# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0f5a5cd7-54fa-4fbb-b441-c93fbf49efc1/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 Na3CuO2 / P4_12_12 (92) / materials id 779502](https://mdr.nims.go.jp/datasets/b3bc00ff-bc7a-4ffa-9a95-b78587ad3643) ## 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: "P4_12_12" number: 92 Hall_symbol: "P 4abw 2nw"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.755333440000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.755333440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.474851780000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.015848050000000, 0.984151950000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.026170860000000, 0.554889630000000, 0.748746450000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.048192030000000, 0.048192030000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.054889630000000, 0.473829140000000, 0.498746450000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.148647080000000, 0.264148290000000, 0.892592220000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.235851710000000, 0.648647080000000, 0.142592220000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.264148290000000, 0.148647080000000, 0.107407780000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.351352920000000, 0.764148290000000, 0.357407780000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.445110370000000, 0.973829140000000, 0.751253550000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.451807970000000, 0.548192030000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.473829140000000, 0.054889630000000, 0.501253550000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.484151950000000, 0.484151950000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 13 coordinates: [ 0.515848050000000, 0.515848050000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.526170860000000, 0.945110370000000, 0.001253550000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.548192030000000, 0.451807970000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.554889630000000, 0.026170860000000, 0.251253550000000 ] mass: 22.989769 - symbol: Na # 17 coordinates: [ 0.648647080000000, 0.235851710000000, 0.857407780000000 ] mass: 22.989769 - symbol: Na # 18 coordinates: [ 0.735851710000000, 0.851352920000000, 0.607407780000000 ] mass: 22.989769 - symbol: Na # 19 coordinates: [ 0.764148290000000, 0.351352920000000, 0.642592220000000 ] mass: 22.989769 - symbol: Na # 20 coordinates: [ 0.851352920000000, 0.735851710000000, 0.392592220000000 ] mass: 22.989769 - symbol: Na # 21 coordinates: [ 0.945110370000000, 0.526170860000000, 0.998746450000000 ] mass: 22.989769 - symbol: Na # 22 coordinates: [ 0.951807970000000, 0.951807970000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 23 coordinates: [ 0.973829140000000, 0.445110370000000, 0.248746450000000 ] mass: 22.989769 - symbol: Na # 24 coordinates: [ 0.984151950000000, 0.015848050000000, 0.250000000000000 ] mass: 22.989769 - symbol: Cu # 25 coordinates: [ 0.235894260000000, 0.763354720000000, 0.593636130000000 ] mass: 63.546000 - symbol: Cu # 26 coordinates: [ 0.236645280000000, 0.764105740000000, 0.906363870000000 ] mass: 63.546000 - symbol: Cu # 27 coordinates: [ 0.263354720000000, 0.264105740000000, 0.343636130000000 ] mass: 63.546000 - symbol: Cu # 28 coordinates: [ 0.264105740000000, 0.263354720000000, 0.656363870000000 ] mass: 63.546000 - symbol: Cu # 29 coordinates: [ 0.735894260000000, 0.736645280000000, 0.156363870000000 ] mass: 63.546000 - 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symbol: O # 40 coordinates: [ 0.494433970000000, 0.260625170000000, 0.660802710000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.505566030000000, 0.739374830000000, 0.160802710000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.534346400000000, 0.234472900000000, 0.087144480000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.734472900000000, 0.965653600000000, 0.837144480000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.739374830000000, 0.505566030000000, 0.839197290000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.760625170000000, 0.005566030000000, 0.410802710000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.765527100000000, 0.465653600000000, 0.412855520000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.965653600000000, 0.734472900000000, 0.162855520000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.994433970000000, 0.239374830000000, 0.089197290000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.128943520963555, 0.000000000000000, 0.000000000000000 ] # a* - 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symbol: Na # 7 coordinates: [ 0.264148290000000, 0.148647080000000, 0.107407780000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.351352920000000, 0.764148290000000, 0.357407780000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.445110370000000, 0.973829140000000, 0.751253550000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.451807970000000, 0.548192030000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.473829140000000, 0.054889630000000, 0.501253550000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.484151950000000, 0.484151950000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.515848050000000, 0.515848050000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.526170860000000, 0.945110370000000, 0.001253550000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.548192030000000, 0.451807970000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.554889630000000, 0.026170860000000, 0.251253550000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 17 coordinates: [ 0.648647080000000, 0.235851710000000, 0.857407780000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.735851710000000, 0.851352920000000, 0.607407780000000 ] mass: 22.989769 reduced_to: 18 - symbol: Na # 19 coordinates: [ 0.764148290000000, 0.351352920000000, 0.642592220000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.851352920000000, 0.735851710000000, 0.392592220000000 ] mass: 22.989769 reduced_to: 20 - symbol: Na # 21 coordinates: [ 0.945110370000000, 0.526170860000000, 0.998746450000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.951807970000000, 0.951807970000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 22 - symbol: Na # 23 coordinates: [ 0.973829140000000, 0.445110370000000, 0.248746450000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.984151950000000, 0.015848050000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 24 - symbol: Cu # 25 coordinates: [ 0.235894260000000, 0.763354720000000, 0.593636130000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 26 coordinates: [ 0.236645280000000, 0.764105740000000, 0.906363870000000 ] mass: 63.546000 reduced_to: 26 - symbol: Cu # 27 coordinates: [ 0.263354720000000, 0.264105740000000, 0.343636130000000 ] mass: 63.546000 reduced_to: 27 - symbol: Cu # 28 coordinates: [ 0.264105740000000, 0.263354720000000, 0.656363870000000 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 29 coordinates: [ 0.735894260000000, 0.736645280000000, 0.156363870000000 ] mass: 63.546000 reduced_to: 29 - symbol: Cu # 30 coordinates: [ 0.736645280000000, 0.735894260000000, 0.843636130000000 ] mass: 63.546000 reduced_to: 30 - symbol: Cu # 31 coordinates: [ 0.763354720000000, 0.235894260000000, 0.406363870000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 32 coordinates: [ 0.764105740000000, 0.236645280000000, 0.093636130000000 ] mass: 63.546000 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.005566030000000, 0.760625170000000, 0.589197290000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.034346400000000, 0.265527100000000, 0.662855520000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.234472900000000, 0.534346400000000, 0.912855520000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.239374830000000, 0.994433970000000, 0.910802710000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.260625170000000, 0.494433970000000, 0.339197290000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.265527100000000, 0.034346400000000, 0.337144480000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.465653600000000, 0.765527100000000, 0.587144480000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.494433970000000, 0.260625170000000, 0.660802710000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.505566030000000, 0.739374830000000, 0.160802710000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.534346400000000, 0.234472900000000, 0.087144480000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.734472900000000, 0.965653600000000, 0.837144480000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.739374830000000, 0.505566030000000, 0.839197290000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.760625170000000, 0.005566030000000, 0.410802710000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.765527100000000, 0.465653600000000, 0.412855520000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.965653600000000, 0.734472900000000, 0.162855520000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.994433970000000, 0.239374830000000, 0.089197290000000 ] mass: 15.999400 reduced_to: 48supercell: lattice: - [ 7.755333440000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.755333440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.474851780000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.015848050000000, 0.984151950000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.026170860000000, 0.554889630000000, 0.748746450000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.048192030000000, 0.048192030000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.054889630000000, 0.473829140000000, 0.498746450000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.148647080000000, 0.264148290000000, 0.892592220000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.235851710000000, 0.648647080000000, 0.142592220000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.264148290000000, 0.148647080000000, 0.107407780000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.351352920000000, 0.764148290000000, 0.357407780000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.445110370000000, 0.973829140000000, 0.751253550000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.451807970000000, 0.548192030000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.473829140000000, 0.054889630000000, 0.501253550000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.484151950000000, 0.484151950000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.515848050000000, 0.515848050000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.526170860000000, 0.945110370000000, 0.001253550000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.548192030000000, 0.451807970000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.554889630000000, 0.026170860000000, 0.251253550000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 17 coordinates: [ 0.648647080000000, 0.235851710000000, 0.857407780000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.735851710000000, 0.851352920000000, 0.607407780000000 ] mass: 22.989769 reduced_to: 18 - symbol: Na # 19 coordinates: [ 0.764148290000000, 0.351352920000000, 0.642592220000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.851352920000000, 0.735851710000000, 0.392592220000000 ] mass: 22.989769 reduced_to: 20 - symbol: Na # 21 coordinates: [ 0.945110370000000, 0.526170860000000, 0.998746450000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.951807970000000, 0.951807970000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 22 - symbol: Na # 23 coordinates: [ 0.973829140000000, 0.445110370000000, 0.248746450000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.984151950000000, 0.015848050000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 24 - symbol: Cu # 25 coordinates: [ 0.235894260000000, 0.763354720000000, 0.593636130000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 26 coordinates: [ 0.236645280000000, 0.764105740000000, 0.906363870000000 ] mass: 63.546000 reduced_to: 26 - symbol: Cu # 27 coordinates: [ 0.263354720000000, 0.264105740000000, 0.343636130000000 ] mass: 63.546000 reduced_to: 27 - symbol: Cu # 28 coordinates: [ 0.264105740000000, 0.263354720000000, 0.656363870000000 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 29 coordinates: [ 0.735894260000000, 0.736645280000000, 0.156363870000000 ] mass: 63.546000 reduced_to: 29 - symbol: Cu # 30 coordinates: [ 0.736645280000000, 0.735894260000000, 0.843636130000000 ] mass: 63.546000 reduced_to: 30 - symbol: Cu # 31 coordinates: [ 0.763354720000000, 0.235894260000000, 0.406363870000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 32 coordinates: [ 0.764105740000000, 0.236645280000000, 0.093636130000000 ] mass: 63.546000 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.005566030000000, 0.760625170000000, 0.589197290000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.034346400000000, 0.265527100000000, 0.662855520000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.234472900000000, 0.534346400000000, 0.912855520000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.239374830000000, 0.994433970000000, 0.910802710000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.260625170000000, 0.494433970000000, 0.339197290000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.265527100000000, 0.034346400000000, 0.337144480000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.465653600000000, 0.765527100000000, 0.587144480000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.494433970000000, 0.260625170000000, 0.660802710000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.505566030000000, 0.739374830000000, 0.160802710000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.534346400000000, 0.234472900000000, 0.087144480000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.734472900000000, 0.965653600000000, 0.837144480000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.739374830000000, 0.505566030000000, 0.839197290000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.760625170000000, 0.005566030000000, 0.410802710000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.765527100000000, 0.465653600000000, 0.412855520000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.965653600000000, 0.734472900000000, 0.162855520000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.994433970000000, 0.239374830000000, 0.089197290000000 ] mass: 15.999400 reduced_to: 48displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0279532400000000, -0.0043130000000000, 0.0013721200000000 ] - [ -0.0014645100000000, 0.0000114900000000, 0.0000663100000000 ] - [ -0.0020472600000000, 0.0000271300000000, -0.0006248100000000 ] - [ -0.0004949300000000, 0.0000645900000000, -0.0003793700000000 ] - [ -0.0009971200000000, 0.0026523300000000, 0.0019216500000000 ] - [ 0.0000071100000000, -0.0002875800000000, 0.0002164100000000 ] - [ 0.0000393500000000, 0.0000860900000000, 0.0004947800000000 ] - [ 0.0002599500000000, 0.0000180700000000, -0.0001996800000000 ] - [ 0.0056871700000000, -0.0000790200000000, 0.0002633900000000 ] - [ 0.0009717700000000, 0.0001186200000000, 0.0003982500000000 ] - 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