# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3df04dc3-8175-4780-95a3-78920ae1a77a/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 Cu3PS4 / Pmn2_1 (31) / materials id 3934](https://mdr.nims.go.jp/datasets/59191e30-e954-4ae5-a334-c5279c2ad3e9) ## 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: "Pmn2_1" number: 31 Hall_symbol: "P 2ac -2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.153484420000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.226017810000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.982419080000000 ] # c points: - symbol: P # 1 coordinates: [ 0.000000000000000, 0.674171240000000, 0.401558860000000 ] mass: 30.973762 - symbol: P # 2 coordinates: [ 0.500000000000000, 0.325828760000000, 0.901558860000000 ] mass: 30.973762 - symbol: S # 3 coordinates: [ 0.760135800000000, 0.833574200000000, 0.285685160000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.739864200000000, 0.166425800000000, 0.785685160000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.500000000000000, 0.638834310000000, 0.779620450000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.000000000000000, 0.361165690000000, 0.279620450000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.260135800000000, 0.166425800000000, 0.785685160000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.239864200000000, 0.833574200000000, 0.285685160000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.000000000000000, 0.678984470000000, 0.749722170000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.500000000000000, 0.321015530000000, 0.249722170000000 ] mass: 32.065000 - symbol: Cu # 11 coordinates: [ 0.253314920000000, 0.824320110000000, 0.912439750000000 ] mass: 63.546000 - symbol: Cu # 12 coordinates: [ 0.246685080000000, 0.175679890000000, 0.412439750000000 ] mass: 63.546000 - symbol: Cu # 13 coordinates: [ 0.753314920000000, 0.175679890000000, 0.412439750000000 ] mass: 63.546000 - symbol: Cu # 14 coordinates: [ 0.746685080000000, 0.824320110000000, 0.912439750000000 ] mass: 63.546000 - symbol: Cu # 15 coordinates: [ 0.500000000000000, 0.651309030000000, 0.403608730000000 ] mass: 63.546000 - symbol: Cu # 16 coordinates: [ 0.000000000000000, 0.348690970000000, 0.903608730000000 ] mass: 63.546000 reciprocal_lattice: # without 2pi - [ 0.139792014812272, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.160616308934073, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.167156460727255 ] # c*unit_cell: lattice: - [ 7.153484420000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.226017810000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.982419080000000 ] # c points: - symbol: P # 1 coordinates: [ 0.000000000000000, 0.674171240000000, 0.401558860000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.500000000000000, 0.325828760000000, 0.901558860000000 ] mass: 30.973762 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.760135800000000, 0.833574200000000, 0.285685160000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.739864200000000, 0.166425800000000, 0.785685160000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.500000000000000, 0.638834310000000, 0.779620450000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.000000000000000, 0.361165690000000, 0.279620450000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.260135800000000, 0.166425800000000, 0.785685160000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.239864200000000, 0.833574200000000, 0.285685160000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.000000000000000, 0.678984470000000, 0.749722170000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.500000000000000, 0.321015530000000, 0.249722170000000 ] mass: 32.065000 reduced_to: 10 - symbol: Cu # 11 coordinates: [ 0.253314920000000, 0.824320110000000, 0.912439750000000 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 12 coordinates: [ 0.246685080000000, 0.175679890000000, 0.412439750000000 ] mass: 63.546000 reduced_to: 12 - symbol: Cu # 13 coordinates: [ 0.753314920000000, 0.175679890000000, 0.412439750000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.746685080000000, 0.824320110000000, 0.912439750000000 ] mass: 63.546000 reduced_to: 14 - symbol: Cu # 15 coordinates: [ 0.500000000000000, 0.651309030000000, 0.403608730000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.000000000000000, 0.348690970000000, 0.903608730000000 ] mass: 63.546000 reduced_to: 16supercell: lattice: - [ 14.306968840000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.452035620000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.964838159999999 ] # c points: - symbol: P # 1 coordinates: [ 0.000000000000000, 0.337085620000000, 0.200779430000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.500000000000000, 0.337085620000000, 0.200779430000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 3 coordinates: [ 0.000000000000000, 0.837085620000000, 0.200779430000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 4 coordinates: [ 0.500000000000000, 0.837085620000000, 0.200779430000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 5 coordinates: [ 0.000000000000000, 0.337085620000000, 0.700779430000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 6 coordinates: [ 0.500000000000000, 0.337085620000000, 0.700779430000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 7 coordinates: [ 0.000000000000000, 0.837085620000000, 0.700779430000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 8 coordinates: [ 0.500000000000000, 0.837085620000000, 0.700779430000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 9 coordinates: [ 0.250000000000000, 0.162914380000000, 0.450779430000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.750000000000000, 0.162914380000000, 0.450779430000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 11 coordinates: [ 0.250000000000000, 0.662914380000000, 0.450779430000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 12 coordinates: [ 0.750000000000000, 0.662914380000000, 0.450779430000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 13 coordinates: [ 0.250000000000000, 0.162914380000000, 0.950779430000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 14 coordinates: [ 0.750000000000000, 0.162914380000000, 0.950779430000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 15 coordinates: [ 0.250000000000000, 0.662914380000000, 0.950779430000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 16 coordinates: [ 0.750000000000000, 0.662914380000000, 0.950779430000000 ] mass: 30.973762 reduced_to: 9 - 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symbol: S # 62 coordinates: [ 0.619932100000000, 0.416787100000000, 0.642842580000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 63 coordinates: [ 0.119932100000000, 0.916787100000000, 0.642842580000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 64 coordinates: [ 0.619932100000000, 0.916787100000000, 0.642842580000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 65 coordinates: [ 0.000000000000000, 0.339492235000000, 0.374861085000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.500000000000000, 0.339492235000000, 0.374861085000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.000000000000000, 0.839492235000000, 0.374861085000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.500000000000000, 0.839492235000000, 0.374861085000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.000000000000000, 0.339492235000000, 0.874861085000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 70 coordinates: [ 0.500000000000000, 0.339492235000000, 0.874861085000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 71 coordinates: [ 0.000000000000000, 0.839492235000000, 0.874861085000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 72 coordinates: [ 0.500000000000000, 0.839492235000000, 0.874861085000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 73 coordinates: [ 0.250000000000000, 0.160507765000000, 0.124861085000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.750000000000000, 0.160507765000000, 0.124861085000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.250000000000000, 0.660507765000000, 0.124861085000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.750000000000000, 0.660507765000000, 0.124861085000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.250000000000000, 0.160507765000000, 0.624861085000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 78 coordinates: [ 0.750000000000000, 0.160507765000000, 0.624861085000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 79 coordinates: [ 0.250000000000000, 0.660507765000000, 0.624861085000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 80 coordinates: [ 0.750000000000000, 0.660507765000000, 0.624861085000000 ] mass: 32.065000 reduced_to: 73 - symbol: Cu # 81 coordinates: [ 0.126657460000000, 0.412160055000000, 0.456219875000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 82 coordinates: [ 0.626657460000000, 0.412160055000000, 0.456219875000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 83 coordinates: [ 0.126657460000000, 0.912160055000000, 0.456219875000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 84 coordinates: [ 0.626657460000000, 0.912160055000000, 0.456219875000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 85 coordinates: [ 0.126657460000000, 0.412160055000000, 0.956219875000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 86 coordinates: [ 0.626657460000000, 0.412160055000000, 0.956219875000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 87 coordinates: [ 0.126657460000000, 0.912160055000000, 0.956219875000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 88 coordinates: [ 0.626657460000000, 0.912160055000000, 0.956219875000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 89 coordinates: [ 0.123342540000000, 0.087839945000000, 0.206219875000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 90 coordinates: [ 0.623342540000000, 0.087839945000000, 0.206219875000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 91 coordinates: [ 0.123342540000000, 0.587839945000000, 0.206219875000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 92 coordinates: [ 0.623342540000000, 0.587839945000000, 0.206219875000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 93 coordinates: [ 0.123342540000000, 0.087839945000000, 0.706219875000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 94 coordinates: [ 0.623342540000000, 0.087839945000000, 0.706219875000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 95 coordinates: [ 0.123342540000000, 0.587839945000000, 0.706219875000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 96 coordinates: [ 0.623342540000000, 0.587839945000000, 0.706219875000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 97 coordinates: [ 0.376657460000000, 0.087839945000000, 0.206219875000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 98 coordinates: [ 0.876657460000000, 0.087839945000000, 0.206219875000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 99 coordinates: [ 0.376657460000000, 0.587839945000000, 0.206219875000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 100 coordinates: [ 0.876657460000000, 0.587839945000000, 0.206219875000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 101 coordinates: [ 0.376657460000000, 0.087839945000000, 0.706219875000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 102 coordinates: [ 0.876657460000000, 0.087839945000000, 0.706219875000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 103 coordinates: [ 0.376657460000000, 0.587839945000000, 0.706219875000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 104 coordinates: [ 0.876657460000000, 0.587839945000000, 0.706219875000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 105 coordinates: [ 0.373342540000000, 0.412160055000000, 0.456219875000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 106 coordinates: [ 0.873342540000000, 0.412160055000000, 0.456219875000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 107 coordinates: [ 0.373342540000000, 0.912160055000000, 0.456219875000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 108 coordinates: [ 0.873342540000000, 0.912160055000000, 0.456219875000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 109 coordinates: [ 0.373342540000000, 0.412160055000000, 0.956219875000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 110 coordinates: [ 0.873342540000000, 0.412160055000000, 0.956219875000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 111 coordinates: [ 0.373342540000000, 0.912160055000000, 0.956219875000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 112 coordinates: [ 0.873342540000000, 0.912160055000000, 0.956219875000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 113 coordinates: [ 0.250000000000000, 0.325654515000000, 0.201804365000000 ] mass: 63.546000 reduced_to: 113 - symbol: Cu # 114 coordinates: [ 0.750000000000000, 0.325654515000000, 0.201804365000000 ] mass: 63.546000 reduced_to: 113 - symbol: Cu # 115 coordinates: [ 0.250000000000000, 0.825654515000000, 0.201804365000000 ] mass: 63.546000 reduced_to: 113 - symbol: Cu # 116 coordinates: [ 0.750000000000000, 0.825654515000000, 0.201804365000000 ] mass: 63.546000 reduced_to: 113 - symbol: Cu # 117 coordinates: [ 0.250000000000000, 0.325654515000000, 0.701804365000000 ] mass: 63.546000 reduced_to: 113 - symbol: Cu # 118 coordinates: [ 0.750000000000000, 0.325654515000000, 0.701804365000000 ] mass: 63.546000 reduced_to: 113 - symbol: Cu # 119 coordinates: [ 0.250000000000000, 0.825654515000000, 0.701804365000000 ] mass: 63.546000 reduced_to: 113 - symbol: Cu # 120 coordinates: [ 0.750000000000000, 0.825654515000000, 0.701804365000000 ] mass: 63.546000 reduced_to: 113 - symbol: Cu # 121 coordinates: [ 0.000000000000000, 0.174345485000000, 0.451804365000000 ] mass: 63.546000 reduced_to: 121 - symbol: Cu # 122 coordinates: [ 0.500000000000000, 0.174345485000000, 0.451804365000000 ] mass: 63.546000 reduced_to: 121 - symbol: Cu # 123 coordinates: [ 0.000000000000000, 0.674345485000000, 0.451804365000000 ] mass: 63.546000 reduced_to: 121 - symbol: Cu # 124 coordinates: [ 0.500000000000000, 0.674345485000000, 0.451804365000000 ] mass: 63.546000 reduced_to: 121 - symbol: Cu # 125 coordinates: [ 0.000000000000000, 0.174345485000000, 0.951804365000000 ] mass: 63.546000 reduced_to: 121 - symbol: Cu # 126 coordinates: [ 0.500000000000000, 0.174345485000000, 0.951804365000000 ] mass: 63.546000 reduced_to: 121 - symbol: Cu # 127 coordinates: [ 0.000000000000000, 0.674345485000000, 0.951804365000000 ] mass: 63.546000 reduced_to: 121 - symbol: Cu # 128 coordinates: [ 0.500000000000000, 0.674345485000000, 0.951804365000000 ] mass: 63.546000 reduced_to: 121born_effective_charge:- # 1 (P) - [ 3.083801180000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.424710340000000, 0.071468700000000 ] - [ 0.000000000000000, 0.134463460000000, 3.085265550000000 ]- # 2 (P) - [ 3.083801180000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.424710340000000, -0.071468700000000 ] - [ 0.000000000000000, -0.134463460000000, 3.085265550000000 ]- # 3 (S) - [ -2.158094800000000, 0.730453780000000, -0.425360630000000 ] - [ 0.651833240000000, -0.715598300000000, 0.253009190000000 ] - [ -0.333465770000000, 0.113510330000000, -0.896293150000000 ]- # 4 (S) - [ -2.158094800000000, 0.730453780000000, 0.425360630000000 ] - [ 0.651833240000000, -0.715598300000000, -0.253009190000000 ] - [ 0.333465770000000, -0.113510330000000, -0.896293150000000 ]- # 5 (S) - [ -0.384134300000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.960140400000000, 0.645246100000000 ] - [ 0.000000000000000, 0.508088180000000, -1.001994700000000 ]- # 6 (S) - [ -0.384134300000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.960140400000000, -0.645246100000000 ] - [ 0.000000000000000, -0.508088180000000, -1.001994700000000 ]- # 7 (S) - [ -2.158094800000000, -0.730453780000000, -0.425360630000000 ] - [ -0.651833240000000, -0.715598300000000, -0.253009190000000 ] - [ -0.333465770000000, -0.113510330000000, -0.896293150000000 ]- # 8 (S) - [ -2.158094800000000, -0.730453780000000, 0.425360630000000 ] - [ -0.651833240000000, -0.715598300000000, 0.253009190000000 ] - [ 0.333465770000000, 0.113510330000000, -0.896293150000000 ]- # 9 (S) - [ -0.458381990000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.817876670000000, -0.082881570000000 ] - [ 0.000000000000000, -0.062689340000000, -2.082164340000000 ]- # 10 (S) - [ -0.458381990000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.817876670000000, 0.082881570000000 ] - [ 0.000000000000000, 0.062689340000000, -2.082164340000000 ]- # 11 (Cu) - [ 0.643789810000000, -0.181306820000000, 0.176029470000000 ] - [ 0.123801000000000, 0.656277770000000, 0.015278020000000 ] - [ -0.109445820000000, -0.094073960000000, 0.566155540000000 ]- # 12 (Cu) - [ 0.643789810000000, -0.181306820000000, -0.176029470000000 ] - [ 0.123801000000000, 0.656277770000000, -0.015278020000000 ] - [ 0.109445820000000, 0.094073960000000, 0.566155540000000 ]- # 13 (Cu) - [ 0.643789810000000, 0.181306820000000, 0.176029470000000 ] - [ -0.123801000000000, 0.656277770000000, -0.015278020000000 ] - [ -0.109445820000000, 0.094073960000000, 0.566155540000000 ]- # 14 (Cu) - 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