# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/05f601d8-1042-4f5e-a40c-da1da5068550/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 NaY(SiO3)2 / P2_1/c (14) / materials id 560039](https://mdr.nims.go.jp/datasets/cd3eef46-b6c0-4474-907f-0e78cf693255) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.423718120000000, 0.000000000000000, 0.019280030000000 ] # a - [ 0.000000000000000, 13.718216119999999, 0.000000000000000 ] # b - [ -2.575301630000000, 0.000000000000000, 7.142055740000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.133493600000000, 0.771350770000000, 0.551830710000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.866506400000000, 0.271350770000000, 0.948169290000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.866506400000000, 0.228649230000000, 0.448169290000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.133493600000000, 0.728649230000000, 0.051830710000000 ] mass: 22.989769 - symbol: Y # 5 coordinates: [ 0.019040300000000, 0.007189310000000, 0.752377480000000 ] mass: 88.905850 - symbol: Y # 6 coordinates: [ 0.980959700000000, 0.992810690000000, 0.247622520000000 ] mass: 88.905850 - symbol: Y # 7 coordinates: [ 0.980959700000000, 0.507189310000000, 0.747622520000000 ] mass: 88.905850 - symbol: Y # 8 coordinates: [ 0.019040300000000, 0.492810690000000, 0.252377480000000 ] mass: 88.905850 - symbol: Si # 9 coordinates: [ 0.430049920000000, 0.360439200000000, 0.141950810000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.581176000000000, 0.863772470000000, 0.932051990000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.581176000000000, 0.636227530000000, 0.432051990000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.418824000000000, 0.136227530000000, 0.067948010000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.418824000000000, 0.363772470000000, 0.567948010000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.430049920000000, 0.139560800000000, 0.641950810000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.569950080000000, 0.639560800000000, 0.858049190000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.569950080000000, 0.860439200000000, 0.358049190000000 ] mass: 28.085500 - symbol: O # 17 coordinates: [ 0.316853810000000, 0.251356560000000, 0.580909330000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.383711220000000, 0.120289220000000, 0.844193310000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.263869790000000, 0.865220020000000, 0.332146980000000 ] mass: 15.999400 - 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symbol: O # 40 coordinates: [ 0.802502010000000, 0.939006920000000, 0.918867540000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.184139336329120, 0.000000000000000, 0.066397456174922 ] # a* - [ 0.000000000000000, 0.072895775314553, 0.000000000000000 ] # b* - [ -0.000497085441202, 0.000000000000000, 0.139836468855818 ] # c*unit_cell: lattice: - [ 5.423718120000000, 0.000000000000000, 0.019280030000000 ] # a - [ 0.000000000000000, 13.718216119999999, 0.000000000000000 ] # b - [ -2.575301630000000, 0.000000000000000, 7.142055740000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.133493600000000, 0.771350770000000, 0.551830710000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.866506400000000, 0.271350770000000, 0.948169290000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.866506400000000, 0.228649230000000, 0.448169290000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.133493600000000, 0.728649230000000, 0.051830710000000 ] mass: 22.989769 reduced_to: 4 - symbol: Y # 5 coordinates: [ 0.019040300000000, 0.007189310000000, 0.752377480000000 ] mass: 88.905850 reduced_to: 5 - symbol: Y # 6 coordinates: [ 0.980959700000000, 0.992810690000000, 0.247622520000000 ] mass: 88.905850 reduced_to: 6 - symbol: Y # 7 coordinates: [ 0.980959700000000, 0.507189310000000, 0.747622520000000 ] mass: 88.905850 reduced_to: 7 - symbol: Y # 8 coordinates: [ 0.019040300000000, 0.492810690000000, 0.252377480000000 ] mass: 88.905850 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.430049920000000, 0.360439200000000, 0.141950810000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.581176000000000, 0.863772470000000, 0.932051990000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.581176000000000, 0.636227530000000, 0.432051990000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.418824000000000, 0.136227530000000, 0.067948010000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.418824000000000, 0.363772470000000, 0.567948010000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.430049920000000, 0.139560800000000, 0.641950810000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.569950080000000, 0.639560800000000, 0.858049190000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.569950080000000, 0.860439200000000, 0.358049190000000 ] mass: 28.085500 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.316853810000000, 0.251356560000000, 0.580909330000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.383711220000000, 0.120289220000000, 0.844193310000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.263869790000000, 0.865220020000000, 0.332146980000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.316853810000000, 0.248643440000000, 0.080909330000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.283452920000000, 0.622358770000000, 0.301658410000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.736130210000000, 0.134779980000000, 0.667853020000000 ] mass: 15.999400 reduced_to: 22 - 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symbol: O # 32 coordinates: [ 0.210576590000000, 0.065775600000000, 0.513240520000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.197497990000000, 0.439006920000000, 0.581132460000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.616288780000000, 0.620289220000000, 0.655806690000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.683146190000000, 0.748643440000000, 0.419090670000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.716547080000000, 0.122358770000000, 0.198341590000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.383711220000000, 0.379710780000000, 0.344193310000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.736130210000000, 0.365220020000000, 0.167853020000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.789423410000000, 0.934224400000000, 0.486759480000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.802502010000000, 0.939006920000000, 0.918867540000000 ] mass: 15.999400 reduced_to: 40supercell: lattice: - [ 10.847436240000000, 0.000000000000000, 0.038560060000000 ] # a - [ 0.000000000000000, 13.718216119999999, 0.000000000000000 ] # b - [ -2.575301630000000, 0.000000000000000, 7.142055740000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.066746800000000, 0.771350770000000, 0.551830710000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.566746800000000, 0.771350770000000, 0.551830710000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.433253200000000, 0.271350770000000, 0.948169290000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.933253200000000, 0.271350770000000, 0.948169290000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.433253200000000, 0.228649230000000, 0.448169290000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.933253200000000, 0.228649230000000, 0.448169290000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.066746800000000, 0.728649230000000, 0.051830710000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.566746800000000, 0.728649230000000, 0.051830710000000 ] mass: 22.989769 reduced_to: 7 - symbol: Y # 9 coordinates: [ 0.009520150000000, 0.007189310000000, 0.752377480000000 ] mass: 88.905850 reduced_to: 9 - symbol: Y # 10 coordinates: [ 0.509520150000000, 0.007189310000000, 0.752377480000000 ] mass: 88.905850 reduced_to: 9 - symbol: Y # 11 coordinates: [ 0.490479850000000, 0.992810690000000, 0.247622520000000 ] mass: 88.905850 reduced_to: 11 - symbol: Y # 12 coordinates: [ 0.990479850000000, 0.992810690000000, 0.247622520000000 ] mass: 88.905850 reduced_to: 11 - symbol: Y # 13 coordinates: [ 0.490479850000000, 0.507189310000000, 0.747622520000000 ] mass: 88.905850 reduced_to: 13 - symbol: Y # 14 coordinates: [ 0.990479850000000, 0.507189310000000, 0.747622520000000 ] mass: 88.905850 reduced_to: 13 - symbol: Y # 15 coordinates: [ 0.009520150000000, 0.492810690000000, 0.252377480000000 ] mass: 88.905850 reduced_to: 15 - symbol: Y # 16 coordinates: [ 0.509520150000000, 0.492810690000000, 0.252377480000000 ] mass: 88.905850 reduced_to: 15 - symbol: Si # 17 coordinates: [ 0.215024960000000, 0.360439200000000, 0.141950810000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.715024960000000, 0.360439200000000, 0.141950810000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.290588000000000, 0.863772470000000, 0.932051990000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.790588000000000, 0.863772470000000, 0.932051990000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 21 coordinates: [ 0.290588000000000, 0.636227530000000, 0.432051990000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.790588000000000, 0.636227530000000, 0.432051990000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 23 coordinates: [ 0.209412000000000, 0.136227530000000, 0.067948010000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.709412000000000, 0.136227530000000, 0.067948010000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 25 coordinates: [ 0.209412000000000, 0.363772470000000, 0.567948010000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.709412000000000, 0.363772470000000, 0.567948010000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.215024960000000, 0.139560800000000, 0.641950810000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.715024960000000, 0.139560800000000, 0.641950810000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 29 coordinates: [ 0.284975040000000, 0.639560800000000, 0.858049190000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.784975040000000, 0.639560800000000, 0.858049190000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 31 coordinates: [ 0.284975040000000, 0.860439200000000, 0.358049190000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.784975040000000, 0.860439200000000, 0.358049190000000 ] mass: 28.085500 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.158426905000000, 0.251356560000000, 0.580909330000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.658426905000000, 0.251356560000000, 0.580909330000000 ] mass: 15.999400 reduced_to: 33 - 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