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"structure_string": "Li3 Co3 Si3 O12\n1.0\n2.667442 -4.620146 -0.000000\n2.667442 4.620146 0.000000\n0.000000 0.000000 12.062891\nLi Co Si O\n3 3 3 12\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.333333 Li\n0.000000 0.000000 0.666667 Li\n-0.000000 0.500000 0.833333 Co\n0.500000 0.500000 0.166667 Co\n0.500000 -0.000000 0.500000 Co\n-0.000000 0.500000 0.333333 Si\n0.500000 0.500000 0.666667 Si\n0.500000 -0.000000 0.000000 Si\n0.814060 0.608901 0.259130 O\n0.794840 0.608901 0.740870 O\n0.391098 0.185939 0.074204 O\n0.391098 0.205159 0.592463 O\n0.608901 0.794840 0.592463 O\n0.205159 0.814061 0.925796 O\n0.205159 0.391098 0.740870 O\n0.185939 0.391098 0.259130 O\n0.794841 0.185939 0.925796 O\n0.185939 0.794841 0.407537 O\n0.608901 0.814060 0.074204 O\n0.814061 0.205159 0.407537 O\n",
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{
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"updated_at": "2022-09-04T14:37:56.848031Z",
"structure_string": "Bi4 Te4 I4 O12\n1.0\n7.100558 0.000000 0.000000\n0.000000 7.809202 -2.012399\n0.000000 0.032756 9.144858\nBi Te I O\n4 4 4 12\ndirect\n0.133426 0.672709 0.405855 Bi\n0.866574 0.327291 0.594146 Bi\n0.633426 0.827291 0.594145 Bi\n0.366574 0.172710 0.405855 Bi\n0.820261 0.993294 0.261175 Te\n0.179739 0.006706 0.738825 Te\n0.679739 0.493295 0.261175 Te\n0.320261 0.506706 0.738825 Te\n0.659710 0.145802 0.869862 I\n0.840291 0.645802 0.869862 I\n0.340290 0.854198 0.130138 I\n0.159710 0.354198 0.130138 I\n0.879710 0.770782 0.287116 O\n0.506705 0.375001 0.611034 O\n0.651691 0.031341 0.434773 O\n0.151690 0.468660 0.565227 O\n0.120290 0.229218 0.712885 O\n0.006705 0.124999 0.388967 O\n0.348310 0.968659 0.565227 O\n0.993296 0.875001 0.611034 O\n0.620290 0.270782 0.287116 O\n0.848310 0.531341 0.434773 O\n0.493296 0.624999 0.388966 O\n0.379710 0.729218 0.712884 O\n",
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{
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"created_at": "2022-09-04T14:37:40.058244Z",
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"structure_string": "K1 Al1 S2 O8\n1.0\n2.501893 -4.333405 -0.000000\n2.501893 4.333405 0.000000\n-0.000000 -0.000000 7.425868\nK Al S O\n1 1 2 8\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 Al\n0.333332 0.666667 0.278552 S\n0.666667 0.333332 0.721449 S\n0.172850 0.827031 0.346634 O\n0.654178 0.827148 0.346634 O\n0.172969 0.345821 0.346634 O\n0.345821 0.172969 0.653366 O\n0.666667 0.333332 0.916223 O\n0.333332 0.666667 0.083777 O\n0.827148 0.654178 0.653366 O\n0.827031 0.172850 0.653366 O\n",
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"structure_string": "Nb2 Bi2 Pb1 O9\n1.0\n3.922732 0.000580 -0.591131\n-0.089575 3.921709 -0.591131\n-0.087844 -0.089887 12.727893\nNb Bi Pb O\n2 2 1 9\ndirect\n0.411775 0.411774 0.823539 Nb\n0.588224 0.588225 0.176461 Nb\n0.200654 0.200654 0.401248 Bi\n0.799345 0.799345 0.598752 Bi\n0.000000 0.000000 0.000000 Pb\n0.080280 0.580268 0.160580 O\n0.419731 0.919718 0.839419 O\n0.919719 0.419731 0.839419 O\n0.580268 0.080281 0.160580 O\n0.249998 0.750002 0.500000 O\n0.499999 0.500000 0.000000 O\n0.664765 0.664766 0.329603 O\n0.335234 0.335233 0.670397 O\n0.750002 0.249998 0.500000 O\n",
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"structure_string": "C2 S4 N2 F10\n1.0\n4.780462 0.102294 -0.054660\n-0.092861 7.129852 -0.873470\n-0.000816 0.068553 7.747957\nC S N F\n2 4 2 10\ndirect\n0.627875 0.484337 0.219535 C\n0.372124 0.515661 0.780466 C\n0.110628 0.193191 0.771929 S\n0.889371 0.806808 0.228071 S\n0.473850 0.323886 0.293439 S\n0.526149 0.676113 0.706562 S\n0.746903 0.603461 0.145731 N\n0.253096 0.396538 0.854269 N\n0.048149 0.712872 0.383802 F\n0.969051 -0.003546 0.697964 F\n0.842639 0.235850 0.893392 F\n0.951850 0.287127 0.616198 F\n0.259918 0.087685 0.920157 F\n0.157360 0.764148 0.106608 F\n0.740081 0.912314 0.079843 F\n0.371566 0.136971 0.643484 F\n0.030948 0.003545 0.302036 F\n0.628433 0.863028 0.356517 F\n",
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"structure_string": "Tb2 Cu1 Ge4 O12\n1.0\n-4.955198 0.022558 0.011979\n1.628237 7.091567 -0.042566\n-0.408300 -3.169023 -7.317357\nTb Cu Ge O\n2 1 4 12\ndirect\n0.949821 0.767956 0.546860 Tb\n0.050179 0.232045 0.453140 Tb\n0.000000 0.000000 0.000000 Cu\n0.460221 0.833240 0.222588 Ge\n0.539779 0.166761 0.777412 Ge\n0.417938 0.617236 0.796283 Ge\n0.582062 0.382766 0.203718 Ge\n0.250361 0.988586 0.798519 O\n0.749809 0.771592 0.809733 O\n0.250191 0.228409 0.190267 O\n0.260017 0.690664 0.011207 O\n0.407462 0.342077 0.711405 O\n0.220295 0.578325 0.603987 O\n0.779705 0.421676 0.396014 O\n0.749639 0.011416 0.201482 O\n0.772942 0.065288 0.611191 O\n0.227058 0.934713 0.388810 O\n0.592538 0.657924 0.288596 O\n0.739983 0.309337 0.988794 O\n",
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"structure_string": "Rb2 Sn2 I2 O12\n1.0\n2.686736 -4.653563 0.000000\n2.686736 4.653563 0.000000\n0.000000 -0.000000 12.460027\nRb Sn I O\n2 2 2 12\ndirect\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Rb\n0.666668 0.333334 0.250000 Sn\n0.333334 0.666668 0.750000 Sn\n0.333334 0.666668 0.250000 I\n0.666668 0.333334 0.750000 I\n0.974893 0.369797 0.660766 O\n0.605097 0.630205 0.339234 O\n0.025109 0.630204 0.160766 O\n0.394904 0.025108 0.660766 O\n0.394905 0.369797 0.839234 O\n0.630204 0.025109 0.839234 O\n0.974893 0.605097 0.839234 O\n0.630205 0.605097 0.660766 O\n0.369797 0.394905 0.160766 O\n0.025108 0.394904 0.339234 O\n0.605097 0.974893 0.160766 O\n0.369797 0.974893 0.339234 O\n",
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"created_at": "2022-09-04T14:37:41.385096Z",
"updated_at": "2022-09-04T14:37:41.385129Z",
"structure_string": "Hg24 Bi4 Sb16 Br28\n1.0\n13.267156 0.000000 0.000000\n-0.000000 13.267156 -0.000000\n-0.000000 -0.000000 13.267156\nHg Bi Sb Br\n24 4 16 28\ndirect\n0.182630 0.299895 0.445272 Hg\n0.200105 0.945272 0.182630 Hg\n0.700105 0.945272 0.317370 Hg\n0.317370 0.799895 0.445272 Hg\n0.554728 0.682630 0.200105 Hg\n0.445272 0.317370 0.799895 Hg\n0.054728 0.817370 0.799895 Hg\n0.299895 0.054728 0.682630 Hg\n0.182630 0.200105 0.945272 Hg\n0.799895 0.445272 0.317370 Hg\n0.682630 0.299895 0.054728 Hg\n0.817370 0.799895 0.054728 Hg\n0.700105 0.554728 0.817370 Hg\n0.682630 0.200105 0.554728 Hg\n0.054728 0.682630 0.299895 Hg\n0.817370 0.700105 0.554728 Hg\n0.299895 0.445272 0.182630 Hg\n0.945272 0.182630 0.200105 Hg\n0.554728 0.817370 0.700105 Hg\n0.445272 0.182630 0.299895 Hg\n0.799895 0.054728 0.817370 Hg\n0.200105 0.554728 0.682630 Hg\n0.317370 0.700105 0.945272 Hg\n0.945272 0.317370 0.700105 Hg\n0.500000 0.000000 0.000000 Bi\n0.000000 0.000000 0.500000 Bi\n0.000000 0.500000 0.000000 Bi\n0.500000 0.500000 0.500000 Bi\n0.740161 0.759839 0.240161 Sb\n0.259839 0.259839 0.259839 Sb\n0.759839 0.259839 0.240161 Sb\n0.133969 0.133969 0.133969 Sb\n0.866032 0.866032 0.866032 Sb\n0.759839 0.240161 0.740161 Sb\n0.240161 0.740161 0.759839 Sb\n0.366032 0.633969 0.133969 Sb\n0.633969 0.133969 0.366032 Sb\n0.366032 0.866032 0.633969 Sb\n0.633969 0.366032 0.866032 Sb\n0.133969 0.366032 0.633969 Sb\n0.740161 0.740161 0.740161 Sb\n0.240161 0.759839 0.259839 Sb\n0.866032 0.633969 0.366032 Sb\n0.259839 0.240161 0.759839 Sb\n0.044555 0.055739 0.707534 Br\n0.292467 0.544555 0.444261 Br\n0.207534 0.044555 0.444261 Br\n0.207534 0.455445 0.944262 Br\n0.944262 0.292467 0.955445 Br\n0.955445 0.555739 0.792467 Br\n0.044555 0.444261 0.207534 Br\n0.555739 0.707534 0.455445 Br\n0.055739 0.792467 0.544555 Br\n0.792467 0.955445 0.555739 Br\n0.555739 0.792467 0.955445 Br\n0.792467 0.544555 0.055739 Br\n0.000000 0.500000 0.500000 Br\n0.055739 0.707534 0.044555 Br\n0.500000 0.000000 0.500000 Br\n0.944262 0.207534 0.455445 Br\n0.955445 0.944262 0.292467 Br\n0.292467 0.955445 0.944262 Br\n0.707534 0.044555 0.055739 Br\n0.455445 0.944262 0.207534 Br\n0.000000 0.000000 0.000000 Br\n0.544555 0.444261 0.292467 Br\n0.444261 0.207534 0.044555 Br\n0.544555 0.055739 0.792467 Br\n0.455445 0.555739 0.707534 Br\n0.707534 0.455445 0.555739 Br\n0.444261 0.292467 0.544555 Br\n0.500000 0.500000 0.000000 Br\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Hg",
"Bi",
"Sb",
"Br"
],
"chemical_system": "Bi-Br-Hg-Sb",
"density": 6.993819178326699,
"density_atomic": 0.030831807739451156,
"volume": 2335.2506803508527,
"volume_molar": 19.532233759664724,
"formula_full": "Hg24 Bi4 Sb16 Br28",
"formula_reduced": "Hg6BiSb4Br7",
"formula_anonymous": "AB4C6D7",
"energy_above_hull": 0.0,
"spacegroup": 205
}
]
}