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{
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{
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"created_at": "2022-09-04T15:27:41.227632Z",
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"structure_string": "Zr6 Cd6 Rh12\n1.0\n4.584136 0.000000 0.000001\n0.000000 6.497872 0.000000\n0.000002 0.000000 13.754684\nCd Rh Zr\n6 12 6\ndirect\n0.000000 0.000000 0.000000 Cd\n0.499966 0.500001 0.166629 Cd\n0.000000 0.000000 0.333371 Cd\n0.500000 0.500001 0.500000 Cd\n0.000000 0.000000 0.666630 Cd\n0.500035 0.500001 0.833371 Cd\n0.500000 0.249994 0.000000 Rh\n0.500000 0.750006 0.000000 Rh\n0.000000 0.249979 0.166684 Rh\n0.000000 0.750022 0.166684 Rh\n0.499963 0.250022 0.333313 Rh\n0.499963 0.749978 0.333313 Rh\n0.000000 0.250006 0.500000 Rh\n0.000000 0.749993 0.500000 Rh\n0.500037 0.250022 0.666686 Rh\n0.500037 0.749978 0.666686 Rh\n0.000000 0.249979 0.833315 Rh\n0.000000 0.750022 0.833315 Rh\n0.000000 0.500001 0.000000 Zr\n0.499968 0.000000 0.166654 Zr\n0.000000 0.500001 0.333346 Zr\n0.500000 0.000000 0.500000 Zr\n0.000000 0.500001 0.666654 Zr\n0.500033 0.000000 0.833346 Zr\n",
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"structure_string": "Zr6 Cd6 Pd12\n1.0\n4.666494 0.000000 -0.000000\n0.000000 6.620352 0.000000\n-0.000000 0.000000 13.998322\nCd Pd Zr\n6 12 6\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500074 0.500001 0.166662 Cd\n0.000000 0.000000 0.333336 Cd\n0.500001 0.500001 0.500000 Cd\n0.000000 0.000000 0.666663 Cd\n0.499928 0.500001 0.833338 Cd\n0.500001 0.250080 0.000000 Pd\n0.500001 0.749921 0.000000 Pd\n0.000000 0.249967 0.166680 Pd\n0.000000 0.750033 0.166680 Pd\n0.500082 0.250034 0.333319 Pd\n0.500082 0.749966 0.333319 Pd\n0.000000 0.249919 0.500000 Pd\n0.000000 0.750081 0.500000 Pd\n0.499917 0.250034 0.666681 Pd\n0.499917 0.749966 0.666681 Pd\n0.000000 0.249967 0.833320 Pd\n0.000000 0.750033 0.833320 Pd\n0.000000 0.500001 0.000000 Zr\n0.500069 0.000000 0.166649 Zr\n0.000000 0.500001 0.333349 Zr\n0.500001 0.000000 0.500000 Zr\n0.000000 0.500001 0.666651 Zr\n0.499932 0.000000 0.833351 Zr\n",
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"created_at": "2022-09-04T15:30:56.414230Z",
"updated_at": "2022-09-04T15:30:56.414256Z",
"structure_string": "Zr6 Cd6 Ag2 F40\n1.0\n10.454870 -0.000024 0.000000\n-5.227456 9.054154 0.000000\n0.000000 0.000000 8.268121\nAg Cd F Zr\n2 6 40 6\ndirect\n0.000000 0.000000 0.250000 Ag\n0.000000 0.000000 0.750000 Ag\n0.729258 0.163092 0.250000 Cd\n0.433834 0.270749 0.250000 Cd\n0.836914 0.566169 0.250000 Cd\n0.163087 0.433831 0.750000 Cd\n0.566166 0.729251 0.750000 Cd\n0.270742 0.836908 0.750000 Cd\n0.000000 0.000000 0.000000 F\n0.574319 0.709114 0.008978 F\n0.134801 0.425687 0.008979 F\n0.290882 0.865189 0.008979 F\n0.234626 0.039152 0.250000 F\n0.475980 0.064763 0.250000 F\n0.960852 0.195474 0.250000 F\n0.220057 0.274295 0.250000 F\n0.666667 0.333335 0.250000 F\n0.935237 0.411215 0.250000 F\n0.588785 0.524024 0.250000 F\n0.365279 0.546402 0.250000 F\n0.181119 0.634722 0.250000 F\n0.804529 0.765380 0.250000 F\n0.054237 0.779947 0.250000 F\n0.453601 0.818877 0.250000 F\n0.725709 0.945767 0.250000 F\n0.134801 0.425687 0.491021 F\n0.290882 0.865189 0.491021 F\n0.574319 0.709114 0.491022 F\n0.000000 0.000000 0.500000 F\n0.425681 0.290886 0.508978 F\n0.709119 0.134811 0.508979 F\n0.865198 0.574313 0.508979 F\n0.274291 0.054233 0.750000 F\n0.546400 0.181123 0.750000 F\n0.945764 0.220053 0.750000 F\n0.195471 0.234620 0.750000 F\n0.818881 0.365277 0.750000 F\n0.634721 0.453598 0.750000 F\n0.411214 0.475976 0.750000 F\n0.064763 0.588785 0.750000 F\n0.333334 0.666665 0.750000 F\n0.779943 0.725705 0.750000 F\n0.039148 0.804526 0.750000 F\n0.524020 0.935237 0.750000 F\n0.765374 0.960848 0.750000 F\n0.709119 0.134811 0.991021 F\n0.865198 0.574313 0.991021 F\n0.425681 0.290886 0.991022 F\n0.134797 0.413249 0.250000 Zr\n0.586753 0.721551 0.250000 Zr\n0.278454 0.865206 0.250000 Zr\n0.721547 0.134794 0.750000 Zr\n0.413247 0.278449 0.750000 Zr\n0.865203 0.586751 0.750000 Zr\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Ag",
"Cd",
"F",
"Zr"
],
"chemical_system": "Ag-Cd-F-Zr",
"density": 4.662316649399269,
"density_atomic": 0.06899553676743264,
"volume": 782.6593216025119,
"volume_molar": 8.728304818178584,
"formula_full": "Zr6 Cd6 Ag2 F40",
"formula_reduced": "Zr3Cd3AgF20",
"formula_anonymous": "AB3C3D20",
"formation_energy": -3.19609556963415,
"spacegroup": 176
}
]
}