# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/be1149d3-7cb2-4112-bca0-b6596f35b3e4/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 Cs2H4Pt / P4_2/mnm (136) / materials id 643010](https://mdr.nims.go.jp/datasets/f3c10727-cee4-4207-a6c3-56c245c98508) ## 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: "P4_2/mnm" number: 136 Hall_symbol: "-P 4n 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.045263040000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.045263040000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.487575209999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 - symbol: H # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.305171910000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.805171910000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.694828090000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.194828090000000 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.306530950000000, 0.693469050000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.693469050000000, 0.306530950000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.193469050000000, 0.193469050000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.806530950000000, 0.806530950000000, 0.000000000000000 ] mass: 1.007940 - symbol: Pt # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 - symbol: Pt # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reciprocal_lattice: # without 2pi - [ 0.165418773903344, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.165418773903344, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.117819279977844 ] # c*unit_cell: lattice: - [ 6.045263040000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.045263040000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.487575209999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.305171910000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.805171910000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.694828090000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.194828090000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.306530950000000, 0.693469050000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.693469050000000, 0.306530950000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.193469050000000, 0.193469050000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.806530950000000, 0.806530950000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 12 - symbol: Pt # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 13 - symbol: Pt # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 14supercell: lattice: - [ 12.090526080000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.090526080000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.975150419999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.500000000000000, 0.750000000000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.500000000000000, 0.250000000000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.000000000000000, 0.750000000000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.500000000000000, 0.750000000000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 17 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.500000000000000, 0.250000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 19 coordinates: [ 0.000000000000000, 0.750000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 20 coordinates: [ 0.500000000000000, 0.750000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 22 coordinates: [ 0.500000000000000, 0.250000000000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 23 coordinates: [ 0.000000000000000, 0.750000000000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 24 coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 25 coordinates: [ 0.250000000000000, 0.000000000000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.750000000000000, 0.000000000000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 27 coordinates: [ 0.250000000000000, 0.500000000000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 29 coordinates: [ 0.250000000000000, 0.000000000000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 30 coordinates: [ 0.750000000000000, 0.000000000000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 31 coordinates: [ 0.250000000000000, 0.500000000000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 32 coordinates: [ 0.750000000000000, 0.500000000000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: H # 33 coordinates: [ 0.250000000000000, 0.250000000000000, 0.152585955000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.152585955000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.152585955000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 36 coordinates: [ 0.750000000000000, 0.750000000000000, 0.152585955000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 37 coordinates: [ 0.250000000000000, 0.250000000000000, 0.652585955000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 38 coordinates: [ 0.750000000000000, 0.250000000000000, 0.652585955000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 39 coordinates: [ 0.250000000000000, 0.750000000000000, 0.652585955000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 40 coordinates: [ 0.750000000000000, 0.750000000000000, 0.652585955000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.402585955000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 42 coordinates: [ 0.500000000000000, 0.000000000000000, 0.402585955000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.402585955000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.402585955000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.902585955000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.902585955000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.902585955000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.902585955000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 49 coordinates: [ 0.250000000000000, 0.250000000000000, 0.347414045000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 50 coordinates: [ 0.750000000000000, 0.250000000000000, 0.347414045000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 51 coordinates: [ 0.250000000000000, 0.750000000000000, 0.347414045000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 52 coordinates: [ 0.750000000000000, 0.750000000000000, 0.347414045000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 53 coordinates: [ 0.250000000000000, 0.250000000000000, 0.847414045000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 54 coordinates: [ 0.750000000000000, 0.250000000000000, 0.847414045000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 55 coordinates: [ 0.250000000000000, 0.750000000000000, 0.847414045000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 56 coordinates: [ 0.750000000000000, 0.750000000000000, 0.847414045000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.097414045000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.097414045000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.097414045000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.097414045000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.597414045000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.597414045000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.597414045000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.597414045000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 65 coordinates: [ 0.153265475000000, 0.346734525000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 66 coordinates: [ 0.653265475000000, 0.346734525000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 67 coordinates: [ 0.153265475000000, 0.846734525000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 68 coordinates: [ 0.653265475000000, 0.846734525000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 69 coordinates: [ 0.153265475000000, 0.346734525000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 70 coordinates: [ 0.653265475000000, 0.346734525000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 71 coordinates: [ 0.153265475000000, 0.846734525000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 72 coordinates: [ 0.653265475000000, 0.846734525000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 73 coordinates: [ 0.346734525000000, 0.153265475000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 74 coordinates: [ 0.846734525000000, 0.153265475000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 75 coordinates: [ 0.346734525000000, 0.653265475000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 76 coordinates: [ 0.846734525000000, 0.653265475000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 77 coordinates: [ 0.346734525000000, 0.153265475000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 78 coordinates: [ 0.846734525000000, 0.153265475000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 79 coordinates: [ 0.346734525000000, 0.653265475000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 80 coordinates: [ 0.846734525000000, 0.653265475000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 81 coordinates: [ 0.096734525000000, 0.096734525000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 82 coordinates: [ 0.596734525000000, 0.096734525000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 83 coordinates: [ 0.096734525000000, 0.596734525000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 84 coordinates: [ 0.596734525000000, 0.596734525000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 85 coordinates: [ 0.096734525000000, 0.096734525000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 86 coordinates: [ 0.596734525000000, 0.096734525000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 87 coordinates: [ 0.096734525000000, 0.596734525000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 88 coordinates: [ 0.596734525000000, 0.596734525000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 89 coordinates: [ 0.403265475000000, 0.403265475000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 90 coordinates: [ 0.903265475000000, 0.403265475000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 91 coordinates: [ 0.403265475000000, 0.903265475000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 92 coordinates: [ 0.903265475000000, 0.903265475000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 93 coordinates: [ 0.403265475000000, 0.403265475000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 94 coordinates: [ 0.903265475000000, 0.403265475000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 95 coordinates: [ 0.403265475000000, 0.903265475000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 96 coordinates: [ 0.903265475000000, 0.903265475000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 89 - symbol: Pt # 97 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 98 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 99 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 100 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 101 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 102 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 103 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 104 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 105 - symbol: Pt # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 105 - symbol: Pt # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 105 - symbol: Pt # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 105 - symbol: Pt # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 105 - symbol: Pt # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 105 - symbol: Pt # 111 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 105 - symbol: Pt # 112 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 105born_effective_charge:- # 1 (Cs) - [ 1.205023040000000, 0.012995900000000, 0.000000000000000 ] - [ -0.012995900000000, 1.205023030000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.116327070000000 ]- # 2 (Cs) - [ 1.205023040000000, -0.012995900000000, 0.000000000000000 ] - [ 0.012995900000000, 1.205023030000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.116327070000000 ]- # 3 (Cs) - [ 1.205023040000000, 0.012995900000000, 0.000000000000000 ] - [ -0.012995900000000, 1.205023030000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.116327070000000 ]- # 4 (Cs) - [ 1.205023040000000, -0.012995900000000, 0.000000000000000 ] - [ 0.012995900000000, 1.205023030000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.116327070000000 ]- # 5 (H) - [ -0.041582710000000, -0.075325570000000, 0.000000000000000 ] - [ -0.075325570000000, -0.041582710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.917159890000000 ]- # 6 (H) - [ -0.041582710000000, 0.075325570000000, 0.000000000000000 ] - [ 0.075325570000000, -0.041582710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.917159890000000 ]- # 7 (H) - [ -0.041582710000000, -0.075325570000000, 0.000000000000000 ] - [ -0.075325570000000, -0.041582710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.917159890000000 ]- # 8 (H) - [ -0.041582710000000, 0.075325570000000, 0.000000000000000 ] - [ 0.075325570000000, -0.041582710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.917159890000000 ]- # 9 (H) - [ -0.502740970000000, 0.397275100000000, 0.000000000000000 ] - [ 0.397275110000000, -0.502740970000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.043812210000000 ]- # 10 (H) - [ -0.502740970000000, 0.397275100000000, 0.000000000000000 ] - [ 0.397275110000000, -0.502740970000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.043812210000000 ]- # 11 (H) - [ -0.502740970000000, -0.397275110000000, 0.000000000000000 ] - [ -0.397275100000000, -0.502740970000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.043812210000000 ]- # 12 (H) - [ -0.502740970000000, -0.397275110000000, 0.000000000000000 ] - [ -0.397275100000000, -0.502740970000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.043812210000000 ]- # 13 (Pt) - [ -1.321398710000000, -0.825169030000000, 0.000000000000000 ] - [ -0.825169030000000, -1.321398710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.485958770000000 ]- # 14 (Pt) - [ -1.321398710000000, 0.825169030000000, 0.000000000000000 ] - [ 0.825169030000000, -1.321398710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.485958770000000 ]dielectric_constant: - [ 3.129196210000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.129196210000000, 0.000000000000000 ] - 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