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{
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{
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{
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"created_at": "2022-09-04T14:36:20.026290Z",
"updated_at": "2022-09-04T14:36:20.026325Z",
"structure_string": "K1 Tb3 F12\n1.0\n6.331063 0.097286 -2.216407\n-3.158789 5.487612 -2.216404\n-0.055258 -0.097287 6.707590\nTb K F\n3 1 12\ndirect\n0.750000 0.250000 0.500000 Tb\n0.500000 0.500000 0.000000 Tb\n0.249999 0.750000 0.500000 Tb\n0.000000 0.000000 0.000000 K\n0.398038 0.553600 0.299359 F\n0.553600 0.254240 0.155562 F\n0.098679 0.398037 0.844438 F\n0.254240 0.098679 0.700641 F\n0.044103 0.342880 0.386984 F\n0.342880 0.955896 0.298777 F\n0.657119 0.044103 0.701223 F\n0.955896 0.657120 0.613016 F\n0.745759 0.901321 0.299359 F\n0.901320 0.601962 0.155562 F\n0.446400 0.745760 0.844438 F\n0.601961 0.446400 0.700641 F\n",
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{
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"structure_string": "Lu2 Cl6 O24\n1.0\n7.259265 0.011940 5.713906\n2.780918 6.705489 5.713906\n0.017846 0.011940 9.238254\nLu Cl O\n2 6 24\ndirect\n0.558582 0.558581 0.558581 Lu\n0.058581 0.058581 0.058581 Lu\n0.344209 0.967729 0.688478 Cl\n0.688480 0.344208 0.967729 Cl\n0.967730 0.688479 0.344208 Cl\n0.467730 0.844208 0.188479 Cl\n0.188479 0.467729 0.844207 Cl\n0.844209 0.188479 0.467729 Cl\n0.582761 0.626236 0.252238 O\n0.082761 0.752238 0.126236 O\n0.752239 0.126236 0.082760 O\n0.126236 0.082760 0.752238 O\n0.891831 0.343313 0.418771 O\n0.343314 0.418771 0.891829 O\n0.418771 0.891830 0.343313 O\n0.918772 0.843313 0.391830 O\n0.882758 0.204558 0.279363 O\n0.951767 -0.005367 0.575278 O\n-0.005366 0.575278 0.951765 O\n0.575278 0.951766 -0.005367 O\n0.075278 0.494633 0.451766 O\n0.494634 0.451766 0.075278 O\n0.451767 0.075278 0.494633 O\n0.252239 0.582760 0.626235 O\n0.626237 0.252238 0.582760 O\n0.382758 0.779363 0.704557 O\n0.704559 0.382758 0.779362 O\n0.779364 0.704558 0.382757 O\n0.279363 0.882758 0.204558 O\n0.204558 0.279363 0.882757 O\n0.391831 0.918771 0.843313 O\n0.843314 0.391830 0.918770 O\n",
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"created_at": "2022-09-04T14:35:42.114665Z",
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"structure_string": "Rb12 Te4 O18\n1.0\n8.108549 -0.025343 -3.295481\n-1.816034 7.902609 -3.295481\n0.006766 0.008470 11.064184\nRb Te O\n12 4 18\ndirect\n0.704518 0.000686 0.969632 Rb\n0.299692 0.500990 0.024325 Rb\n0.499011 0.700309 0.475676 Rb\n0.905859 0.683529 0.763873 Rb\n0.316472 0.094142 0.736127 Rb\n0.094142 0.316471 0.236127 Rb\n0.683530 0.905858 0.263873 Rb\n-0.000686 0.295483 0.530368 Rb\n0.700309 0.499011 0.975676 Rb\n0.000687 0.704517 0.469632 Rb\n0.295483 -0.000686 0.030368 Rb\n0.500990 0.299692 0.524325 Rb\n0.854102 0.145899 0.750000 Te\n0.374254 0.625747 0.750000 Te\n0.625747 0.374253 0.250000 Te\n0.145899 0.854101 0.250000 Te\n0.776752 0.223248 0.250000 O\n0.371180 0.908502 0.286947 O\n0.261482 0.519092 0.539182 O\n0.519092 0.261482 0.039182 O\n0.738519 0.480909 0.460819 O\n0.331894 0.413344 0.755808 O\n0.586657 0.668107 0.744193 O\n0.668108 0.586657 0.244193 O\n0.413344 0.331893 0.255808 O\n0.114300 0.989492 0.409450 O\n0.010509 0.885701 0.090550 O\n0.885702 0.010509 0.590550 O\n0.989492 0.114299 0.909450 O\n0.908502 0.371180 0.786947 O\n0.628821 0.091499 0.713053 O\n0.091499 0.628821 0.213054 O\n0.480909 0.738519 0.960819 O\n0.223249 0.776752 0.750000 O\n",
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"structure_string": "Zn2 Fe2 F8\n1.0\n-5.079452 0.007154 0.148803\n-0.008020 -5.254197 -0.007406\n2.359142 2.616262 5.071554\nZn Fe F\n2 2 8\ndirect\n0.265343 0.221392 0.509496 Zn\n0.765408 0.788740 0.509546 Zn\n-0.014866 0.531051 0.018886 Fe\n0.485176 -0.011476 0.018949 Fe\n0.366411 0.824175 0.263992 F\n0.179851 0.547109 0.771155 F\n0.684621 0.203602 0.708390 F\n0.679921 0.724770 0.771248 F\n0.766978 0.424141 0.216134 F\n0.866431 0.940408 0.264019 F\n0.266979 0.292613 0.216120 F\n0.184656 0.005505 0.708446 F\n",
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"created_at": "2022-09-04T14:35:50.563660Z",
"updated_at": "2022-09-04T14:35:50.563682Z",
"structure_string": "Ca6 Cu2 Ir2 O12\n1.0\n6.485294 0.054493 -0.053550\n-0.056237 6.500554 -0.148005\n0.052963 0.039490 6.502146\nCa Cu Ir O\n6 2 2 12\ndirect\n0.749999 0.599347 0.400653 Ca\n0.249999 0.400652 0.599349 Ca\n0.618686 0.740838 0.888972 Ca\n0.881312 0.111028 0.259161 Ca\n0.381312 0.259160 0.111029 Ca\n0.118686 0.888971 0.740840 Ca\n0.249999 0.805871 0.194129 Cu\n0.749999 0.194128 0.805872 Cu\n-0.000000 0.500000 0.000000 Ir\n0.499999 -0.000000 0.500000 Ir\n0.067084 0.425878 0.292211 O\n0.432914 0.707789 0.574122 O\n0.706404 0.402310 0.035782 O\n0.793594 0.964218 0.597691 O\n0.293594 0.597689 0.964220 O\n0.546540 0.904760 0.205895 O\n0.046540 0.205894 0.904762 O\n0.453459 0.095238 0.794106 O\n0.953459 0.794105 0.095239 O\n0.567084 0.292210 0.425879 O\n0.206405 0.035781 0.402310 O\n0.932914 0.574121 0.707790 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Ca",
"Cu",
"Ir",
"O"
],
"chemical_system": "Ca-Cu-Ir-O",
"density": 5.716864971827528,
"density_atomic": 0.08023532137519705,
"volume": 274.1934552380419,
"volume_molar": 7.505598104155672,
"formula_full": "Ca6 Cu2 Ir2 O12",
"formula_reduced": "Ca3CuIrO6",
"formula_anonymous": "ABC3D6",
"energy_above_hull": 1.7139648918181818,
"spacegroup": 15
}
]
}