0.546944 0.708774 0.337124 B\n0.161829 0.708774 0.837124 B\n0.453056 0.291226 0.662876 B\n0.229581 0.104201 0.275278 B\n0.125380 0.895799 0.224722 B\n0.770419 0.895799 0.724722 B\n0.874620 0.104201 0.775278 B\n0.353664 0.390731 0.366556 B\n0.962933 0.609269 0.133444 B\n0.646336 0.609269 0.633444 B\n0.037067 0.390731 0.866556 B\n0.844840 0.060237 0.434577 B\n0.784603 0.939763 0.065423 B\n0.155160 0.939763 0.565423 B\n0.215397 0.060237 0.934577 B\n0.222981 0.183220 0.376546 B\n0.039761 0.816780 0.123454 B\n0.777019 0.816780 0.623454 B\n0.960239 0.183220 0.876546 B\n0.253479 0.457684 0.418517 O\n0.795796 0.542316 0.081483 O\n0.746521 0.542316 0.581483 O\n0.204204 0.457684 0.918517 O\n0.685398 0.602541 0.444772 O\n0.082857 0.397459 0.055228 O\n0.314602 0.397459 0.555228 O\n0.917143 0.602541 0.944772 O\n0.338904 0.552957 0.513931 O\n0.785948 0.447043 0.986069 O\n0.661096 0.447043 0.486069 O\n0.214052 0.552957 0.013931 O\n0.317070 0.874842 0.521232 O\n0.442228 0.125158 0.978768 O\n0.682930 0.125158 0.478768 O\n0.557772 0.874842 0.021232 O\n0.385830 0.192140 0.246634 O\n0.193690 0.807860 0.253366 O\n0.614170 0.807860 0.753366 O\n0.806310 0.192140 0.746634 O\n0.318384 -0.000000 0.250000 O\n0.681616 -0.000000 0.750000 O\n0.081392 0.875909 0.610802 O\n0.205483 0.124091 0.889198 O\n0.918608 0.124091 0.389198 O\n0.794517 0.875909 0.110802 O\n0.669133 0.957524 0.414724 O\n0.711609 0.042476 0.085276 O\n0.330867 0.042476 0.585276 O\n0.288391 0.957524 0.914724 O\n0.972784 0.238067 0.200819 O\n0.734716 0.761933 0.299181 O\n0.027216 0.761933 0.799181 O\n0.265284 0.238067 0.700819 O\n0.957111 0.259440 0.109024 O\n0.697671 0.740560 0.390976 O\n0.042889 0.740560 0.890976 O\n0.302329 0.259440 0.609024 O\n0.144968 0.050384 0.456930 O\n0.094585 0.949616 0.043070 O\n0.855032 0.949616 0.543070 O\n0.905415 0.050384 0.956930 O\n0.377335 0.130095 0.331115 O\n0.247240 0.869905 0.168885 O\n0.622665 0.869905 0.668885 O\n0.752760 0.130095 0.831115 O\n0.745181 0.786761 0.484119 O\n0.958420 0.213239 0.015881 O\n0.254819 0.213239 0.515881 O\n0.041580 0.786761 0.984119 O\n0.252109 0.694755 0.444542 O\n0.557353 0.305245 0.055458 O\n0.747891 0.305245 0.555458 O\n0.442647 0.694755 0.944542 O\n0.593564 0.784219 0.572787 O\n0.809344 0.215781 0.927213 O\n0.406436 0.215781 0.427213 O\n0.190656 0.784219 0.072787 O\n0.129160 0.906855 0.340308 O\n0.222306 0.093145 0.159692 O\n0.870840 0.093145 0.659692 O\n0.777694 0.906855 0.840308 O\n0.942791 0.408530 0.172753 O\n0.534261 0.591470 0.327247 O\n0.057209 0.591470 0.827247 O\n0.465739 0.408530 0.672753 O\n0.668593 0.394636 0.366478 O\n0.273957 0.605364 0.133522 O\n0.331407 0.605364 0.633522 O\n0.726043 0.394636 0.866478 O\n0.910592 0.103416 0.273778 O\n0.807176 0.896584 0.226222 O\n0.089408 0.896584 0.726222 O\n0.192824 0.103416 0.773778 O\n0.808875 0.574893 0.186509 O\n0.233982 0.425107 0.313491 O\n0.191125 0.425107 0.813491 O\n0.766018 0.574893 0.686509 O\n0.228898 0.540953 0.243277 O\n0.687945 0.459047 0.256723 O\n0.771102 0.459047 0.756723 O\n0.312055 0.540953 0.743277 O\n0.497067 0.272580 0.164792 O\n0.224487 0.727420 0.335208 O\n0.502933 0.727420 0.835208 O\n0.775513 0.272580 0.664792 O\n0.148971 0.285341 0.364051 O\n0.863630 0.714659 0.135949 O\n0.851029 0.714659 0.635949 O\n0.136370 0.285341 0.864051 O\n",
"nsites": 150,
"nelements": 3,
"elements": [
"Gd",
"B",
"O"
],
"chemical_system": "B-Gd-O",
"density": 5.93003192014094,
"density_atomic": 0.10676322375851571,
"volume": 1404.978181806126,
"volume_molar": 5.640650917043575,
"formula_full": "Gd20 B40 O90",
"formula_reduced": "Gd2B4O9",
"formula_anonymous": "A2B4C9",
"energy": -1481.16276771,
"energy_per_atom": -9.8744184514,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1419.33276771,
"band_gap": 2.3766,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 140.0003333,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.213000Z",
"spacegroup": 15
},
{
"id": "mp-1197697",
"created_at": "2022-09-04T14:44:05.982151Z",
"structure_string": "Mg24 H48 C48 O96\n1.0\n14.237659 0.000000 0.000000\n0.000000 7.655339 0.000000\n0.000000 0.000000 25.466350\nMg H C O\n24 48 48 96\ndirect\n0.959541 0.847470 0.670168 Mg\n0.040459 0.152530 0.170168 Mg\n0.540459 0.847470 0.170168 Mg\n0.459541 0.152530 0.670168 Mg\n0.840884 0.176568 0.624673 Mg\n0.159116 0.823432 0.124673 Mg\n0.659116 0.176568 0.124673 Mg\n0.340884 0.823432 0.624673 Mg\n0.834715 0.509398 0.704855 Mg\n0.165285 0.490602 0.204855 Mg\n0.665285 0.509398 0.204855 Mg\n0.334715 0.490602 0.704855 Mg\n0.581305 0.487027 0.386928 Mg\n0.418695 0.512973 0.886928 Mg\n0.918695 0.487027 0.886928 Mg\n0.081305 0.512973 0.386928 Mg\n0.589217 0.821144 0.463664 Mg\n0.410783 0.178856 0.963664 Mg\n0.910783 0.821144 0.963664 Mg\n0.089217 0.178856 0.463664 Mg\n0.708124 0.154608 0.422843 Mg\n0.291876 0.845392 0.922843 Mg\n0.791876 0.154608 0.922843 Mg\n0.208124 0.845392 0.422843 Mg\n0.000316 0.282251 0.756420 H\n0.999684 0.717749 0.256420 H\n0.499684 0.282251 0.256420 H\n0.500316 0.717749 0.756420 H\n0.678427 0.944893 0.685286 H\n0.321573 0.055107 0.185286 H\n0.821573 0.944893 0.185286 H\n0.178427 0.055107 0.685286 H\n0.073722 0.926389 0.568361 H\n0.926278 0.073611 0.068361 H\n0.426278 0.926389 0.068361 H\n0.573722 0.073611 0.568361 H\n0.619928 0.461680 0.684413 H\n0.380072 0.538320 0.184413 H\n0.880072 0.461680 0.184413 H\n0.119928 0.538320 0.684413 H\n0.946561 0.620586 0.561192 H\n0.053439 0.379414 0.061192 H\n0.553439 0.620586 0.061192 H\n0.446561 0.379414 0.561192 H\n0.018768 0.800486 0.792009 H\n0.981232 0.199514 0.292009 H\n0.481232 0.800486 0.292009 H\n0.518768 0.199514 0.792009 H\n0.772973 0.851874 0.545974 H\n0.227027 0.148126 0.045974 H\n0.727027 0.851874 0.045974 H\n0.272973 0.148126 0.545974 H\n0.753425 0.718733 0.335429 H\n0.246575 0.281267 0.835429 H\n0.746575 0.718733 0.835429 H\n0.253425 0.281267 0.335429 H\n0.704183 0.386806 0.528665 H\n0.295817 0.613194 0.028665 H\n0.795817 0.386806 0.028665 H\n0.204183 0.613194 0.528665 H\n0.428566 0.046571 0.405065 H\n0.571434 0.953429 0.905065 H\n0.071434 0.046571 0.905065 H\n0.928566 0.953429 0.405065 H\n0.364433 0.525823 0.419209 H\n0.635567 0.474177 0.919209 H\n0.135567 0.525823 0.919209 H\n0.864433 0.474177 0.419209 H\n0.772278 0.199195 0.302603 H\n0.227722 0.800805 0.802603 H\n0.727722 0.199195 0.802603 H\n0.272278 0.800805 0.302603 H\n0.972779 0.204113 0.723343 C\n0.027221 0.795887 0.223343 C\n0.527221 0.204113 0.223343 C\n0.472779 0.795887 0.723343 C\n0.744455 0.869355 0.686682 C\n0.255545 0.130645 0.186682 C\n0.755545 0.869355 0.186682 C\n0.244455 0.130645 0.686682 C\n0.013179 0.016530 0.565032 C\n0.986821 0.983470 0.065032 C\n0.486821 0.016530 0.065032 C\n0.513179 0.983470 0.565032 C\n0.650791 0.342111 0.667267 C\n0.349209 0.657889 0.167267 C\n0.849209 0.342111 0.167267 C\n0.150791 0.657889 0.667267 C\n0.912559 0.543509 0.592805 C\n0.087441 0.456491 0.092805 C\n0.587441 0.543509 0.092805 C\n0.412559 0.456491 0.592805 C\n0.977398 0.682041 0.782228 C\n0.022602 0.317959 0.282228 C\n0.522602 0.682041 0.282228 C\n0.477398 0.317959 0.782228 C\n0.747970 0.981341 0.532258 C\n0.252030 0.018659 0.032258 C\n0.752030 0.981341 0.032258 C\n0.247970 0.018659 0.532258 C\n0.722672 0.795129 0.368069 C\n0.277328 0.204871 0.868069 C\n0.777328 0.795129 0.868069 C\n0.222672 0.204871 0.368069 C\n0.667299 0.463744 0.498268 C\n0.332701 0.536256 0.998268 C\n0.832701 0.463744 0.998268 C\n0.167299 0.536256 0.498268 C\n0.493188 0.126208 0.404298 C\n0.506812 0.873792 0.904298 C\n0.006812 0.126208 0.904298 C\n0.993188 0.873792 0.404298 C\n0.398082 0.653180 0.427720 C\n0.601918 0.346820 0.927720 C\n0.101918 0.653180 0.927720 C\n0.898082 0.346820 0.427720 C\n0.726599 0.313588 0.310284 C\n0.273401 0.686412 0.810284 C\n0.773401 0.313588 0.810284 C\n0.226599 0.686412 0.310284 C\n0.000161 0.048895 0.718721 O\n0.999839 0.951105 0.218721 O\n0.499839 0.048895 0.218721 O\n0.500161 0.951105 0.718721 O\n0.914349 0.281107 0.692632 O\n0.085651 0.718893 0.192632 O\n0.585651 0.281107 0.192632 O\n0.414349 0.718893 0.692632 O\n0.818727 0.948439 0.670604 O\n0.181273 0.051561 0.170604 O\n0.681273 0.948439 0.170604 O\n0.318727 0.051561 0.670604 O\n0.741678 0.715300 0.703609 O\n0.258322 0.284700 0.203609 O\n0.758322 0.715300 0.203609 O\n0.241678 0.284700 0.703609 O\n0.955831 0.013622 0.604098 O\n0.044169 0.986378 0.104098 O\n0.544169 0.013622 0.104098 O\n0.455831 0.986378 0.604098 O\n0.004772 0.110687 0.525328 O\n0.995228 0.889313 0.025328 O\n0.495228 0.110687 0.025328 O\n0.504772 0.889313 0.525328 O\n0.740115 0.343662 0.660869 O\n0.259885 0.656338 0.160869 O\n0.759885 0.343662 0.160869 O\n0.240115 0.656338 0.660869 O\n0.598050 0.216117 0.655625 O\n0.401950 0.783883 0.155625 O\n0.901950 0.216117 0.155625 O\n0.098050 0.783883 0.655625 O\n0.902578 0.620893 0.637127 O\n0.097422 0.379107 0.137127 O\n0.597422 0.620893 0.137127 O\n0.402578 0.379107 0.637127 O\n0.887209 0.391212 0.582630 O\n0.112791 0.608788 0.082630 O\n0.612791 0.391212 0.082630 O\n0.387209 0.608788 0.582630 O\n0.941814 0.677663 0.735957 O\n0.058186 0.322337 0.235957 O\n0.558186 0.677663 0.235957 O\n0.441814 0.322337 0.735957 O\n0.969301 0.563617 0.815664 O\n0.030699 0.436383 0.315664 O\n0.530699 0.563617 0.315664 O\n0.469301 0.436383 0.815664 O\n0.762479 0.112833 0.560179 O\n0.237521 0.887167 0.060179 O\n0.737521 0.112833 0.060179 O\n0.262479 0.887167 0.560179 O\n0.704122 0.983366 0.488290 O\n0.295878 0.016634 0.988290 O\n0.795878 0.983366 0.988290 O\n0.204122 0.016634 0.488290 O\n0.661783 0.716008 0.396672 O\n0.338217 0.283992 0.896672 O\n0.838217 0.716008 0.896672 O\n0.161783 0.283992 0.396672 O\n0.749250 0.949970 0.374252 O\n0.250750 0.050030 0.874252 O\n0.750750 0.949970 0.874252 O\n0.249250 0.050030 0.374252 O\n0.650763 0.383814 0.454786 O\n0.349237 0.616186 0.954786 O\n0.849237 0.383814 0.954786 O\n0.150763 0.616186 0.454786 O\n0.644863 0.618739 0.507980 O\n0.355137 0.381261 0.007980 O\n0.855137 0.618739 0.007980 O\n0.144863 0.381261 0.507980 O\n0.568899 0.050070 0.419631 O\n0.431101 0.949930 0.919631 O\n0.931101 0.050070 0.919631 O\n0.068899 0.949930 0.419631 O\n0.488064 0.281777 0.388887 O\n0.511936 0.718223 0.888887 O\n0.011936 0.281777 0.888887 O\n0.988064 0.718223 0.388887 O\n0.488107 0.652284 0.430138 O\n0.511893 0.347716 0.930138 O\n0.011893 0.652284 0.930138 O\n0.988107 0.347716 0.430138 O\n0.347578 0.785804 0.433715 O\n0.652422 0.214196 0.933715 O\n0.152422 0.785804 0.933715 O\n0.847578 0.214196 0.433715 O\n0.688573 0.319565 0.355897 O\n0.311427 0.680435 0.855897 O\n0.811427 0.319565 0.855897 O\n0.188573 0.680435 0.355897 O\n0.716479 0.426395 0.275156 O\n0.283521 0.573605 0.775156 O\n0.783521 0.426395 0.775156 O\n0.216479 0.573605 0.275156 O\n",
"nsites": 216,
"nelements": 4,
"elements": [
"Mg",
"H",
"C",
"O"
],
"chemical_system": "C-H-Mg-O",
"density": 1.6416794177207203,
"density_atomic": 0.07781871107222606,
"volume": 2775.682056716712,
"volume_molar": 7.738679653034418,
"formula_full": "Mg24 H48 C48 O96",
"formula_reduced": "MgH2(CO2)2",
"formula_anonymous": "AB2C2D4",
"energy": -1479.54974857,
"energy_per_atom": -6.849767354490741,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1413.59774857,
"band_gap": 4.7464,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1051635,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.224000Z",
"spacegroup": 29
},
{
"id": "mp-705194",
"created_at": "2022-09-04T14:40:25.791195Z",
"structure_string": "Mn16 Sn8 C80 Br8 O80\n1.0\n12.605288 0.000000 0.000000\n0.000000 16.794212 0.000000\n0.000000 5.408401 16.542480\nMn Sn C Br O\n16 8 80 8 80\ndirect\n0.171748 0.605690 0.339526 Mn\n0.943418 0.918225 0.337223 Mn\n0.443418 0.081775 0.162777 Mn\n0.828252 0.394310 0.660474 Mn\n0.328252 0.605690 0.839526 Mn\n0.161609 0.812631 0.078039 Mn\n0.697877 0.705306 0.320439 Mn\n0.802123 0.705306 0.820439 Mn\n0.338391 0.812631 0.578039 Mn\n0.197877 0.294694 0.179561 Mn\n0.838391 0.187369 0.921961 Mn\n0.302123 0.294694 0.679561 Mn\n0.556582 0.918225 0.837223 Mn\n0.671748 0.394310 0.160474 Mn\n0.056582 0.081775 0.662777 Mn\n0.661609 0.187369 0.421961 Mn\n0.623380 0.800137 0.764957 Sn\n0.055091 0.714310 0.213041 Sn\n0.876620 0.800137 0.264957 Sn\n0.123380 0.199863 0.735043 Sn\n0.944909 0.285690 0.786959 Sn\n0.444909 0.714310 0.713041 Sn\n0.376620 0.199863 0.235043 Sn\n0.555091 0.285690 0.286959 Sn\n0.054534 0.606541 0.403905 C\n0.401763 0.909132 0.588989 C\n0.170392 0.291338 0.286224 C\n0.192052 0.088163 0.619689 C\n0.514947 0.997746 0.882279 C\n0.792805 0.290228 0.928545 C\n0.753913 0.465801 0.577687 C\n0.281650 0.613579 0.266092 C\n0.329608 0.291338 0.786224 C\n0.707195 0.290228 0.428545 C\n0.454567 0.802701 0.514717 C\n0.746087 0.465801 0.077687 C\n0.514677 0.829069 0.925844 C\n0.610853 0.479303 0.193949 C\n0.718350 0.386421 0.733908 C\n0.635802 0.810501 0.294983 C\n0.268864 0.812047 0.151077 C\n0.731136 0.187953 0.848923 C\n0.599274 0.999454 0.742129 C\n0.400726 0.000546 0.257871 C\n0.445466 0.606541 0.903905 C\n0.389147 0.520697 0.806051 C\n0.598237 0.090868 0.411011 C\n0.864198 0.810501 0.794983 C\n0.829608 0.708662 0.713776 C\n0.775782 0.300168 0.639248 C\n0.807948 0.911837 0.380311 C\n0.218350 0.613579 0.766092 C\n0.985323 0.829069 0.425844 C\n0.292805 0.709772 0.571455 C\n0.774416 0.606512 0.336131 C\n0.900726 0.999454 0.242129 C\n0.231136 0.812047 0.651077 C\n0.741637 0.126326 0.506572 C\n0.110853 0.520697 0.306051 C\n0.253913 0.534199 0.922313 C\n0.274416 0.393488 0.163869 C\n0.225584 0.393488 0.663869 C\n0.045433 0.802701 0.014717 C\n0.573537 0.085485 0.210904 C\n0.224218 0.699832 0.360752 C\n0.425061 0.349369 0.640253 C\n0.954567 0.197299 0.985283 C\n0.098237 0.909132 0.088989 C\n0.889147 0.479303 0.693949 C\n0.485053 0.002254 0.117721 C\n0.758363 0.126326 0.006572 C\n0.759392 0.708433 0.921744 C\n0.073537 0.914515 0.289096 C\n0.781650 0.386421 0.233908 C\n0.259392 0.291567 0.578256 C\n0.099274 0.000546 0.757871 C\n0.574939 0.650631 0.359747 C\n0.901763 0.090868 0.911011 C\n0.545433 0.197299 0.485283 C\n0.768864 0.187953 0.348923 C\n0.240608 0.291567 0.078256 C\n0.074939 0.349369 0.140253 C\n0.554534 0.393459 0.096095 C\n0.426463 0.914515 0.789096 C\n0.135802 0.189499 0.205017 C\n0.692052 0.911837 0.880311 C\n0.364198 0.189499 0.705017 C\n0.670392 0.708662 0.213776 C\n0.246087 0.534199 0.422313 C\n0.724218 0.300168 0.139248 C\n0.926463 0.085485 0.710904 C\n0.241637 0.873674 0.993428 C\n0.725584 0.606512 0.836131 C\n0.945466 0.393459 0.596095 C\n0.014677 0.170931 0.574156 C\n0.275782 0.699832 0.860752 C\n0.207195 0.709772 0.071455 C\n0.985053 0.997746 0.382279 C\n0.258363 0.873674 0.493428 C\n0.925061 0.650631 0.859747 C\n0.307948 0.088163 0.119689 C\n0.014947 0.002254 0.617721 C\n0.485323 0.170931 0.074156 C\n0.740608 0.708433 0.421744 C\n0.817732 0.882304 0.119062 Br\n0.938225 0.621358 0.152284 Br\n0.317732 0.117696 0.380938 Br\n0.438225 0.378642 0.347716 Br\n0.182268 0.117696 0.880938 Br\n0.561775 0.621358 0.652284 Br\n0.061775 0.378642 0.847716 Br\n0.682268 0.882304 0.619062 Br\n0.003912 0.617647 0.885616 O\n0.725396 0.909305 0.410051 O\n0.905902 0.875134 0.777174 O\n0.225396 0.090695 0.089949 O\n0.486178 0.775482 0.981767 O\n0.621005 0.053084 0.684433 O\n0.703634 0.087120 0.057856 O\n0.016754 0.393986 0.553828 O\n0.490246 0.049307 0.910083 O\n0.234512 0.646791 0.063919 O\n0.647340 0.382199 0.777069 O\n0.423667 0.466072 0.786794 O\n0.986178 0.224518 0.518233 O\n0.594098 0.875134 0.277174 O\n0.818115 0.543384 0.347165 O\n0.378995 0.946916 0.315567 O\n0.405902 0.124866 0.722826 O\n0.121005 0.946916 0.815567 O\n0.352660 0.617801 0.222931 O\n0.765488 0.353209 0.936081 O\n0.681885 0.543384 0.847165 O\n0.758778 0.243282 0.123323 O\n0.094098 0.124866 0.222826 O\n0.266782 0.290691 0.014862 O\n0.647698 0.710652 0.149028 O\n0.655713 0.085856 0.240662 O\n0.181885 0.456616 0.652835 O\n0.265488 0.646791 0.563919 O\n0.147340 0.617801 0.722931 O\n0.977596 0.797293 0.972093 O\n0.923667 0.533928 0.713206 O\n0.160953 0.810687 0.694572 O\n0.203634 0.912880 0.442144 O\n0.939013 0.028822 0.908645 O\n0.983246 0.606014 0.446172 O\n0.516754 0.606014 0.946172 O\n0.522404 0.797293 0.472093 O\n0.706228 0.510362 0.524806 O\n0.734512 0.353209 0.436081 O\n0.509754 0.950693 0.089917 O\n0.076333 0.466072 0.286794 O\n0.996088 0.382353 0.114384 O\n0.741222 0.243282 0.623323 O\n0.318115 0.456616 0.152835 O\n0.206228 0.489638 0.975194 O\n0.147698 0.289348 0.350972 O\n0.009754 0.049307 0.410083 O\n0.296366 0.912880 0.942144 O\n0.503912 0.382353 0.614384 O\n0.990246 0.950693 0.589917 O\n0.878995 0.053084 0.184433 O\n0.852660 0.382199 0.277069 O\n0.796366 0.087120 0.557856 O\n0.483246 0.393986 0.053828 O\n0.344287 0.914144 0.759338 O\n0.241222 0.756718 0.876677 O\n0.439013 0.971178 0.591355 O\n0.576333 0.533928 0.213206 O\n0.733218 0.709309 0.985138 O\n0.513822 0.224518 0.018233 O\n0.352302 0.289348 0.850972 O\n0.793772 0.510362 0.024806 O\n0.844287 0.085856 0.740662 O\n0.496088 0.617647 0.385616 O\n0.022404 0.202707 0.027907 O\n0.560987 0.028822 0.408645 O\n0.274604 0.090695 0.589949 O\n0.477596 0.202707 0.527907 O\n0.233218 0.290691 0.514862 O\n0.258778 0.756718 0.376677 O\n0.660953 0.189313 0.805428 O\n0.339047 0.810687 0.194572 O\n0.013822 0.775482 0.481767 O\n0.155713 0.914144 0.259338 O\n0.774604 0.909305 0.910051 O\n0.852302 0.710652 0.649028 O\n0.060987 0.971178 0.091355 O\n0.766782 0.709309 0.485138 O\n0.293772 0.489638 0.475194 O\n0.839047 0.189313 0.305428 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Mn",
"Sn",
"C",
"Br",
"O"
],
"chemical_system": "Br-C-Mn-O-Sn",
"density": 2.2327481895685652,
"density_atomic": 0.05482620764998812,
"volume": 3501.9748443250496,
"volume_molar": 10.98405492213778,
"formula_full": "Mn16 Sn8 C80 Br8 O80",
"formula_reduced": "Mn2SnC10BrO10",
"formula_anonymous": "ABC2D10E10",
"energy": -1477.3976225600002,
"energy_per_atom": -7.694779284166668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1391.47762256,
"band_gap": 2.9556,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0048388,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.299000Z",
"spacegroup": 14
},
{
"id": "mp-684018",
"created_at": "2022-09-04T14:39:44.373279Z",
"structure_string": "Sr8 B64 O104\n1.0\n16.850180 0.000000 0.000000\n0.000000 8.497588 0.000000\n0.000000 3.976355 13.483537\nSr B O\n8 64 104\ndirect\n0.501489 0.488853 0.279809 Sr\n0.998511 0.488853 0.779809 Sr\n0.742534 0.903911 0.958298 Sr\n0.498511 0.511147 0.720191 Sr\n0.001489 0.511147 0.220191 Sr\n0.757466 0.903911 0.458298 Sr\n0.257466 0.096089 0.041702 Sr\n0.242534 0.096089 0.541702 Sr\n0.900605 0.570203 0.525444 B\n0.345412 0.225117 0.315246 B\n0.214924 0.732637 0.269545 B\n0.465131 0.070978 0.386079 B\n0.845412 0.774883 0.184754 B\n0.913011 0.050263 0.554261 B\n0.316483 0.611829 0.384227 B\n0.524978 0.058311 0.844045 B\n0.850978 0.170023 0.259568 B\n0.285496 0.295985 0.751378 B\n0.149022 0.829977 0.740432 B\n0.587925 0.754448 0.144751 B\n0.329951 0.389851 0.137367 B\n0.875302 0.340345 0.465019 B\n0.965131 0.929022 0.113921 B\n0.891908 0.548492 0.971432 B\n0.153165 0.723281 0.024462 B\n0.714924 0.267363 0.230455 B\n0.446001 0.154485 0.602730 B\n0.350978 0.829977 0.240432 B\n0.586989 0.050263 0.054261 B\n0.475022 0.941689 0.155955 B\n0.670049 0.610149 0.862633 B\n0.683517 0.388171 0.615773 B\n0.214504 0.295985 0.251378 B\n0.890710 0.132210 0.848972 B\n0.624698 0.340345 0.965019 B\n0.412075 0.245552 0.855249 B\n0.599395 0.570203 0.025444 B\n0.785076 0.267363 0.730455 B\n0.946001 0.845515 0.897270 B\n0.912075 0.754448 0.644751 B\n0.154588 0.225117 0.815246 B\n0.534869 0.929022 0.613921 B\n0.390710 0.867790 0.651028 B\n0.087925 0.245552 0.355249 B\n0.816483 0.388171 0.115773 B\n0.829951 0.610149 0.362633 B\n0.285076 0.732637 0.769545 B\n0.034869 0.070978 0.886079 B\n0.608092 0.548492 0.471432 B\n0.609290 0.132210 0.348972 B\n0.400605 0.429797 0.974556 B\n0.346835 0.723281 0.524462 B\n0.024978 0.941689 0.655955 B\n0.714504 0.704015 0.248622 B\n0.975022 0.058311 0.344045 B\n0.170049 0.389851 0.637367 B\n0.553999 0.845515 0.397270 B\n0.785496 0.704015 0.748622 B\n0.053999 0.154485 0.102730 B\n0.109290 0.867790 0.151028 B\n0.375302 0.659655 0.034981 B\n0.649022 0.170023 0.759568 B\n0.846835 0.276719 0.975538 B\n0.099395 0.429797 0.474556 B\n0.413011 0.949737 0.945739 B\n0.391908 0.451508 0.528568 B\n0.654588 0.774883 0.684754 B\n0.086989 0.949737 0.445739 B\n0.183517 0.611829 0.884227 B\n0.108092 0.451508 0.028568 B\n0.124698 0.659655 0.534981 B\n0.653165 0.276719 0.475538 B\n0.439856 0.322366 0.577724 O\n0.603576 0.413700 0.433547 O\n0.103576 0.586300 0.066453 O\n0.884757 0.950214 0.859239 O\n0.584194 0.408112 0.028817 O\n0.356113 0.331657 0.051634 O\n0.479157 0.904433 0.411853 O\n0.514198 0.075350 0.093435 O\n0.851351 0.546893 0.055749 O\n0.621808 0.309917 0.694205 O\n0.524935 0.180712 0.355933 O\n0.697544 0.274691 0.555634 O\n0.302456 0.725309 0.444366 O\n0.735384 0.773293 0.667136 O\n0.622609 0.899354 0.075503 O\n0.602090 0.040367 0.814709 O\n0.235384 0.226707 0.832864 O\n0.939856 0.677634 0.922276 O\n0.877391 0.899354 0.575503 O\n0.241606 0.592943 0.336439 O\n0.627475 0.170244 0.985027 O\n0.510734 0.793087 0.184849 O\n0.014198 0.924650 0.406565 O\n0.741606 0.407057 0.163561 O\n0.863069 0.241701 0.756012 O\n0.377391 0.100646 0.924497 O\n0.872525 0.170244 0.485027 O\n0.121808 0.690083 0.805795 O\n0.378192 0.690083 0.305795 O\n0.897910 0.040367 0.314709 O\n0.856113 0.668343 0.448366 O\n0.253506 0.335367 0.657251 O\n0.842208 0.151279 0.932620 O\n0.662675 0.432212 0.883061 O\n0.351351 0.453107 0.444251 O\n0.372525 0.829756 0.014973 O\n0.115243 0.049786 0.140761 O\n0.758394 0.407057 0.663561 O\n0.415806 0.591888 0.971183 O\n0.111706 0.124304 0.892738 O\n0.396424 0.586300 0.566453 O\n0.162675 0.567788 0.616939 O\n0.363623 0.314561 0.766280 O\n0.753506 0.664633 0.842749 O\n0.431101 0.379368 0.898068 O\n0.896424 0.413700 0.933547 O\n0.024935 0.819288 0.144067 O\n0.230017 0.859057 0.723567 O\n0.989266 0.793087 0.684849 O\n0.979157 0.095567 0.088147 O\n0.384757 0.049786 0.640761 O\n0.975065 0.180712 0.855933 O\n0.337325 0.567788 0.116939 O\n0.119878 0.313488 0.728911 O\n0.388294 0.124304 0.392738 O\n0.010734 0.206913 0.315151 O\n0.127475 0.829756 0.514973 O\n0.611706 0.875696 0.607262 O\n0.363069 0.758299 0.743988 O\n0.888294 0.875696 0.107262 O\n0.730017 0.140943 0.776433 O\n0.657792 0.151279 0.432620 O\n0.342208 0.848721 0.567380 O\n0.084194 0.591888 0.471183 O\n0.269983 0.859057 0.223567 O\n0.148649 0.453107 0.944251 O\n0.878192 0.309917 0.194205 O\n0.643887 0.668343 0.948366 O\n0.837325 0.432212 0.383061 O\n0.122609 0.100646 0.424497 O\n0.636931 0.241701 0.256012 O\n0.985802 0.075350 0.593435 O\n0.636377 0.685439 0.233720 O\n0.136377 0.314561 0.266280 O\n0.264616 0.226707 0.332864 O\n0.489266 0.206913 0.815151 O\n0.380122 0.313488 0.228911 O\n0.060144 0.322366 0.077724 O\n0.915806 0.408112 0.528817 O\n0.615243 0.950214 0.359239 O\n0.397910 0.959633 0.185291 O\n0.020843 0.904433 0.911853 O\n0.619878 0.686512 0.771089 O\n0.485802 0.924650 0.906565 O\n0.475065 0.819288 0.644067 O\n0.746494 0.664633 0.342749 O\n0.568899 0.620632 0.101932 O\n0.764616 0.773293 0.167136 O\n0.258394 0.592943 0.836439 O\n0.802456 0.274691 0.055634 O\n0.520843 0.095567 0.588147 O\n0.769983 0.140943 0.276433 O\n0.880122 0.686512 0.271089 O\n0.102090 0.959633 0.685291 O\n0.197544 0.725309 0.944366 O\n0.560144 0.677634 0.422276 O\n0.246494 0.335367 0.157252 O\n0.931101 0.620632 0.601932 O\n0.863623 0.685439 0.733720 O\n0.068899 0.379368 0.398068 O\n0.157792 0.848721 0.067380 O\n0.143887 0.331657 0.551634 O\n0.136931 0.758299 0.243988 O\n0.648649 0.546893 0.555749 O\n",
"nsites": 176,
"nelements": 3,
"elements": [
"Sr",
"B",
"O"
],
"chemical_system": "B-O-Sr",
"density": 2.6291314659852327,
"density_atomic": 0.09116090359124517,
"volume": 1930.6522101751364,
"volume_molar": 6.6060564592498725,
"formula_full": "Sr8 B64 O104",
"formula_reduced": "SrB8O13",
"formula_anonymous": "AB8C13",
"energy": -1472.68989123,
"energy_per_atom": -8.367556200170455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1401.24189123,
"band_gap": 5.5745000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.282000Z",
"spacegroup": 14
},
{
"id": "mp-1199451",
"created_at": "2022-09-04T14:40:52.028037Z",
"structure_string": "B100 S150\n1.0\n16.269749 -0.000000 0.000000\n0.000000 16.269749 0.000000\n-8.134874 -8.134874 15.319036\nB S\n100 150\ndirect\n0.763247 0.381787 0.111325 B\n0.348077 0.229537 0.111325 B\n0.881787 0.848077 0.611325 B\n0.729537 0.263247 0.611325 B\n0.236753 0.618213 0.888675 B\n0.651923 0.770463 0.888675 B\n0.118213 0.151923 0.388675 B\n0.270463 0.736753 0.388675 B\n0.544985 0.298412 0.965031 B\n0.420046 0.166619 0.965031 B\n0.798412 0.920046 0.465031 B\n0.666619 0.044985 0.465031 B\n0.455015 0.701588 0.034969 B\n0.579954 0.833381 0.034969 B\n0.201588 0.079954 0.534969 B\n0.333381 0.955015 0.534969 B\n0.668884 0.446885 0.964610 B\n0.295726 0.017725 0.964610 B\n0.946885 0.795726 0.464610 B\n0.517725 0.168884 0.464610 B\n0.331116 0.553115 0.035390 B\n0.704274 0.982275 0.035390 B\n0.053115 0.204274 0.535390 B\n0.482275 0.831116 0.535390 B\n0.071272 0.642348 0.248227 B\n0.176955 0.105880 0.248227 B\n0.142348 0.676955 0.748227 B\n0.605880 0.571272 0.748227 B\n0.928728 0.357652 0.751773 B\n0.823045 0.894120 0.751773 B\n0.857652 0.323045 0.251773 B\n0.394120 0.428728 0.251773 B\n0.485855 0.095251 0.824027 B\n0.338172 0.228776 0.824027 B\n0.595251 0.838172 0.324027 B\n0.728776 0.985855 0.324027 B\n0.514145 0.904749 0.175973 B\n0.661828 0.771224 0.175973 B\n0.404749 0.161828 0.675973 B\n0.271224 0.014145 0.675973 B\n0.368627 0.673185 0.536972 B\n0.168345 0.363787 0.536972 B\n0.173185 0.668345 0.036972 B\n0.863787 0.868627 0.036972 B\n0.631373 0.326815 0.463028 B\n0.831655 0.636213 0.463028 B\n0.826815 0.331655 0.963028 B\n0.136213 0.131373 0.963028 B\n0.609863 0.234572 0.817003 B\n0.207140 0.082431 0.817003 B\n0.734572 0.707140 0.317003 B\n0.582431 0.109863 0.317003 B\n0.390137 0.765428 0.182997 B\n0.792860 0.917569 0.182997 B\n0.265428 0.292860 0.682997 B\n0.417569 0.890137 0.682997 B\n0.464456 0.368376 0.821932 B\n0.357476 0.953556 0.821932 B\n0.868376 0.857476 0.321932 B\n0.453556 0.964456 0.321932 B\n0.535544 0.631624 0.178068 B\n0.642524 0.046444 0.178068 B\n0.131624 0.142524 0.678068 B\n0.546444 0.035544 0.678068 B\n0.964230 0.481585 0.248922 B\n0.284693 0.267337 0.248922 B\n0.981585 0.784693 0.748922 B\n0.767337 0.464230 0.748922 B\n0.035770 0.518415 0.751078 B\n0.715307 0.732663 0.751078 B\n0.018415 0.215307 0.251078 B\n0.232663 0.535770 0.251078 B\n0.268554 0.518554 0.537108 B\n0.018554 0.768554 0.037108 B\n0.731446 0.481446 0.462892 B\n0.981446 0.231446 0.962892 B\n0.871330 0.544478 0.107399 B\n0.236069 0.062921 0.107399 B\n0.044478 0.736069 0.607399 B\n0.562921 0.371330 0.607399 B\n0.128670 0.455522 0.892601 B\n0.763931 0.937079 0.892601 B\n0.955522 0.263931 0.392601 B\n0.437079 0.628670 0.392601 B\n0.026106 0.435094 0.105850 B\n0.079744 0.170756 0.105850 B\n0.935094 0.579744 0.605850 B\n0.670756 0.526106 0.605850 B\n0.973894 0.564906 0.894150 B\n0.920256 0.829244 0.894150 B\n0.064906 0.420256 0.394150 B\n0.329244 0.473894 0.394150 B\n0.169361 0.579611 0.391885 B\n0.222525 0.312274 0.391885 B\n0.079611 0.722525 0.891885 B\n0.812274 0.669361 0.891885 B\n0.830639 0.420389 0.608115 B\n0.777475 0.687726 0.608115 B\n0.920389 0.277475 0.108115 B\n0.187726 0.330639 0.108115 B\n0.646733 0.409130 0.041296 S\n0.394563 0.132166 0.041296 S\n0.909130 0.894563 0.541296 S\n0.632166 0.146733 0.541296 S\n0.353267 0.590870 0.958704 S\n0.605437 0.867834 0.958704 S\n0.090870 0.105437 0.458704 S\n0.367834 0.853267 0.458704 S\n0.848089 0.504676 0.182314 S\n0.334225 0.177638 0.182314 S\n0.004676 0.834225 0.682314 S\n0.677638 0.348089 0.682314 S\n0.151911 0.495324 0.817686 S\n0.665775 0.822362 0.817686 S\n0.995324 0.165775 0.317686 S\n0.322362 0.651911 0.317686 S\n0.150493 0.539780 0.466742 S\n0.316249 0.426962 0.466742 S\n0.039780 0.816249 0.966742 S\n0.926962 0.650493 0.966742 S\n0.849507 0.460220 0.533258 S\n0.683751 0.573038 0.533258 S\n0.960220 0.183751 0.033258 S\n0.073038 0.349507 0.033258 S\n0.519291 0.269291 0.038582 S\n0.769291 0.019291 0.538582 S\n0.480709 0.730709 0.961418 S\n0.230709 0.980709 0.461418 S\n0.461963 0.791156 0.612123 S\n0.150160 0.320967 0.612123 S\n0.291156 0.650160 0.112123 S\n0.820967 0.961963 0.112123 S\n0.538037 0.208844 0.387877 S\n0.849840 0.679033 0.387877 S\n0.708844 0.349840 0.887877 S\n0.179033 0.038037 0.887877 S\n0.912808 0.454026 0.030329 S\n0.117522 0.076304 0.030329 S\n0.954026 0.617522 0.530329 S\n0.576304 0.412808 0.530329 S\n0.087192 0.545974 0.969671 S\n0.882478 0.923696 0.969671 S\n0.045974 0.382478 0.469671 S\n0.423696 0.587192 0.469671 S\n0.504033 0.270709 0.746602 S\n0.242568 0.975893 0.746602 S\n0.770709 0.742568 0.246602 S\n0.475893 0.004033 0.246602 S\n0.495967 0.729291 0.253398 S\n0.757432 0.024107 0.253398 S\n0.229291 0.257432 0.753398 S\n0.524107 0.995967 0.753398 S\n0.051925 0.600582 0.323570 S\n0.271645 0.222988 0.323570 S\n0.100582 0.771645 0.823570 S\n0.722988 0.551925 0.823570 S\n0.948075 0.399418 0.676430 S\n0.728355 0.777012 0.676430 S\n0.899418 0.228355 0.176430 S\n0.277012 0.448075 0.176430 S\n0.646845 0.139959 0.746745 S\n0.099900 0.106786 0.746745 S\n0.639959 0.599900 0.246745 S\n0.606786 0.146845 0.246745 S\n0.353155 0.860041 0.253255 S\n0.900100 0.893214 0.253255 S\n0.360041 0.400100 0.753255 S\n0.393214 0.853155 0.753255 S\n0.958281 0.659816 0.176949 S\n0.218668 0.017133 0.176949 S\n0.159816 0.718668 0.676949 S\n0.517133 0.458281 0.676949 S\n0.041719 0.340184 0.823051 S\n0.781332 0.982867 0.823051 S\n0.840184 0.281332 0.323051 S\n0.482867 0.541719 0.323051 S\n0.437955 0.336952 0.898360 S\n0.460405 0.061408 0.898360 S\n0.836952 0.960405 0.398360 S\n0.561408 0.937955 0.398360 S\n0.562045 0.663048 0.101640 S\n0.539595 0.938592 0.101640 S\n0.163048 0.039595 0.601640 S\n0.438592 0.062045 0.601640 S\n0.743255 0.340041 0.181438 S\n0.438183 0.341396 0.181438 S\n0.840041 0.938183 0.681438 S\n0.841396 0.243255 0.681438 S\n0.256745 0.659959 0.818562 S\n0.561817 0.658604 0.818562 S\n0.159959 0.061817 0.318562 S\n0.158604 0.756745 0.318562 S\n0.561752 0.475379 0.895356 S\n0.333604 0.919977 0.895356 S\n0.975379 0.833604 0.395356 S\n0.419977 0.061752 0.395356 S\n0.438248 0.524621 0.104644 S\n0.666396 0.080023 0.104644 S\n0.024621 0.166396 0.604644 S\n0.580023 0.938248 0.604644 S\n0.375000 0.125000 0.750000 S\n0.625000 0.875000 0.250000 S\n0.116897 0.552252 0.174496 S\n0.057598 0.122244 0.174496 S\n0.052252 0.557598 0.674496 S\n0.622244 0.616897 0.674496 S\n0.883103 0.447748 0.825504 S\n0.942402 0.877756 0.825504 S\n0.947748 0.442402 0.325504 S\n0.377756 0.383103 0.325504 S\n0.586949 0.201105 0.894806 S\n0.307857 0.193701 0.894806 S\n0.701105 0.807857 0.394806 S\n0.693701 0.086949 0.394806 S\n0.413051 0.798895 0.105194 S\n0.692143 0.806299 0.105194 S\n0.298895 0.192143 0.605194 S\n0.306299 0.913051 0.605194 S\n0.254358 0.698342 0.466847 S\n0.212489 0.268505 0.466847 S\n0.198342 0.712489 0.966847 S\n0.768505 0.754358 0.966847 S\n0.745642 0.301658 0.533153 S\n0.787511 0.731495 0.533153 S\n0.801658 0.287511 0.033153 S\n0.231495 0.245642 0.033153 S\n0.252761 0.478793 0.609848 S\n0.357087 0.631055 0.609848 S\n0.978793 0.857087 0.109848 S\n0.131055 0.752761 0.109848 S\n0.747239 0.521207 0.390152 S\n0.642913 0.368945 0.390152 S\n0.021207 0.142913 0.890152 S\n0.868945 0.247239 0.890152 S\n0.758305 0.561006 0.033924 S\n0.275619 0.972919 0.033924 S\n0.061006 0.775619 0.533924 S\n0.472919 0.258305 0.533924 S\n0.241695 0.438994 0.966076 S\n0.724381 0.027081 0.966076 S\n0.938994 0.224381 0.466076 S\n0.527081 0.741695 0.466076 S\n0.010691 0.392493 0.179606 S\n0.168914 0.287113 0.179606 S\n0.892493 0.668914 0.679606 S\n0.787113 0.510691 0.679606 S\n0.989309 0.607507 0.820394 S\n0.831086 0.712887 0.820394 S\n0.107507 0.331086 0.320394 S\n0.212887 0.489309 0.320394 S\n",
"nsites": 250,
"nelements": 2,
"elements": [
"B",
"S"
],
"chemical_system": "B-S",
"density": 2.412314454578311,
"density_atomic": 0.06165195688174686,
"volume": 4055.021326890224,
"volume_molar": 9.767963686133962,
"formula_full": "B100 S150",
"formula_reduced": "B2S3",
"formula_anonymous": "A2B3",
"energy": -1472.24775689,
"energy_per_atom": -5.8889910275599995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1396.79775689,
"band_gap": 2.5061,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.392000Z",
"spacegroup": 88
},
{
"id": "mp-24696",
"created_at": "2022-09-04T14:45:11.220864Z",
"structure_string": "Mg6 Sb12 H144 O108\n1.0\n16.237883 -0.000001 0.000000\n-8.118940 14.062419 0.000000\n0.000000 0.000000 9.933413\nH O Mg Sb\n144 108 6 12\ndirect\n0.998006 0.098867 0.804018 H\n0.901133 0.899139 0.804018 H\n0.100861 0.001994 0.804018 H\n0.091972 0.094510 0.204106 H\n0.905490 0.997462 0.204106 H\n0.002538 0.908028 0.204106 H\n0.570980 0.241343 0.712934 H\n0.758657 0.329637 0.712934 H\n0.670363 0.429020 0.712934 H\n0.657685 0.227876 0.112146 H\n0.772124 0.429809 0.112146 H\n0.570191 0.342315 0.112146 H\n0.336306 0.574070 0.212755 H\n0.425930 0.762236 0.212755 H\n0.237764 0.663694 0.212755 H\n0.327910 0.765207 0.814472 H\n0.234793 0.562702 0.814472 H\n0.437298 0.672090 0.814472 H\n0.348245 0.174226 0.858954 H\n0.825774 0.174020 0.858954 H\n0.825980 0.651755 0.858954 H\n0.342915 0.106925 0.742551 H\n0.893075 0.235990 0.742551 H\n0.764010 0.657085 0.742551 H\n0.477352 0.187660 0.075495 H\n0.812340 0.289692 0.075495 H\n0.710308 0.522648 0.075495 H\n0.441767 0.102598 0.185781 H\n0.897402 0.339169 0.185781 H\n0.660831 0.558233 0.185781 H\n0.437358 0.004922 0.752528 H\n0.995078 0.432436 0.752528 H\n0.567564 0.562642 0.752528 H\n0.503809 0.104187 0.827466 H\n0.895813 0.399623 0.827466 H\n0.600377 0.496191 0.827466 H\n0.333734 0.893607 0.159890 H\n0.106393 0.440127 0.159890 H\n0.559873 0.666266 0.159890 H\n0.357234 0.863625 0.017740 H\n0.136375 0.493609 0.017740 H\n0.506391 0.642766 0.017740 H\n0.231851 0.905699 0.752723 H\n0.094301 0.326152 0.752723 H\n0.673848 0.768149 0.752723 H\n0.196469 0.849912 0.892028 H\n0.150088 0.346557 0.892028 H\n0.653443 0.803531 0.892028 H\n0.175955 0.988891 0.031233 H\n0.011109 0.187063 0.031233 H\n0.812937 0.824045 0.031233 H\n0.233032 0.008847 0.170664 H\n0.991152 0.224185 0.170664 H\n0.775815 0.766968 0.170664 H\n0.508025 0.994191 0.059305 H\n0.005809 0.513834 0.059305 H\n0.486166 0.491975 0.059305 H\n0.565566 0.989867 0.182213 H\n0.010133 0.575698 0.182213 H\n0.424302 0.434434 0.182213 H\n0.664171 0.105254 0.765401 H\n0.894746 0.558917 0.765401 H\n0.441083 0.335829 0.765401 H\n0.683038 0.157114 0.910109 H\n0.842886 0.525924 0.910109 H\n0.474076 0.316962 0.910109 H\n0.828805 0.057075 0.092723 H\n0.942925 0.771729 0.092723 H\n0.228271 0.171195 0.092723 H\n0.763722 0.088706 0.174812 H\n0.911294 0.675016 0.174812 H\n0.324984 0.236278 0.174812 H\n0.769749 0.003309 0.743948 H\n0.996691 0.766440 0.743948 H\n0.233560 0.230251 0.743948 H\n0.805393 0.956021 0.854833 H\n0.043979 0.849373 0.854833 H\n0.150627 0.194607 0.854833 H\n0.561022 0.823402 0.090927 H\n0.176598 0.737620 0.090927 H\n0.262380 0.438978 0.090927 H\n0.663519 0.882852 0.158759 H\n0.117148 0.780667 0.158759 H\n0.219333 0.336481 0.158759 H\n0.484042 0.859573 0.853406 H\n0.140427 0.624469 0.853406 H\n0.375531 0.515958 0.853406 H\n0.567509 0.894488 0.740617 H\n0.105512 0.673022 0.740617 H\n0.326978 0.432491 0.740617 H\n0.023316 0.143470 0.365463 H\n0.856530 0.879845 0.365463 H\n0.120154 0.976684 0.365463 H\n0.164474 0.103759 0.590241 H\n0.896241 0.060715 0.590241 H\n0.939285 0.835526 0.590241 H\n0.523507 0.311318 0.554145 H\n0.688682 0.212189 0.554145 H\n0.787811 0.476493 0.554145 H\n0.559543 0.168214 0.332834 H\n0.831786 0.391329 0.332834 H\n0.608671 0.440457 0.332834 H\n0.275718 0.501687 0.596552 H\n0.498313 0.774030 0.596552 H\n0.225970 0.724282 0.596552 H\n0.352173 0.807887 0.373440 H\n0.192113 0.544286 0.373440 H\n0.455714 0.647827 0.373440 H\n0.294079 0.109436 0.347154 H\n0.890564 0.184644 0.347154 H\n0.815356 0.705921 0.347154 H\n0.439873 0.162140 0.551530 H\n0.837860 0.277733 0.551530 H\n0.722267 0.560127 0.551530 H\n0.479086 0.020839 0.353635 H\n0.979161 0.458247 0.353635 H\n0.541753 0.520914 0.353635 H\n0.366615 0.883110 0.597406 H\n0.116890 0.483506 0.597406 H\n0.516494 0.633385 0.597406 H\n0.213439 0.839717 0.353139 H\n0.160283 0.373722 0.353139 H\n0.626278 0.786561 0.353139 H\n0.177280 0.961889 0.587035 H\n0.038111 0.215391 0.587035 H\n0.784609 0.822720 0.587035 H\n0.555538 0.041761 0.580356 H\n0.958239 0.513776 0.580356 H\n0.486224 0.444462 0.580356 H\n0.702156 0.151670 0.329083 H\n0.848330 0.550486 0.329083 H\n0.449514 0.297844 0.329083 H\n0.818296 0.127303 0.569968 H\n0.872697 0.690993 0.569968 H\n0.309007 0.181704 0.569968 H\n0.771728 0.942663 0.361534 H\n0.057337 0.829065 0.361534 H\n0.170935 0.228272 0.361534 H\n0.647843 0.859755 0.582261 H\n0.140245 0.788088 0.582261 H\n0.211912 0.352157 0.582261 H\n0.499689 0.891484 0.373948 H\n0.108516 0.608205 0.373948 H\n0.391795 0.500311 0.373948 H\n0.034347 0.115903 0.889223 O\n0.884097 0.918444 0.889223 O\n0.081556 0.965653 0.889223 O\n0.113709 0.084213 0.115353 O\n0.915787 0.029495 0.115353 O\n0.970505 0.886291 0.115353 O\n0.581913 0.219936 0.801640 O\n0.780064 0.361978 0.801640 O\n0.638022 0.418087 0.801640 O\n0.695456 0.247594 0.028198 O\n0.752406 0.447862 0.028198 O\n0.552138 0.304544 0.028198 O\n0.302918 0.552886 0.124837 O\n0.447114 0.750031 0.124837 O\n0.249969 0.697082 0.124837 O\n0.365391 0.782330 0.898650 O\n0.217670 0.583061 0.898650 O\n0.416939 0.634609 0.898650 O\n0.321712 0.106344 0.836522 O\n0.893656 0.215369 0.836522 O\n0.784631 0.678288 0.836522 O\n0.432298 0.119267 0.093713 O\n0.880733 0.313031 0.093713 O\n0.686969 0.567702 0.093713 O\n0.455377 0.035759 0.842071 O\n0.964241 0.419618 0.842071 O\n0.580382 0.544623 0.842071 O\n0.368213 0.918609 0.074547 O\n0.081391 0.449604 0.074547 O\n0.550396 0.631787 0.074547 O\n0.252591 0.897621 0.843326 O\n0.102379 0.354970 0.843326 O\n0.645030 0.747409 0.843326 O\n0.225679 0.982736 0.078760 O\n0.017264 0.242943 0.078760 O\n0.757057 0.774321 0.078760 O\n0.573069 0.013309 0.088152 O\n0.986691 0.559760 0.088152 O\n0.440240 0.426931 0.088152 O\n0.694417 0.112785 0.854385 O\n0.887215 0.581633 0.854385 O\n0.418367 0.305583 0.854385 O\n0.775467 0.070757 0.084568 O\n0.929243 0.704710 0.084568 O\n0.295290 0.224533 0.084568 O\n0.753586 0.969917 0.831376 O\n0.030083 0.783668 0.831376 O\n0.216332 0.246414 0.831376 O\n0.630346 0.867011 0.071419 O\n0.132989 0.763335 0.071419 O\n0.236665 0.369654 0.071419 O\n0.552347 0.903644 0.834148 O\n0.096356 0.648703 0.834148 O\n0.351297 0.447653 0.834148 O\n0.065578 0.115857 0.371899 O\n0.884143 0.949721 0.371899 O\n0.050279 0.934422 0.371899 O\n0.114424 0.037045 0.610394 O\n0.962955 0.077379 0.610394 O\n0.922621 0.885576 0.610394 O\n0.550593 0.268576 0.546132 O\n0.731424 0.282018 0.546132 O\n0.717982 0.449407 0.546132 O\n0.625343 0.217844 0.308426 O\n0.782156 0.407499 0.308426 O\n0.592501 0.374657 0.308426 O\n0.259339 0.551374 0.619738 O\n0.448626 0.707966 0.619738 O\n0.292034 0.740661 0.619738 O\n0.396341 0.782403 0.380817 O\n0.217597 0.613938 0.380817 O\n0.386062 0.603659 0.380817 O\n0.258579 0.039372 0.344465 O\n0.960628 0.219207 0.344465 O\n0.780793 0.741421 0.344465 O\n0.372588 0.113833 0.572970 O\n0.886167 0.258755 0.572970 O\n0.741245 0.627412 0.572970 O\n0.447364 0.059850 0.350758 O\n0.940150 0.387515 0.350758 O\n0.612485 0.552636 0.350758 O\n0.400353 0.953256 0.588703 O\n0.046744 0.447098 0.588703 O\n0.552902 0.599647 0.588703 O\n0.283981 0.876124 0.352007 O\n0.123876 0.407856 0.352007 O\n0.592144 0.716019 0.352007 O\n0.212362 0.926305 0.584508 O\n0.073695 0.286057 0.584508 O\n0.713943 0.787638 0.584508 O\n0.625541 0.075783 0.582052 O\n0.924217 0.549758 0.582052 O\n0.450242 0.374459 0.582052 O\n0.736727 0.116029 0.336834 O\n0.883971 0.620698 0.336834 O\n0.379302 0.263273 0.336834 O\n0.787241 0.056611 0.572996 O\n0.943389 0.730630 0.572996 O\n0.269370 0.212759 0.572996 O\n0.704902 0.926272 0.342670 O\n0.073728 0.778630 0.342670 O\n0.221370 0.295098 0.342670 O\n0.605397 0.887375 0.581671 O\n0.112625 0.718021 0.581671 O\n0.281979 0.394603 0.581671 O\n0.548239 0.959013 0.353069 O\n0.040987 0.589225 0.353069 O\n0.410775 0.451761 0.353069 O\n0.342353 0.015440 0.962202 Mg\n0.984560 0.326912 0.962202 Mg\n0.673088 0.657647 0.962202 Mg\n0.661546 0.988224 0.961635 Mg\n0.011776 0.673322 0.961635 Mg\n0.326678 0.338454 0.961635 Mg\n0.000000 0.000000 0.002331 Sb\n0.666667 0.333333 0.913930 Sb\n0.333333 0.666667 0.011816 Sb\n0.000000 0.000000 0.494573 Sb\n0.666667 0.333333 0.423594 Sb\n0.333333 0.666667 0.504265 Sb\n0.328707 0.993884 0.465318 Sb\n0.006116 0.334823 0.465318 Sb\n0.665177 0.671293 0.465318 Sb\n0.668005 0.003288 0.460002 Sb\n0.996712 0.664717 0.460002 Sb\n0.335283 0.331995 0.460002 Sb\n",
"nsites": 270,
"nelements": 4,
"elements": [
"H",
"O",
"Mg",
"Sb"
],
"chemical_system": "H-Mg-O-Sb",
"density": 2.5476747738021355,
"density_atomic": 0.11903532044681565,
"volume": 2268.2343273115694,
"volume_molar": 5.059120887308956,
"formula_full": "Mg6 Sb12 H144 O108",
"formula_reduced": "MgSb2(H4O3)6",
"formula_anonymous": "AB2C18D24",
"energy": -1471.0680463699998,
"energy_per_atom": -5.44840017174074,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1396.87204637,
"band_gap": 3.2815,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.959000Z",
"spacegroup": 143
},
{
"id": "mp-720469",
"created_at": "2022-09-04T14:45:40.215331Z",
"structure_string": "H24 Os20 Pt8 C68 O68\n1.0\n16.410711 0.000000 0.000000\n0.000000 9.701483 0.000000\n0.000000 0.402680 19.553079\nH Os Pt C O\n24 20 8 68 68\ndirect\n0.595028 0.559000 0.086797 H\n0.904972 0.059000 0.586797 H\n0.404972 0.441000 0.913203 H\n0.095028 0.941000 0.413203 H\n0.452681 0.482789 0.130580 H\n0.047319 0.982789 0.630580 H\n0.547319 0.517211 0.869420 H\n0.952681 0.017211 0.369420 H\n0.562851 0.299364 0.080612 H\n0.937149 0.799364 0.580612 H\n0.437149 0.700636 0.919388 H\n0.062851 0.200636 0.419388 H\n0.631332 0.230836 0.261281 H\n0.868668 0.730836 0.761281 H\n0.368668 0.769164 0.738719 H\n0.131332 0.269164 0.238719 H\n0.654804 0.522318 0.276257 H\n0.845196 0.022318 0.776257 H\n0.345196 0.477682 0.723743 H\n0.154804 0.977682 0.223743 H\n0.714240 0.312951 0.340197 H\n0.785760 0.812951 0.840197 H\n0.285760 0.687049 0.659803 H\n0.214240 0.187049 0.159803 H\n0.647996 0.399587 0.111434 Os\n0.852004 0.899587 0.611434 Os\n0.352004 0.600413 0.888566 Os\n0.147996 0.100413 0.388566 Os\n0.531025 0.599049 0.158998 Os\n0.968975 0.099049 0.658998 Os\n0.468975 0.400951 0.841002 Os\n0.031025 0.900951 0.341002 Os\n0.485505 0.304301 0.147294 Os\n0.014495 0.804301 0.647294 Os\n0.514495 0.695699 0.852706 Os\n0.985505 0.195699 0.352706 Os\n0.631848 0.190504 0.351832 Os\n0.868152 0.690504 0.851832 Os\n0.368152 0.809496 0.648168 Os\n0.131848 0.309496 0.148168 Os\n0.682506 0.483417 0.365944 Os\n0.817494 0.983417 0.865944 Os\n0.317494 0.516583 0.634056 Os\n0.182506 0.016583 0.134056 Os\n0.592275 0.395608 0.244381 Pt\n0.907725 0.895608 0.744381 Pt\n0.407725 0.604392 0.755619 Pt\n0.092275 0.104392 0.255619 Pt\n0.527198 0.394540 0.390374 Pt\n0.972802 0.894540 0.890374 Pt\n0.472802 0.605460 0.609626 Pt\n0.027198 0.105460 0.109626 Pt\n0.436324 0.279242 0.413393 C\n0.063676 0.779242 0.913393 C\n0.563676 0.720758 0.586607 C\n0.936324 0.220758 0.086607 C\n0.487576 0.573465 0.412463 C\n0.012424 0.073465 0.912463 C\n0.512424 0.426535 0.587537 C\n0.987576 0.926535 0.087537 C\n0.683916 0.402196 0.018955 C\n0.816084 0.902196 0.518955 C\n0.316084 0.597804 0.981045 C\n0.183916 0.097804 0.481045 C\n0.698690 0.225370 0.130258 C\n0.801310 0.725370 0.630258 C\n0.301310 0.774630 0.869742 C\n0.198690 0.274630 0.369742 C\n0.741919 0.499565 0.140823 C\n0.758081 0.999565 0.640823 C\n0.258081 0.500435 0.859177 C\n0.241919 0.000435 0.359177 C\n0.483573 0.727012 0.094741 C\n0.016427 0.227012 0.594741 C\n0.516427 0.272988 0.905259 C\n0.983573 0.772988 0.405259 C\n0.456863 0.641891 0.231021 C\n0.043137 0.141891 0.731021 C\n0.543137 0.358109 0.768979 C\n0.956863 0.858109 0.268979 C\n0.611960 0.724535 0.189833 C\n0.888040 0.224535 0.689833 C\n0.388040 0.275465 0.810167 C\n0.111960 0.775465 0.310167 C\n0.517438 0.116756 0.160302 C\n0.982562 0.616756 0.660302 C\n0.482562 0.883244 0.839698 C\n0.017438 0.383244 0.339698 C\n0.408860 0.289719 0.220424 C\n0.091140 0.789719 0.720424 C\n0.591140 0.710281 0.779576 C\n0.908860 0.210281 0.279576 C\n0.408689 0.271059 0.075743 C\n0.091311 0.771059 0.575743 C\n0.591311 0.728941 0.924257 C\n0.908689 0.228941 0.424257 C\n0.641785 0.139085 0.446812 C\n0.858215 0.639085 0.946812 C\n0.358215 0.860915 0.553188 C\n0.141785 0.360915 0.053188 C\n0.714027 0.063161 0.322887 C\n0.785973 0.563161 0.822887 C\n0.285973 0.936839 0.677113 C\n0.214027 0.436839 0.177113 C\n0.544089 0.065658 0.338409 C\n0.955911 0.565658 0.838409 C\n0.455911 0.934342 0.661591 C\n0.044089 0.434342 0.161591 C\n0.651602 0.671265 0.372635 C\n0.848398 0.171265 0.872635 C\n0.348398 0.328735 0.627365 C\n0.151602 0.828735 0.127365 C\n0.702114 0.463961 0.462442 C\n0.797886 0.963961 0.962442 C\n0.297886 0.536039 0.537558 C\n0.202114 0.036039 0.037558 C\n0.792265 0.525784 0.339294 C\n0.707735 0.025784 0.839294 C\n0.207735 0.474216 0.660706 C\n0.292265 0.974216 0.160706 C\n0.382275 0.216189 0.435750 O\n0.117725 0.716189 0.935750 O\n0.617725 0.783811 0.564250 O\n0.882275 0.283811 0.064250 O\n0.463373 0.681197 0.426642 O\n0.036627 0.181197 0.926642 O\n0.536627 0.318803 0.573358 O\n0.963373 0.818803 0.073358 O\n0.706749 0.402234 0.962593 O\n0.793251 0.902234 0.462593 O\n0.293251 0.597766 0.037407 O\n0.206749 0.097766 0.537407 O\n0.725802 0.118178 0.143650 O\n0.774198 0.618178 0.643650 O\n0.274198 0.881822 0.856350 O\n0.225802 0.381822 0.356350 O\n0.798288 0.556980 0.161422 O\n0.701712 0.056980 0.661422 O\n0.201712 0.443020 0.838578 O\n0.298288 0.943020 0.338578 O\n0.456577 0.806834 0.055689 O\n0.043423 0.306834 0.555689 O\n0.543423 0.193166 0.944311 O\n0.956577 0.693166 0.444311 O\n0.410254 0.663898 0.273844 O\n0.089746 0.163898 0.773844 O\n0.589746 0.336102 0.726156 O\n0.910254 0.836102 0.226156 O\n0.662498 0.797871 0.208669 O\n0.837502 0.297871 0.708669 O\n0.337502 0.202129 0.791331 O\n0.162498 0.702129 0.291331 O\n0.541081 0.004748 0.166538 O\n0.958919 0.504748 0.666538 O\n0.458919 0.995252 0.833462 O\n0.041081 0.495252 0.333462 O\n0.364417 0.273723 0.266023 O\n0.135583 0.773723 0.766023 O\n0.635583 0.726277 0.733977 O\n0.864417 0.226277 0.233977 O\n0.361774 0.250113 0.032585 O\n0.138226 0.750113 0.532585 O\n0.638226 0.749887 0.967415 O\n0.861774 0.249887 0.467415 O\n0.648579 0.101205 0.503350 O\n0.851421 0.601205 0.003350 O\n0.351421 0.898795 0.496650 O\n0.148579 0.398795 0.996650 O\n0.764492 0.987440 0.305757 O\n0.735508 0.487440 0.805757 O\n0.235508 0.012560 0.694243 O\n0.264492 0.512560 0.194243 O\n0.489791 0.992245 0.328025 O\n0.010209 0.492245 0.828025 O\n0.510209 0.007755 0.671975 O\n0.989791 0.507755 0.171975 O\n0.630964 0.785874 0.374153 O\n0.869036 0.285874 0.874153 O\n0.369036 0.214126 0.625847 O\n0.130964 0.714126 0.125847 O\n0.712253 0.460220 0.521268 O\n0.787747 0.960220 0.021268 O\n0.287747 0.539780 0.478732 O\n0.212253 0.039780 0.978732 O\n0.858182 0.554497 0.322390 O\n0.641818 0.054497 0.822390 O\n0.141818 0.445503 0.677610 O\n0.358182 0.945503 0.177610 O\n",
"nsites": 188,
"nelements": 5,
"elements": [
"H",
"Os",
"Pt",
"C",
"O"
],
"chemical_system": "C-H-O-Os-Pt",
"density": 3.8908372948866976,
"density_atomic": 0.06039168816755043,
"volume": 3113.011172637096,
"volume_molar": 9.971803972911305,
"formula_full": "H24 Os20 Pt8 C68 O68",
"formula_reduced": "H6Os5Pt2(CO)17",
"formula_anonymous": "A2B5C6D17E17",
"energy": -1468.99826412,
"energy_per_atom": -7.813820553829787,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1422.28226412,
"band_gap": 1.7221000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002486,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:16.440000Z",
"spacegroup": 14
},
{
"id": "mp-1198217",
"created_at": "2022-09-04T14:46:15.232919Z",
"structure_string": "Zn12 H96 C16 Se20 N48 O60\n1.0\n9.089437 -0.000000 0.000000\n-0.000000 15.521566 0.000000\n0.000000 0.000000 20.955145\nZn H C Se N O\n12 96 16 20 48 60\ndirect\n0.534793 0.261230 0.900925 Zn\n0.465207 0.738770 0.400925 Zn\n0.534793 0.238770 0.099075 Zn\n0.465207 0.761230 0.599075 Zn\n0.465207 0.738770 0.099075 Zn\n0.534793 0.261230 0.599075 Zn\n0.465207 0.761230 0.900925 Zn\n0.534793 0.238770 0.400925 Zn\n0.918734 0.250000 0.000000 Zn\n0.081266 0.750000 0.500000 Zn\n0.081266 0.750000 0.000000 Zn\n0.918734 0.250000 0.500000 Zn\n0.976237 0.441778 0.645746 H\n0.023763 0.558222 0.145746 H\n0.976237 0.058222 0.354254 H\n0.023763 0.941778 0.854254 H\n0.023763 0.558222 0.354254 H\n0.976237 0.441778 0.854254 H\n0.023763 0.941778 0.645746 H\n0.976237 0.058222 0.145746 H\n0.811915 0.420485 0.689938 H\n0.188085 0.579515 0.189938 H\n0.811915 0.079515 0.310062 H\n0.188085 0.920485 0.810062 H\n0.188085 0.579515 0.310062 H\n0.811915 0.420485 0.810062 H\n0.188085 0.920485 0.689938 H\n0.811915 0.079515 0.189938 H\n0.986200 0.570056 0.584503 H\n0.013800 0.429944 0.084503 H\n0.986200 0.929944 0.415497 H\n0.013800 0.070056 0.915497 H\n0.013800 0.429944 0.415497 H\n0.986200 0.570056 0.915497 H\n0.013800 0.070056 0.584503 H\n0.986200 0.929944 0.084503 H\n0.835330 0.636030 0.581975 H\n0.164670 0.363970 0.081975 H\n0.835330 0.863970 0.418025 H\n0.164670 0.136030 0.918025 H\n0.164670 0.363970 0.418025 H\n0.835330 0.636030 0.918025 H\n0.164670 0.136030 0.581975 H\n0.835330 0.863970 0.081975 H\n0.614587 0.505269 0.681569 H\n0.385413 0.494731 0.181569 H\n0.614587 0.994731 0.318431 H\n0.385413 0.005269 0.818431 H\n0.385413 0.494731 0.318431 H\n0.614587 0.505269 0.818431 H\n0.385413 0.005269 0.681569 H\n0.614587 0.994731 0.181569 H\n0.607920 0.588492 0.625694 H\n0.392080 0.411508 0.125694 H\n0.607920 0.911508 0.374306 H\n0.392080 0.088492 0.874306 H\n0.392080 0.411508 0.374306 H\n0.607920 0.588492 0.874306 H\n0.392080 0.088492 0.625694 H\n0.607920 0.911508 0.125694 H\n0.214496 0.238595 0.791886 H\n0.785504 0.761405 0.291886 H\n0.214496 0.261405 0.208114 H\n0.785504 0.738595 0.708114 H\n0.785504 0.761405 0.208114 H\n0.214496 0.238595 0.708114 H\n0.785504 0.738595 0.791886 H\n0.214496 0.261405 0.291886 H\n0.824433 0.243653 0.806163 H\n0.175567 0.756347 0.306163 H\n0.824433 0.256347 0.193837 H\n0.175567 0.743653 0.693837 H\n0.175567 0.756347 0.193837 H\n0.824433 0.243653 0.693837 H\n0.175567 0.743653 0.806163 H\n0.824433 0.256347 0.306163 H\n0.991191 0.246665 0.848361 H\n0.008809 0.753335 0.348361 H\n0.991191 0.253335 0.151639 H\n0.008809 0.746665 0.651639 H\n0.008809 0.753335 0.151639 H\n0.991191 0.246665 0.651639 H\n0.008809 0.746665 0.848361 H\n0.991191 0.253335 0.348361 H\n0.202332 0.412580 0.793066 H\n0.797668 0.587420 0.293066 H\n0.202332 0.087420 0.206934 H\n0.797668 0.912580 0.706934 H\n0.797668 0.587420 0.206934 H\n0.202332 0.412580 0.706934 H\n0.797668 0.912580 0.793066 H\n0.202332 0.087420 0.293066 H\n0.279706 0.526843 0.654127 H\n0.720294 0.473157 0.154127 H\n0.279706 0.973157 0.345873 H\n0.720294 0.026843 0.845873 H\n0.720294 0.473157 0.345873 H\n0.279706 0.526843 0.845873 H\n0.720294 0.026843 0.654127 H\n0.279706 0.973157 0.154127 H\n0.345471 0.620749 0.692687 H\n0.654529 0.379251 0.192687 H\n0.345471 0.879251 0.307313 H\n0.654529 0.120749 0.807313 H\n0.654529 0.379251 0.307313 H\n0.345471 0.620749 0.807313 H\n0.654529 0.120749 0.692687 H\n0.345471 0.879251 0.192687 H\n0.806973 0.527955 0.635984 C\n0.193027 0.472045 0.135984 C\n0.806973 0.972045 0.364016 C\n0.193027 0.027955 0.864016 C\n0.193027 0.472045 0.364016 C\n0.806973 0.527955 0.864016 C\n0.193027 0.027955 0.635984 C\n0.806973 0.972045 0.135984 C\n0.009931 0.237897 0.750000 C\n0.990069 0.762103 0.250000 C\n0.009931 0.262103 0.250000 C\n0.990069 0.737897 0.750000 C\n0.287598 0.518247 0.750000 C\n0.712402 0.481753 0.250000 C\n0.287598 0.981753 0.250000 C\n0.712402 0.018247 0.750000 C\n0.211662 0.343426 0.930360 Se\n0.788338 0.656574 0.430360 Se\n0.211662 0.156574 0.069640 Se\n0.788338 0.843426 0.569640 Se\n0.788338 0.656574 0.069640 Se\n0.211662 0.343426 0.569640 Se\n0.788338 0.843426 0.930360 Se\n0.211662 0.156574 0.430360 Se\n0.668806 0.101593 0.987180 Se\n0.331194 0.898407 0.487180 Se\n0.668806 0.398407 0.012820 Se\n0.331194 0.601593 0.512820 Se\n0.331194 0.898407 0.012820 Se\n0.668806 0.101593 0.512820 Se\n0.331194 0.601593 0.987180 Se\n0.668806 0.398407 0.487180 Se\n0.541361 0.303709 0.750000 Se\n0.458639 0.696291 0.250000 Se\n0.541361 0.196291 0.250000 Se\n0.458639 0.803709 0.750000 Se\n0.874085 0.460734 0.662181 N\n0.125915 0.539266 0.162181 N\n0.874085 0.039266 0.337819 N\n0.125915 0.960734 0.837819 N\n0.125915 0.539266 0.337819 N\n0.874085 0.460734 0.837819 N\n0.125915 0.960734 0.662181 N\n0.874085 0.039266 0.162181 N\n0.875824 0.576418 0.591693 N\n0.124176 0.423582 0.091693 N\n0.875824 0.923582 0.408307 N\n0.124176 0.076418 0.908307 N\n0.124176 0.423582 0.408307 N\n0.875824 0.576418 0.908307 N\n0.124176 0.076418 0.591693 N\n0.875824 0.923582 0.091693 N\n0.669430 0.548685 0.653872 N\n0.330570 0.451315 0.153871 N\n0.669430 0.951315 0.346129 N\n0.330570 0.048685 0.846128 N\n0.330570 0.451315 0.346129 N\n0.669430 0.548685 0.846128 N\n0.330570 0.048685 0.653872 N\n0.669430 0.951315 0.153871 N\n0.157920 0.233337 0.750000 N\n0.842080 0.766663 0.250000 N\n0.157920 0.266663 0.250000 N\n0.842080 0.733337 0.750000 N\n0.937257 0.239442 0.805403 N\n0.062743 0.760558 0.305403 N\n0.937257 0.260558 0.194597 N\n0.062743 0.739442 0.694597 N\n0.062743 0.760558 0.194597 N\n0.937257 0.239442 0.694597 N\n0.062743 0.739442 0.805403 N\n0.937257 0.260558 0.305403 N\n0.230999 0.438907 0.750000 N\n0.769001 0.561093 0.250000 N\n0.230999 0.061093 0.250000 N\n0.769001 0.938907 0.750000 N\n0.318991 0.556511 0.694231 N\n0.681009 0.443489 0.194231 N\n0.318991 0.943489 0.305769 N\n0.681009 0.056511 0.805769 N\n0.681009 0.443489 0.305769 N\n0.318991 0.556511 0.805769 N\n0.681009 0.056511 0.694231 N\n0.318991 0.943489 0.194231 N\n0.527673 0.146851 0.942168 O\n0.472327 0.853149 0.442168 O\n0.527673 0.353149 0.057832 O\n0.472327 0.646851 0.557832 O\n0.472327 0.853149 0.057832 O\n0.527673 0.146851 0.557832 O\n0.472327 0.646851 0.942168 O\n0.527673 0.353149 0.442168 O\n0.618247 0.243292 0.812803 O\n0.381753 0.756708 0.312803 O\n0.618247 0.256708 0.187197 O\n0.381753 0.743292 0.687197 O\n0.381753 0.756708 0.187197 O\n0.618247 0.243292 0.687197 O\n0.381753 0.743292 0.812803 O\n0.618247 0.256708 0.312803 O\n0.324488 0.283068 0.879630 O\n0.675512 0.716932 0.379630 O\n0.324488 0.216932 0.120370 O\n0.675512 0.783068 0.620370 O\n0.675512 0.716932 0.120370 O\n0.324488 0.283068 0.620370 O\n0.675512 0.783068 0.879630 O\n0.324488 0.216932 0.379630 O\n0.653286 0.352660 0.938511 O\n0.346714 0.647340 0.438511 O\n0.653286 0.147340 0.061489 O\n0.346714 0.852660 0.561489 O\n0.346714 0.647340 0.061489 O\n0.653286 0.352660 0.561489 O\n0.346714 0.852660 0.938511 O\n0.653286 0.147340 0.438511 O\n0.825813 0.150300 0.957265 O\n0.174187 0.849700 0.457265 O\n0.825813 0.349700 0.042735 O\n0.174187 0.650300 0.542735 O\n0.174187 0.849700 0.042735 O\n0.825813 0.150300 0.542735 O\n0.174187 0.650300 0.957265 O\n0.825813 0.349700 0.457265 O\n0.057431 0.276676 0.927764 O\n0.942569 0.723324 0.427764 O\n0.057431 0.223324 0.072236 O\n0.942569 0.776676 0.572236 O\n0.942569 0.723324 0.072236 O\n0.057431 0.276676 0.572236 O\n0.942569 0.776676 0.927764 O\n0.057431 0.223324 0.427764 O\n0.162316 0.428130 0.883419 O\n0.837684 0.571870 0.383419 O\n0.162316 0.071870 0.116581 O\n0.837684 0.928130 0.616581 O\n0.837684 0.571870 0.116581 O\n0.162316 0.428130 0.616581 O\n0.837684 0.928130 0.883419 O\n0.162316 0.071870 0.383419 O\n0.642002 0.395810 0.750000 O\n0.357998 0.604190 0.250000 O\n0.642002 0.104190 0.250000 O\n0.357998 0.895810 0.750000 O\n",
"nsites": 252,
"nelements": 6,
"elements": [
"Zn",
"H",
"C",
"Se",
"N",
"O"
],
"chemical_system": "C-H-N-O-Se-Zn",
"density": 2.406965573389977,
"density_atomic": 0.08523880464661832,
"volume": 2956.3999758647205,
"volume_molar": 7.0650225386976,
"formula_full": "Zn12 H96 C16 Se20 N48 O60",
"formula_reduced": "Zn3H24C4Se5(N4O5)3",
"formula_anonymous": "A3B4C5D12E15F24",
"energy": -1467.51824908,
"energy_per_atom": -5.823485115396825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1408.97024908,
"band_gap": 4.199,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:31.524000Z",
"spacegroup": 57
},
{
"id": "mp-1214997",
"created_at": "2022-09-04T14:46:14.958893Z",
"structure_string": "C72 N84 Cl36\n1.0\n-10.538263 -6.957503 5.685066\n10.538263 -6.957503 -5.685066\n10.418823 6.957503 15.374898\nC N Cl\n72 84 36\ndirect\n0.386475 0.097996 0.619204 C\n0.613525 0.902004 0.380796 C\n0.978792 0.767271 0.880796 C\n0.021208 0.232729 0.119204 C\n0.591424 0.460941 0.136539 C\n0.408576 0.539059 0.863461 C\n0.824402 0.454885 0.363461 C\n0.175598 0.545115 0.636539 C\n0.699453 0.179670 0.024175 C\n0.300547 0.820330 0.975825 C\n0.655495 0.675278 0.475825 C\n0.344505 0.324722 0.524175 C\n0.918820 0.846830 0.371494 C\n0.081180 0.153170 0.628506 C\n0.975336 0.547326 0.128506 C\n0.024664 0.452674 0.871494 C\n0.913763 0.215833 0.423589 C\n0.086237 0.784167 0.576411 C\n0.292244 0.490174 0.076411 C\n0.707756 0.509826 0.923589 C\n0.844914 0.188723 0.128202 C\n0.155086 0.811277 0.871798 C\n0.560521 0.716711 0.371798 C\n0.439479 0.283289 0.628202 C\n0.290976 0.128392 0.520391 C\n0.709024 0.871608 0.479609 C\n0.108001 0.770585 0.979609 C\n0.891999 0.229415 0.020391 C\n0.581811 0.817882 0.071776 C\n0.418189 0.182118 0.928224 C\n0.246107 0.510035 0.428224 C\n0.753893 0.489965 0.571776 C\n0.357253 0.132094 0.021865 C\n0.642747 0.867906 0.978135 C\n0.610229 0.335389 0.478135 C\n0.389771 0.664611 0.521865 C\n0.884401 0.818057 0.115215 C\n0.115599 0.181943 0.884785 C\n0.202842 0.769186 0.384785 C\n0.797158 0.230814 0.615215 C\n0.143109 0.766336 0.481144 C\n0.856891 0.233664 0.518856 C\n0.785192 0.661965 0.018856 C\n0.214808 0.338035 0.981144 C\n0.443670 0.283782 0.131767 C\n0.556330 0.716218 0.868233 C\n0.652015 0.311903 0.368233 C\n0.347985 0.688097 0.631767 C\n0.998882 0.818612 0.476645 C\n0.001118 0.181388 0.523355 C\n0.841966 0.522236 0.023355 C\n0.158034 0.477764 0.976645 C\n0.666419 0.151122 0.128844 C\n0.333581 0.848878 0.871156 C\n0.522278 0.537575 0.371156 C\n0.477722 0.462425 0.628844 C\n0.212792 0.176291 0.424472 C\n0.787208 0.823709 0.575528 C\n0.251819 0.788321 0.075528 C\n0.748181 0.211679 0.924472 C\n0.507422 0.327925 0.029454 C\n0.492578 0.672075 0.970546 C\n0.798470 0.477968 0.470546 C\n0.201530 0.522032 0.529454 C\n0.296153 0.100279 0.117760 C\n0.703847 0.899721 0.882240 C\n0.482519 0.178393 0.382240 C\n0.517481 0.821607 0.617760 C\n0.062285 0.811578 0.373800 C\n0.937715 0.188422 0.626200 C\n0.937778 0.688485 0.126200 C\n0.062222 0.311515 0.873800 C\n0.525057 0.392750 0.170288 N\n0.474943 0.607250 0.829712 N\n0.722462 0.354769 0.329712 N\n0.277538 0.645231 0.670288 N\n0.305082 0.053076 0.552876 N\n0.694918 0.946924 0.447124 N\n0.000200 0.752206 0.947124 N\n0.999800 0.247794 0.052876 N\n0.988394 0.185434 0.455089 N\n0.011606 0.814566 0.544911 N\n0.230345 0.533305 0.044911 N\n0.769655 0.466695 0.955089 N\n0.505627 0.705852 0.039273 N\n0.494373 0.294148 0.960727 N\n0.166579 0.466354 0.460727 N\n0.833421 0.533646 0.539273 N\n0.435826 0.247934 0.061043 N\n0.564174 0.752066 0.938957 N\n0.686891 0.374783 0.438957 N\n0.313109 0.625217 0.561043 N\n0.951577 0.204443 0.158802 N\n0.048423 0.795557 0.841198 N\n0.545641 0.792774 0.341198 N\n0.454359 0.207226 0.658802 N\n0.798736 0.760196 0.050487 N\n0.201264 0.239804 0.949513 N\n0.209709 0.748249 0.449513 N\n0.790291 0.251751 0.550487 N\n0.812163 0.198896 0.057632 N\n0.187837 0.801104 0.942368 N\n0.641264 0.754532 0.442368 N\n0.358736 0.245468 0.557632 N\n0.770017 0.164704 0.164189 N\n0.229983 0.835296 0.835811 N\n0.500514 0.605828 0.335811 N\n0.499486 0.394172 0.664189 N\n0.333300 0.816732 0.044375 N\n0.666700 0.183268 0.955625 N\n0.272357 0.288924 0.455625 N\n0.727643 0.711076 0.544375 N\n0.214137 0.093385 0.453295 N\n0.785863 0.906615 0.546705 N\n0.140090 0.760843 0.046705 N\n0.859910 0.239157 0.953295 N\n0.287165 0.056550 0.051910 N\n0.712835 0.943450 0.948090 N\n0.504640 0.235255 0.448090 N\n0.495360 0.764745 0.551910 N\n0.983518 0.833997 0.336804 N\n0.016482 0.166003 0.663196 N\n0.997193 0.646714 0.163196 N\n0.002807 0.353286 0.836804 N\n0.068185 0.799088 0.443754 N\n0.931815 0.200912 0.556246 N\n0.855334 0.624431 0.056246 N\n0.144666 0.375569 0.943754 N\n0.292762 0.399198 0.047806 N\n0.707238 0.600802 0.952194 N\n0.851391 0.244955 0.452194 N\n0.148609 0.755045 0.547806 N\n0.134548 0.799976 0.345268 N\n0.865452 0.200024 0.654732 N\n0.954709 0.789280 0.154732 N\n0.045291 0.210720 0.845268 N\n0.920676 0.841605 0.438407 N\n0.079324 0.158395 0.561593 N\n0.903198 0.482269 0.061593 N\n0.096802 0.517731 0.938407 N\n0.647754 0.901553 0.044935 N\n0.352246 0.098447 0.955065 N\n0.356618 0.602819 0.455065 N\n0.643382 0.397181 0.544935 N\n0.626295 0.157650 0.061831 N\n0.373705 0.842350 0.938168 N\n0.595819 0.564464 0.438169 N\n0.404181 0.435536 0.561832 N\n0.588343 0.437206 0.069077 N\n0.411657 0.562794 0.930923 N\n0.868129 0.519267 0.430923 N\n0.131871 0.480733 0.569077 N\n0.369789 0.207912 0.159598 N\n0.630211 0.792088 0.840402 N\n0.548314 0.210191 0.340402 N\n0.451686 0.789809 0.659598 N\n0.200372 0.005058 0.153745 Cl\n0.799628 0.994942 0.846255 Cl\n0.351313 0.046627 0.346255 Cl\n0.648687 0.953373 0.653745 Cl\n0.816916 0.874358 0.321967 Cl\n0.183084 0.125642 0.678033 Cl\n0.052391 0.494949 0.178033 Cl\n0.947609 0.505051 0.821967 Cl\n0.892025 0.213646 0.334566 Cl\n0.107975 0.786354 0.665434 Cl\n0.379080 0.557459 0.165434 Cl\n0.620920 0.442541 0.834566 Cl\n0.593394 0.997900 0.339923 Cl\n0.406606 0.002100 0.660077 Cl\n0.157976 0.253471 0.160077 Cl\n0.842024 0.746529 0.839923 Cl\n0.572562 0.122206 0.176831 Cl\n0.427438 0.877794 0.823169 Cl\n0.445375 0.395730 0.323169 Cl\n0.554625 0.604270 0.676831 Cl\n0.124835 0.132280 0.335517 Cl\n0.875165 0.867720 0.664483 Cl\n0.296764 0.789318 0.164483 Cl\n0.703236 0.210682 0.835517 Cl\n0.697339 0.600864 0.187788 Cl\n0.302661 0.399136 0.812212 Cl\n0.913076 0.509550 0.312212 Cl\n0.086924 0.490450 0.687788 Cl\n0.598205 0.859719 0.160154 Cl\n0.401795 0.140281 0.839846 Cl\n0.199565 0.438051 0.339846 Cl\n0.800435 0.561949 0.660154 Cl\n0.907319 0.948047 0.153078 Cl\n0.092681 0.051953 0.846922 Cl\n0.294970 0.754241 0.346922 Cl\n0.705030 0.245759 0.653078 Cl\n",
"nsites": 192,
"nelements": 3,
"elements": [
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-N",
"density": 1.7893662582862995,
"density_atomic": 0.06236227632467166,
"volume": 3078.784343926222,
"volume_molar": 9.656704525420812,
"formula_full": "C72 N84 Cl36",
"formula_reduced": "C6N7Cl3",
"formula_anonymous": "A3B6C7",
"energy": -1464.1537332500002,
"energy_per_atom": -7.625800694010418,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1411.72573325,
"band_gap": 2.7037,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.79e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.197000Z",
"spacegroup": 15
},
{
"id": "mp-1205282",
"created_at": "2022-09-04T14:45:41.509471Z",
"structure_string": "K8 Co8 Mo24 As24 O144\n1.0\n15.202955 0.000000 0.000000\n-0.000000 15.202955 0.000000\n0.000000 0.000000 15.202955\nK Co Mo As O\n8 8 24 24 144\ndirect\n0.251804 0.751804 0.748196 K\n0.748196 0.251804 0.751804 K\n0.248196 0.248196 0.248196 K\n0.751804 0.748196 0.251804 K\n0.748196 0.248196 0.251804 K\n0.251804 0.748196 0.248196 K\n0.751804 0.751804 0.751804 K\n0.248196 0.251804 0.748196 K\n0.500000 0.500000 -0.000000 Co\n0.500000 0.000000 0.500000 Co\n-0.000000 0.500000 0.500000 Co\n-0.000000 0.000000 -0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 -0.000000 Co\n-0.000000 0.500000 -0.000000 Co\n-0.000000 0.000000 0.500000 Co\n0.341386 0.502746 0.840495 Mo\n0.658614 0.002746 0.659505 Mo\n0.158614 0.497254 0.340495 Mo\n0.841386 0.997254 0.159505 Mo\n0.840495 0.341386 0.502746 Mo\n0.659505 0.658614 0.002746 Mo\n0.340495 0.158614 0.497254 Mo\n0.159505 0.841386 0.997254 Mo\n0.502746 0.840495 0.341386 Mo\n0.002746 0.659505 0.658614 Mo\n0.497254 0.340495 0.158614 Mo\n0.997254 0.159505 0.841386 Mo\n0.658614 0.497254 0.159505 Mo\n0.341386 0.997254 0.340495 Mo\n0.841386 0.502746 0.659505 Mo\n0.158614 0.002746 0.840495 Mo\n0.159505 0.658614 0.497254 Mo\n0.340495 0.341386 0.997254 Mo\n0.659505 0.841386 0.502746 Mo\n0.840495 0.158614 0.002746 Mo\n0.497254 0.159505 0.658614 Mo\n0.997254 0.340495 0.341386 Mo\n0.502746 0.659505 0.841386 Mo\n0.002746 0.840495 0.158614 Mo\n0.511376 0.344632 0.831453 As\n0.488624 0.844632 0.668547 As\n0.988624 0.655368 0.331453 As\n0.011376 0.155368 0.168547 As\n0.831453 0.511376 0.344632 As\n0.668547 0.488624 0.844632 As\n0.331453 0.988624 0.655368 As\n0.168547 0.011376 0.155368 As\n0.344632 0.831453 0.511376 As\n0.844632 0.668547 0.488624 As\n0.655368 0.331453 0.988624 As\n0.155368 0.168547 0.011376 As\n0.488624 0.655368 0.168547 As\n0.511376 0.155368 0.331453 As\n0.011376 0.344632 0.668547 As\n0.988624 0.844632 0.831453 As\n0.168547 0.488624 0.655368 As\n0.331453 0.511376 0.155368 As\n0.668547 0.011376 0.344632 As\n0.831453 0.988624 0.844632 As\n0.655368 0.168547 0.488624 As\n0.155368 0.331453 0.511376 As\n0.344632 0.668547 0.011376 As\n0.844632 0.831453 0.988624 As\n0.454589 0.418298 0.912626 O\n0.545411 0.918298 0.587374 O\n0.045411 0.581702 0.412626 O\n0.954589 0.081702 0.087374 O\n0.912626 0.454589 0.418298 O\n0.587374 0.545411 0.918298 O\n0.412626 0.045411 0.581702 O\n0.087374 0.954589 0.081702 O\n0.418298 0.912626 0.454589 O\n0.918298 0.587374 0.545411 O\n0.581702 0.412626 0.045411 O\n0.081702 0.087374 0.954589 O\n0.545411 0.581702 0.087374 O\n0.454589 0.081702 0.412626 O\n0.954589 0.418298 0.587374 O\n0.045411 0.918298 0.912626 O\n0.087374 0.545411 0.581702 O\n0.412626 0.454589 0.081702 O\n0.587374 0.954589 0.418298 O\n0.912626 0.045411 0.918298 O\n0.581702 0.087374 0.545411 O\n0.081702 0.412626 0.454589 O\n0.418298 0.587374 0.954589 O\n0.918298 0.912626 0.045411 O\n0.264921 0.585934 0.823907 O\n0.735079 0.085934 0.676093 O\n0.235079 0.414066 0.323907 O\n0.764921 0.914066 0.176093 O\n0.823907 0.264921 0.585934 O\n0.676093 0.735079 0.085934 O\n0.323907 0.235079 0.414066 O\n0.176093 0.764921 0.914066 O\n0.585934 0.823907 0.264921 O\n0.085934 0.676093 0.735079 O\n0.414066 0.323907 0.235079 O\n0.914066 0.176093 0.764921 O\n0.735079 0.414066 0.176093 O\n0.264921 0.914066 0.323907 O\n0.764921 0.585934 0.676093 O\n0.235079 0.085934 0.823907 O\n0.176093 0.735079 0.414066 O\n0.323907 0.264921 0.914066 O\n0.676093 0.764921 0.585934 O\n0.823907 0.235079 0.085934 O\n0.414066 0.176093 0.735079 O\n0.914066 0.323907 0.264921 O\n0.585934 0.676093 0.764921 O\n0.085934 0.823907 0.235079 O\n0.290544 0.445657 0.942650 O\n0.709456 0.945657 0.557350 O\n0.209456 0.554343 0.442650 O\n0.790544 0.054343 0.057350 O\n0.942650 0.290544 0.445657 O\n0.557350 0.709456 0.945657 O\n0.442650 0.209456 0.554343 O\n0.057350 0.790544 0.054343 O\n0.445657 0.942650 0.290544 O\n0.945657 0.557350 0.709456 O\n0.554343 0.442650 0.209456 O\n0.054343 0.057350 0.790544 O\n0.709456 0.554343 0.057350 O\n0.290544 0.054343 0.442650 O\n0.790544 0.445657 0.557350 O\n0.209456 0.945657 0.942650 O\n0.057350 0.709456 0.554343 O\n0.442650 0.290544 0.054343 O\n0.557350 0.790544 0.445657 O\n0.942650 0.209456 0.945657 O\n0.554343 0.057350 0.709456 O\n0.054343 0.442650 0.290544 O\n0.445657 0.557350 0.790544 O\n0.945657 0.942650 0.209456 O\n0.319453 0.423610 0.759854 O\n0.680547 0.923610 0.740146 O\n0.180547 0.576390 0.259854 O\n0.819453 0.076390 0.240146 O\n0.759854 0.319453 0.423610 O\n0.740146 0.680547 0.923610 O\n0.259854 0.180547 0.576390 O\n0.240146 0.819453 0.076390 O\n0.423610 0.759854 0.319453 O\n0.923610 0.740146 0.680547 O\n0.576390 0.259854 0.180547 O\n0.076390 0.240146 0.819453 O\n0.680547 0.576390 0.240146 O\n0.319453 0.076390 0.259854 O\n0.819453 0.423610 0.740146 O\n0.180547 0.923610 0.759854 O\n0.240146 0.680547 0.576390 O\n0.259854 0.319453 0.076390 O\n0.740146 0.819453 0.423610 O\n0.759854 0.180547 0.923610 O\n0.576390 0.240146 0.680547 O\n0.076390 0.259854 0.319453 O\n0.423610 0.740146 0.819453 O\n0.923610 0.759854 0.180547 O\n0.581000 0.285145 0.907399 O\n0.419000 0.785145 0.592601 O\n0.919000 0.714855 0.407399 O\n0.081000 0.214855 0.092601 O\n0.907399 0.581000 0.285145 O\n0.592601 0.419000 0.785145 O\n0.407399 0.919000 0.714855 O\n0.092601 0.081000 0.214855 O\n0.285145 0.907399 0.581000 O\n0.785145 0.592601 0.419000 O\n0.714855 0.407399 0.919000 O\n0.214855 0.092601 0.081000 O\n0.419000 0.714855 0.092601 O\n0.581000 0.214855 0.407399 O\n0.081000 0.285145 0.592601 O\n0.919000 0.785145 0.907399 O\n0.092601 0.419000 0.714855 O\n0.407399 0.581000 0.214855 O\n0.592601 0.081000 0.285145 O\n0.907399 0.919000 0.785145 O\n0.714855 0.092601 0.419000 O\n0.214855 0.407399 0.581000 O\n0.285145 0.592601 0.081000 O\n0.785145 0.907399 0.919000 O\n0.421504 0.554745 0.432863 O\n0.578496 0.054745 0.067137 O\n0.078496 0.445255 0.932863 O\n0.921504 0.945255 0.567137 O\n0.432863 0.421504 0.554745 O\n0.067137 0.578496 0.054745 O\n0.932863 0.078496 0.445255 O\n0.567137 0.921504 0.945255 O\n0.554745 0.432863 0.421504 O\n0.054745 0.067137 0.578496 O\n0.445255 0.932863 0.078496 O\n0.945255 0.567137 0.921504 O\n0.578496 0.445255 0.567137 O\n0.421504 0.945255 0.932863 O\n0.921504 0.554745 0.067137 O\n0.078496 0.054745 0.432863 O\n0.567137 0.578496 0.445255 O\n0.932863 0.421504 0.945255 O\n0.067137 0.921504 0.554745 O\n0.432863 0.078496 0.054745 O\n0.445255 0.567137 0.578496 O\n0.945255 0.932863 0.421504 O\n0.554745 0.067137 0.921504 O\n0.054745 0.432863 0.078496 O\n",
"nsites": 208,
"nelements": 5,
"elements": [
"K",
"Co",
"Mo",
"As",
"O"
],
"chemical_system": "As-Co-K-Mo-O",
"density": 3.397223537420729,
"density_atomic": 0.05919422036337234,
"volume": 3513.8565678061427,
"volume_molar": 10.173528298932249,
"formula_full": "K8 Co8 Mo24 As24 O144",
"formula_reduced": "KCoMo3(AsO6)3",
"formula_anonymous": "ABC3D3E18",
"energy": -1463.70915039,
"energy_per_atom": -7.037063223028847,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1274.82915039,
"band_gap": 0.0138,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 39.9998279,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.407000Z",
"spacegroup": 205
}
]
}