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{
"id": "mp-998750",
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{
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{
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"structure_string": "Rb2 Sr2 Cl6\n1.0\n7.553902 -3.869244 0.000000\n7.553902 3.869244 0.000000\n5.572007 0.000000 6.401971\nRb Sr Cl\n2 2 6\ndirect\n0.859507 0.859507 0.859507 Rb\n0.140493 0.140493 0.140493 Rb\n0.656417 0.656417 0.656417 Sr\n0.343583 0.343583 0.343583 Sr\n0.703703 0.054561 0.467915 Cl\n0.467915 0.703703 0.054561 Cl\n0.054561 0.467915 0.703703 Cl\n0.296297 0.945439 0.532085 Cl\n0.945439 0.532085 0.296297 Cl\n0.532085 0.296297 0.945439 Cl\n",
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{
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"structure_string": "Tl8 Hg8 F24\n1.0\n6.379162 0.000000 0.000000\n0.000000 9.050819 0.000000\n0.000000 0.000000 13.144003\nTl Hg F\n8 8 24\ndirect\n0.258579 0.000000 0.881477 Tl\n0.758579 0.000000 0.618523 Tl\n0.741421 0.000000 0.118523 Tl\n0.241421 0.000000 0.381477 Tl\n0.251259 0.500000 0.872533 Tl\n0.751259 0.500000 0.627467 Tl\n0.748741 0.500000 0.127467 Tl\n0.248741 0.500000 0.372533 Tl\n0.744216 0.250023 0.874518 Hg\n0.244216 0.749977 0.625482 Hg\n0.255784 0.250023 0.125482 Hg\n0.755784 0.749977 0.374518 Hg\n0.255784 0.749977 0.125482 Hg\n0.755784 0.250023 0.374518 Hg\n0.744216 0.749977 0.874518 Hg\n0.244216 0.250023 0.625482 Hg\n0.710336 0.000000 0.829996 F\n0.210336 0.000000 0.670004 F\n0.289664 0.000000 0.170004 F\n0.789664 0.000000 0.329996 F\n0.697181 0.500000 0.916217 F\n0.197181 0.500000 0.583783 F\n0.302819 0.500000 0.083783 F\n0.802819 0.500000 0.416217 F\n0.958936 0.301084 0.739248 F\n0.458936 0.698916 0.760752 F\n0.041064 0.301084 0.260752 F\n0.541064 0.698916 0.239248 F\n0.041064 0.698916 0.260752 F\n0.541064 0.301084 0.239248 F\n0.958936 0.698916 0.739248 F\n0.458936 0.301084 0.760752 F\n0.000000 0.190940 0.500000 F\n0.500000 0.809060 0.000000 F\n0.000000 0.809060 0.500000 F\n0.500000 0.190940 0.000000 F\n0.000000 0.204262 0.000000 F\n0.500000 0.795738 0.500000 F\n0.000000 0.795738 0.000000 F\n0.500000 0.204262 0.500000 F\n",
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{
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"created_at": "2022-09-04T14:41:15.270284Z",
"structure_string": "Tl8 Cd8 F24\n1.0\n6.308393 0.000000 0.000000\n0.000000 8.877904 0.000000\n0.000000 0.000000 12.766733\nTl Cd F\n8 8 24\ndirect\n0.254262 0.000000 0.878880 Tl\n0.754262 0.000000 0.621120 Tl\n0.745738 0.000000 0.121120 Tl\n0.245738 0.000000 0.378880 Tl\n0.251732 0.500000 0.872039 Tl\n0.751732 0.500000 0.627961 Tl\n0.748268 0.500000 0.127961 Tl\n0.248268 0.500000 0.372039 Tl\n0.745277 0.250328 0.874976 Cd\n0.245277 0.749672 0.625024 Cd\n0.254723 0.250328 0.125024 Cd\n0.754723 0.749672 0.374976 Cd\n0.254723 0.749672 0.125024 Cd\n0.754723 0.250328 0.374976 Cd\n0.745277 0.749672 0.874976 Cd\n0.245277 0.250328 0.625024 Cd\n0.738939 0.000000 0.840887 F\n0.238939 0.000000 0.659113 F\n0.261061 0.000000 0.159113 F\n0.761061 0.000000 0.340887 F\n0.717929 0.500000 0.907677 F\n0.217929 0.500000 0.592323 F\n0.282071 0.500000 0.092323 F\n0.782071 0.500000 0.407677 F\n0.979093 0.287983 0.744528 F\n0.479093 0.712017 0.755472 F\n0.020907 0.287983 0.255472 F\n0.520907 0.712017 0.244528 F\n0.020907 0.712017 0.255472 F\n0.520907 0.287983 0.244528 F\n0.979093 0.712017 0.744528 F\n0.479093 0.287983 0.755472 F\n0.000000 0.204549 0.500000 F\n0.500000 0.795451 0.000000 F\n0.000000 0.795451 0.500000 F\n0.500000 0.204549 0.000000 F\n0.000000 0.218964 0.000000 F\n0.500000 0.781036 0.500000 F\n0.000000 0.781036 0.000000 F\n0.500000 0.218964 0.500000 F\n",
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{
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{
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{
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"structure_string": "Rb4 Sn4 Br12\n1.0\n4.553187 0.000000 0.000000\n0.000000 9.817902 0.000000\n0.000000 0.000000 16.570006\nRb Sn Br\n4 4 12\ndirect\n0.750000 0.581044 0.172317 Rb\n0.250000 0.418956 0.827683 Rb\n0.750000 0.081044 0.327683 Rb\n0.250000 0.918956 0.672317 Rb\n0.250000 0.663696 0.437945 Sn\n0.750000 0.336304 0.562055 Sn\n0.250000 0.163696 0.062055 Sn\n0.750000 0.836304 0.937945 Sn\n0.750000 0.837950 0.501722 Br\n0.250000 0.162050 0.498278 Br\n0.750000 0.337950 0.998278 Br\n0.250000 0.662050 0.001722 Br\n0.250000 0.523265 0.616544 Br\n0.750000 0.476735 0.383456 Br\n0.250000 0.023265 0.883456 Br\n0.750000 0.976735 0.116544 Br\n0.250000 0.797237 0.288268 Br\n0.750000 0.202763 0.711732 Br\n0.250000 0.297237 0.211732 Br\n0.750000 0.702763 0.788268 Br\n",
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{
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"volume": 112.12504313391082,
"volume_molar": 8.44040990591853,
"formula_full": "Nb4 C2 S2",
"formula_reduced": "Nb2CS",
"formula_anonymous": "ABC2",
"energy": -74.21469059,
"energy_per_atom": -9.27683632375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.20869059,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008149,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:42.762000Z",
"spacegroup": 194
}
]
}