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0.905615 0.238369 Cd\n0.188770 0.094385 0.238369 Cd\n0.178859 0.357718 0.756915 Cd\n0.591852 0.720994 0.500000 Cd\n0.420428 0.000000 0.500000 Cd\n0.821141 0.642282 0.756915 Cd\n0.150329 0.150329 0.000000 Cd\n0.454449 0.110888 0.224029 Cd\n0.178859 0.821141 0.756915 Cd\n0.110888 0.656439 0.224029 Cd\n0.591852 0.870857 0.500000 Cd\n0.545551 0.889112 0.224029 Cd\n0.083440 0.766779 0.000000 Cd\n0.233221 0.916560 0.000000 Cd\n0.446247 0.553753 0.000000 Cd\n0.094385 0.905615 0.238369 Cd\n0.656439 0.545551 0.224029 Cd\n0.821141 0.642282 0.243085 Cd\n0.889112 0.545551 0.224029 Cd\n0.138265 0.138265 0.500000 Cd\n0.579572 0.579572 0.500000 Cd\n0.110888 0.454449 0.775971 Cd\n0.761606 0.380803 0.161258 Cd\n0.476292 0.738146 0.654670 Cd\n0.107506 0.553753 0.000000 Cd\n0.129143 0.408148 0.500000 Cd\n0.150329 0.000000 0.000000 Cd\n0.642282 0.821141 0.756915 Cd\n0.094385 0.188770 0.238369 Cd\n0.606640 0.000000 0.000000 Cd\n0.343561 0.454449 0.224029 Cd\n0.000000 0.579572 0.500000 Cd\n0.454449 0.343561 0.224029 Cd\n0.000000 0.500000 0.246198 Cd\n0.136498 0.272996 0.500000 Cd\n0.000000 0.861735 0.500000 Cd\n0.138265 0.000000 0.500000 Cd\n0.333333 0.666667 0.500000 Cd\n0.863502 0.727004 0.500000 Cd\n0.279006 0.870857 0.500000 Cd\n0.861735 0.861735 0.500000 Cd\n0.870857 0.279006 0.500000 Cd\n0.870857 0.591852 0.500000 Cd\n0.083440 0.316660 0.000000 Cd\n0.849671 0.000000 0.000000 Cd\n0.380803 0.761606 0.838742 Cd\n0.905615 0.811230 0.761631 Cd\n0.233221 0.316660 0.000000 Cd\n0.136498 0.863502 0.500000 Cd\n0.000000 0.420428 0.500000 Cd\n0.553753 0.107506 0.000000 Cd\n0.738146 0.476292 0.654670 Cd\n0.343561 0.889112 0.224029 Cd\n0.683340 0.916560 0.000000 Cd\n0.261854 0.523708 0.654670 Cd\n0.811230 0.905615 0.761631 Cd\n0.821141 0.178859 0.756915 Cd\n0.408148 0.279006 0.500000 Cd\n0.892494 0.446247 0.000000 Cd\n0.094385 0.188770 0.761631 Cd\n0.738146 0.476292 0.345330 Cd\n0.738146 0.261854 0.654670 Cd\n0.000000 0.606640 0.000000 Cd\n0.863502 0.136498 0.500000 Cd\n0.000000 0.138265 0.500000 Cd\n0.905615 0.094385 0.238369 Cd\n0.446247 0.892494 0.000000 Cd\n0.545551 0.656439 0.224029 Cd\n0.656439 0.545551 0.775971 Cd\n0.261854 0.523708 0.345330 Cd\n0.178859 0.357718 0.243085 Cd\n0.238394 0.619197 0.838742 Cd\n0.454449 0.343561 0.775971 Cd\n0.545551 0.889112 0.775971 Cd\n0.000000 0.849671 0.000000 Cd\n0.188770 0.094385 0.761631 Cd\n0.420428 0.420428 0.500000 Cd\n0.000000 0.393360 0.000000 Cd\n0.000000 0.500000 0.753802 Cd\n0.619197 0.380803 0.161258 Cd\n0.000000 0.150329 0.000000 Cd\n0.110888 0.454449 0.224029 Cd\n0.523708 0.261854 0.345330 Cd\n0.408148 0.129143 0.500000 Cd\n0.889112 0.545551 0.775971 Cd\n0.316660 0.233221 0.000000 Cd\n0.500000 0.000000 0.753802 Cd\n0.129143 0.720994 0.500000 Cd\n0.727004 0.863502 0.500000 Cd\n0.380803 0.619197 0.161258 Cd\n0.720994 0.591852 0.500000 Cd\n0.393360 0.000000 0.000000 Cd\n0.916560 0.233221 0.000000 Cd\n0.766779 0.083440 0.000000 Cd\n0.357718 0.178859 0.756915 Cd\n0.849671 0.849671 0.000000 Cd\n0.272996 0.136498 0.500000 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Cd\n0.279006 0.408148 0.500000 Cd\n0.905615 0.811230 0.238369 Cd\n0.579572 0.000000 0.500000 Cd\n0.261854 0.738146 0.654670 Cd\n0.766779 0.683340 0.000000 Cd\n0.500000 0.000000 0.246198 Cd\n0.683340 0.766779 0.000000 Cd\n0.606640 0.606640 0.000000 Cd\n0.380803 0.761606 0.161258 Cd\n0.110888 0.656439 0.775971 Cd\n0.642282 0.821141 0.243085 Cd\n",
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{
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"structure_string": "Mn27 Sb26\n1.0\n9.955258 0.000000 0.000000\n-1.715037 10.635475 0.000000\n-4.629754 -4.664274 10.006698\nMn Sb\n27 26\ndirect\n0.002439 0.999410 0.998673 Mn\n0.461600 0.076165 0.230422 Mn\n0.501249 0.998481 0.999334 Mn\n0.923337 0.153179 0.461231 Mn\n0.960751 0.076862 0.227212 Mn\n0.421656 0.152660 0.460491 Mn\n0.384244 0.229895 0.693226 Mn\n0.848324 0.315427 0.926331 Mn\n0.885842 0.234229 0.691146 Mn\n0.309630 0.384959 0.154285 Mn\n0.348587 0.306805 0.923390 Mn\n0.808204 0.384316 0.154649 Mn\n0.767662 0.462900 0.385411 Mn\n0.226806 0.536791 0.614847 Mn\n0.265128 0.457961 0.380735 Mn\n0.691516 0.612715 0.843571 Mn\n0.729667 0.536906 0.616436 Mn\n0.156176 0.689999 0.080854 Mn\n0.194869 0.613649 0.845035 Mn\n0.617849 0.769729 0.309369 Mn\n0.652298 0.694361 0.075274 Mn\n0.073671 0.846524 0.538194 Mn\n0.116954 0.769123 0.309206 Mn\n0.534802 0.919950 0.765772 Mn\n0.576941 0.848879 0.541385 Mn\n0.763970 0.809762 0.757327 Mn\n0.038500 0.925502 0.772814 Mn\n0.647225 0.040162 0.449137 Sb\n0.817420 0.057487 0.784987 Sb\n0.108576 0.117061 0.679921 Sb\n0.277052 0.114446 0.013386 Sb\n0.572290 0.192621 0.910243 Sb\n0.738031 0.190834 0.244324 Sb\n0.032260 0.270549 0.138313 Sb\n0.198218 0.265968 0.473964 Sb\n0.492955 0.346329 0.371753 Sb\n0.658145 0.344004 0.703681 Sb\n0.953845 0.423384 0.601356 Sb\n0.125392 0.421624 0.935920 Sb\n0.416749 0.499872 0.831543 Sb\n0.583915 0.498630 0.165585 Sb\n0.876926 0.580782 0.065466 Sb\n0.043608 0.575596 0.397263 Sb\n0.342720 0.655655 0.297631 Sb\n0.489132 0.641453 0.619103 Sb\n0.800088 0.734764 0.532236 Sb\n0.980841 0.722797 0.865977 Sb\n0.260031 0.808997 0.755848 Sb\n0.428753 0.806046 0.090435 Sb\n0.725092 0.883672 0.980542 Sb\n0.892593 0.885212 0.320730 Sb\n0.185780 0.962008 0.218296 Sb\n0.352510 0.960600 0.552148 Sb\n",
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{
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{
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{
"id": "mp-684829",
"created_at": "2022-09-04T14:43:55.703878Z",
"structure_string": "Co27 Se32\n1.0\n10.339869 0.000000 0.000000\n-5.055276 -9.469285 0.000000\n-5.157911 1.371802 -9.355092\nCo Se\n27 32\ndirect\n0.480325 0.367657 0.120430 Co\n0.979333 0.617491 0.870118 Co\n0.500846 0.245754 0.754545 Co\n0.749948 0.875026 0.624436 Co\n0.249981 0.514597 0.484960 Co\n0.477771 0.865635 0.617696 Co\n0.000000 0.500000 0.500000 Co\n0.999297 0.749450 0.249664 Co\n0.250052 0.124974 0.375564 Co\n0.752644 0.769830 0.239229 Co\n0.975309 0.113491 0.366549 Co\n0.744581 0.989968 0.013090 Co\n0.499154 0.754246 0.245455 Co\n0.745669 0.368213 0.123064 Co\n0.255419 0.010032 0.986910 Co\n0.247356 0.230170 0.760771 Co\n0.000000 0.000000 0.000000 Co\n0.000703 0.250550 0.750336 Co\n0.254331 0.631787 0.876936 Co\n0.753366 0.267683 0.739324 Co\n0.522229 0.134365 0.382304 Co\n0.750019 0.485403 0.515040 Co\n0.500000 0.500000 0.500000 Co\n0.020667 0.382509 0.129882 Co\n0.246634 0.732317 0.260676 Co\n0.519675 0.632343 0.879570 Co\n0.024691 0.886509 0.633451 Co\n0.039993 0.421600 0.913478 Se\n0.699257 0.459578 0.710096 Se\n0.536042 0.669126 0.662560 Se\n0.534990 0.912986 0.418617 Se\n0.198970 0.709052 0.459200 Se\n0.211629 0.959136 0.209503 Se\n0.787595 0.539338 0.290281 Se\n0.038081 0.919648 0.414203 Se\n0.035375 0.162298 0.169195 Se\n0.466179 0.589433 0.080044 Se\n0.698118 0.961820 0.205950 Se\n0.721463 0.211570 0.958896 Se\n0.278537 0.788430 0.041104 Se\n0.533223 0.168610 0.163262 Se\n0.301882 0.038180 0.794050 Se\n0.533821 0.410567 0.919956 Se\n0.964625 0.837702 0.830805 Se\n0.201065 0.207292 0.959709 Se\n0.961919 0.080352 0.585797 Se\n0.212405 0.460662 0.709719 Se\n0.788371 0.040864 0.790497 Se\n0.801030 0.290948 0.540800 Se\n0.035546 0.663628 0.670045 Se\n0.465010 0.087014 0.581383 Se\n0.463958 0.330874 0.337440 Se\n0.710767 0.709076 0.457830 Se\n0.289233 0.290924 0.542170 Se\n0.300743 0.540422 0.289904 Se\n0.964454 0.336372 0.329955 Se\n0.960007 0.578400 0.086522 Se\n0.798935 0.792708 0.040291 Se\n0.466777 0.831390 0.836738 Se\n",
"nsites": 59,
"nelements": 2,
"elements": [
"Co",
"Se"
],
"chemical_system": "Co-Se",
"density": 7.465283784000802,
"density_atomic": 0.0644127327050428,
"volume": 915.967969720697,
"volume_molar": 9.349301771710943,
"formula_full": "Co27 Se32",
"formula_reduced": "Co27Se32",
"formula_anonymous": "A27B32",
"energy": -332.45768828,
"energy_per_atom": -5.634876072542373,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -317.35368828,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.3384498,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.467000Z",
"spacegroup": 2
}
]
}