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{
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{
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{
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{
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{
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"structure_string": "Zr3 Cd3 C24 O48\n1.0\n4.578048 -7.929411 0.000000\n4.578048 7.929411 0.000000\n0.000000 0.000000 24.011934\nZr Cd C O\n3 3 24 48\ndirect\n0.500000 0.500000 0.666667 Zr\n0.500000 0.000000 0.000000 Zr\n0.000000 0.500000 0.333333 Zr\n0.000000 0.500000 0.833333 Cd\n0.500000 0.500000 0.166667 Cd\n0.500000 0.000000 0.500000 Cd\n0.321631 0.621690 0.748907 C\n0.378310 0.699941 0.082240 C\n0.300059 0.678369 0.415573 C\n0.321631 0.699941 0.917760 C\n0.378310 0.678369 0.584427 C\n0.300059 0.621690 0.251093 C\n0.207500 0.415040 0.747664 C\n0.584960 0.792460 0.080997 C\n0.207540 0.792500 0.414330 C\n0.207500 0.792460 0.919003 C\n0.584960 0.792500 0.585670 C\n0.207540 0.415040 0.252336 C\n0.792500 0.584960 0.747664 C\n0.415040 0.207540 0.080997 C\n0.792460 0.207500 0.414330 C\n0.792500 0.207540 0.919003 C\n0.415040 0.207500 0.585670 C\n0.792460 0.584960 0.252336 C\n0.678369 0.378310 0.748907 C\n0.621690 0.300059 0.082240 C\n0.699941 0.321631 0.415573 C\n0.678369 0.300059 0.917760 C\n0.621690 0.321631 0.584427 C\n0.699941 0.378310 0.251093 C\n0.453330 0.675008 0.719163 O\n0.324992 0.778322 0.052497 O\n0.221678 0.546670 0.385830 O\n0.453330 0.778322 0.947503 O\n0.324992 0.546670 0.614170 O\n0.221678 0.675008 0.280837 O\n0.268360 0.697439 0.777190 O\n0.302561 0.570920 0.110523 O\n0.429080 0.731640 0.443856 O\n0.268360 0.570920 0.889477 O\n0.302561 0.731640 0.556144 O\n0.429080 0.697439 0.222810 O\n0.919077 0.655071 0.777370 O\n0.344929 0.264007 0.110704 O\n0.735993 0.080923 0.444037 O\n0.919077 0.264007 0.889296 O\n0.344929 0.080923 0.555963 O\n0.735993 0.655071 0.222630 O\n0.267042 0.350687 0.714376 O\n0.649313 0.916355 0.047710 O\n0.083645 0.732958 0.381043 O\n0.267042 0.916355 0.952290 O\n0.649313 0.732958 0.618957 O\n0.083645 0.350687 0.285624 O\n0.080923 0.344929 0.777370 O\n0.655071 0.735993 0.110704 O\n0.264007 0.919077 0.444037 O\n0.080923 0.735993 0.889296 O\n0.655071 0.919077 0.555963 O\n0.264007 0.344929 0.222630 O\n0.546670 0.324992 0.719163 O\n0.675008 0.221678 0.052497 O\n0.778322 0.453330 0.385830 O\n0.546670 0.221678 0.947503 O\n0.675008 0.453330 0.614170 O\n0.778322 0.324992 0.280837 O\n0.731640 0.302561 0.777190 O\n0.697439 0.429080 0.110523 O\n0.570920 0.268360 0.443856 O\n0.731640 0.429080 0.889477 O\n0.697439 0.268360 0.556144 O\n0.570920 0.302561 0.222810 O\n0.732958 0.649313 0.714376 O\n0.350687 0.083645 0.047710 O\n0.916355 0.267042 0.381043 O\n0.732958 0.083645 0.952290 O\n0.350687 0.267042 0.618957 O\n0.916355 0.649313 0.285624 O\n",
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{
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],
"chemical_system": "Cu-Zr",
"density": 6.986658843223531,
"density_atomic": 0.04990794442827011,
"volume": 80.14756059025784,
"volume_molar": 12.066497286129035,
"formula_full": "Zr3 Cu1",
"formula_reduced": "Zr3Cu",
"formula_anonymous": "AB3",
"energy": -29.61058574,
"energy_per_atom": -7.402646435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.61058574,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010541,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.157000Z",
"spacegroup": 221
}
]
}