# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ea533da0-c1ca-4207-ae6a-d1cff9216f6b/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 Ho2SO2 / P6_3/mmc (194) / materials id 756922](https://mdr.nims.go.jp/datasets/8459383c-1f12-4820-ab7a-76a8267fa99e) ## 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: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.727515560000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.863757780000000, 3.228123179999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.125065840000000 ] # c points: - symbol: Ho # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.892107150000000 ] mass: 164.930320 - symbol: Ho # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.607892850000000 ] mass: 164.930320 - symbol: Ho # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.392107150000000 ] mass: 164.930320 - symbol: Ho # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.107892850000000 ] mass: 164.930320 - symbol: S # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 32.065000 - symbol: O # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.064748330000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.435251670000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.935251670000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.564748330000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.268275204731808, 0.154888761091205, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.309777522182409, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.076190093991940 ] # c*unit_cell: lattice: - [ 3.727515560000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.863757780000000, 3.228123180000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.125065840000000 ] # c points: - symbol: Ho # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.892107150000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.607892850000000 ] mass: 164.930320 reduced_to: 2 - symbol: Ho # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.392107150000000 ] mass: 164.930320 reduced_to: 3 - symbol: Ho # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.107892850000000 ] mass: 164.930320 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.064748330000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.435251670000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.935251670000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.564748330000000 ] mass: 15.999400 reduced_to: 10supercell: lattice: - [ 11.182546680000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.591273340000000, 9.684369539999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.125065840000000 ] # c points: - symbol: Ho # 1 coordinates: [ 0.111111110000000, 0.222222223333333, 0.892107150000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 2 coordinates: [ 0.444444443333333, 0.222222223333333, 0.892107150000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 3 coordinates: [ 0.777777776666667, 0.222222223333333, 0.892107150000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 4 coordinates: [ 0.111111110000000, 0.555555556666667, 0.892107150000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 5 coordinates: [ 0.444444443333333, 0.555555556666667, 0.892107150000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 6 coordinates: [ 0.777777776666667, 0.555555556666667, 0.892107150000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 7 coordinates: [ 0.111111110000000, 0.888888890000000, 0.892107150000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 8 coordinates: [ 0.444444443333333, 0.888888890000000, 0.892107150000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 9 coordinates: [ 0.777777776666667, 0.888888890000000, 0.892107150000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 10 coordinates: [ 0.111111110000000, 0.222222223333333, 0.607892850000000 ] mass: 164.930320 reduced_to: 10 - symbol: Ho # 11 coordinates: [ 0.444444443333333, 0.222222223333333, 0.607892850000000 ] mass: 164.930320 reduced_to: 10 - symbol: Ho # 12 coordinates: [ 0.777777776666667, 0.222222223333333, 0.607892850000000 ] mass: 164.930320 reduced_to: 10 - symbol: Ho # 13 coordinates: [ 0.111111110000000, 0.555555556666667, 0.607892850000000 ] mass: 164.930320 reduced_to: 10 - symbol: Ho # 14 coordinates: [ 0.444444443333333, 0.555555556666667, 0.607892850000000 ] mass: 164.930320 reduced_to: 10 - symbol: Ho # 15 coordinates: [ 0.777777776666667, 0.555555556666667, 0.607892850000000 ] mass: 164.930320 reduced_to: 10 - symbol: Ho # 16 coordinates: [ 0.111111110000000, 0.888888890000000, 0.607892850000000 ] mass: 164.930320 reduced_to: 10 - symbol: Ho # 17 coordinates: [ 0.444444443333333, 0.888888890000000, 0.607892850000000 ] mass: 164.930320 reduced_to: 10 - symbol: Ho # 18 coordinates: [ 0.777777776666667, 0.888888890000000, 0.607892850000000 ] mass: 164.930320 reduced_to: 10 - symbol: Ho # 19 coordinates: [ 0.222222223333333, 0.111111110000000, 0.392107150000000 ] mass: 164.930320 reduced_to: 19 - symbol: Ho # 20 coordinates: [ 0.555555556666667, 0.111111110000000, 0.392107150000000 ] mass: 164.930320 reduced_to: 19 - symbol: Ho # 21 coordinates: [ 0.888888890000000, 0.111111110000000, 0.392107150000000 ] mass: 164.930320 reduced_to: 19 - symbol: Ho # 22 coordinates: [ 0.222222223333333, 0.444444443333333, 0.392107150000000 ] mass: 164.930320 reduced_to: 19 - symbol: Ho # 23 coordinates: [ 0.555555556666667, 0.444444443333333, 0.392107150000000 ] mass: 164.930320 reduced_to: 19 - symbol: Ho # 24 coordinates: [ 0.888888890000000, 0.444444443333333, 0.392107150000000 ] mass: 164.930320 reduced_to: 19 - symbol: Ho # 25 coordinates: [ 0.222222223333333, 0.777777776666667, 0.392107150000000 ] mass: 164.930320 reduced_to: 19 - symbol: Ho # 26 coordinates: [ 0.555555556666667, 0.777777776666667, 0.392107150000000 ] mass: 164.930320 reduced_to: 19 - symbol: Ho # 27 coordinates: [ 0.888888890000000, 0.777777776666667, 0.392107150000000 ] mass: 164.930320 reduced_to: 19 - symbol: Ho # 28 coordinates: [ 0.222222223333333, 0.111111110000000, 0.107892850000000 ] mass: 164.930320 reduced_to: 28 - symbol: Ho # 29 coordinates: [ 0.555555556666667, 0.111111110000000, 0.107892850000000 ] mass: 164.930320 reduced_to: 28 - symbol: Ho # 30 coordinates: [ 0.888888890000000, 0.111111110000000, 0.107892850000000 ] mass: 164.930320 reduced_to: 28 - symbol: Ho # 31 coordinates: [ 0.222222223333333, 0.444444443333333, 0.107892850000000 ] mass: 164.930320 reduced_to: 28 - symbol: Ho # 32 coordinates: [ 0.555555556666667, 0.444444443333333, 0.107892850000000 ] mass: 164.930320 reduced_to: 28 - symbol: Ho # 33 coordinates: [ 0.888888890000000, 0.444444443333333, 0.107892850000000 ] mass: 164.930320 reduced_to: 28 - symbol: Ho # 34 coordinates: [ 0.222222223333333, 0.777777776666667, 0.107892850000000 ] mass: 164.930320 reduced_to: 28 - symbol: Ho # 35 coordinates: [ 0.555555556666667, 0.777777776666667, 0.107892850000000 ] mass: 164.930320 reduced_to: 28 - symbol: Ho # 36 coordinates: [ 0.888888890000000, 0.777777776666667, 0.107892850000000 ] mass: 164.930320 reduced_to: 28 - symbol: S # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.333333333333333, 0.000000000000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.666666666666667, 0.000000000000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 40 coordinates: [ 0.000000000000000, 0.333333333333333, 0.250000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 41 coordinates: [ 0.333333333333333, 0.333333333333333, 0.250000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 42 coordinates: [ 0.666666666666667, 0.333333333333333, 0.250000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 43 coordinates: [ 0.000000000000000, 0.666666666666667, 0.250000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 44 coordinates: [ 0.333333333333333, 0.666666666666667, 0.250000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 45 coordinates: [ 0.666666666666667, 0.666666666666667, 0.250000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 47 coordinates: [ 0.333333333333333, 0.000000000000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 48 coordinates: [ 0.666666666666667, 0.000000000000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 49 coordinates: [ 0.000000000000000, 0.333333333333333, 0.750000000000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 50 coordinates: [ 0.333333333333333, 0.333333333333333, 0.750000000000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 51 coordinates: [ 0.666666666666667, 0.333333333333333, 0.750000000000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 52 coordinates: [ 0.000000000000000, 0.666666666666667, 0.750000000000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 53 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750000000000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 54 coordinates: [ 0.666666666666667, 0.666666666666667, 0.750000000000000 ] mass: 32.065000 reduced_to: 46 - symbol: O # 55 coordinates: [ 0.111111110000000, 0.222222223333333, 0.064748330000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.444444443333333, 0.222222223333333, 0.064748330000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.777777776666667, 0.222222223333333, 0.064748330000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 58 coordinates: [ 0.111111110000000, 0.555555556666667, 0.064748330000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 59 coordinates: [ 0.444444443333333, 0.555555556666667, 0.064748330000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 60 coordinates: [ 0.777777776666667, 0.555555556666667, 0.064748330000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 61 coordinates: [ 0.111111110000000, 0.888888890000000, 0.064748330000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 62 coordinates: [ 0.444444443333333, 0.888888890000000, 0.064748330000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 63 coordinates: [ 0.777777776666667, 0.888888890000000, 0.064748330000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 64 coordinates: [ 0.111111110000000, 0.222222223333333, 0.435251670000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.444444443333333, 0.222222223333333, 0.435251670000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 66 coordinates: [ 0.777777776666667, 0.222222223333333, 0.435251670000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 67 coordinates: [ 0.111111110000000, 0.555555556666667, 0.435251670000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 68 coordinates: [ 0.444444443333333, 0.555555556666667, 0.435251670000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 69 coordinates: [ 0.777777776666667, 0.555555556666667, 0.435251670000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 70 coordinates: [ 0.111111110000000, 0.888888890000000, 0.435251670000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 71 coordinates: [ 0.444444443333333, 0.888888890000000, 0.435251670000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 72 coordinates: [ 0.777777776666667, 0.888888890000000, 0.435251670000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 73 coordinates: [ 0.222222223333333, 0.111111110000000, 0.935251670000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.555555556666667, 0.111111110000000, 0.935251670000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.888888890000000, 0.111111110000000, 0.935251670000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.222222223333333, 0.444444443333333, 0.935251670000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.555555556666667, 0.444444443333333, 0.935251670000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.888888890000000, 0.444444443333333, 0.935251670000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.222222223333333, 0.777777776666667, 0.935251670000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.555555556666667, 0.777777776666667, 0.935251670000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.888888890000000, 0.777777776666667, 0.935251670000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 82 coordinates: [ 0.222222223333333, 0.111111110000000, 0.564748330000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 83 coordinates: [ 0.555555556666667, 0.111111110000000, 0.564748330000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 84 coordinates: [ 0.888888890000000, 0.111111110000000, 0.564748330000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 85 coordinates: [ 0.222222223333333, 0.444444443333333, 0.564748330000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 86 coordinates: [ 0.555555556666667, 0.444444443333333, 0.564748330000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 87 coordinates: [ 0.888888890000000, 0.444444443333333, 0.564748330000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 88 coordinates: [ 0.222222223333333, 0.777777776666667, 0.564748330000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 89 coordinates: [ 0.555555556666667, 0.777777776666667, 0.564748330000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 90 coordinates: [ 0.888888890000000, 0.777777776666667, 0.564748330000000 ] mass: 15.999400 reduced_to: 82born_effective_charge:- # 1 (Ho) - [ 3.682584220000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.682584220000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.858924290000000 ]- # 2 (Ho) - [ 3.682584220000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.682584220000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.858924290000000 ]- # 3 (Ho) - [ 3.682584220000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.682584220000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.858924290000000 ]- # 4 (Ho) - [ 3.682584220000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.682584220000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.858924290000000 ]- # 5 (S) - [ -2.098518750000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.098518750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.273072970000000 ]- # 6 (S) - [ -2.098518750000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.098518750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.273072970000000 ]- # 7 (O) - [ -2.633324840000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.633324840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.722387810000000 ]- # 8 (O) - [ -2.633324840000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.633324840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.722387810000000 ]- # 9 (O) - [ -2.633324840000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.633324840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.722387810000000 ]- # 10 (O) - [ -2.633324840000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.633324840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.722387810000000 ]dielectric_constant: - [ 5.314449800000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.314449800000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.214177940000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1475109400000000, 0.0009690800000000, -0.0005414000000000 ] - [ 0.0250292200000000, 0.0033166800000000, -0.0014334600000000 ] - [ 0.0247101900000000, -0.0033014100000000, 0.0015114900000000 ] - [ 0.0002600500000000, -0.0109330300000000, -0.0023890000000000 ] - [ 0.0001265600000000, 0.0109421000000000, 0.0025143700000000 ] - [ 0.0030221400000000, 0.0000036200000000, 0.0000403600000000 ] - [ 0.0001994600000000, -0.0176121400000000, -0.0038790700000000 ] - [ 0.0030230400000000, -0.0000137600000000, 0.0000451500000000 ] - [ 0.0001858100000000, 0.0174975100000000, 0.0039651500000000 ] - [ -0.0099860800000000, -0.0000057800000000, -0.0000230900000000 ] - [ 0.0045797800000000, -0.0019529300000000, -0.0036339600000000 ] - [ 0.0045756100000000, 0.0019608000000000, 0.0035432000000000 ] - 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