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{
"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-1197607",
"created_at": "2022-09-04T14:43:23.702231Z",
"structure_string": "K36 Al12 P24 O96\n1.0\n0.000000 9.959456 0.000000\n-0.000092 0.000000 13.695336\n20.206267 0.000000 -3.766343\nK Al P O\n36 12 24 96\ndirect\n0.328722 0.579230 0.287848 K\n0.828722 0.920770 0.712152 K\n0.671278 0.420770 0.712152 K\n0.171278 0.079230 0.287848 K\n0.051860 0.678579 0.420101 K\n0.551860 0.821421 0.579899 K\n0.948140 0.321421 0.579899 K\n0.448140 0.178579 0.420101 K\n0.927734 0.660346 0.233672 K\n0.427734 0.839654 0.766328 K\n0.072266 0.339654 0.766328 K\n0.572266 0.160346 0.233672 K\n0.835317 0.575489 0.551450 K\n0.335317 0.924511 0.448550 K\n0.164683 0.424511 0.448550 K\n0.664683 0.075489 0.551450 K\n0.657499 0.743509 0.370485 K\n0.157499 0.756491 0.629515 K\n0.342501 0.256491 0.629515 K\n0.842501 0.243509 0.370485 K\n0.823747 0.606721 0.054441 K\n0.323747 0.893279 0.945559 K\n0.176253 0.393279 0.945559 K\n0.676253 0.106721 0.054441 K\n0.837369 0.927424 0.212994 K\n0.337369 0.572576 0.787006 K\n0.162631 0.072576 0.787006 K\n0.662631 0.427424 0.212994 K\n0.560444 0.792989 0.058616 K\n0.060444 0.707011 0.941384 K\n0.439556 0.207011 0.941384 K\n0.939556 0.292989 0.058616 K\n0.201338 0.766730 0.116974 K\n0.701338 0.733270 0.883026 K\n0.798662 0.233270 0.883026 K\n0.298662 0.266730 0.116974 K\n0.424567 0.528417 0.089384 Al\n0.924567 0.971583 0.910616 Al\n0.575433 0.471583 0.910616 Al\n0.075433 0.028417 0.089384 Al\n0.436338 0.889160 0.248499 Al\n0.936338 0.610840 0.751501 Al\n0.563662 0.110840 0.751501 Al\n0.063662 0.389160 0.248499 Al\n0.936582 0.944943 0.404585 Al\n0.436582 0.555057 0.595415 Al\n0.063418 0.055057 0.595415 Al\n0.563418 0.444943 0.404585 Al\n0.150423 0.834651 0.298186 P\n0.650423 0.665349 0.701814 P\n0.849577 0.165349 0.701814 P\n0.349577 0.334651 0.298186 P\n0.913628 0.860138 0.533936 P\n0.413628 0.639862 0.466064 P\n0.086372 0.139862 0.466064 P\n0.586372 0.360138 0.533936 P\n0.920478 0.191706 0.187296 P\n0.420478 0.308294 0.812704 P\n0.079522 0.808294 0.812704 P\n0.579522 0.691706 0.187296 P\n0.353152 0.606878 0.956575 P\n0.853152 0.893122 0.043425 P\n0.646848 0.393122 0.043425 P\n0.146848 0.106878 0.956575 P\n0.847408 0.491244 0.356557 P\n0.347408 0.008756 0.643443 P\n0.152592 0.508756 0.643443 P\n0.652592 0.991244 0.356557 P\n0.358486 0.009853 0.134508 P\n0.858486 0.490147 0.865492 P\n0.641514 0.990147 0.865492 P\n0.141514 0.509853 0.134508 P\n0.298590 0.879929 0.301378 O\n0.798590 0.620071 0.698622 O\n0.701410 0.120071 0.698622 O\n0.201410 0.379929 0.301378 O\n0.153694 0.727555 0.308338 O\n0.653694 0.772445 0.691662 O\n0.846306 0.272445 0.691662 O\n0.346306 0.227555 0.308338 O\n0.080528 0.850900 0.235110 O\n0.580528 0.649100 0.764890 O\n0.919472 0.149100 0.764890 O\n0.419472 0.350900 0.235110 O\n0.082100 0.901401 0.360684 O\n0.582100 0.598599 0.639316 O\n0.917900 0.098599 0.639316 O\n0.417900 0.401401 0.360684 O\n0.788621 0.903247 0.570879 O\n0.288621 0.596753 0.429121 O\n0.211379 0.096753 0.429121 O\n0.711379 0.403247 0.570879 O\n0.951870 0.755596 0.542828 O\n0.451870 0.744404 0.457172 O\n0.048130 0.244404 0.457172 O\n0.548130 0.255596 0.542828 O\n0.897055 0.859199 0.456608 O\n0.397055 0.640801 0.543392 O\n0.102945 0.140801 0.543392 O\n0.602945 0.359199 0.456608 O\n0.040001 0.931244 0.554715 O\n0.540001 0.568756 0.445285 O\n0.959999 0.068756 0.445285 O\n0.459999 0.431244 0.554715 O\n0.930677 0.134354 0.243821 O\n0.430677 0.365646 0.756179 O\n0.069323 0.865646 0.756179 O\n0.569323 0.634354 0.243821 O\n0.957632 0.123336 0.117892 O\n0.457632 0.376664 0.882108 O\n0.042368 0.876664 0.882108 O\n0.542368 0.623336 0.117892 O\n0.783863 0.237592 0.178100 O\n0.283863 0.262408 0.821900 O\n0.216137 0.762408 0.821900 O\n0.716137 0.737592 0.178100 O\n0.034538 0.275770 0.193918 O\n0.534538 0.224230 0.806082 O\n0.965462 0.724230 0.806082 O\n0.465462 0.775770 0.193918 O\n0.242921 0.565834 0.907786 O\n0.742921 0.934166 0.092214 O\n0.757079 0.434166 0.092214 O\n0.257079 0.065834 0.907786 O\n0.359261 0.539610 0.011591 O\n0.859261 0.960390 0.988409 O\n0.640739 0.460390 0.988409 O\n0.140739 0.039610 0.011591 O\n0.496513 0.590710 0.920175 O\n0.996513 0.909290 0.079825 O\n0.503487 0.409290 0.079825 O\n0.003487 0.090710 0.920175 O\n0.336371 0.715474 0.988748 O\n0.836371 0.784526 0.011252 O\n0.663629 0.284526 0.011252 O\n0.163629 0.215474 0.988748 O\n0.841231 0.595744 0.341150 O\n0.341231 0.904256 0.658850 O\n0.158769 0.404256 0.658850 O\n0.658769 0.095744 0.341150 O\n0.701608 0.441855 0.350604 O\n0.201608 0.058145 0.649396 O\n0.298392 0.558145 0.649396 O\n0.798392 0.941855 0.350604 O\n0.911603 0.484705 0.422841 O\n0.411603 0.015295 0.577159 O\n0.088397 0.515295 0.577159 O\n0.588397 0.984705 0.422841 O\n0.921764 0.418699 0.298479 O\n0.421764 0.081301 0.701521 O\n0.078236 0.581301 0.701521 O\n0.578236 0.918699 0.298479 O\n0.406308 0.986376 0.204319 O\n0.906308 0.513624 0.795681 O\n0.593692 0.013624 0.795681 O\n0.093692 0.486376 0.204319 O\n0.440818 0.096820 0.119559 O\n0.940818 0.403180 0.880441 O\n0.559182 0.903180 0.880441 O\n0.059182 0.596820 0.119559 O\n0.206400 0.044596 0.148474 O\n0.706400 0.455404 0.851526 O\n0.793600 0.955404 0.851526 O\n0.293600 0.544596 0.148474 O\n0.359022 0.915684 0.082120 O\n0.859022 0.584316 0.917880 O\n0.640978 0.084316 0.917880 O\n0.140978 0.415684 0.082120 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"K",
"Al",
"P",
"O"
],
"chemical_system": "Al-K-O-P",
"density": 2.416394495634973,
"density_atomic": 0.06095585527388476,
"volume": 2756.092901086338,
"volume_molar": 9.879511546415882,
"formula_full": "K36 Al12 P24 O96",
"formula_reduced": "K3Al(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -1167.26852606,
"energy_per_atom": -6.948026940833334,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -1101.31652606,
"band_gap": 4.5246,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0052746,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.862000Z",
"spacegroup": 14
},
{
"id": "mp-667344",
"created_at": "2022-09-04T14:47:46.987401Z",
"structure_string": "Rb18 Nb30 P12 O114\n1.0\n18.622291 -6.607866 0.000000\n18.622291 6.607866 0.000000\n16.277580 0.000000 11.202410\nRb Nb P O\n18 30 12 114\ndirect\n0.681381 0.328564 0.026270 Rb\n0.077357 0.750000 0.422643 Rb\n0.473730 0.171436 0.818619 Rb\n0.922643 0.250000 0.577357 Rb\n0.181381 0.526270 0.828564 Rb\n0.250000 0.577357 0.922643 Rb\n0.171436 0.818619 0.473730 Rb\n0.973730 0.318619 0.671436 Rb\n0.328564 0.026270 0.681381 Rb\n0.818619 0.473730 0.171436 Rb\n0.526270 0.828564 0.181381 Rb\n0.026270 0.681381 0.328564 Rb\n0.828564 0.181381 0.526270 Rb\n0.577357 0.922643 0.250000 Rb\n0.671436 0.973730 0.318619 Rb\n0.422643 0.077357 0.750000 Rb\n0.318619 0.671436 0.973730 Rb\n0.750000 0.422643 0.077357 Rb\n0.267277 0.132707 0.454862 Nb\n0.275854 0.466238 0.594946 Nb\n0.466238 0.594946 0.275854 Nb\n0.033762 0.224146 0.905054 Nb\n0.594946 0.275854 0.466238 Nb\n0.533762 0.405054 0.724146 Nb\n0.724146 0.533762 0.405054 Nb\n0.224146 0.905054 0.033762 Nb\n0.775854 0.094946 0.966238 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0.747732 O\n0.376311 0.848788 0.909403 O\n0.252268 0.003446 0.147075 O\n0.876311 0.409403 0.348788 O\n0.211593 0.351828 0.092700 O\n0.747732 0.996554 0.852925 O\n0.496554 0.247732 0.352925 O\n0.788407 0.648172 0.907300 O\n0.815488 0.946646 0.702893 O\n0.092700 0.211593 0.351828 O\n0.909403 0.376311 0.848788 O\n0.602090 0.353319 0.483330 O\n0.296973 0.916438 0.060174 O\n0.232123 0.340275 0.782242 O\n0.340275 0.782242 0.232123 O\n0.446646 0.315488 0.202893 O\n0.899029 0.022984 0.462910 O\n0.148172 0.288407 0.407300 O\n0.683193 0.426717 0.570643 O\n0.553354 0.684512 0.797107 O\n0.752268 0.647075 0.503446 O\n0.560174 0.416438 0.796973 O\n0.016670 0.146681 0.897910 O\n0.516670 0.397910 0.646681 O\n0.983330 0.853319 0.102090 O\n0.600971 0.037090 0.477016 O\n0.409403 0.348788 0.876311 O\n0.102090 0.983330 0.853319 O\n0.946646 0.702893 0.815488 O\n0.702893 0.815488 0.946646 O\n0.684512 0.797107 0.553354 O\n0.522984 0.399029 0.962910 O\n0.782242 0.232123 0.340275 O\n0.590597 0.651212 0.123689 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"updated_at": "2021-11-28T01:38:20.283000Z",
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},
{
"id": "mp-1199546",
"created_at": "2022-09-04T14:41:06.649331Z",
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"formula_full": "Sr20 Sb32 H12 Se14 O60",
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},
{
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{
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0.569122 Bi\n0.200143 0.200143 0.200143 P\n0.400179 0.400179 0.400179 P\n0.599984 0.599984 0.599984 P\n0.799544 0.799544 0.799544 P\n0.074535 0.074535 0.074535 O\n0.164840 0.164840 0.164840 O\n0.037070 0.039758 0.443482 O\n0.443482 0.037070 0.039758 O\n0.268398 0.094609 0.271838 O\n0.281174 0.281174 0.281174 O\n0.445516 0.070472 0.330463 O\n0.273913 0.160185 0.517940 O\n0.650399 0.030971 0.275231 O\n0.838138 0.108005 0.108315 O\n0.108005 0.108315 0.838138 O\n0.365151 0.365151 0.365151 O\n0.243845 0.243892 0.634303 O\n0.634303 0.243845 0.243892 O\n0.671607 0.057659 0.427646 O\n0.470462 0.295103 0.470163 O\n0.867525 0.129994 0.248353 O\n0.382208 0.126396 0.739437 O\n0.637342 0.041900 0.638524 O\n0.323132 0.074194 0.951630 O\n0.828533 0.074551 0.452836 O\n0.480364 0.480364 0.480364 O\n0.645321 0.268924 0.530627 O\n0.521585 0.143911 0.782961 O\n0.471714 0.358208 0.717715 O\n0.852712 0.229451 0.475880 O\n0.094609 0.271838 0.268398 O\n0.271838 0.268398 0.094609 O\n0.928401 0.042658 0.672800 O\n0.545202 0.181242 0.921846 O\n0.564932 0.564932 0.564932 O\n0.439382 0.437961 0.842036 O\n0.842036 0.439382 0.437961 O\n0.755730 0.116468 0.874004 O\n0.875842 0.250381 0.626971 O\n0.670479 0.494580 0.669746 O\n0.070472 0.330463 0.445516 O\n0.580208 0.320403 0.949907 O\n0.850145 0.224418 0.850447 O\n0.517940 0.273913 0.160185 O\n0.030971 0.275231 0.650399 O\n0.680791 0.680791 0.680791 O\n0.849777 0.470525 0.729793 O\n0.721570 0.345357 0.984466 O\n0.671524 0.556629 0.919817 O\n0.057659 0.427646 0.671607 O\n0.295103 0.470163 0.470462 O\n0.470163 0.470462 0.295103 O\n0.129994 0.248353 0.867525 O\n0.739437 0.382208 0.126396 O\n0.764779 0.764779 0.764779 O\n0.638524 0.637342 0.041900 O\n0.041900 0.638524 0.637342 O\n0.951630 0.323132 0.074194 O\n0.074551 0.452836 0.828533 O\n0.871488 0.694655 0.868626 O\n0.268924 0.530627 0.645321 O\n0.782961 0.521585 0.143911 O\n0.039758 0.443482 0.037070 O\n0.717715 0.471714 0.358208 O\n0.229451 0.475880 0.852712 O\n0.878196 0.878196 0.878196 O\n0.042658 0.672800 0.928401 O\n0.921846 0.545202 0.181242 O\n0.874004 0.755730 0.116468 O\n0.250381 0.626971 0.875842 O\n0.494580 0.669746 0.670479 O\n0.669746 0.670479 0.494580 O\n0.330463 0.445516 0.070472 O\n0.949907 0.580208 0.320403 O\n0.945981 0.945981 0.945981 O\n0.850447 0.850145 0.224418 O\n0.224418 0.850447 0.850145 O\n0.160185 0.517940 0.273913 O\n0.275231 0.650399 0.030971 O\n0.108315 0.838138 0.108005 O\n0.470525 0.729793 0.849777 O\n0.984466 0.721570 0.345357 O\n0.243892 0.634303 0.243845 O\n0.919817 0.671524 0.556629 O\n0.427646 0.671607 0.057659 O\n0.248353 0.867525 0.129994 O\n0.126396 0.739437 0.382208 O\n0.074194 0.951630 0.323132 O\n0.452836 0.828533 0.074551 O\n0.694655 0.868626 0.871488 O\n0.868626 0.871488 0.694655 O\n0.530627 0.645321 0.268924 O\n0.143911 0.782961 0.521585 O\n0.358208 0.717715 0.471714 O\n0.475880 0.852712 0.229451 O\n0.672800 0.928401 0.042658 O\n0.181242 0.921846 0.545202 O\n0.437961 0.842036 0.439382 O\n0.116468 0.874004 0.755730 O\n0.626971 0.875842 0.250381 O\n0.320403 0.949907 0.580208 O\n0.729793 0.849777 0.470525 O\n0.345357 0.984466 0.721570 O\n0.556629 0.919817 0.671524 O\n",
"nsites": 164,
"nelements": 3,
"elements": [
"Bi",
"P",
"O"
],
"chemical_system": "Bi-O-P",
"density": 8.562078142737068,
"density_atomic": 0.05928890606826851,
"volume": 2766.116140027299,
"volume_molar": 10.15728094740992,
"formula_full": "Bi60 P4 O100",
"formula_reduced": "Bi15PO25",
"formula_anonymous": "AB15C25",
"energy": -1036.94975475,
"energy_per_atom": -6.3228643582317074,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -968.24975475,
"band_gap": 2.092199999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0062184,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.451000Z",
"spacegroup": 146
}
]
}