# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/62d4b5ca-5872-4d32-bf15-135a95a557eb/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 Cd2P3Cl / C2/c (15) / materials id 644431](https://mdr.nims.go.jp/datasets/a2e6d4b4-f169-4366-80d9-acad9ecd9995) ## 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: - [ 3.976519090000000, -4.479233750000000, -0.015428130000000 ] # a - [ 3.976519090000000, 4.479233750000000, -0.015428130000000 ] # b - [ -1.404441660000000, 0.000000000000000, 7.368123110000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.103439010000000, 0.411526730000000, 0.208827550000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.588473270000000, 0.896560990000000, 0.291172450000000 ] mass: 112.411000 - symbol: Cd # 3 coordinates: [ 0.896560990000000, 0.588473270000000, 0.791172450000000 ] mass: 112.411000 - symbol: Cd # 4 coordinates: [ 0.411526730000000, 0.103439010000000, 0.708827550000000 ] mass: 112.411000 - symbol: P # 5 coordinates: [ 0.664088430000000, 0.572187070000000, 0.468416420000000 ] mass: 30.973762 - symbol: P # 6 coordinates: [ 0.427812930000000, 0.335911570000000, 0.031583580000000 ] mass: 30.973762 - symbol: P # 7 coordinates: [ 0.335911570000000, 0.427812930000000, 0.531583580000000 ] mass: 30.973762 - symbol: P # 8 coordinates: [ 0.572187070000000, 0.664088430000000, 0.968416420000000 ] mass: 30.973762 - symbol: P # 9 coordinates: [ 0.697198850000000, 0.302801150000000, 0.250000000000000 ] mass: 30.973762 - symbol: P # 10 coordinates: [ 0.302801150000000, 0.697198850000000, 0.750000000000000 ] mass: 30.973762 - symbol: Cl # 11 coordinates: [ 0.134442550000000, 0.865557450000000, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.865557450000000, 0.134442550000000, 0.750000000000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.125831167510300, -0.111626235179175, 0.023984742266054 ] # a* - [ 0.125831167510300, 0.111626235179175, 0.023984742266054 ] # b* - [ 0.000526956344626, 0.000000000000000, 0.135820216967492 ] # c*unit_cell: lattice: - [ 7.953038180000000, 0.000000000000000, -0.030856260000000 ] # a - [ 0.000000000000000, 8.958467499999999, 0.000000000000000 ] # b - [ -1.404441660000000, 0.000000000000000, 7.368123110000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.257482870000000, 0.154043860000000, 0.208827550000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.742517130000000, 0.154043860000000, 0.291172450000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.742517130000000, 0.845956140000000, 0.791172450000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.257482870000000, 0.845956140000000, 0.708827550000000 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.757482870000000, 0.654043860000000, 0.208827550000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 6 coordinates: [ 0.242517130000000, 0.654043860000000, 0.291172450000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 7 coordinates: [ 0.242517130000000, 0.345956140000000, 0.791172450000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 8 coordinates: [ 0.757482870000000, 0.345956140000000, 0.708827550000000 ] mass: 112.411000 reduced_to: 4 - symbol: P # 9 coordinates: [ 0.618137750000000, 0.954049320000000, 0.468416420000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.381862250000000, 0.954049320000000, 0.031583580000000 ] mass: 30.973762 reduced_to: 10 - symbol: P # 11 coordinates: [ 0.381862250000000, 0.045950680000000, 0.531583580000000 ] mass: 30.973762 reduced_to: 11 - symbol: P # 12 coordinates: [ 0.618137750000000, 0.045950680000000, 0.968416420000000 ] mass: 30.973762 reduced_to: 12 - symbol: P # 13 coordinates: [ 0.500000000000000, 0.802801150000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.500000000000000, 0.197198850000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 14 - symbol: P # 15 coordinates: [ 0.118137750000000, 0.454049320000000, 0.468416420000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 16 coordinates: [ 0.881862250000000, 0.454049320000000, 0.031583580000000 ] mass: 30.973762 reduced_to: 10 - symbol: P # 17 coordinates: [ 0.881862250000000, 0.545950680000000, 0.531583580000000 ] mass: 30.973762 reduced_to: 11 - symbol: P # 18 coordinates: [ 0.118137750000000, 0.545950680000000, 0.968416420000000 ] mass: 30.973762 reduced_to: 12 - symbol: P # 19 coordinates: [ 0.000000000000000, 0.302801150000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 20 coordinates: [ 0.000000000000000, 0.697198850000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 14 - symbol: Cl # 21 coordinates: [ 0.500000000000000, 0.365557450000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.500000000000000, 0.634442550000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 23 coordinates: [ 0.000000000000000, 0.865557450000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 24 coordinates: [ 0.000000000000000, 0.134442550000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 22supercell: lattice: - [ 15.906076360000000, 0.000000000000000, -0.061712520000000 ] # a - [ 0.000000000000000, 8.958467499999999, 0.000000000000000 ] # b - [ -2.808883320000000, 0.000000000000000, 14.736246220000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.128741435000000, 0.154043860000000, 0.104413775000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.628741435000000, 0.154043860000000, 0.104413775000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 3 coordinates: [ 0.128741435000000, 0.154043860000000, 0.604413775000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 4 coordinates: [ 0.628741435000000, 0.154043860000000, 0.604413775000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 5 coordinates: [ 0.371258565000000, 0.154043860000000, 0.145586225000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.871258565000000, 0.154043860000000, 0.145586225000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 7 coordinates: [ 0.371258565000000, 0.154043860000000, 0.645586225000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 8 coordinates: [ 0.871258565000000, 0.154043860000000, 0.645586225000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 9 coordinates: [ 0.371258565000000, 0.845956140000000, 0.395586225000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.871258565000000, 0.845956140000000, 0.395586225000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 11 coordinates: [ 0.371258565000000, 0.845956140000000, 0.895586225000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 12 coordinates: [ 0.871258565000000, 0.845956140000000, 0.895586225000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 13 coordinates: [ 0.128741435000000, 0.845956140000000, 0.354413775000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.628741435000000, 0.845956140000000, 0.354413775000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 15 coordinates: [ 0.128741435000000, 0.845956140000000, 0.854413775000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 16 coordinates: [ 0.628741435000000, 0.845956140000000, 0.854413775000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 17 coordinates: [ 0.378741435000000, 0.654043860000000, 0.104413775000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 18 coordinates: [ 0.878741435000000, 0.654043860000000, 0.104413775000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 19 coordinates: [ 0.378741435000000, 0.654043860000000, 0.604413775000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 20 coordinates: [ 0.878741435000000, 0.654043860000000, 0.604413775000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 21 coordinates: [ 0.121258565000000, 0.654043860000000, 0.145586225000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 22 coordinates: [ 0.621258565000000, 0.654043860000000, 0.145586225000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 23 coordinates: [ 0.121258565000000, 0.654043860000000, 0.645586225000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 24 coordinates: [ 0.621258565000000, 0.654043860000000, 0.645586225000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 25 coordinates: [ 0.121258565000000, 0.345956140000000, 0.395586225000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 26 coordinates: [ 0.621258565000000, 0.345956140000000, 0.395586225000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 27 coordinates: [ 0.121258565000000, 0.345956140000000, 0.895586225000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 28 coordinates: [ 0.621258565000000, 0.345956140000000, 0.895586225000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 29 coordinates: [ 0.378741435000000, 0.345956140000000, 0.354413775000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 30 coordinates: [ 0.878741435000000, 0.345956140000000, 0.354413775000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 31 coordinates: [ 0.378741435000000, 0.345956140000000, 0.854413775000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 32 coordinates: [ 0.878741435000000, 0.345956140000000, 0.854413775000000 ] mass: 112.411000 reduced_to: 13 - symbol: P # 33 coordinates: [ 0.309068875000000, 0.954049320000000, 0.234208210000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 34 coordinates: [ 0.809068875000000, 0.954049320000000, 0.234208210000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 35 coordinates: [ 0.309068875000000, 0.954049320000000, 0.734208210000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 36 coordinates: [ 0.809068875000000, 0.954049320000000, 0.734208210000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 37 coordinates: [ 0.190931125000000, 0.954049320000000, 0.015791790000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 38 coordinates: [ 0.690931125000000, 0.954049320000000, 0.015791790000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 39 coordinates: [ 0.190931125000000, 0.954049320000000, 0.515791790000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 40 coordinates: [ 0.690931125000000, 0.954049320000000, 0.515791790000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 41 coordinates: [ 0.190931125000000, 0.045950680000000, 0.265791790000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 42 coordinates: [ 0.690931125000000, 0.045950680000000, 0.265791790000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 43 coordinates: [ 0.190931125000000, 0.045950680000000, 0.765791790000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 44 coordinates: [ 0.690931125000000, 0.045950680000000, 0.765791790000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 45 coordinates: [ 0.309068875000000, 0.045950680000000, 0.484208210000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 46 coordinates: [ 0.809068875000000, 0.045950680000000, 0.484208210000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 47 coordinates: [ 0.309068875000000, 0.045950680000000, 0.984208210000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 48 coordinates: [ 0.809068875000000, 0.045950680000000, 0.984208210000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 49 coordinates: [ 0.250000000000000, 0.802801150000000, 0.125000000000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 50 coordinates: [ 0.750000000000000, 0.802801150000000, 0.125000000000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 51 coordinates: [ 0.250000000000000, 0.802801150000000, 0.625000000000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 52 coordinates: [ 0.750000000000000, 0.802801150000000, 0.625000000000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 53 coordinates: [ 0.250000000000000, 0.197198850000000, 0.375000000000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 54 coordinates: [ 0.750000000000000, 0.197198850000000, 0.375000000000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 55 coordinates: [ 0.250000000000000, 0.197198850000000, 0.875000000000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 56 coordinates: [ 0.750000000000000, 0.197198850000000, 0.875000000000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 57 coordinates: [ 0.059068875000000, 0.454049320000000, 0.234208210000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 58 coordinates: [ 0.559068875000000, 0.454049320000000, 0.234208210000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 59 coordinates: [ 0.059068875000000, 0.454049320000000, 0.734208210000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 60 coordinates: [ 0.559068875000000, 0.454049320000000, 0.734208210000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 61 coordinates: [ 0.440931125000000, 0.454049320000000, 0.015791790000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 62 coordinates: [ 0.940931125000000, 0.454049320000000, 0.015791790000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 63 coordinates: [ 0.440931125000000, 0.454049320000000, 0.515791790000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 64 coordinates: [ 0.940931125000000, 0.454049320000000, 0.515791790000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 65 coordinates: [ 0.440931125000000, 0.545950680000000, 0.265791790000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 66 coordinates: [ 0.940931125000000, 0.545950680000000, 0.265791790000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 67 coordinates: [ 0.440931125000000, 0.545950680000000, 0.765791790000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 68 coordinates: [ 0.940931125000000, 0.545950680000000, 0.765791790000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 69 coordinates: [ 0.059068875000000, 0.545950680000000, 0.484208210000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 70 coordinates: [ 0.559068875000000, 0.545950680000000, 0.484208210000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 71 coordinates: [ 0.059068875000000, 0.545950680000000, 0.984208210000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 72 coordinates: [ 0.559068875000000, 0.545950680000000, 0.984208210000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 73 coordinates: [ 0.000000000000000, 0.302801150000000, 0.125000000000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 74 coordinates: [ 0.500000000000000, 0.302801150000000, 0.125000000000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 75 coordinates: [ 0.000000000000000, 0.302801150000000, 0.625000000000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 76 coordinates: [ 0.500000000000000, 0.302801150000000, 0.625000000000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 77 coordinates: [ 0.000000000000000, 0.697198850000000, 0.375000000000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 78 coordinates: [ 0.500000000000000, 0.697198850000000, 0.375000000000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 79 coordinates: [ 0.000000000000000, 0.697198850000000, 0.875000000000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 80 coordinates: [ 0.500000000000000, 0.697198850000000, 0.875000000000000 ] mass: 30.973762 reduced_to: 53 - symbol: Cl # 81 coordinates: [ 0.250000000000000, 0.365557450000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 82 coordinates: [ 0.750000000000000, 0.365557450000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 83 coordinates: [ 0.250000000000000, 0.365557450000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 84 coordinates: [ 0.750000000000000, 0.365557450000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 85 coordinates: [ 0.250000000000000, 0.634442550000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 86 coordinates: [ 0.750000000000000, 0.634442550000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 87 coordinates: [ 0.250000000000000, 0.634442550000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 88 coordinates: [ 0.750000000000000, 0.634442550000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 89 coordinates: [ 0.000000000000000, 0.865557450000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 90 coordinates: [ 0.500000000000000, 0.865557450000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 91 coordinates: [ 0.000000000000000, 0.865557450000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 92 coordinates: [ 0.500000000000000, 0.865557450000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 93 coordinates: [ 0.000000000000000, 0.134442550000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 94 coordinates: [ 0.500000000000000, 0.134442550000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 95 coordinates: [ 0.000000000000000, 0.134442550000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 96 coordinates: [ 0.500000000000000, 0.134442550000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 85born_effective_charge:- # 1 (Cd) - [ 2.118591600000000, -0.339898610000000, 0.093410540000000 ] - [ -0.397569430000000, 2.021182090000000, -0.137659530000000 ] - [ 0.048117810000000, -0.102967050000000, 2.088062320000000 ]- # 2 (Cd) - [ 2.118591600000000, 0.339898610000000, 0.093410540000000 ] - [ 0.397569430000000, 2.021182090000000, 0.137659530000000 ] - [ 0.048117810000000, 0.102967050000000, 2.088062320000000 ]- # 3 (Cd) - [ 2.118591600000000, -0.339898610000000, 0.093410540000000 ] - [ -0.397569430000000, 2.021182090000000, -0.137659530000000 ] - [ 0.048117810000000, -0.102967050000000, 2.088062320000000 ]- # 4 (Cd) - [ 2.118591600000000, 0.339898610000000, 0.093410540000000 ] - [ 0.397569430000000, 2.021182090000000, 0.137659530000000 ] - [ 0.048117810000000, 0.102967050000000, 2.088062320000000 ]- # 5 (P) - [ -0.567617700000000, -0.246721770000000, -0.118776000000000 ] - [ -0.076966620000000, -0.732216270000000, 0.361785220000000 ] - [ -0.330483790000000, 0.093422780000000, -1.348221800000000 ]- # 6 (P) - [ -0.567617700000000, 0.246721770000000, -0.118776000000000 ] - [ 0.076966620000000, -0.732216270000000, -0.361785220000000 ] - [ -0.330483790000000, -0.093422780000000, -1.348221800000000 ]- # 7 (P) - [ -0.567617700000000, -0.246721770000000, -0.118776000000000 ] - [ -0.076966620000000, -0.732216270000000, 0.361785220000000 ] - [ -0.330483790000000, 0.093422780000000, -1.348221800000000 ]- # 8 (P) - [ -0.567617700000000, 0.246721770000000, -0.118776000000000 ] - [ 0.076966620000000, -0.732216270000000, -0.361785220000000 ] - [ -0.330483790000000, -0.093422780000000, -1.348221800000000 ]- # 9 (P) - [ -0.816393520000000, -0.000000000000000, 0.271497030000000 ] - [ -0.000000000000000, -0.499295360000000, 0.000000000000000 ] - [ 0.642376810000000, 0.000000000000000, -0.205202990000000 ]- # 10 (P) - [ -0.816393520000000, -0.000000000000000, 0.271497030000000 ] - [ -0.000000000000000, -0.499295360000000, 0.000000000000000 ] - [ 0.642376810000000, 0.000000000000000, -0.205202990000000 ]- # 11 (Cl) - [ -2.285554290000000, -0.000000000000000, -0.220766110000000 ] - [ -0.000000000000000, -2.078636280000000, -0.000000000000000 ] - [ -0.077644840000000, 0.000000000000000, -1.274478040000000 ]- # 12 (Cl) - [ -2.285554290000000, -0.000000000000000, -0.220766110000000 ] - [ -0.000000000000000, -2.078636280000000, -0.000000000000000 ] - [ -0.077644840000000, 0.000000000000000, -1.274478040000000 ]dielectric_constant: - [ 8.502711290000001, 0.000000000000000, -0.095380780000000 ] - [ 0.000000000000000, 8.528947940000000, 0.000000000000000 ] - 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