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{
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"structure_string": "K4 Ga4 Cl16\n1.0\n7.280057 0.197054 0.000000\n-0.285398 9.551631 0.000000\n0.000000 0.000000 9.693759\nK Ga Cl\n4 4 16\ndirect\n0.319417 0.250676 0.750778 K\n0.180583 0.249324 0.250778 K\n0.680583 0.749323 0.249222 K\n0.819418 0.750676 0.749222 K\n0.749976 0.183406 0.000791 Ga\n0.250024 0.816593 0.999209 Ga\n0.249976 0.683406 0.499209 Ga\n0.750025 0.316593 0.500791 Ga\n0.833027 0.053593 0.178505 Cl\n0.666973 0.446406 0.678505 Cl\n0.166973 0.946406 0.821495 Cl\n0.333027 0.553593 0.321495 Cl\n0.333921 0.946286 0.176991 Cl\n0.989019 0.181623 0.545315 Cl\n0.510981 0.318376 0.045315 Cl\n0.009748 0.681849 0.043595 Cl\n0.490251 0.818150 0.543595 Cl\n-0.009749 0.318151 -0.043595 Cl\n0.509749 0.181849 0.456405 Cl\n0.833921 0.446286 0.323009 Cl\n0.666079 0.053714 0.823009 Cl\n0.166079 0.553714 0.676991 Cl\n0.489019 0.681623 0.954685 Cl\n0.010981 0.818376 0.454685 Cl\n",
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{
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"created_at": "2022-09-04T14:35:59.819125Z",
"updated_at": "2022-09-04T14:35:59.819153Z",
"structure_string": "Sn12 Te12 Ir8\n1.0\n9.491172 0.002070 0.007535\n0.007531 9.491169 0.007535\n0.002071 0.002070 9.491175\nSn Te Ir\n12 12 8\ndirect\n0.824097 0.340210 0.499673 Sn\n0.002060 0.676137 0.840676 Sn\n0.323862 0.159324 0.997940 Sn\n0.159324 0.997939 0.323862 Sn\n0.840676 0.002061 0.676138 Sn\n0.676137 0.840676 0.002060 Sn\n0.997939 0.323863 0.159324 Sn\n0.340210 0.499673 0.824097 Sn\n0.500327 0.175903 0.659790 Sn\n0.659789 0.500327 0.175903 Sn\n0.175903 0.659790 0.500327 Sn\n0.499673 0.824097 0.340210 Sn\n0.349971 0.497432 0.154016 Te\n0.000143 0.654226 0.150438 Te\n0.345773 0.849562 0.999857 Te\n0.849561 0.999857 0.345774 Te\n0.999857 0.345774 0.849562 Te\n0.497431 0.154016 0.349971 Te\n0.650029 0.502568 0.845984 Te\n0.154016 0.349971 0.497432 Te\n0.502568 0.845984 0.650029 Te\n0.654226 0.150438 0.000143 Te\n0.150438 0.000143 0.654227 Te\n0.845983 0.650029 0.502569 Te\n0.750125 0.750126 0.750126 Ir\n0.249032 0.248621 0.747592 Ir\n0.248621 0.747591 0.249032 Ir\n0.747591 0.249032 0.248622 Ir\n0.750968 0.751379 0.252409 Ir\n0.751378 0.252409 0.750969 Ir\n0.252409 0.750968 0.751379 Ir\n0.249874 0.249874 0.249875 Ir\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Sn",
"Te",
"Ir"
],
"chemical_system": "Ir-Sn-Te",
"density": 8.727106684075256,
"density_atomic": 0.03742748736630352,
"volume": 854.9865954616564,
"volume_molar": 16.090155080572725,
"formula_full": "Sn12 Te12 Ir8",
"formula_reduced": "Sn3Te3Ir2",
"formula_anonymous": "A2B3C3",
"energy_above_hull": 1.878323825,
"spacegroup": 148
},
{
"id": "jvasp-97394",
"created_at": "2022-09-04T14:36:03.062846Z",
"updated_at": "2022-09-04T14:36:03.062871Z",
"structure_string": "Cd8 Ge2 S12\n1.0\n6.882603 0.000000 2.072268\n3.146543 6.166499 2.015114\n0.002107 0.009160 12.458696\nCd Ge S\n8 2 12\ndirect\n0.286702 -0.000118 0.640081 Cd\n0.764728 0.242642 0.452932 Cd\n0.539698 0.742642 0.952932 Cd\n0.918433 0.679379 0.644085 Cd\n0.758103 0.179379 0.144085 Cd\n0.668458 0.258925 0.801259 Cd\n0.271358 0.758925 0.301258 Cd\n0.073335 0.499882 0.140081 Cd\n0.672489 0.802985 0.390355 Ge\n0.134171 0.302985 0.890355 Ge\n0.912636 0.043355 0.638259 S\n0.699533 0.835824 0.203649 S\n0.428288 0.133233 0.973901 S\n0.475189 0.128480 0.441167 S\n0.955164 0.628481 0.941167 S\n0.963557 0.098687 0.939839 S\n-0.002082 0.598687 0.439838 S\n0.011006 0.170210 0.258676 S\n0.560108 0.670210 0.758677 S\n0.260994 0.335824 0.703650 S\n0.464579 0.633233 0.473900 S\n0.405750 0.543355 0.138259 S\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Cd",
"Ge",
"S"
],
"chemical_system": "Cd-Ge-S",
"density": 4.489526204846787,
"density_atomic": 0.041613679295319436,
"volume": 528.6723109454656,
"volume_molar": 14.471541238309467,
"formula_full": "Cd8 Ge2 S12",
"formula_reduced": "Cd4GeS6",
"formula_anonymous": "AB4C6",
"energy_above_hull": 0.4478822681818181,
"spacegroup": 9
}
]
}