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{
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"structure_string": "Tb4 Se6 O40\n1.0\n0.000000 -7.005753 0.000000\n-6.149340 3.502877 1.275085\n-0.643002 0.000000 -19.738603\nTb Se O\n4 6 40\ndirect\n0.821855 0.678823 0.607015 Tb\n0.178145 0.321177 0.392985 Tb\n0.143031 0.321177 0.892985 Tb\n0.856969 0.678823 0.107015 Tb\n0.766836 0.590149 0.916005 Se\n0.233164 0.409851 0.083995 Se\n0.176686 0.409851 0.583995 Se\n0.823314 0.590149 0.416005 Se\n0.713333 0.000000 0.750000 Se\n0.286667 0.000000 0.250000 Se\n0.342663 0.613005 0.819615 O\n0.657337 0.386995 0.180385 O\n0.729658 0.386995 0.680385 O\n0.270342 0.613005 0.319615 O\n0.320433 0.698049 0.927050 O\n0.679567 0.301951 0.072950 O\n0.622384 0.301951 0.572950 O\n0.377616 0.698049 0.427050 O\n0.509735 0.404131 0.887084 O\n0.490265 0.595869 0.112916 O\n0.105604 0.595869 0.612916 O\n0.894396 0.404131 0.387084 O\n0.788277 0.709739 0.996718 O\n0.211723 0.290261 0.003282 O\n0.078538 0.290261 0.503282 O\n0.921462 0.709739 0.496718 O\n0.537631 0.934413 0.813651 O\n0.462369 0.065587 0.186349 O\n0.603218 0.065587 0.686349 O\n0.396782 0.934413 0.313651 O\n0.850663 0.772788 0.861773 O\n0.149337 0.227212 0.138227 O\n0.077875 0.227212 0.638227 O\n0.922125 0.772788 0.361773 O\n0.449239 0.530869 0.587644 O\n0.550761 0.469131 0.412356 O\n0.918370 0.469131 0.912356 O\n0.081630 0.530869 0.087644 O\n0.189888 0.002958 0.861934 O\n0.810112 0.997042 0.138066 O\n0.186930 0.997042 0.638066 O\n0.813070 0.002958 0.361934 O\n0.769682 0.976891 0.581276 O\n0.230318 0.023109 0.418724 O\n0.792791 0.023109 0.918724 O\n0.207209 0.976891 0.081276 O\n0.748362 0.794878 0.714179 O\n0.251638 0.205122 0.285821 O\n0.953484 0.205122 0.785821 O\n0.046516 0.794878 0.214179 O\n",
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{
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"structure_string": "K12 Na12 N8 O32\n1.0\n7.104118 0.000000 0.000000\n0.000000 7.384121 0.000000\n0.000000 0.000000 16.320328\nK Na N O\n12 12 8 32\ndirect\n0.085191 0.206168 0.866996 K\n0.914809 0.793832 0.133004 K\n0.250000 0.500000 0.010730 K\n0.750000 0.500000 0.989270 K\n0.250000 0.000000 0.510730 K\n0.750000 0.000000 0.489270 K\n0.585191 0.293832 0.633004 K\n0.585191 0.206168 0.133004 K\n0.085191 0.293832 0.366996 K\n0.414809 0.706168 0.366996 K\n0.914809 0.706168 0.633004 K\n0.414809 0.793832 0.866996 K\n0.750000 0.500000 0.792916 Na\n0.250000 0.500000 0.530400 Na\n0.750000 0.000000 0.757882 Na\n0.750000 0.500000 0.257882 Na\n0.250000 0.500000 0.207084 Na\n0.250000 0.000000 0.242118 Na\n0.750000 0.500000 0.469600 Na\n0.750000 0.000000 0.292916 Na\n0.750000 0.000000 0.969600 Na\n0.250000 0.500000 0.742118 Na\n0.250000 0.000000 0.030400 Na\n0.250000 0.000000 0.707084 Na\n0.016617 0.240553 0.130166 N\n0.516617 0.240553 0.869834 N\n0.516617 0.259447 0.369834 N\n0.016617 0.259447 0.630166 N\n0.483383 0.759447 0.130166 N\n0.483383 0.740553 0.630166 N\n0.983383 0.759447 0.869834 N\n0.983383 0.740553 0.369834 N\n0.540094 0.578849 0.134904 O\n0.052381 0.644810 0.302556 O\n0.947619 0.144810 0.197444 O\n0.540094 0.921151 0.634904 O\n0.552381 0.855190 0.197444 O\n0.052381 0.855190 0.802556 O\n0.447619 0.144810 0.802556 O\n0.785197 0.769139 0.868886 O\n0.959906 0.421151 0.134904 O\n0.714803 0.230861 0.868886 O\n0.459906 0.421151 0.865096 O\n0.951107 0.164612 0.056532 O\n0.951107 0.335388 0.556532 O\n0.048893 0.664612 0.443468 O\n0.285197 0.730861 0.631114 O\n0.548893 0.664612 0.556532 O\n0.451107 0.335388 0.443468 O\n0.447619 0.355190 0.302556 O\n0.451107 0.164612 0.943468 O\n0.947619 0.355190 0.697444 O\n0.714803 0.269139 0.368886 O\n0.459906 0.078849 0.365096 O\n0.959906 0.078849 0.634904 O\n0.785197 0.730861 0.368886 O\n0.040094 0.921151 0.365096 O\n0.214803 0.269139 0.631114 O\n0.548893 0.835388 0.056532 O\n0.552381 0.644810 0.697444 O\n0.285197 0.769139 0.131114 O\n0.214803 0.230861 0.131114 O\n0.048893 0.835388 0.943468 O\n0.040094 0.578849 0.865096 O\n",
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"id": "mp-777735",
"created_at": "2022-09-04T14:47:14.246060Z",
"structure_string": "Li32 Ti5 Cr11 O48\n1.0\n5.062009 0.001495 0.004560\n2.526018 4.388270 0.000702\n-0.757185 1.356559 38.553264\nLi Ti Cr O\n32 5 11 48\ndirect\n0.087623 0.088963 0.250028 Li\n0.994901 0.499225 0.999916 Li\n0.060690 0.438065 0.187460 Li\n0.125181 0.379958 0.375222 Li\n0.186574 0.314638 0.562413 Li\n0.248910 0.249837 0.749896 Li\n0.312416 0.187795 0.937448 Li\n0.030228 0.791046 0.124842 Li\n0.375418 0.122282 0.125009 Li\n0.165592 0.656402 0.499830 Li\n0.279218 0.539855 0.875035 Li\n0.439071 0.059165 0.312668 Li\n0.499478 0.995579 0.499793 Li\n0.411952 0.409155 0.250109 Li\n0.530493 0.292682 0.624956 Li\n0.219604 0.958654 0.625245 Li\n0.340036 0.843376 0.999696 Li\n0.663987 0.157006 0.999944 Li\n0.788917 0.028810 0.375149 Li\n0.460643 0.717283 0.375299 Li\n0.585907 0.592185 0.749667 Li\n0.562266 0.937943 0.687550 Li\n0.720475 0.460051 0.125186 Li\n0.834481 0.346599 0.499691 Li\n0.624873 0.872200 0.875106 Li\n0.969520 0.213839 0.875340 Li\n0.686183 0.811715 0.062480 Li\n0.752490 0.753888 0.250067 Li\n0.812475 0.687432 0.437500 Li\n0.872979 0.621458 0.625054 Li\n0.939155 0.562629 0.812514 Li\n0.914928 0.908070 0.750088 Li\n0.357137 0.484679 0.062328 Ti\n0.599366 0.230943 0.812439 Ti\n0.400655 0.764860 0.187643 Ti\n0.767401 0.401195 0.312498 Ti\n0.855633 0.975922 0.562556 Ti\n0.019409 0.144914 0.062653 Cr\n0.141054 0.027950 0.437286 Cr\n0.105857 0.728338 0.312615 Cr\n0.221252 0.608586 0.687269 Cr\n0.483667 0.346948 0.437555 Cr\n0.271632 0.894292 0.812766 Cr\n0.727991 0.104369 0.187551 Cr\n0.519134 0.644935 0.562239 Cr\n0.640877 0.516419 0.937545 Cr\n0.902415 0.266385 0.687495 Cr\n0.982988 0.858737 0.937547 Cr\n0.092125 0.047496 0.340534 O\n0.047871 0.092776 0.159662 O\n0.075887 0.434389 0.283917 O\n0.188448 0.297917 0.658621 O\n0.052707 0.442035 0.090987 O\n0.175299 0.312324 0.466059 O\n0.302978 0.200176 0.841850 O\n0.318709 0.176406 0.034034 O\n0.449687 0.061986 0.408787 O\n0.066009 0.788497 0.215562 O\n0.433302 0.075757 0.216124 O\n0.195458 0.658522 0.590979 O\n0.333578 0.531475 0.965795 O\n0.031756 0.831252 0.034260 O\n0.161863 0.696413 0.409850 O\n0.285400 0.569702 0.783937 O\n0.206372 0.942082 0.715566 O\n0.186961 0.960432 0.534313 O\n0.290824 0.843359 0.909348 O\n0.435759 0.416284 0.340681 O\n0.571572 0.288465 0.714984 O\n0.416243 0.436232 0.159266 O\n0.533787 0.326339 0.534273 O\n0.656629 0.209445 0.909232 O\n0.344353 0.799196 0.091368 O\n0.462714 0.678135 0.465030 O\n0.583815 0.565396 0.840587 O\n0.432828 0.715615 0.283769 O\n0.553078 0.587222 0.659939 O\n0.707400 0.154906 0.090567 O\n0.808906 0.043809 0.465595 O\n0.788341 0.065820 0.284654 O\n0.716105 0.430961 0.216324 O\n0.836900 0.308202 0.590430 O\n0.968938 0.166283 0.965675 O\n0.675403 0.469012 0.033803 O\n0.815707 0.331013 0.409243 O\n0.567381 0.925994 0.783735 O\n0.935395 0.211552 0.784705 O\n0.550764 0.941394 0.591141 O\n0.680036 0.820339 0.965569 O\n0.696423 0.800411 0.158470 O\n0.823874 0.677623 0.533155 O\n0.944160 0.555719 0.909482 O\n0.799535 0.696228 0.341901 O\n0.936830 0.576005 0.716162 O\n0.950582 0.909459 0.840766 O\n0.918171 0.932686 0.659114 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Ti",
"density": 3.493305508071736,
"density_atomic": 0.11211261970106318,
"volume": 856.2818374592813,
"volume_molar": 5.371510161886701,
"formula_full": "Li32 Ti5 Cr11 O48",
"formula_reduced": "Li32Ti5Cr11O48",
"formula_anonymous": "A5B11C32D48",
"energy": -679.7373655700001,
"energy_per_atom": -7.080597558020834,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -624.77236557,
"band_gap": 0.8551000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0263362,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.305000Z",
"spacegroup": 1
}
]
}