# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6dc104bc-0d30-42eb-97f0-f8bf4ecb6c39/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 Cs2Ti(AgS2)2 / P4_2/mcm (132) / materials id 10488](https://mdr.nims.go.jp/datasets/9c6ad0cc-bdbb-4b9c-9449-c603ae93d4bb) ## 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/mcm" number: 132 Hall_symbol: "-P 4c 2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.925598910000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.925598910000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.570485630000000 ] # c points: - symbol: S # 1 coordinates: [ 0.718261690000000, 0.718261690000000, 0.648829160000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.281738310000000, 0.281738310000000, 0.648829160000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.718261690000000, 0.718261690000000, 0.351170840000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.718261690000000, 0.281738310000000, 0.148829160000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.281738310000000, 0.718261690000000, 0.851170840000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.281738310000000, 0.281738310000000, 0.351170840000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.281738310000000, 0.718261690000000, 0.148829160000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.718261690000000, 0.281738310000000, 0.851170840000000 ] mass: 32.065000 - symbol: Ti # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 47.867000 - symbol: Ti # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 47.867000 - symbol: Ag # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 107.868200 - symbol: Ag # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 107.868200 - symbol: Ag # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 107.868200 - symbol: Ag # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 107.868200 - symbol: Cs # 15 coordinates: [ 0.768164210000000, 0.768164210000000, 0.000000000000000 ] mass: 132.905452 - symbol: Cs # 16 coordinates: [ 0.231835790000000, 0.768164210000000, 0.500000000000000 ] mass: 132.905452 - symbol: Cs # 17 coordinates: [ 0.768164210000000, 0.231835790000000, 0.500000000000000 ] mass: 132.905452 - symbol: Cs # 18 coordinates: [ 0.231835790000000, 0.231835790000000, 0.000000000000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.168759312803370, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.168759312803370, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.073689330453239 ] # c*unit_cell: lattice: - [ 5.925598910000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.925598910000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.570485630000000 ] # c points: - symbol: S # 1 coordinates: [ 0.718261690000000, 0.718261690000000, 0.648829160000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.281738310000000, 0.281738310000000, 0.648829160000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.718261690000000, 0.718261690000000, 0.351170840000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.718261690000000, 0.281738310000000, 0.148829160000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.281738310000000, 0.718261690000000, 0.851170840000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.281738310000000, 0.281738310000000, 0.351170840000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.281738310000000, 0.718261690000000, 0.148829160000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.718261690000000, 0.281738310000000, 0.851170840000000 ] mass: 32.065000 reduced_to: 8 - symbol: Ti # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 9 - symbol: Ti # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 10 - symbol: Ag # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 11 - symbol: Ag # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 12 - symbol: Ag # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 14 - symbol: Cs # 15 coordinates: [ 0.768164210000000, 0.768164210000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 16 coordinates: [ 0.231835790000000, 0.768164210000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 16 - symbol: Cs # 17 coordinates: [ 0.768164210000000, 0.231835790000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.231835790000000, 0.231835790000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 18supercell: lattice: - [ 11.851197819999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.851197819999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.570485630000000 ] # c points: - symbol: S # 1 coordinates: [ 0.359130845000000, 0.359130845000000, 0.648829160000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.859130845000000, 0.359130845000000, 0.648829160000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.359130845000000, 0.859130845000000, 0.648829160000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.859130845000000, 0.859130845000000, 0.648829160000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 5 coordinates: [ 0.140869155000000, 0.140869155000000, 0.648829160000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.640869155000000, 0.140869155000000, 0.648829160000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 7 coordinates: [ 0.140869155000000, 0.640869155000000, 0.648829160000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 8 coordinates: [ 0.640869155000000, 0.640869155000000, 0.648829160000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 9 coordinates: [ 0.359130845000000, 0.359130845000000, 0.351170840000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.859130845000000, 0.359130845000000, 0.351170840000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 11 coordinates: [ 0.359130845000000, 0.859130845000000, 0.351170840000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 12 coordinates: [ 0.859130845000000, 0.859130845000000, 0.351170840000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 13 coordinates: [ 0.359130845000000, 0.140869155000000, 0.148829160000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.859130845000000, 0.140869155000000, 0.148829160000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 15 coordinates: [ 0.359130845000000, 0.640869155000000, 0.148829160000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 16 coordinates: [ 0.859130845000000, 0.640869155000000, 0.148829160000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 17 coordinates: [ 0.140869155000000, 0.359130845000000, 0.851170840000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.640869155000000, 0.359130845000000, 0.851170840000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 19 coordinates: [ 0.140869155000000, 0.859130845000000, 0.851170840000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 20 coordinates: [ 0.640869155000000, 0.859130845000000, 0.851170840000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 21 coordinates: [ 0.140869155000000, 0.140869155000000, 0.351170840000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.640869155000000, 0.140869155000000, 0.351170840000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.140869155000000, 0.640869155000000, 0.351170840000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 24 coordinates: [ 0.640869155000000, 0.640869155000000, 0.351170840000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 25 coordinates: [ 0.140869155000000, 0.359130845000000, 0.148829160000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.640869155000000, 0.359130845000000, 0.148829160000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.140869155000000, 0.859130845000000, 0.148829160000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 28 coordinates: [ 0.640869155000000, 0.859130845000000, 0.148829160000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 29 coordinates: [ 0.359130845000000, 0.140869155000000, 0.851170840000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.859130845000000, 0.140869155000000, 0.851170840000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.359130845000000, 0.640869155000000, 0.851170840000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 32 coordinates: [ 0.859130845000000, 0.640869155000000, 0.851170840000000 ] mass: 32.065000 reduced_to: 29 - symbol: Ti # 33 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 33 - symbol: Ti # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 33 - symbol: Ti # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 33 - symbol: Ti # 36 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 33 - symbol: Ti # 37 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 37 - symbol: Ti # 38 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 37 - symbol: Ti # 39 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 37 - symbol: Ti # 40 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 37 - symbol: Ag # 41 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 41 - symbol: Ag # 42 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 41 - symbol: Ag # 43 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 41 - symbol: Ag # 44 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 41 - symbol: Ag # 45 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 45 - symbol: Ag # 46 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 45 - symbol: Ag # 47 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 45 - symbol: Ag # 48 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 45 - symbol: Ag # 49 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 50 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 51 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 52 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 53 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 53 - symbol: Ag # 54 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 53 - symbol: Ag # 55 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 53 - symbol: Ag # 56 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 53 - symbol: Cs # 57 coordinates: [ 0.384082105000000, 0.384082105000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 57 - symbol: Cs # 58 coordinates: [ 0.884082105000000, 0.384082105000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 57 - symbol: Cs # 59 coordinates: [ 0.384082105000000, 0.884082105000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 57 - symbol: Cs # 60 coordinates: [ 0.884082105000000, 0.884082105000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 57 - symbol: Cs # 61 coordinates: [ 0.115917895000000, 0.384082105000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 62 coordinates: [ 0.615917895000000, 0.384082105000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 63 coordinates: [ 0.115917895000000, 0.884082105000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 64 coordinates: [ 0.615917895000000, 0.884082105000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 65 coordinates: [ 0.384082105000000, 0.115917895000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 66 coordinates: [ 0.884082105000000, 0.115917895000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 67 coordinates: [ 0.384082105000000, 0.615917895000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 68 coordinates: [ 0.884082105000000, 0.615917895000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 69 coordinates: [ 0.115917895000000, 0.115917895000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 70 coordinates: [ 0.615917895000000, 0.115917895000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 71 coordinates: [ 0.115917895000000, 0.615917895000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 72 coordinates: [ 0.615917895000000, 0.615917895000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 69born_effective_charge:- # 1 (S) - [ -1.500269780000000, -0.273089600000000, 0.764771680000000 ] - [ -0.273089600000000, -1.500269780000000, 0.764771680000000 ] - [ 0.451814050000000, 0.451814050000000, -1.453352760000000 ]- # 2 (S) - [ -1.500269780000000, -0.273089600000000, -0.764771680000000 ] - [ -0.273089600000000, -1.500269780000000, -0.764771680000000 ] - [ -0.451814050000000, -0.451814050000000, -1.453352760000000 ]- # 3 (S) - [ -1.500269780000000, -0.273089600000000, -0.764771680000000 ] - [ -0.273089600000000, -1.500269780000000, -0.764771680000000 ] - [ -0.451814050000000, -0.451814050000000, -1.453352760000000 ]- # 4 (S) - [ -1.500269780000000, 0.273089600000000, 0.764771680000000 ] - [ 0.273089600000000, -1.500269780000000, -0.764771680000000 ] - [ 0.451814050000000, -0.451814050000000, -1.453352760000000 ]- # 5 (S) - [ -1.500269780000000, 0.273089600000000, 0.764771680000000 ] - [ 0.273089600000000, -1.500269780000000, -0.764771680000000 ] - [ 0.451814050000000, -0.451814050000000, -1.453352760000000 ]- # 6 (S) - [ -1.500269780000000, -0.273089600000000, 0.764771680000000 ] - [ -0.273089600000000, -1.500269780000000, 0.764771680000000 ] - [ 0.451814050000000, 0.451814050000000, -1.453352760000000 ]- # 7 (S) - [ -1.500269780000000, 0.273089600000000, -0.764771680000000 ] - [ 0.273089600000000, -1.500269780000000, 0.764771680000000 ] - [ -0.451814050000000, 0.451814050000000, -1.453352760000000 ]- # 8 (S) - [ -1.500269780000000, 0.273089600000000, -0.764771680000000 ] - [ 0.273089600000000, -1.500269780000000, 0.764771680000000 ] - [ -0.451814050000000, 0.451814050000000, -1.453352760000000 ]- # 9 (Ti) - [ 2.369942700000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.369942700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.421494100000000 ]- # 10 (Ti) - [ 2.369942700000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.369942700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.421494100000000 ]- # 11 (Ag) - [ 0.435078180000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.545916300000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.358921040000000 ]- # 12 (Ag) - [ 0.545916300000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.435078180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.358921040000000 ]- # 13 (Ag) - [ 0.435078180000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.545916300000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.358921040000000 ]- # 14 (Ag) - [ 0.545916300000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.435078180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.358921040000000 ]- # 15 (Cs) - [ 1.325070970000000, 0.006686030000000, 0.000000000000000 ] - [ 0.006686030000000, 1.325070970000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.837037430000000 ]- # 16 (Cs) - [ 1.325070970000000, -0.006686030000000, 0.000000000000000 ] - [ -0.006686030000000, 1.325070970000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.837037430000001 ]- # 17 (Cs) - [ 1.325070970000000, -0.006686030000000, 0.000000000000000 ] - [ -0.006686030000000, 1.325070970000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.837037430000001 ]- # 18 (Cs) - [ 1.325070970000000, 0.006686030000000, 0.000000000000000 ] - [ 0.006686030000000, 1.325070970000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.837037430000001 ]dielectric_constant: - [ 5.512590480000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.512590480000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.594878370000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0712975100000000, -0.0054011900000000, 0.0276687600000000 ] - [ 0.0014459700000000, 0.0008469000000000, -0.0010981200000000 ] - [ 0.0004110400000000, 0.0008475700000000, -0.0005631800000000 ] - [ 0.0010465900000000, 0.0004927900000000, -0.0008452700000000 ] - [ 0.0029030400000000, 0.0034734400000000, 0.0006803600000000 ] - [ 0.0023175800000000, -0.0025160800000000, 0.0001553200000000 ] - [ 0.0000628900000000, -0.0025025500000000, -0.0008989300000000 ] - [ -0.0003304200000000, -0.0002374900000000, -0.0003753200000000 ] - 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