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{
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{
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{
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"structure_string": "Ba6 Ge6 O18\n1.0\n7.770673 0.000000 0.000000\n1.865787 8.991815 0.000000\n2.949811 3.626382 8.128887\nBa Ge O\n6 6 18\ndirect\n0.601743 0.012213 0.944621 Ba\n0.911401 0.444598 0.579796 Ba\n0.382199 0.562302 0.268118 Ba\n0.031709 0.652987 0.986398 Ba\n0.174993 0.238266 0.188455 Ba\n0.420437 0.803654 0.556650 Ba\n0.962589 0.923509 0.214607 Ge\n0.175672 0.079292 0.748844 Ge\n0.698756 0.570820 0.892773 Ge\n0.567198 0.150684 0.566535 Ge\n0.326107 0.384949 0.737846 Ge\n0.646290 0.215326 0.196617 Ge\n0.252754 0.539778 0.568603 O\n0.099802 0.478099 0.267929 O\n0.787596 0.779921 0.368204 O\n0.558860 0.399270 0.058094 O\n0.320445 0.181964 0.540795 O\n0.652872 0.714635 0.983580 O\n0.181669 0.886251 0.222355 O\n0.664870 0.279874 0.344730 O\n0.261933 0.875360 0.812057 O\n0.501400 0.070624 0.238705 O\n0.820214 0.810789 0.179833 O\n0.918163 0.479466 0.884047 O\n0.304101 0.446872 0.891921 O\n0.882164 0.130162 0.144048 O\n0.942367 0.108881 0.765650 O\n0.654910 0.634998 0.701215 O\n0.559294 0.314055 0.646907 O\n0.241095 0.178401 0.853867 O\n",
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{
"id": "mp-1206138",
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{
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"structure_string": "Cs4 Al4 Te12\n1.0\n14.135815 0.000000 0.000000\n0.000000 7.308163 0.000000\n0.000000 2.057246 8.038432\nCs Al Te\n4 4 12\ndirect\n0.580031 0.789992 0.744538 Cs\n0.080031 0.710008 0.255462 Cs\n0.419969 0.210008 0.255462 Cs\n0.919969 0.289992 0.744538 Cs\n0.726891 0.848853 0.179198 Al\n0.226891 0.651147 0.820802 Al\n0.273109 0.151147 0.820802 Al\n0.773109 0.348853 0.179198 Al\n0.679374 0.352083 0.455614 Te\n0.179374 0.147917 0.544386 Te\n0.320626 0.647917 0.544386 Te\n0.820626 0.852083 0.455614 Te\n0.830992 0.676400 0.995762 Te\n0.330992 0.823600 0.004238 Te\n0.169008 0.323600 0.004238 Te\n0.669008 0.176400 0.995762 Te\n0.570819 0.655309 0.281239 Te\n0.070819 0.844691 0.718761 Te\n0.429181 0.344691 0.718761 Te\n0.929181 0.155309 0.281239 Te\n",
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],
"chemical_system": "Ca-S-Sn",
"density": 3.5947575804452834,
"density_atomic": 0.04245015580450394,
"volume": 235.5703956907269,
"volume_molar": 14.186380817384551,
"formula_full": "Ca2 Sn2 S6",
"formula_reduced": "CaSnS3",
"formula_anonymous": "ABC3",
"energy": -48.77091551,
"energy_per_atom": -4.877091551,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.75291551,
"band_gap": 0.3979999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003806,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.971000Z",
"spacegroup": 167
}
]
}