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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": "V8 O12 F4\n1.0\n3.083850 -6.615369 0.000000\n3.083850 6.615369 0.000000\n0.000000 0.000000 6.379488\nV O F\n8 12 4\ndirect\n0.879860 0.627462 0.750000 V\n0.372538 0.120140 0.750000 V\n0.381611 0.618389 0.750000 V\n0.873067 0.126933 0.750000 V\n0.126933 0.873067 0.250000 V\n0.618389 0.381611 0.250000 V\n0.120140 0.372538 0.250000 V\n0.627462 0.879860 0.250000 V\n0.524911 0.475089 0.750000 O\n0.375318 0.126361 0.449494 O\n0.873639 0.624682 0.449494 O\n0.624682 0.873639 0.550506 O\n0.873639 0.624682 0.050506 O\n0.375318 0.126361 0.050506 O\n0.126361 0.375318 0.550506 O\n0.475089 0.524911 0.250000 O\n0.224094 0.775906 0.750000 O\n0.775906 0.224094 0.250000 O\n0.126361 0.375318 0.949494 O\n0.624682 0.873639 0.949494 O\n0.023735 0.976265 0.750000 F\n0.724135 0.275865 0.750000 F\n0.976265 0.023735 0.250000 F\n0.275865 0.724135 0.250000 F\n",
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{
"id": "mp-1182536",
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"structure_string": "Ca6 As4 O38\n1.0\n11.881052 0.358869 0.290287\n-4.198938 10.873517 -0.437259\n0.290679 -0.203975 6.080458\nCa As O\n6 4 38\ndirect\n0.825423 0.440327 0.677178 Ca\n0.174577 0.559673 0.322822 Ca\n0.882765 0.677618 0.191100 Ca\n0.117235 0.322382 0.808900 Ca\n0.849454 0.096114 0.484783 Ca\n0.150546 0.903886 0.515217 Ca\n0.731130 0.842057 0.742511 As\n0.268870 0.157943 0.257489 As\n0.910039 0.372192 0.202158 As\n0.089961 0.627808 0.797842 As\n0.811899 0.866358 0.040346 O\n0.188101 0.133642 0.959654 O\n0.871833 0.892661 0.566274 O\n0.128167 0.107339 0.433726 O\n0.659342 0.694705 0.747549 O\n0.340658 0.305295 0.252451 O\n0.578822 0.929629 0.111045 O\n0.421178 0.070371 0.888955 O\n0.056397 0.376486 0.157229 O\n0.943603 0.623514 0.842771 O\n0.922015 0.516321 0.325772 O\n0.077985 0.483679 0.674228 O\n0.837178 0.279688 0.411066 O\n0.162822 0.720312 0.588934 O\n0.834882 0.336610 0.965330 O\n0.165118 0.663390 0.034670 O\n0.568240 0.287691 0.632380 O\n0.431760 0.712309 0.367620 O\n0.685495 0.524943 0.388491 O\n0.314505 0.475057 0.611509 O\n0.698884 0.520250 0.021625 O\n0.301116 0.479750 0.978375 O\n0.941144 0.813569 0.527373 O\n0.058856 0.186431 0.472627 O\n0.061665 0.834866 0.193210 O\n0.938335 0.165134 0.806790 O\n0.868103 0.978388 0.116186 O\n0.131897 0.021612 0.883814 O\n0.686599 0.955785 0.672108 O\n0.313401 0.044215 0.327892 O\n0.639762 0.041200 0.172760 O\n0.360238 0.958800 0.827240 O\n0.583960 0.118258 0.212028 O\n0.416040 0.881742 0.787972 O\n0.529434 0.699610 0.319790 O\n0.470566 0.300390 0.680210 O\n0.643465 0.463577 0.200938 O\n0.356535 0.536423 0.799062 O\n",
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"id": "mp-1188531",
"created_at": "2022-09-04T14:39:09.503938Z",
"structure_string": "Zr10 Cu2 Pb6\n1.0\n4.401675 -7.623924 0.000000\n4.401675 7.623924 0.000000\n0.000000 0.000000 5.943100\nZr Cu Pb\n10 2 6\ndirect\n0.666667 0.333333 0.500000 Zr\n0.333333 0.666667 0.500000 Zr\n0.333333 0.666667 0.000000 Zr\n0.666667 0.333333 0.000000 Zr\n0.741405 0.741405 0.250000 Zr\n0.258595 0.000000 0.250000 Zr\n0.000000 0.258595 0.250000 Zr\n0.258595 0.258595 0.750000 Zr\n0.741405 0.000000 0.750000 Zr\n0.000000 0.741405 0.750000 Zr\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.386791 0.386791 0.250000 Pb\n0.613209 0.000000 0.250000 Pb\n0.000000 0.613209 0.250000 Pb\n0.613209 0.613209 0.750000 Pb\n0.386791 0.000000 0.750000 Pb\n0.000000 0.386791 0.750000 Pb\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Zr",
"Cu",
"Pb"
],
"chemical_system": "Cu-Pb-Zr",
"density": 9.50224901727844,
"density_atomic": 0.04512663395260878,
"volume": 398.87752361284674,
"volume_molar": 13.344981073315482,
"formula_full": "Zr10 Cu2 Pb6",
"formula_reduced": "Zr5CuPb3",
"formula_anonymous": "AB3C5",
"energy": -121.12639473,
"energy_per_atom": -6.729244151666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.12639473,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0089157,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.156000Z",
"spacegroup": 193
}
]
}