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{
"id": "mp-776994",
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"structure_string": "Li9 Mn12 B12 O36\n1.0\n9.094379 0.000000 0.000000\n-4.541191 7.891521 0.000000\n-4.318115 -2.748486 10.463441\nLi Mn B O\n9 12 12 36\ndirect\n0.751714 0.973363 0.669085 Li\n0.058272 0.094720 0.173228 Li\n0.354940 0.748413 0.149020 Li\n0.322354 0.587951 0.910160 Li\n0.007024 0.435187 0.416266 Li\n0.709807 0.433993 0.159733 Li\n0.999048 0.919067 0.913526 Li\n0.336670 0.075038 0.419162 Li\n0.429728 0.295454 0.672629 Li\n0.691068 0.773753 0.133104 Mn\n0.324215 0.413605 0.385058 Mn\n0.658566 0.939169 0.887408 Mn\n0.018894 0.404173 0.128755 Mn\n0.057567 0.301365 0.636841 Mn\n0.330276 0.878841 0.624978 Mn\n0.653239 0.053926 0.382227 Mn\n0.940959 0.735736 0.381316 Mn\n0.932117 0.543108 0.881620 Mn\n0.370863 0.085118 0.133475 Mn\n0.728537 0.616277 0.625604 Mn\n0.324238 0.237489 0.880582 Mn\n0.352641 0.418774 0.114583 B\n0.383113 0.615919 0.622534 B\n0.979993 0.078998 0.377878 B\n0.277001 0.721787 0.365943 B\n0.694562 0.095697 0.124900 B\n0.005160 0.750975 0.116905 B\n0.997452 0.248123 0.876814 B\n0.281467 0.879794 0.868175 B\n0.052947 0.960680 0.640351 B\n0.637323 0.383293 0.374914 B\n0.684870 0.248394 0.635420 B\n0.641575 0.590621 0.875952 B\n0.843022 0.900524 0.336457 O\n0.417124 0.586467 0.102397 O\n0.225717 0.336918 0.166313 O\n0.547752 0.991529 0.156860 O\n0.444989 0.512816 0.597556 O\n0.145460 0.145183 0.365311 O\n0.415517 0.813459 0.329855 O\n0.583314 0.688264 0.914731 O\n0.504738 0.801144 0.656541 O\n0.172770 0.538161 0.333367 O\n0.783480 0.021904 0.093241 O\n0.048043 0.638113 0.071701 O\n0.203539 0.548261 0.609330 O\n0.942161 0.189596 0.429385 O\n0.227316 0.808272 0.432057 O\n0.145553 0.334758 0.843057 O\n0.754324 0.264238 0.121679 O\n0.093243 0.922528 0.109736 O\n0.409746 0.939957 0.813019 O\n0.903680 0.070587 0.863637 O\n0.874372 0.683008 0.166530 O\n0.197717 0.715117 0.882617 O\n0.770114 0.177028 0.598453 O\n0.794484 0.466017 0.351849 O\n0.095102 0.860347 0.583308 O\n0.943393 0.343034 0.926132 O\n0.248273 0.000570 0.913238 O\n0.791910 0.429719 0.697247 O\n0.516536 0.199973 0.337283 O\n0.416164 0.321349 0.072628 O\n0.596533 0.482333 0.432729 O\n0.883933 0.881093 0.643276 O\n0.498109 0.149032 0.609708 O\n0.802788 0.672801 0.851627 O\n0.549489 0.412665 0.859665 O\n0.187827 0.143366 0.689314 O\n",
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"formula_full": "Li9 Mn12 B12 O36",
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{
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"structure_string": "Cs4 Er12 Se20\n1.0\n4.124872 0.000000 0.000000\n0.000000 12.429911 0.000000\n0.000000 0.000000 22.130087\nCs Er Se\n4 12 20\ndirect\n0.250000 0.853372 0.092382 Cs\n0.750000 0.146628 0.907618 Cs\n0.750000 0.353372 0.407618 Cs\n0.250000 0.646628 0.592382 Cs\n0.750000 0.797022 0.825251 Er\n0.250000 0.202978 0.174749 Er\n0.250000 0.297022 0.674749 Er\n0.750000 0.702978 0.325251 Er\n0.250000 0.957111 0.697836 Er\n0.750000 0.042889 0.302164 Er\n0.750000 0.457111 0.802164 Er\n0.250000 0.542889 0.197836 Er\n0.750000 0.391873 0.054035 Er\n0.250000 0.608127 0.945965 Er\n0.250000 0.891873 0.445965 Er\n0.750000 0.108127 0.554035 Er\n0.250000 0.948433 0.568961 Se\n0.750000 0.051567 0.431039 Se\n0.750000 0.448433 0.931039 Se\n0.250000 0.551567 0.068961 Se\n0.750000 0.764023 0.952171 Se\n0.250000 0.235977 0.047829 Se\n0.250000 0.264023 0.547829 Se\n0.750000 0.735977 0.452171 Se\n0.250000 0.949111 0.825341 Se\n0.750000 0.050889 0.174659 Se\n0.750000 0.449111 0.674659 Se\n0.250000 0.550889 0.325341 Se\n0.750000 0.125992 0.684635 Se\n0.250000 0.874008 0.315365 Se\n0.250000 0.625992 0.815365 Se\n0.750000 0.374008 0.184635 Se\n0.750000 0.693473 0.197777 Se\n0.250000 0.306527 0.802223 Se\n0.250000 0.193473 0.302223 Se\n0.750000 0.806527 0.697777 Se\n",
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{
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"structure_string": "Sm4 Mo4 O14\n1.0\n0.000000 5.244082 5.244082\n5.244082 0.000000 5.244082\n5.244082 5.244082 0.000000\nSm Mo O\n4 4 14\ndirect\n0.625000 0.125000 0.125000 Sm\n0.125000 0.625000 0.125000 Sm\n0.125000 0.125000 0.625000 Sm\n0.125000 0.125000 0.125000 Sm\n0.125000 0.625000 0.625000 Mo\n0.625000 0.125000 0.625000 Mo\n0.625000 0.625000 0.125000 Mo\n0.625000 0.625000 0.625000 Mo\n0.741466 0.741466 0.258534 O\n0.258534 0.258534 0.741466 O\n0.741466 0.258534 0.741466 O\n0.258534 0.741466 0.258534 O\n0.258534 0.741466 0.741466 O\n0.741466 0.258534 0.258534 O\n0.508534 0.508534 0.991466 O\n0.991466 0.991466 0.508534 O\n0.508534 0.991466 0.508534 O\n0.991466 0.508534 0.991466 O\n0.991466 0.508534 0.508534 O\n0.508534 0.991466 0.991466 O\n0.500000 0.500000 0.500000 O\n0.750000 0.750000 0.750000 O\n",
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{
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"structure_string": "Tl1 Cd1 S2\n1.0\n1.971853 -3.415349 0.000000\n1.971853 3.415349 0.000000\n0.000000 0.000000 6.957617\nTl Cd S\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Tl\n0.000000 0.000000 0.000000 Cd\n0.666667 0.333333 0.778282 S\n0.333333 0.666667 0.221718 S\n",
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"structure_string": "Tb20 Co4 Bi8\n1.0\n8.057174 0.000000 0.000000\n0.000000 8.911182 0.000000\n0.000000 0.000000 12.426668\nTb Co Bi\n20 4 8\ndirect\n0.847390 0.750000 0.801663 Tb\n0.152610 0.250000 0.198337 Tb\n0.347390 0.250000 0.698337 Tb\n0.652610 0.750000 0.301663 Tb\n0.378692 0.750000 0.689745 Tb\n0.621308 0.250000 0.310255 Tb\n0.878692 0.250000 0.810255 Tb\n0.121308 0.750000 0.189745 Tb\n0.955746 0.750000 0.502427 Tb\n0.044254 0.250000 0.497573 Tb\n0.455746 0.250000 0.997573 Tb\n0.544254 0.750000 0.002427 Tb\n0.676233 0.033217 0.561994 Tb\n0.323767 0.966783 0.438006 Tb\n0.176233 0.966783 0.938006 Tb\n0.323767 0.533217 0.438006 Tb\n0.823767 0.033217 0.061994 Tb\n0.676233 0.466783 0.561994 Tb\n0.823767 0.466783 0.061994 Tb\n0.176233 0.533217 0.938006 Tb\n0.559736 0.750000 0.508411 Co\n0.440264 0.250000 0.491589 Co\n0.059736 0.250000 0.991589 Co\n0.940264 0.750000 0.008411 Co\n0.569865 0.492710 0.825808 Bi\n0.430135 0.507290 0.174192 Bi\n0.069865 0.507290 0.674192 Bi\n0.430135 0.992710 0.174192 Bi\n0.930135 0.492710 0.325808 Bi\n0.569865 0.007290 0.825808 Bi\n0.930135 0.007290 0.325808 Bi\n0.069865 0.992710 0.674192 Bi\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Tb",
"Co",
"Bi"
],
"chemical_system": "Bi-Co-Tb",
"density": 9.465853680971675,
"density_atomic": 0.035865527809426444,
"volume": 892.221638840333,
"volume_molar": 16.7908884319199,
"formula_full": "Tb20 Co4 Bi8",
"formula_reduced": "Tb5CoBi2",
"formula_anonymous": "AB2C5",
"energy": -170.01635126,
"energy_per_atom": -5.313010976875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.01635126,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.82e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.861000Z",
"spacegroup": 62
},
{
"id": "mp-1246532",
"created_at": "2022-09-04T14:44:13.458291Z",
"structure_string": "Bi4 C6 N12\n1.0\n10.720059 0.209320 0.128922\n2.052672 6.521224 0.000002\n-28.054788 8.830803 5.435551\nBi C N\n4 6 12\ndirect\n0.000005 0.999999 0.162324 Bi\n0.000003 0.999999 0.662323 Bi\n0.999995 0.000004 0.837694 Bi\n0.999998 0.999998 0.337695 Bi\n0.854247 0.715252 0.034759 C\n0.999993 0.715246 0.750007 C\n0.145749 0.569505 0.465258 C\n0.854256 0.430497 0.534762 C\n0.145757 0.284742 0.965260 C\n1.000000 0.284757 0.250009 C\n0.751234 0.814348 0.039648 N\n0.194252 0.620071 0.853987 N\n0.054455 0.565615 0.474053 N\n0.751232 0.434419 0.539647 N\n0.054455 0.379931 0.974053 N\n0.194251 0.185678 0.353986 N\n0.248772 0.185649 0.960372 N\n0.805743 0.379934 0.146030 N\n0.945545 0.434393 0.525965 N\n0.248774 0.565578 0.460373 N\n0.945543 0.620063 0.025965 N\n0.805744 0.814322 0.646031 N\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Bi",
"C",
"N"
],
"chemical_system": "Bi-C-N",
"density": 4.427545570458782,
"density_atomic": 0.05451269247452379,
"volume": 403.5757362431067,
"volume_molar": 11.047226777166463,
"formula_full": "Bi4 C6 N12",
"formula_reduced": "Bi2(CN2)3",
"formula_anonymous": "A2B3C6",
"energy": -170.25583077,
"energy_per_atom": -7.738901398636363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.92383077,
"band_gap": 1.9812,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.764000Z",
"spacegroup": 167
}
]
}