# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0ccffdd9-4284-4ddc-b774-ab785447ca83/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 Cs2WS4 / Pnma (62) / materials id 17361](https://mdr.nims.go.jp/datasets/18d70618-b7f3-4642-8a35-2e77a4701327) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.064886380000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.150260820000000, 0.000000000000000 ] # b - 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symbol: S # 10 coordinates: [ 0.531933840000000, 0.750000000000000, 0.893300800000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.968066160000000, 0.250000000000000, 0.393300800000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.031933840000000, 0.750000000000000, 0.606699200000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.287896290000000, 0.750000000000000, 0.407759200000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.712103710000000, 0.250000000000000, 0.592240800000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.787896290000000, 0.750000000000000, 0.092240800000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.212103710000000, 0.250000000000000, 0.907759200000000 ] mass: 32.065000 - symbol: Cs # 17 coordinates: [ 0.344896250000000, 0.250000000000000, 0.397031450000000 ] mass: 132.905452 - symbol: Cs # 18 coordinates: [ 0.655103750000000, 0.750000000000000, 0.602968550000000 ] mass: 132.905452 - symbol: Cs # 19 coordinates: [ 0.844896250000000, 0.250000000000000, 0.102968550000000 ] mass: 132.905452 - symbol: Cs # 20 coordinates: [ 0.155103750000000, 0.750000000000000, 0.897031450000000 ] mass: 132.905452 - symbol: Cs # 21 coordinates: [ 0.036842360000000, 0.250000000000000, 0.668637600000000 ] mass: 132.905452 - symbol: Cs # 22 coordinates: [ 0.963157640000000, 0.750000000000000, 0.331362400000000 ] mass: 132.905452 - symbol: Cs # 23 coordinates: [ 0.536842360000000, 0.250000000000000, 0.831362400000000 ] mass: 132.905452 - symbol: Cs # 24 coordinates: [ 0.463157640000000, 0.750000000000000, 0.168637600000000 ] mass: 132.905452 - symbol: W # 25 coordinates: [ 0.252741470000000, 0.250000000000000, 0.077513920000000 ] mass: 183.840000 - symbol: W # 26 coordinates: [ 0.747258530000000, 0.750000000000000, 0.922486080000000 ] mass: 183.840000 - symbol: W # 27 coordinates: [ 0.752741470000000, 0.250000000000000, 0.422486080000000 ] mass: 183.840000 - symbol: W # 28 coordinates: [ 0.247258530000000, 0.750000000000000, 0.577513920000000 ] mass: 183.840000 reciprocal_lattice: # without 2pi - 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symbol: Cs # 66 coordinates: [ 0.672448125000000, 0.125000000000000, 0.397031450000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 67 coordinates: [ 0.172448125000000, 0.625000000000000, 0.397031450000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 68 coordinates: [ 0.672448125000000, 0.625000000000000, 0.397031450000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 69 coordinates: [ 0.327551875000000, 0.375000000000000, 0.602968550000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 70 coordinates: [ 0.827551875000000, 0.375000000000000, 0.602968550000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 71 coordinates: [ 0.327551875000000, 0.875000000000000, 0.602968550000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 72 coordinates: [ 0.827551875000000, 0.875000000000000, 0.602968550000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 73 coordinates: [ 0.422448125000000, 0.125000000000000, 0.102968550000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 74 coordinates: [ 0.922448125000000, 0.125000000000000, 0.102968550000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 75 coordinates: [ 0.422448125000000, 0.625000000000000, 0.102968550000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 76 coordinates: [ 0.922448125000000, 0.625000000000000, 0.102968550000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 77 coordinates: [ 0.077551875000000, 0.375000000000000, 0.897031450000000 ] mass: 132.905452 reduced_to: 77 - symbol: Cs # 78 coordinates: [ 0.577551875000000, 0.375000000000000, 0.897031450000000 ] mass: 132.905452 reduced_to: 77 - symbol: Cs # 79 coordinates: [ 0.077551875000000, 0.875000000000000, 0.897031450000000 ] mass: 132.905452 reduced_to: 77 - symbol: Cs # 80 coordinates: [ 0.577551875000000, 0.875000000000000, 0.897031450000000 ] mass: 132.905452 reduced_to: 77 - symbol: Cs # 81 coordinates: [ 0.018421180000000, 0.125000000000000, 0.668637600000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 82 coordinates: [ 0.518421180000000, 0.125000000000000, 0.668637600000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 83 coordinates: [ 0.018421180000000, 0.625000000000000, 0.668637600000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 84 coordinates: [ 0.518421180000000, 0.625000000000000, 0.668637600000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 85 coordinates: [ 0.481578820000000, 0.375000000000000, 0.331362400000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 86 coordinates: [ 0.981578820000000, 0.375000000000000, 0.331362400000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 87 coordinates: [ 0.481578820000000, 0.875000000000000, 0.331362400000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 88 coordinates: [ 0.981578820000000, 0.875000000000000, 0.331362400000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 89 coordinates: [ 0.268421180000000, 0.125000000000000, 0.831362400000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 90 coordinates: [ 0.768421180000000, 0.125000000000000, 0.831362400000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 91 coordinates: [ 0.268421180000000, 0.625000000000000, 0.831362400000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 92 coordinates: [ 0.768421180000000, 0.625000000000000, 0.831362400000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 93 coordinates: [ 0.231578820000000, 0.375000000000000, 0.168637600000000 ] mass: 132.905452 reduced_to: 93 - symbol: Cs # 94 coordinates: [ 0.731578820000000, 0.375000000000000, 0.168637600000000 ] mass: 132.905452 reduced_to: 93 - symbol: Cs # 95 coordinates: [ 0.231578820000000, 0.875000000000000, 0.168637600000000 ] mass: 132.905452 reduced_to: 93 - symbol: Cs # 96 coordinates: [ 0.731578820000000, 0.875000000000000, 0.168637600000000 ] mass: 132.905452 reduced_to: 93 - symbol: W # 97 coordinates: [ 0.126370735000000, 0.125000000000000, 0.077513920000000 ] mass: 183.840000 reduced_to: 97 - symbol: W # 98 coordinates: [ 0.626370735000000, 0.125000000000000, 0.077513920000000 ] mass: 183.840000 reduced_to: 97 - symbol: W # 99 coordinates: [ 0.126370735000000, 0.625000000000000, 0.077513920000000 ] mass: 183.840000 reduced_to: 97 - symbol: W # 100 coordinates: [ 0.626370735000000, 0.625000000000000, 0.077513920000000 ] mass: 183.840000 reduced_to: 97 - symbol: W # 101 coordinates: [ 0.373629265000000, 0.375000000000000, 0.922486080000000 ] mass: 183.840000 reduced_to: 101 - 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symbol: W # 111 coordinates: [ 0.123629265000000, 0.875000000000000, 0.577513920000000 ] mass: 183.840000 reduced_to: 109 - symbol: W # 112 coordinates: [ 0.623629265000000, 0.875000000000000, 0.577513920000000 ] mass: 183.840000 reduced_to: 109born_effective_charge:- # 1 (S) - [ -0.873875710000000, -0.653063020000000, 0.372962840000000 ] - [ -0.756825140000000, -2.052066750000000, 0.761355710000000 ] - [ 0.306050640000000, 0.703930020000000, -0.799179560000000 ]- # 2 (S) - [ -0.873875710000000, 0.653063020000000, 0.372962840000000 ] - [ 0.756825140000000, -2.052066750000000, -0.761355710000000 ] - [ 0.306050640000000, -0.703930020000000, -0.799179560000000 ]- # 3 (S) - [ -0.873875710000000, 0.653063020000000, -0.372962840000000 ] - [ 0.756825140000000, -2.052066750000000, 0.761355710000000 ] - [ -0.306050640000000, 0.703930020000000, -0.799179560000000 ]- # 4 (S) - [ -0.873875710000000, -0.653063020000000, -0.372962840000000 ] - [ -0.756825140000000, -2.052066750000000, -0.761355710000000 ] - 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