# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1fa3ee1b-6ba4-4ffa-9d5f-79f5b72ad535/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 Ga2S3 / Cc (9) / materials id 539](https://mdr.nims.go.jp/datasets/82d15d63-5f61-4c8b-8d55-858834b148fc) ## 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: "Cc" number: 9 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:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.551097705000000, -3.189269295000000, -0.014195260000000 ] # a - [ 5.551097705000000, 3.189269295000000, -0.014195260000000 ] # b - [ -3.589068720000000, 0.000000000000000, 6.001573640000000 ] # c points: - symbol: S # 1 coordinates: [ 0.756383340000000, 0.562174860000000, 0.494661500000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.562174860000000, 0.756383340000000, 0.994661500000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.405611530000000, 0.238928570000000, 0.486855800000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.238928570000000, 0.405611530000000, 0.986855800000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.917265670000000, 0.089887930000000, 0.017115660000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.089887930000000, 0.917265670000000, 0.517115660000000 ] mass: 32.065000 - symbol: Ga # 7 coordinates: [ 0.730581240000000, 0.864113140000000, 0.380612830000000 ] mass: 69.723000 - symbol: Ga # 8 coordinates: [ 0.864113140000000, 0.730581240000000, 0.880612830000000 ] mass: 69.723000 - symbol: Ga # 9 coordinates: [ 0.359665560000000, 0.553388180000000, 0.371754200000000 ] mass: 69.723000 - symbol: Ga # 10 coordinates: [ 0.553388180000000, 0.359665560000000, 0.871754200000000 ] mass: 69.723000 reciprocal_lattice: # without 2pi - [ 0.090210230001744, -0.156775723136293, 0.053947636760692 ] # a* - [ 0.090210230001744, 0.156775723136293, 0.053947636760692 ] # b* - [ 0.000426740633823, 0.000000000000000, 0.166878165883908 ] # c*unit_cell: lattice: - [ 11.102195410000000, 0.000000000000000, -0.028390520000000 ] # a - [ 0.000000000000000, 6.378538590000000, 0.000000000000000 ] # b - [ -3.589068720000000, 0.000000000000000, 6.001573640000000 ] # c points: - symbol: S # 1 coordinates: [ 0.659279100000000, 0.902895760000000, 0.494661500000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.659279100000000, 0.097104240000000, 0.994661500000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.822270050000000, 0.416658520000000, 0.486855800000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.822270050000000, 0.583341480000000, 0.986855800000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.003576800000000, 0.086311130000000, 0.017115660000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.003576800000000, 0.913688870000000, 0.517115660000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.159279100000000, 0.402895760000000, 0.494661500000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 8 coordinates: [ 0.159279100000000, 0.597104240000000, 0.994661500000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 9 coordinates: [ 0.322270050000000, 0.916658520000000, 0.486855800000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 10 coordinates: [ 0.322270050000000, 0.083341480000000, 0.986855800000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 11 coordinates: [ 0.503576800000000, 0.586311130000000, 0.017115660000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 12 coordinates: [ 0.503576800000000, 0.413688870000000, 0.517115660000000 ] mass: 32.065000 reduced_to: 6 - symbol: Ga # 13 coordinates: [ 0.797347190000000, 0.066765950000000, 0.380612830000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 14 coordinates: [ 0.797347190000000, 0.933234050000000, 0.880612830000000 ] mass: 69.723000 reduced_to: 14 - symbol: Ga # 15 coordinates: [ 0.956526870000000, 0.596861310000000, 0.371754200000000 ] mass: 69.723000 reduced_to: 15 - symbol: Ga # 16 coordinates: [ 0.956526870000000, 0.403138690000000, 0.871754200000000 ] mass: 69.723000 reduced_to: 16 - symbol: Ga # 17 coordinates: [ 0.297347190000000, 0.566765950000000, 0.380612830000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 18 coordinates: [ 0.297347190000000, 0.433234050000000, 0.880612830000000 ] mass: 69.723000 reduced_to: 14 - symbol: Ga # 19 coordinates: [ 0.456526870000000, 0.096861310000000, 0.371754200000000 ] mass: 69.723000 reduced_to: 15 - symbol: Ga # 20 coordinates: [ 0.456526870000000, 0.903138690000000, 0.871754200000000 ] mass: 69.723000 reduced_to: 16supercell: lattice: - [ 11.102195410000000, 0.000000000000000, -0.028390520000000 ] # a - 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symbol: S # 45 coordinates: [ 0.503576800000000, 0.206844435000000, 0.258557830000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 46 coordinates: [ 0.503576800000000, 0.706844435000000, 0.258557830000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 47 coordinates: [ 0.503576800000000, 0.206844435000000, 0.758557830000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 48 coordinates: [ 0.503576800000000, 0.706844435000000, 0.758557830000000 ] mass: 32.065000 reduced_to: 21 - symbol: Ga # 49 coordinates: [ 0.797347190000000, 0.033382975000000, 0.190306415000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 50 coordinates: [ 0.797347190000000, 0.533382975000000, 0.190306415000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 51 coordinates: [ 0.797347190000000, 0.033382975000000, 0.690306415000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 52 coordinates: [ 0.797347190000000, 0.533382975000000, 0.690306415000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 53 coordinates: [ 0.797347190000000, 0.466617025000000, 0.440306415000000 ] mass: 69.723000 reduced_to: 53 - symbol: Ga # 54 coordinates: [ 0.797347190000000, 0.966617025000000, 0.440306415000000 ] mass: 69.723000 reduced_to: 53 - symbol: Ga # 55 coordinates: [ 0.797347190000000, 0.466617025000000, 0.940306415000000 ] mass: 69.723000 reduced_to: 53 - symbol: Ga # 56 coordinates: [ 0.797347190000000, 0.966617025000000, 0.940306415000000 ] mass: 69.723000 reduced_to: 53 - symbol: Ga # 57 coordinates: [ 0.956526870000000, 0.298430655000000, 0.185877100000000 ] mass: 69.723000 reduced_to: 57 - symbol: Ga # 58 coordinates: [ 0.956526870000000, 0.798430655000000, 0.185877100000000 ] mass: 69.723000 reduced_to: 57 - symbol: Ga # 59 coordinates: [ 0.956526870000000, 0.298430655000000, 0.685877100000000 ] mass: 69.723000 reduced_to: 57 - symbol: Ga # 60 coordinates: [ 0.956526870000000, 0.798430655000000, 0.685877100000000 ] mass: 69.723000 reduced_to: 57 - symbol: Ga # 61 coordinates: [ 0.956526870000000, 0.201569345000000, 0.435877100000000 ] mass: 69.723000 reduced_to: 61 - symbol: Ga # 62 coordinates: [ 0.956526870000000, 0.701569345000000, 0.435877100000000 ] mass: 69.723000 reduced_to: 61 - symbol: Ga # 63 coordinates: [ 0.956526870000000, 0.201569345000000, 0.935877100000000 ] mass: 69.723000 reduced_to: 61 - symbol: Ga # 64 coordinates: [ 0.956526870000000, 0.701569345000000, 0.935877100000000 ] mass: 69.723000 reduced_to: 61 - symbol: Ga # 65 coordinates: [ 0.297347190000000, 0.283382975000000, 0.190306415000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 66 coordinates: [ 0.297347190000000, 0.783382975000000, 0.190306415000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 67 coordinates: [ 0.297347190000000, 0.283382975000000, 0.690306415000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 68 coordinates: [ 0.297347190000000, 0.783382975000000, 0.690306415000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 69 coordinates: [ 0.297347190000000, 0.216617025000000, 0.440306415000000 ] mass: 69.723000 reduced_to: 53 - symbol: Ga # 70 coordinates: [ 0.297347190000000, 0.716617025000000, 0.440306415000000 ] mass: 69.723000 reduced_to: 53 - symbol: Ga # 71 coordinates: [ 0.297347190000000, 0.216617025000000, 0.940306415000000 ] mass: 69.723000 reduced_to: 53 - symbol: Ga # 72 coordinates: [ 0.297347190000000, 0.716617025000000, 0.940306415000000 ] mass: 69.723000 reduced_to: 53 - symbol: Ga # 73 coordinates: [ 0.456526870000000, 0.048430655000000, 0.185877100000000 ] mass: 69.723000 reduced_to: 57 - symbol: Ga # 74 coordinates: [ 0.456526870000000, 0.548430655000000, 0.185877100000000 ] mass: 69.723000 reduced_to: 57 - symbol: Ga # 75 coordinates: [ 0.456526870000000, 0.048430655000000, 0.685877100000000 ] mass: 69.723000 reduced_to: 57 - symbol: Ga # 76 coordinates: [ 0.456526870000000, 0.548430655000000, 0.685877100000000 ] mass: 69.723000 reduced_to: 57 - symbol: Ga # 77 coordinates: [ 0.456526870000000, 0.451569345000000, 0.435877100000000 ] mass: 69.723000 reduced_to: 61 - symbol: Ga # 78 coordinates: [ 0.456526870000000, 0.951569345000000, 0.435877100000000 ] mass: 69.723000 reduced_to: 61 - symbol: Ga # 79 coordinates: [ 0.456526870000000, 0.451569345000000, 0.935877100000000 ] mass: 69.723000 reduced_to: 61 - symbol: Ga # 80 coordinates: [ 0.456526870000000, 0.951569345000000, 0.935877100000000 ] mass: 69.723000 reduced_to: 61born_effective_charge:- # 1 (S) - [ -2.282403120000000, 0.124422890000000, -0.047603120000000 ] - [ 0.052383570000000, -0.974223590000000, 0.430203290000000 ] - [ 0.053691830000000, 0.488227670000000, -2.162560730000000 ]- # 2 (S) - [ -2.282403120000000, -0.124422890000000, -0.047603120000000 ] - [ -0.052383570000000, -0.974223590000000, -0.430203290000000 ] - [ 0.053691830000000, -0.488227670000000, -2.162560730000000 ]- # 3 (S) - [ -1.344944140000000, -0.617166110000000, 0.543057820000000 ] - [ -0.514286650000000, -2.084541170000000, -0.132387840000000 ] - [ 0.402009660000000, -0.167060080000000, -2.134040970000000 ]- # 4 (S) - [ -1.344944140000000, 0.617166110000000, 0.543057820000000 ] - [ 0.514286650000000, -2.084541170000000, 0.132387840000000 ] - [ 0.402009660000000, 0.167060080000000, -2.134040970000000 ]- # 5 (S) - [ -1.531676960000000, -0.602713050000000, -0.166817780000000 ] - [ -0.538496570000000, -2.145247400000000, 0.069049080000000 ] - [ -0.171990420000000, -0.040897390000000, -1.183888700000000 ]- # 6 (S) - [ -1.531676960000000, 0.602713050000000, -0.166817780000000 ] - [ 0.538496570000000, -2.145247400000000, -0.069049080000000 ] - [ -0.171990420000000, 0.040897390000000, -1.183888700000000 ]- # 7 (Ga) - [ 2.589310060000000, 0.430950590000000, 0.044529080000000 ] - [ -0.624467450000000, 2.615110950000000, 0.282275250000000 ] - [ -0.270248710000000, 0.187975650000000, 2.756046770000000 ]- # 8 (Ga) - [ 2.589310060000000, -0.430950590000000, 0.044529080000000 ] - [ 0.624467450000000, 2.615110950000000, -0.282275250000000 ] - [ -0.270248710000000, -0.187975650000000, 2.756046770000000 ]- # 9 (Ga) - [ 2.569714160000000, -0.550920430000000, -0.373166000000000 ] - [ 0.533904300000000, 2.588901220000000, -0.122610630000000 ] - [ -0.013462370000000, -0.425383780000000, 2.724443630000000 ]- # 10 (Ga) - [ 2.569714160000000, 0.550920430000000, -0.373166000000000 ] - [ -0.533904300000000, 2.588901220000000, 0.122610630000000 ] - [ -0.013462370000000, 0.425383780000000, 2.724443630000000 ]dielectric_constant: - [ 6.382390290000000, 0.000000000000000, -0.140214110000000 ] - [ 0.000000000000000, 6.376638650000000, 0.000000000000000 ] - [ -0.140327420000000, 0.000000000000000, 6.567863100000000 ]displacements:- atom: 1 displacement: [ 0.0099999673038336, 0.0000000000000000, -0.0000255719036870 ] forces: - [ -0.1119512400000000, 0.0024331700000000, -0.0011745500000000 ] - [ -0.0010332500000000, 0.0001888700000000, 0.0005860200000000 ] - [ 0.0002302300000000, 0.0002479100000000, -0.0002908300000000 ] - [ -0.0002155600000000, 0.0002032200000000, 0.0005057500000000 ] - [ -0.0004456000000000, -0.0001795200000000, 0.0004897100000000 ] - [ 0.0009231700000000, -0.0010357700000000, -0.0054729100000000 ] - [ -0.0004465800000000, -0.0002876700000000, 0.0003992800000000 ] - [ 0.0009311800000000, 0.0000756300000000, -0.0018257300000000 ] - [ -0.0020213000000000, 0.0013847500000000, -0.0005779300000000 ] - [ 0.0018854200000000, 0.0072833600000000, -0.0014252600000000 ] - [ -0.0019545200000000, 0.0036443300000000, -0.0003535100000000 ] - 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