# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ee42d910-8112-4804-ac78-1f56eefe7051/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for Cd2P3I / C2/c (15) / materials id 29244](https://mdr.nims.go.jp/datasets/d2e6b33d-3ca2-45c0-a398-8890982c02eb) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.102228350000000, -4.624681470000000, -0.006078230000000 ] # a - [ 4.102228350000000, 4.624681470000000, -0.006078230000000 ] # b - [ -1.242114330000000, 0.000000000000000, 7.356749390000000 ] # c points: - symbol: P # 1 coordinates: [ 0.196279320000000, 0.803720680000000, 0.750000000000000 ] mass: 30.973762 - symbol: P # 2 coordinates: [ 0.158975320000000, 0.067305360000000, 0.964080700000000 ] mass: 30.973762 - symbol: P # 3 coordinates: [ 0.067305360000000, 0.158975320000000, 0.464080700000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.803720680000000, 0.196279320000000, 0.250000000000000 ] mass: 30.973762 - symbol: P # 5 coordinates: [ 0.932694640000000, 0.841024680000000, 0.535919300000000 ] mass: 30.973762 - symbol: P # 6 coordinates: [ 0.841024680000000, 0.932694640000000, 0.035919300000000 ] mass: 30.973762 - symbol: Cd # 7 coordinates: [ 0.893286660000000, 0.604303700000000, 0.215310760000000 ] mass: 112.411000 - symbol: Cd # 8 coordinates: [ 0.395696300000000, 0.106713340000000, 0.284689240000000 ] mass: 112.411000 - symbol: Cd # 9 coordinates: [ 0.106713340000000, 0.395696300000000, 0.784689240000000 ] mass: 112.411000 - symbol: Cd # 10 coordinates: [ 0.604303700000000, 0.893286660000000, 0.715310760000000 ] mass: 112.411000 - symbol: I # 11 coordinates: [ 0.619866160000000, 0.380133840000000, 0.750000000000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.380133840000000, 0.619866160000000, 0.250000000000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.121915474459570, -0.108115554172426, 0.020584221352004 ] # a* - [ 0.121915474459570, 0.108115554172426, 0.020584221352004 ] # b* - [ 0.000201455902611, 0.000000000000000, 0.135963613579543 ] # c*unit_cell: lattice: - [ 8.204456700000000, 0.000000000000000, -0.012156460000000 ] # a - [ 0.000000000000000, 9.249362939999999, 0.000000000000000 ] # b - [ -1.242114330000000, 0.000000000000000, 7.356749390000000 ] # c points: - symbol: P # 1 coordinates: [ 0.000000000000000, 0.803720680000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.113140340000000, 0.954165020000000, 0.964080700000000 ] mass: 30.973762 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.113140340000000, 0.045834980000000, 0.464080700000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.000000000000000, 0.196279320000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 4 - symbol: P # 5 coordinates: [ 0.886859660000000, 0.954165020000000, 0.535919300000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.886859660000000, 0.045834980000000, 0.035919300000000 ] mass: 30.973762 reduced_to: 6 - symbol: P # 7 coordinates: [ 0.500000000000000, 0.303720680000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 8 coordinates: [ 0.613140340000000, 0.454165020000000, 0.964080700000000 ] mass: 30.973762 reduced_to: 2 - symbol: P # 9 coordinates: [ 0.613140340000000, 0.545834980000000, 0.464080700000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 10 coordinates: [ 0.500000000000000, 0.696279320000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 4 - symbol: P # 11 coordinates: [ 0.386859660000000, 0.454165020000000, 0.535919300000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 12 coordinates: [ 0.386859660000000, 0.545834980000000, 0.035919300000000 ] mass: 30.973762 reduced_to: 6 - symbol: Cd # 13 coordinates: [ 0.248795180000000, 0.355508520000000, 0.215310760000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.251204820000000, 0.855508520000000, 0.284689240000000 ] mass: 112.411000 reduced_to: 14 - symbol: Cd # 15 coordinates: [ 0.251204820000000, 0.144491480000000, 0.784689240000000 ] mass: 112.411000 reduced_to: 15 - symbol: Cd # 16 coordinates: [ 0.248795180000000, 0.644491480000000, 0.715310760000000 ] mass: 112.411000 reduced_to: 16 - symbol: Cd # 17 coordinates: [ 0.748795180000000, 0.855508520000000, 0.215310760000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 18 coordinates: [ 0.751204820000000, 0.355508520000000, 0.284689240000000 ] mass: 112.411000 reduced_to: 14 - symbol: Cd # 19 coordinates: [ 0.751204820000000, 0.644491480000000, 0.784689240000000 ] mass: 112.411000 reduced_to: 15 - symbol: Cd # 20 coordinates: [ 0.748795180000000, 0.144491480000000, 0.715310760000000 ] mass: 112.411000 reduced_to: 16 - symbol: I # 21 coordinates: [ 0.500000000000000, 0.880133840000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.500000000000000, 0.119866160000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.000000000000000, 0.380133840000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 24 coordinates: [ 0.000000000000000, 0.619866160000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 22supercell: lattice: - [ 16.408913399999999, 0.000000000000000, -0.024312920000000 ] # a - [ 0.000000000000000, 9.249362939999999, 0.000000000000000 ] # b - [ -2.484228660000000, 0.000000000000000, 14.713498780000000 ] # c points: - symbol: P # 1 coordinates: [ 0.000000000000000, 0.803720680000000, 0.375000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.500000000000000, 0.803720680000000, 0.375000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 3 coordinates: [ 0.000000000000000, 0.803720680000000, 0.875000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 4 coordinates: [ 0.500000000000000, 0.803720680000000, 0.875000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 5 coordinates: [ 0.056570170000000, 0.954165020000000, 0.482040350000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.556570170000000, 0.954165020000000, 0.482040350000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 7 coordinates: [ 0.056570170000000, 0.954165020000000, 0.982040350000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 8 coordinates: [ 0.556570170000000, 0.954165020000000, 0.982040350000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 9 coordinates: [ 0.056570170000000, 0.045834980000000, 0.232040350000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.556570170000000, 0.045834980000000, 0.232040350000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 11 coordinates: [ 0.056570170000000, 0.045834980000000, 0.732040350000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 12 coordinates: [ 0.556570170000000, 0.045834980000000, 0.732040350000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 13 coordinates: [ 0.000000000000000, 0.196279320000000, 0.125000000000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.500000000000000, 0.196279320000000, 0.125000000000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 15 coordinates: [ 0.000000000000000, 0.196279320000000, 0.625000000000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 16 coordinates: [ 0.500000000000000, 0.196279320000000, 0.625000000000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 17 coordinates: [ 0.443429830000000, 0.954165020000000, 0.267959650000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.943429830000000, 0.954165020000000, 0.267959650000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 19 coordinates: [ 0.443429830000000, 0.954165020000000, 0.767959650000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 20 coordinates: [ 0.943429830000000, 0.954165020000000, 0.767959650000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 21 coordinates: [ 0.443429830000000, 0.045834980000000, 0.017959650000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 22 coordinates: [ 0.943429830000000, 0.045834980000000, 0.017959650000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 23 coordinates: [ 0.443429830000000, 0.045834980000000, 0.517959650000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 24 coordinates: [ 0.943429830000000, 0.045834980000000, 0.517959650000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 25 coordinates: [ 0.250000000000000, 0.303720680000000, 0.375000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 26 coordinates: [ 0.750000000000000, 0.303720680000000, 0.375000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 27 coordinates: [ 0.250000000000000, 0.303720680000000, 0.875000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 28 coordinates: [ 0.750000000000000, 0.303720680000000, 0.875000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 29 coordinates: [ 0.306570170000000, 0.454165020000000, 0.482040350000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 30 coordinates: [ 0.806570170000000, 0.454165020000000, 0.482040350000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 31 coordinates: [ 0.306570170000000, 0.454165020000000, 0.982040350000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 32 coordinates: [ 0.806570170000000, 0.454165020000000, 0.982040350000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 33 coordinates: [ 0.306570170000000, 0.545834980000000, 0.232040350000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 34 coordinates: [ 0.806570170000000, 0.545834980000000, 0.232040350000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 35 coordinates: [ 0.306570170000000, 0.545834980000000, 0.732040350000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 36 coordinates: [ 0.806570170000000, 0.545834980000000, 0.732040350000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 37 coordinates: [ 0.250000000000000, 0.696279320000000, 0.125000000000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 38 coordinates: [ 0.750000000000000, 0.696279320000000, 0.125000000000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 39 coordinates: [ 0.250000000000000, 0.696279320000000, 0.625000000000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 40 coordinates: [ 0.750000000000000, 0.696279320000000, 0.625000000000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 41 coordinates: [ 0.193429830000000, 0.454165020000000, 0.267959650000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 42 coordinates: [ 0.693429830000000, 0.454165020000000, 0.267959650000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 43 coordinates: [ 0.193429830000000, 0.454165020000000, 0.767959650000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 44 coordinates: [ 0.693429830000000, 0.454165020000000, 0.767959650000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 45 coordinates: [ 0.193429830000000, 0.545834980000000, 0.017959650000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 46 coordinates: [ 0.693429830000000, 0.545834980000000, 0.017959650000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 47 coordinates: [ 0.193429830000000, 0.545834980000000, 0.517959650000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 48 coordinates: [ 0.693429830000000, 0.545834980000000, 0.517959650000000 ] mass: 30.973762 reduced_to: 21 - symbol: Cd # 49 coordinates: [ 0.124397590000000, 0.355508520000000, 0.107655380000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 50 coordinates: [ 0.624397590000000, 0.355508520000000, 0.107655380000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 51 coordinates: [ 0.124397590000000, 0.355508520000000, 0.607655380000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 52 coordinates: [ 0.624397590000000, 0.355508520000000, 0.607655380000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 53 coordinates: [ 0.125602410000000, 0.855508520000000, 0.142344620000000 ] mass: 112.411000 reduced_to: 53 - symbol: Cd # 54 coordinates: [ 0.625602410000000, 0.855508520000000, 0.142344620000000 ] mass: 112.411000 reduced_to: 53 - symbol: Cd # 55 coordinates: [ 0.125602410000000, 0.855508520000000, 0.642344620000000 ] mass: 112.411000 reduced_to: 53 - symbol: Cd # 56 coordinates: [ 0.625602410000000, 0.855508520000000, 0.642344620000000 ] mass: 112.411000 reduced_to: 53 - symbol: Cd # 57 coordinates: [ 0.125602410000000, 0.144491480000000, 0.392344620000000 ] mass: 112.411000 reduced_to: 57 - symbol: Cd # 58 coordinates: [ 0.625602410000000, 0.144491480000000, 0.392344620000000 ] mass: 112.411000 reduced_to: 57 - symbol: Cd # 59 coordinates: [ 0.125602410000000, 0.144491480000000, 0.892344620000000 ] mass: 112.411000 reduced_to: 57 - symbol: Cd # 60 coordinates: [ 0.625602410000000, 0.144491480000000, 0.892344620000000 ] mass: 112.411000 reduced_to: 57 - symbol: Cd # 61 coordinates: [ 0.124397590000000, 0.644491480000000, 0.357655380000000 ] mass: 112.411000 reduced_to: 61 - symbol: Cd # 62 coordinates: [ 0.624397590000000, 0.644491480000000, 0.357655380000000 ] mass: 112.411000 reduced_to: 61 - symbol: Cd # 63 coordinates: [ 0.124397590000000, 0.644491480000000, 0.857655380000000 ] mass: 112.411000 reduced_to: 61 - symbol: Cd # 64 coordinates: [ 0.624397590000000, 0.644491480000000, 0.857655380000000 ] mass: 112.411000 reduced_to: 61 - symbol: Cd # 65 coordinates: [ 0.374397590000000, 0.855508520000000, 0.107655380000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 66 coordinates: [ 0.874397590000000, 0.855508520000000, 0.107655380000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 67 coordinates: [ 0.374397590000000, 0.855508520000000, 0.607655380000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 68 coordinates: [ 0.874397590000000, 0.855508520000000, 0.607655380000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 69 coordinates: [ 0.375602410000000, 0.355508520000000, 0.142344620000000 ] mass: 112.411000 reduced_to: 53 - symbol: Cd # 70 coordinates: [ 0.875602410000000, 0.355508520000000, 0.142344620000000 ] mass: 112.411000 reduced_to: 53 - symbol: Cd # 71 coordinates: [ 0.375602410000000, 0.355508520000000, 0.642344620000000 ] mass: 112.411000 reduced_to: 53 - symbol: Cd # 72 coordinates: [ 0.875602410000000, 0.355508520000000, 0.642344620000000 ] mass: 112.411000 reduced_to: 53 - symbol: Cd # 73 coordinates: [ 0.375602410000000, 0.644491480000000, 0.392344620000000 ] mass: 112.411000 reduced_to: 57 - symbol: Cd # 74 coordinates: [ 0.875602410000000, 0.644491480000000, 0.392344620000000 ] mass: 112.411000 reduced_to: 57 - symbol: Cd # 75 coordinates: [ 0.375602410000000, 0.644491480000000, 0.892344620000000 ] mass: 112.411000 reduced_to: 57 - symbol: Cd # 76 coordinates: [ 0.875602410000000, 0.644491480000000, 0.892344620000000 ] mass: 112.411000 reduced_to: 57 - symbol: Cd # 77 coordinates: [ 0.374397590000000, 0.144491480000000, 0.357655380000000 ] mass: 112.411000 reduced_to: 61 - symbol: Cd # 78 coordinates: [ 0.874397590000000, 0.144491480000000, 0.357655380000000 ] mass: 112.411000 reduced_to: 61 - symbol: Cd # 79 coordinates: [ 0.374397590000000, 0.144491480000000, 0.857655380000000 ] mass: 112.411000 reduced_to: 61 - symbol: Cd # 80 coordinates: [ 0.874397590000000, 0.144491480000000, 0.857655380000000 ] mass: 112.411000 reduced_to: 61 - symbol: I # 81 coordinates: [ 0.250000000000000, 0.880133840000000, 0.375000000000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 82 coordinates: [ 0.750000000000000, 0.880133840000000, 0.375000000000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 83 coordinates: [ 0.250000000000000, 0.880133840000000, 0.875000000000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 84 coordinates: [ 0.750000000000000, 0.880133840000000, 0.875000000000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 85 coordinates: [ 0.250000000000000, 0.119866160000000, 0.125000000000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 86 coordinates: [ 0.750000000000000, 0.119866160000000, 0.125000000000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 87 coordinates: [ 0.250000000000000, 0.119866160000000, 0.625000000000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 88 coordinates: [ 0.750000000000000, 0.119866160000000, 0.625000000000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 89 coordinates: [ 0.000000000000000, 0.380133840000000, 0.375000000000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 90 coordinates: [ 0.500000000000000, 0.380133840000000, 0.375000000000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 91 coordinates: [ 0.000000000000000, 0.380133840000000, 0.875000000000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 92 coordinates: [ 0.500000000000000, 0.380133840000000, 0.875000000000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 93 coordinates: [ 0.000000000000000, 0.619866160000000, 0.125000000000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 94 coordinates: [ 0.500000000000000, 0.619866160000000, 0.125000000000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 95 coordinates: [ 0.000000000000000, 0.619866160000000, 0.625000000000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 96 coordinates: [ 0.500000000000000, 0.619866160000000, 0.625000000000000 ] mass: 126.904470 reduced_to: 85born_effective_charge:- # 1 (P) - [ -1.276969900000000, -0.000000000000000, 0.075147130000000 ] - [ 0.000000000000000, -0.714635580000000, -0.000000000000000 ] - [ 0.396720250000000, 0.000000000000000, -0.343910510000000 ]- # 2 (P) - [ -0.641221520000000, -0.309729020000000, -0.163684010000000 ] - [ -0.010162790000000, -1.002608860000000, 0.321477850000000 ] - [ -0.306461840000000, 0.165894670000000, -1.390766540000000 ]- # 3 (P) - [ -0.641221520000000, 0.309729020000000, -0.163684010000000 ] - [ 0.010162790000000, -1.002608860000000, -0.321477850000000 ] - [ -0.306461840000000, -0.165894670000000, -1.390766540000000 ]- # 4 (P) - [ -1.276969900000000, -0.000000000000000, 0.075147130000000 ] - [ 0.000000000000000, -0.714635580000000, -0.000000000000000 ] - [ 0.396720250000000, 0.000000000000000, -0.343910510000000 ]- # 5 (P) - [ -0.641221520000000, 0.309729020000000, -0.163684010000000 ] - [ 0.010162790000000, -1.002608860000000, -0.321477850000000 ] - [ -0.306461840000000, -0.165894670000000, -1.390766540000000 ]- # 6 (P) - [ -0.641221520000000, -0.309729020000000, -0.163684010000000 ] - [ -0.010162790000000, -1.002608860000000, 0.321477850000000 ] - [ -0.306461840000000, 0.165894670000000, -1.390766540000000 ]- # 7 (Cd) - [ 2.577052050000000, -0.027013100000000, 0.213724210000000 ] - [ 0.037449000000000, 2.552722660000000, 0.075385800000000 ] - [ 0.173101980000000, 0.012090740000000, 2.153238430000000 ]- # 8 (Cd) - [ 2.577052050000000, 0.027013100000000, 0.213724210000000 ] - [ -0.037449000000000, 2.552722660000000, -0.075385800000000 ] - [ 0.173101980000000, -0.012090740000000, 2.153238430000000 ]- # 9 (Cd) - [ 2.577052050000000, -0.027013100000000, 0.213724210000000 ] - [ 0.037449000000000, 2.552722660000000, 0.075385800000000 ] - [ 0.173101980000000, 0.012090740000000, 2.153238430000000 ]- # 10 (Cd) - [ 2.577052050000000, 0.027013100000000, 0.213724210000000 ] - [ -0.037449000000000, 2.552722660000000, -0.075385800000000 ] - [ 0.173101980000000, -0.012090740000000, 2.153238430000000 ]- # 11 (I) - [ -2.594691150000000, -0.000000000000000, -0.175227530000000 ] - [ 0.000000000000000, -2.385592040000000, 0.000000000000000 ] - [ -0.130000530000000, -0.000000000000000, -1.181033270000000 ]- # 12 (I) - [ -2.594691150000000, -0.000000000000000, -0.175227530000000 ] - [ 0.000000000000000, -2.385592040000000, 0.000000000000000 ] - [ -0.130000530000000, -0.000000000000000, -1.181033270000000 ]dielectric_constant: - [ 11.844370480000000, 0.000000000000000, 0.425992920000000 ] - [ 0.000000000000000, 11.033493640000000, 0.000000000000000 ] - 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