# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d78e8e2c-6ede-48d9-9c34-ff9330932bca/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 Ca2Cu2O5 / Pna2_1 (33) / materials id 772813](https://mdr.nims.go.jp/datasets/5780c764-5753-4c4f-9a38-a9b4ccaae378) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pna2_1" number: 33 Hall_symbol: "P 2c -2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.348679170000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.497799769999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.577110260000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.954144600000000, 0.826001690000000, 0.871177420000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.794772910000000, 0.830783550000000, 0.537178770000000 ] mass: 40.078000 - symbol: Ca # 3 coordinates: [ 0.705227090000000, 0.330783550000000, 0.037178770000000 ] mass: 40.078000 - symbol: Ca # 4 coordinates: [ 0.545855400000000, 0.326001690000000, 0.371177420000000 ] mass: 40.078000 - symbol: Ca # 5 coordinates: [ 0.454144600000000, 0.673998310000000, 0.871177420000000 ] mass: 40.078000 - symbol: Ca # 6 coordinates: [ 0.294772910000000, 0.669216450000000, 0.537178770000000 ] mass: 40.078000 - symbol: Ca # 7 coordinates: [ 0.205227090000000, 0.169216450000000, 0.037178770000000 ] mass: 40.078000 - symbol: Ca # 8 coordinates: [ 0.045855400000000, 0.173998310000000, 0.371177420000000 ] mass: 40.078000 - symbol: Cu # 9 coordinates: [ 0.988619000000000, 0.640669890000000, 0.153965170000000 ] mass: 63.546000 - symbol: Cu # 10 coordinates: [ 0.762325960000000, 0.864493120000000, 0.250552910000000 ] mass: 63.546000 - symbol: Cu # 11 coordinates: [ 0.737674040000000, 0.364493120000000, 0.750552910000000 ] mass: 63.546000 - symbol: Cu # 12 coordinates: [ 0.511381000000000, 0.140669890000000, 0.653965170000000 ] mass: 63.546000 - symbol: Cu # 13 coordinates: [ 0.488619000000000, 0.859330110000000, 0.153965170000000 ] mass: 63.546000 - symbol: Cu # 14 coordinates: [ 0.262325960000000, 0.635506880000000, 0.250552910000000 ] mass: 63.546000 - symbol: Cu # 15 coordinates: [ 0.237674040000000, 0.135506880000000, 0.750552910000000 ] mass: 63.546000 - symbol: Cu # 16 coordinates: [ 0.011381000000000, 0.359330110000000, 0.653965170000000 ] mass: 63.546000 - symbol: O # 17 coordinates: [ 0.918418870000000, 0.662076090000000, 0.289375930000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.940102500000000, 0.330540570000000, 0.522112690000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.875582640000000, 0.642732680000000, 0.703190420000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.833183810000000, 0.847380500000000, 0.114717380000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.809097660000000, 0.328489010000000, 0.881730290000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.690902340000000, 0.828489010000000, 0.381730290000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.666816190000000, 0.347380500000000, 0.614717380000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.624417360000000, 0.142732680000000, 0.203190420000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.559897500000000, 0.830540570000000, 0.022112690000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.581581130000000, 0.162076090000000, 0.789375930000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.418418870000000, 0.837923910000000, 0.289375930000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.440102500000000, 0.169459430000000, 0.522112690000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.375582640000000, 0.857267320000000, 0.703190420000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.333183810000000, 0.652619500000000, 0.114717380000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.309097660000000, 0.171510990000000, 0.881730290000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.190902340000000, 0.671510990000000, 0.381730290000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.166816190000000, 0.152619500000000, 0.614717380000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.124417360000000, 0.357267320000000, 0.203190420000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.059897500000000, 0.669459430000000, 0.022112690000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.081581130000000, 0.337923910000000, 0.789375930000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.096630689151029, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.285894009307457, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.079509520019108 ] # c*unit_cell: lattice: - [ 10.348679170000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.497799770000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.577110260000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.954144600000000, 0.826001690000000, 0.871177420000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.794772910000000, 0.830783550000000, 0.537178770000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.705227090000000, 0.330783550000000, 0.037178770000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.545855400000000, 0.326001690000000, 0.371177420000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.454144600000000, 0.673998310000000, 0.871177420000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.294772910000000, 0.669216450000000, 0.537178770000000 ] mass: 40.078000 reduced_to: 6 - symbol: Ca # 7 coordinates: [ 0.205227090000000, 0.169216450000000, 0.037178770000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 8 coordinates: [ 0.045855400000000, 0.173998310000000, 0.371177420000000 ] mass: 40.078000 reduced_to: 8 - symbol: Cu # 9 coordinates: [ 0.988619000000000, 0.640669890000000, 0.153965170000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.762325960000000, 0.864493120000000, 0.250552910000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 11 coordinates: [ 0.737674040000000, 0.364493120000000, 0.750552910000000 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 12 coordinates: [ 0.511381000000000, 0.140669890000000, 0.653965170000000 ] mass: 63.546000 reduced_to: 12 - symbol: Cu # 13 coordinates: [ 0.488619000000000, 0.859330110000000, 0.153965170000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.262325960000000, 0.635506880000000, 0.250552910000000 ] mass: 63.546000 reduced_to: 14 - symbol: Cu # 15 coordinates: [ 0.237674040000000, 0.135506880000000, 0.750552910000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.011381000000000, 0.359330110000000, 0.653965170000000 ] mass: 63.546000 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.918418870000000, 0.662076090000000, 0.289375930000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.940102500000000, 0.330540570000000, 0.522112690000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.875582640000000, 0.642732680000000, 0.703190420000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.833183810000000, 0.847380500000000, 0.114717380000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.809097660000000, 0.328489010000000, 0.881730290000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.690902340000000, 0.828489010000000, 0.381730290000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.666816190000000, 0.347380500000000, 0.614717380000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.624417360000000, 0.142732680000000, 0.203190420000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.559897500000000, 0.830540570000000, 0.022112690000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.581581130000000, 0.162076090000000, 0.789375930000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.418418870000000, 0.837923910000000, 0.289375930000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.440102500000000, 0.169459430000000, 0.522112690000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.375582640000000, 0.857267320000000, 0.703190420000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.333183810000000, 0.652619500000000, 0.114717380000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.309097660000000, 0.171510990000000, 0.881730290000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.190902340000000, 0.671510990000000, 0.381730290000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.166816190000000, 0.152619500000000, 0.614717380000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.124417360000000, 0.357267320000000, 0.203190420000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.059897500000000, 0.669459430000000, 0.022112690000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.081581130000000, 0.337923910000000, 0.789375930000000 ] mass: 15.999400 reduced_to: 36supercell: lattice: - [ 10.348679170000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.493399309999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.577110260000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.954144600000000, 0.275333896666667, 0.871177420000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.954144600000000, 0.608667230000000, 0.871177420000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.954144600000000, 0.942000563333333, 0.871177420000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.794772910000000, 0.276927850000000, 0.537178770000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.794772910000000, 0.610261183333333, 0.537178770000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 6 coordinates: [ 0.794772910000000, 0.943594516666667, 0.537178770000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 7 coordinates: [ 0.705227090000000, 0.110261183333333, 0.037178770000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 8 coordinates: [ 0.705227090000000, 0.443594516666667, 0.037178770000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 9 coordinates: [ 0.705227090000000, 0.776927850000000, 0.037178770000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 10 coordinates: [ 0.545855400000000, 0.108667230000000, 0.371177420000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 11 coordinates: [ 0.545855400000000, 0.442000563333333, 0.371177420000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 12 coordinates: [ 0.545855400000000, 0.775333896666667, 0.371177420000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 13 coordinates: [ 0.454144600000000, 0.224666103333333, 0.871177420000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.454144600000000, 0.557999436666667, 0.871177420000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 15 coordinates: [ 0.454144600000000, 0.891332770000000, 0.871177420000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 16 coordinates: [ 0.294772910000000, 0.223072150000000, 0.537178770000000 ] mass: 40.078000 reduced_to: 16 - symbol: Ca # 17 coordinates: [ 0.294772910000000, 0.556405483333333, 0.537178770000000 ] mass: 40.078000 reduced_to: 16 - symbol: Ca # 18 coordinates: [ 0.294772910000000, 0.889738816666667, 0.537178770000000 ] mass: 40.078000 reduced_to: 16 - symbol: Ca # 19 coordinates: [ 0.205227090000000, 0.056405483333333, 0.037178770000000 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 20 coordinates: [ 0.205227090000000, 0.389738816666667, 0.037178770000000 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 21 coordinates: [ 0.205227090000000, 0.723072150000000, 0.037178770000000 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 22 coordinates: [ 0.045855400000000, 0.057999436666667, 0.371177420000000 ] mass: 40.078000 reduced_to: 22 - symbol: Ca # 23 coordinates: [ 0.045855400000000, 0.391332770000000, 0.371177420000000 ] mass: 40.078000 reduced_to: 22 - symbol: Ca # 24 coordinates: [ 0.045855400000000, 0.724666103333333, 0.371177420000000 ] mass: 40.078000 reduced_to: 22 - symbol: Cu # 25 coordinates: [ 0.988619000000000, 0.213556630000000, 0.153965170000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 26 coordinates: [ 0.988619000000000, 0.546889963333333, 0.153965170000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 27 coordinates: [ 0.988619000000000, 0.880223296666667, 0.153965170000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 28 coordinates: [ 0.762325960000000, 0.288164373333333, 0.250552910000000 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 29 coordinates: [ 0.762325960000000, 0.621497706666667, 0.250552910000000 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 30 coordinates: [ 0.762325960000000, 0.954831040000000, 0.250552910000000 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 31 coordinates: [ 0.737674040000000, 0.121497706666667, 0.750552910000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 32 coordinates: [ 0.737674040000000, 0.454831040000000, 0.750552910000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 33 coordinates: [ 0.737674040000000, 0.788164373333333, 0.750552910000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 34 coordinates: [ 0.511381000000000, 0.046889963333333, 0.653965170000000 ] mass: 63.546000 reduced_to: 34 - symbol: Cu # 35 coordinates: [ 0.511381000000000, 0.380223296666667, 0.653965170000000 ] mass: 63.546000 reduced_to: 34 - symbol: Cu # 36 coordinates: [ 0.511381000000000, 0.713556630000000, 0.653965170000000 ] mass: 63.546000 reduced_to: 34 - symbol: Cu # 37 coordinates: [ 0.488619000000000, 0.286443370000000, 0.153965170000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 38 coordinates: [ 0.488619000000000, 0.619776703333333, 0.153965170000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 39 coordinates: [ 0.488619000000000, 0.953110036666667, 0.153965170000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 40 coordinates: [ 0.262325960000000, 0.211835626666667, 0.250552910000000 ] mass: 63.546000 reduced_to: 40 - symbol: Cu # 41 coordinates: [ 0.262325960000000, 0.545168960000000, 0.250552910000000 ] mass: 63.546000 reduced_to: 40 - symbol: Cu # 42 coordinates: [ 0.262325960000000, 0.878502293333333, 0.250552910000000 ] mass: 63.546000 reduced_to: 40 - symbol: Cu # 43 coordinates: [ 0.237674040000000, 0.045168960000000, 0.750552910000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 44 coordinates: [ 0.237674040000000, 0.378502293333333, 0.750552910000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 45 coordinates: [ 0.237674040000000, 0.711835626666667, 0.750552910000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 46 coordinates: [ 0.011381000000000, 0.119776703333333, 0.653965170000000 ] mass: 63.546000 reduced_to: 46 - symbol: Cu # 47 coordinates: [ 0.011381000000000, 0.453110036666667, 0.653965170000000 ] mass: 63.546000 reduced_to: 46 - symbol: Cu # 48 coordinates: [ 0.011381000000000, 0.786443370000000, 0.653965170000000 ] mass: 63.546000 reduced_to: 46 - symbol: O # 49 coordinates: [ 0.918418870000000, 0.220692030000000, 0.289375930000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.918418870000000, 0.554025363333333, 0.289375930000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.918418870000000, 0.887358696666667, 0.289375930000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.940102500000000, 0.110180190000000, 0.522112690000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.940102500000000, 0.443513523333333, 0.522112690000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 54 coordinates: [ 0.940102500000000, 0.776846856666667, 0.522112690000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 55 coordinates: [ 0.875582640000000, 0.214244226666667, 0.703190420000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.875582640000000, 0.547577560000000, 0.703190420000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.875582640000000, 0.880910893333333, 0.703190420000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 58 coordinates: [ 0.833183810000000, 0.282460166666667, 0.114717380000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.833183810000000, 0.615793500000000, 0.114717380000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 60 coordinates: [ 0.833183810000000, 0.949126833333333, 0.114717380000000 ] mass: 15.999400 reduced_to: 58 - 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