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{
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{
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{
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{
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{
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{
"id": "mp-1196687",
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"structure_string": "Pr28 C28 Cl18\n1.0\n7.692640 0.000000 0.000000\n0.000000 29.934994 0.000000\n-1.655539 0.000000 6.710317\nPr C Cl\n28 28 18\ndirect\n0.602373 0.612799 0.021241 Pr\n0.602373 0.387201 0.521241 Pr\n0.229390 0.603853 0.280011 Pr\n0.229390 0.396147 0.780011 Pr\n0.595831 0.818739 0.507399 Pr\n0.595831 0.181261 0.007399 Pr\n0.527850 0.685432 0.515794 Pr\n0.527850 0.314568 0.015794 Pr\n0.152070 0.671234 0.792159 Pr\n0.152070 0.328766 0.292159 Pr\n0.305468 0.531194 0.782182 Pr\n0.305468 0.468806 0.282182 Pr\n0.680428 0.543865 0.510108 Pr\n0.680428 0.456135 0.010108 Pr\n0.669925 0.884766 0.992874 Pr\n0.669925 0.115234 0.492874 Pr\n0.295822 0.897979 0.257850 Pr\n0.295822 0.102021 0.757850 Pr\n0.220061 0.830083 0.769593 Pr\n0.220061 0.169917 0.269593 Pr\n0.372765 0.968409 0.752037 Pr\n0.372765 0.031591 0.252037 Pr\n0.743414 0.955252 0.478090 Pr\n0.743414 0.044748 0.978090 Pr\n0.148261 0.759323 0.288036 Pr\n0.148261 0.240677 0.788037 Pr\n0.522505 0.747604 0.013836 Pr\n0.522505 0.252396 0.513836 Pr\n0.357649 0.621335 0.677982 C\n0.357649 0.378665 0.177982 C\n0.420974 0.880064 0.659542 C\n0.420974 0.119936 0.159542 C\n0.426136 0.551274 0.174339 C\n0.426136 0.448726 0.674339 C\n0.541008 0.905962 0.597563 C\n0.541008 0.094038 0.097563 C\n0.347413 0.809418 0.168469 C\n0.347413 0.190582 0.668469 C\n0.465584 0.835423 0.105472 C\n0.465584 0.164577 0.605472 C\n0.399434 0.767027 0.622218 C\n0.399434 0.232973 0.122218 C\n0.497449 0.948836 0.142311 C\n0.497449 0.051164 0.642311 C\n0.534362 0.480416 0.626144 C\n0.534362 0.519584 0.126144 C\n0.404227 0.665215 0.126986 C\n0.404227 0.334785 0.626986 C\n0.294971 0.696619 0.175050 C\n0.294971 0.303381 0.675050 C\n0.478564 0.595384 0.621622 C\n0.478564 0.404616 0.121622 C\n0.601076 0.980669 0.089428 C\n0.601076 0.019331 0.589428 C\n0.292982 0.735759 0.674720 C\n0.292982 0.264241 0.174720 C\n0.794221 0.744395 0.399786 Cl\n0.794221 0.255605 0.899786 Cl\n0.039782 0.526981 0.396304 Cl\n0.039782 0.473019 0.896304 Cl\n0.864153 0.632164 0.408298 Cl\n0.864153 0.367836 0.908298 Cl\n0.969442 0.584117 0.890732 Cl\n0.969442 0.415883 0.390732 Cl\n0.860334 0.802526 0.899899 Cl\n0.860334 0.197474 0.399899 Cl\n0.031677 0.912591 0.865721 Cl\n0.031677 0.087409 0.365721 Cl\n0.792434 0.689962 0.904051 Cl\n0.792434 0.310038 0.404051 Cl\n0.096886 0.973395 0.365577 Cl\n0.096886 0.026605 0.865577 Cl\n0.946077 0.857676 0.381779 Cl\n0.946077 0.142324 0.881779 Cl\n",
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"id": "mp-1266176",
"created_at": "2022-09-04T14:47:30.701902Z",
"structure_string": "Zn6 Si8 Ni4 O28\n1.0\n3.776011 8.323089 0.000000\n-3.776011 8.323089 0.000000\n0.000000 5.291845 8.120738\nZn Si Ni O\n6 8 4 28\ndirect\n0.072123 0.263514 0.105286 Zn\n0.736486 0.927877 0.394714 Zn\n0.263514 0.072123 0.605286 Zn\n0.381481 0.618519 0.750000 Zn\n0.927877 0.736486 0.894714 Zn\n0.618519 0.381481 0.250000 Zn\n0.536562 0.098885 0.706321 Si\n0.098885 0.536562 0.206321 Si\n0.527551 0.232348 0.099721 Si\n0.232348 0.527551 0.599721 Si\n0.901115 0.463438 0.793679 Si\n0.472449 0.767652 0.900279 Si\n0.767652 0.472449 0.400279 Si\n0.463438 0.901115 0.293679 Si\n0.785010 0.214990 0.750000 Ni\n0.214990 0.785010 0.250000 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.841338 0.291835 0.332406 O\n0.975359 0.875481 0.417101 O\n0.459009 0.639134 0.091797 O\n0.875481 0.975359 0.917101 O\n0.240684 0.964958 0.314575 O\n0.052884 0.512291 0.621811 O\n0.639134 0.459008 0.591797 O\n0.035042 0.759316 0.185425 O\n0.947116 0.487709 0.378189 O\n0.633937 0.672583 0.270835 O\n0.024641 0.124519 0.582899 O\n0.759316 0.035042 0.685425 O\n0.487709 0.947116 0.878189 O\n0.291835 0.841338 0.832406 O\n0.672583 0.633937 0.770835 O\n0.964958 0.240684 0.814575 O\n0.907613 0.494273 0.941478 O\n0.366063 0.327417 0.729165 O\n0.505727 0.092387 0.558522 O\n0.327417 0.366063 0.229165 O\n0.512291 0.052884 0.121811 O\n0.124519 0.024641 0.082899 O\n0.494273 0.907613 0.441478 O\n0.540992 0.360866 0.908203 O\n0.092387 0.505727 0.058522 O\n0.360866 0.540991 0.408203 O\n0.708165 0.158662 0.167594 O\n0.158662 0.708165 0.667594 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Zn",
"Si",
"Ni",
"O"
],
"chemical_system": "Ni-O-Si-Zn",
"density": 4.228769561689604,
"density_atomic": 0.09011862308714126,
"volume": 510.438335875591,
"volume_molar": 6.682459799876016,
"formula_full": "Zn6 Si8 Ni4 O28",
"formula_reduced": "Zn3Si4(NiO7)2",
"formula_anonymous": "A2B3C4D14",
"energy": -317.43138913,
"energy_per_atom": -6.900682372391304,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -288.03138913,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0004285,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.239000Z",
"spacegroup": 15
}
]
}