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"structure_string": "Li4 Cr5 Sb1 O12\n1.0\n5.171833 -0.004549 0.168669\n-2.600999 4.470198 0.168669\n0.328768 0.571085 10.224104\nLi Cr Sb O\n4 5 1 12\ndirect\n0.112211 0.450604 0.710706 Li\n0.549395 0.887789 0.289294 Li\n0.450604 0.112210 0.710706 Li\n0.887789 0.549395 0.289294 Li\n0.162251 0.837748 0.500000 Cr\n0.335123 0.664877 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.664877 0.335123 0.000000 Cr\n0.837748 0.162251 0.500000 Cr\n0.000000 0.000000 0.000000 Sb\n0.808177 0.461790 0.603110 O\n0.538209 0.191822 0.396890 O\n0.851644 0.851644 0.393881 O\n0.687103 0.687103 0.901030 O\n0.312896 0.312897 0.098970 O\n0.973971 0.634870 0.102151 O\n0.461790 0.808177 0.603110 O\n0.191822 0.538210 0.396890 O\n0.365129 0.026028 0.897849 O\n0.634870 0.973971 0.102151 O\n0.148355 0.148355 0.606119 O\n0.026029 0.365129 0.897849 O\n",
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"updated_at": "2022-09-04T14:37:09.197268Z",
"structure_string": "Na12 Mn2 O8\n1.0\n7.484752 0.000000 0.000000\n0.000000 7.484752 0.000000\n0.000000 0.000000 5.448262\nNa Mn O\n12 2 8\ndirect\n0.787844 0.787844 0.000000 Na\n0.712155 0.712155 0.500000 Na\n0.000000 0.500000 0.083177 Na\n0.000000 0.500000 0.583177 Na\n0.712155 0.287844 0.500000 Na\n0.287844 0.287844 0.500000 Na\n0.287844 0.712155 0.500000 Na\n0.787844 0.212156 0.000000 Na\n0.500000 0.000000 0.416823 Na\n0.500000 0.000000 0.916823 Na\n0.212156 0.787844 0.000000 Na\n0.212156 0.212156 0.000000 Na\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.747027 0.500000 0.815956 O\n0.500000 0.747027 0.184043 O\n0.247027 0.000000 0.684043 O\n0.752972 0.000000 0.684043 O\n0.500000 0.252973 0.184043 O\n0.000000 0.247027 0.315956 O\n0.252973 0.500000 0.815956 O\n0.000000 0.752972 0.315956 O\n",
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{
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"updated_at": "2022-09-04T14:37:08.549542Z",
"structure_string": "Dy4 Hf4 O14\n1.0\n6.414079 -0.000000 3.703170\n2.138026 6.047251 3.703170\n0.000000 -0.000000 7.406340\nDy Hf O\n4 4 14\ndirect\n0.500000 0.000000 0.500000 Dy\n0.000000 0.500000 0.500000 Dy\n0.500000 0.500000 -0.000000 Dy\n0.500000 0.500000 0.500000 Dy\n0.000000 0.500000 -0.000000 Hf\n0.000000 0.000000 0.500000 Hf\n0.000000 0.000000 0.000000 Hf\n0.500000 0.000000 -0.000000 Hf\n0.088373 0.661627 0.088373 O\n0.661628 0.088373 0.661627 O\n0.661628 0.088373 0.088373 O\n0.625001 0.625000 0.625000 O\n0.911628 0.338373 0.338373 O\n0.338373 0.911627 0.338372 O\n0.338373 0.338373 0.911627 O\n0.911628 0.911627 0.338372 O\n0.911628 0.338373 0.911627 O\n0.088373 0.661627 0.661627 O\n0.338373 0.911627 0.911627 O\n0.375000 0.375000 0.375000 O\n0.661628 0.661627 0.088372 O\n0.088373 0.088373 0.661627 O\n",
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"structure_string": "Al4 V2 Cl16\n1.0\n6.856994 0.000000 3.009971\n3.121018 8.420237 2.205451\n-0.079674 -0.081759 9.496923\nAl V Cl\n4 2 16\ndirect\n0.164960 0.644780 0.535508 Al\n0.345248 0.855221 0.964491 Al\n0.835040 0.355221 0.464492 Al\n0.654753 0.144779 0.035508 Al\n-0.009684 0.750000 0.250000 V\n0.009685 0.250000 0.750000 V\n0.163553 0.455171 0.721353 Cl\n0.852599 0.789890 0.529138 Cl\n0.702232 0.452831 0.688890 Cl\n0.659922 0.955171 0.221353 Cl\n0.147401 0.210110 0.470862 Cl\n0.340078 0.044829 0.778646 Cl\n0.843954 0.047169 0.811109 Cl\n0.828373 0.289890 0.029138 Cl\n0.297769 0.547170 0.311109 Cl\n0.655842 0.721853 0.948641 Cl\n0.156046 0.952831 0.188890 Cl\n0.171627 0.710110 0.970861 Cl\n0.673663 0.221853 0.448642 Cl\n0.326337 0.778147 0.551357 Cl\n0.344158 0.278147 0.051358 Cl\n0.836448 0.544830 0.278646 Cl\n",
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{
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"structure_string": "Sb8 I4 O10\n1.0\n5.221482 0.000000 0.000000\n0.000000 7.097452 -0.847746\n0.000000 -0.086095 13.697760\nSb I O\n8 4 10\ndirect\n0.625650 0.182005 0.297063 Sb\n0.125650 0.817995 0.202937 Sb\n0.374350 0.817995 0.702937 Sb\n0.874349 0.182006 0.797063 Sb\n0.721934 0.835467 0.447355 Sb\n0.221935 0.164533 0.052645 Sb\n0.278065 0.164533 0.552645 Sb\n0.778065 0.835468 0.947355 Sb\n0.788901 0.504632 0.620237 I\n0.288901 0.495369 0.879763 I\n0.711099 0.504631 0.120237 I\n0.211099 0.495369 0.379763 I\n0.500000 0.000000 0.000000 O\n0.505659 0.935626 0.582759 O\n0.005659 0.064375 0.917241 O\n0.494341 0.064375 0.417242 O\n0.994341 0.935625 0.082759 O\n0.838165 0.928755 0.290572 O\n0.338165 0.071245 0.209428 O\n0.161834 0.071246 0.709428 O\n0.661834 0.928755 0.790572 O\n0.000000 0.000000 0.500000 O\n",
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"structure_string": "Ca6 B4 O12\n1.0\n6.340843 -0.029365 0.471532\n0.435592 6.325931 0.471532\n-0.031603 -0.029365 6.358273\nCa B O\n6 4 12\ndirect\n0.608654 0.891345 0.249999 Ca\n0.891346 0.249999 0.608653 Ca\n0.391346 0.108653 0.750000 Ca\n0.750000 0.391345 0.108654 Ca\n0.108654 0.749999 0.391346 Ca\n0.250000 0.608653 0.891345 Ca\n0.382211 0.382210 0.382210 B\n0.117789 0.117789 0.117789 B\n0.882211 0.882209 0.882210 B\n0.617789 0.617788 0.617789 B\n0.781532 0.602092 0.462018 O\n0.462018 0.781531 0.602093 O\n0.602093 0.462017 0.781532 O\n0.718468 0.037980 0.897906 O\n0.102094 0.281531 0.962018 O\n0.962018 0.102092 0.281532 O\n0.537982 0.218467 0.397906 O\n0.397906 0.537981 0.218467 O\n0.218468 0.397906 0.537981 O\n0.897906 0.718467 0.037981 O\n0.037982 0.897906 0.718467 O\n0.281532 0.962018 0.102093 O\n",
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"structure_string": "Ca6 Cu2 Rh2 O12\n1.0\n6.477633 0.007741 -0.082879\n-0.147145 6.475966 -0.082879\n0.048371 0.049542 6.435624\nCa Cu Rh O\n6 2 2 12\ndirect\n0.614186 0.761763 0.876254 Ca\n0.761763 0.614186 0.376254 Ca\n0.100632 0.899369 0.749999 Ca\n0.385814 0.238237 0.123745 Ca\n0.899368 0.100631 0.250000 Ca\n0.238237 0.385814 0.623745 Ca\n0.307293 0.692707 0.250000 Cu\n0.692707 0.307293 0.749999 Cu\n0.500000 -0.000000 0.500000 Rh\n0.000000 0.500000 -0.000000 Rh\n0.603270 0.292579 0.455111 O\n0.530098 0.896920 0.206250 O\n0.208506 0.077413 0.432784 O\n0.103080 0.469902 0.293749 O\n0.396730 0.707422 0.544888 O\n0.791494 0.922588 0.567215 O\n0.077413 0.208506 0.932783 O\n0.922587 0.791494 0.067216 O\n0.469902 0.103080 0.793749 O\n0.292579 0.603270 0.955111 O\n0.707421 0.396730 0.044889 O\n0.896920 0.530098 0.706250 O\n",
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"structure_string": "Rh6 Se16\n1.0\n0.000000 6.038465 0.006282\n6.042754 0.000000 0.000000\n0.000000 -5.892413 -12.117721\nRh Se\n6 16\ndirect\n0.257545 0.985376 0.251013 Rh\n0.742455 0.014623 0.748987 Rh\n0.500000 0.000000 0.000000 Rh\n0.742455 0.485377 0.248987 Rh\n0.257545 0.514623 0.751013 Rh\n0.500000 0.500000 0.500000 Rh\n0.808576 0.875064 0.191353 Se\n0.824961 0.886762 0.939891 Se\n0.808576 0.624935 0.691352 Se\n0.824961 0.613237 0.439891 Se\n0.323865 0.619812 0.943603 Se\n0.308378 0.607929 0.187646 Se\n0.191423 0.375064 0.308648 Se\n0.676135 0.380187 0.056397 Se\n0.691622 0.392071 0.812354 Se\n0.308378 0.892070 0.687646 Se\n0.676136 0.119813 0.556397 Se\n0.175038 0.113237 0.060109 Se\n0.691622 0.107929 0.312354 Se\n0.191424 0.124936 0.808648 Se\n0.175039 0.386762 0.560109 Se\n0.323864 0.880187 0.443604 Se\n",
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"structure_string": "Tl12 S2 Br8\n1.0\n8.756490 0.000000 0.000000\n0.000000 8.756490 -0.000000\n0.000000 0.000000 9.393206\nTl S Br\n12 2 8\ndirect\n0.679711 0.886137 0.500000 Tl\n0.500000 0.500000 0.304835 Tl\n0.500000 0.500000 0.695165 Tl\n0.000000 0.000000 0.804835 Tl\n0.386137 0.179711 0.000000 Tl\n0.820289 0.386137 0.000000 Tl\n0.000000 0.000000 0.195165 Tl\n0.886137 0.320289 0.500000 Tl\n0.113863 0.679711 0.500000 Tl\n0.613863 0.820289 0.000000 Tl\n0.320289 0.113863 0.500000 Tl\n0.179711 0.613863 0.000000 Tl\n0.000000 0.000000 0.500000 S\n0.500000 0.500000 0.000000 S\n0.663230 0.163230 0.250000 Br\n0.163230 0.336770 0.750000 Br\n0.663230 0.163230 0.750000 Br\n0.336770 0.836770 0.750000 Br\n0.836770 0.663230 0.750000 Br\n0.836770 0.663230 0.250000 Br\n0.336770 0.836770 0.250000 Br\n0.163230 0.336770 0.250000 Br\n",
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"created_at": "2022-09-04T14:37:09.075041Z",
"updated_at": "2022-09-04T14:37:09.075062Z",
"structure_string": "Nb4 Pb4 O14\n1.0\n0.000000 5.422202 5.422202\n5.422202 0.000000 5.422202\n5.422202 5.422202 -0.000000\nNb Pb O\n4 4 14\ndirect\n0.500000 0.000000 0.500000 Nb\n0.500000 0.500000 0.000000 Nb\n0.000000 0.500000 0.500000 Nb\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Pb\n0.500000 0.000000 0.000000 Pb\n0.000000 0.500000 0.000000 Pb\n0.000000 0.000000 0.500000 Pb\n0.811431 0.438569 0.811431 O\n0.811431 0.811431 0.438569 O\n0.438569 0.438569 0.811431 O\n0.438569 0.811431 0.438569 O\n0.188570 0.561431 0.561431 O\n0.811431 0.438569 0.438569 O\n0.561431 0.188570 0.561431 O\n0.188570 0.561431 0.188570 O\n0.188570 0.188570 0.561431 O\n0.438569 0.811431 0.811431 O\n0.561431 0.188570 0.188570 O\n0.125000 0.125000 0.125000 O\n0.561431 0.561431 0.188570 O\n0.875000 0.875000 0.875000 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Nb",
"Pb",
"O"
],
"chemical_system": "Nb-O-Pb",
"density": 7.418723893731905,
"density_atomic": 0.06900262406193897,
"volume": 318.8284547012603,
"volume_molar": 8.727408329564877,
"formula_full": "Nb4 Pb4 O14",
"formula_reduced": "Nb2Pb2O7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 2.915603176363636,
"spacegroup": 227
}
]
}