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"structure_string": "Tl6 Cd4 I14\n1.0\n4.560960 0.000000 0.000000\n0.000000 13.699295 0.000000\n0.000000 0.000000 14.992255\nTl Cd I\n6 4 14\ndirect\n0.000000 0.888434 0.857155 Tl\n0.000000 0.388434 0.642845 Tl\n0.000000 0.611566 0.357155 Tl\n0.000000 0.500000 0.000000 Tl\n0.000000 0.000000 0.500000 Tl\n0.000000 0.111566 0.142845 Tl\n0.500000 0.230288 0.892041 Cd\n0.500000 0.769712 0.107959 Cd\n0.500000 0.269712 0.392041 Cd\n0.500000 0.730288 0.607959 Cd\n0.000000 0.847744 0.200186 I\n0.000000 0.347744 0.299814 I\n0.500000 0.571115 0.181204 I\n0.500000 0.428886 0.818796 I\n0.000000 0.152256 0.799814 I\n0.500000 0.071114 0.318796 I\n0.500000 0.798782 0.431550 I\n0.500000 0.201218 0.568449 I\n0.000000 0.652257 0.700186 I\n0.500000 0.701218 0.931550 I\n0.500000 0.000000 0.000000 I\n0.500000 0.500000 0.500000 I\n0.500000 0.928886 0.681203 I\n0.500000 0.298782 0.068450 I\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Tl",
"Cd",
"I"
],
"chemical_system": "Cd-I-Tl",
"density": 6.120328380737078,
"density_atomic": 0.025620629724231958,
"volume": 936.7451252496277,
"volume_molar": 23.505045835404534,
"formula_full": "Tl6 Cd4 I14",
"formula_reduced": "Tl3Cd2I7",
"formula_anonymous": "A2B3C7",
"energy_above_hull": 0.0,
"spacegroup": 55
},
{
"id": "jvasp-97695",
"created_at": "2022-09-04T14:35:41.336159Z",
"updated_at": "2022-09-04T14:35:41.336189Z",
"structure_string": "Na16 Ga8 S20\n1.0\n6.119590 0.000000 0.000000\n0.000000 7.973350 -0.171673\n0.000000 0.130092 19.845091\nNa Ga S\n16 8 20\ndirect\n0.743278 0.923083 0.956460 Na\n0.996037 0.114220 0.199732 Na\n0.496037 0.885780 0.300268 Na\n0.003963 0.885780 0.800268 Na\n0.503963 0.114220 0.699732 Na\n0.026223 0.656567 0.215701 Na\n0.973777 0.343432 0.784299 Na\n0.473777 0.656567 0.715701 Na\n0.526223 0.343432 0.284299 Na\n0.540068 0.404060 0.102953 Na\n0.959932 0.404060 0.602953 Na\n0.459932 0.595939 0.897047 Na\n0.756722 0.923083 0.456460 Na\n0.256722 0.076917 0.043541 Na\n0.243278 0.076917 0.543541 Na\n0.040068 0.595940 0.397047 Na\n0.913073 0.344879 0.963735 Ga\n0.933470 0.835057 0.635094 Ga\n0.566530 0.835057 0.135094 Ga\n0.066530 0.164943 0.364906 Ga\n0.413073 0.655121 0.536265 Ga\n0.086927 0.655121 0.036265 Ga\n0.586927 0.344879 0.463735 Ga\n0.433470 0.164943 0.864906 Ga\n0.488570 0.370401 0.791576 S\n0.522745 0.611834 0.424048 S\n0.977255 0.611833 0.924048 S\n0.477255 0.388166 0.575952 S\n0.011430 0.370401 0.291576 S\n0.511430 0.629599 0.208425 S\n0.975695 0.905756 0.326255 S\n0.475695 0.094243 0.173745 S\n0.022745 0.388166 0.075952 S\n0.024305 0.094243 0.673745 S\n0.940609 0.258846 0.470975 S\n0.440609 0.741154 0.029025 S\n0.059391 0.741154 0.529025 S\n0.559391 0.258846 0.970975 S\n0.931325 0.869093 0.097507 S\n0.431325 0.130907 0.402493 S\n0.068676 0.130907 0.902493 S\n0.568676 0.869093 0.597507 S\n0.524305 0.905756 0.826255 S\n0.988570 0.629599 0.708425 S\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Na",
"Ga",
"S"
],
"chemical_system": "Ga-Na-S",
"density": 2.686695601046245,
"density_atomic": 0.04543338906894579,
"volume": 968.4507561879083,
"volume_molar": 13.254879029300056,
"formula_full": "Na16 Ga8 S20",
"formula_reduced": "Na4Ga2S5",
"formula_anonymous": "A2B4C5",
"energy_above_hull": 0.5311164227272729,
"spacegroup": 14
}
]
}