# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4c3fd3f1-1a4a-4612-a3a2-8eff380c9534/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 Cs3Cu5O4 / P2_1/c (14) / materials id 16543](https://mdr.nims.go.jp/datasets/6990432b-779d-470a-a618-072cd307e08b) ## 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:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.282430900000000, 0.000000000000000, -0.003101070000000 ] # a - [ 0.000000000000000, 7.320288590000000, 0.000000000000000 ] # b - 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symbol: Cs # 40 coordinates: [ 0.680326400000000, 0.584522110000000, 0.609836130000000 ] mass: 132.905452 - symbol: Cs # 41 coordinates: [ 0.726015710000000, 0.298865550000000, 0.915315560000000 ] mass: 132.905452 - symbol: Cs # 42 coordinates: [ 0.273984290000000, 0.798865550000000, 0.584684440000000 ] mass: 132.905452 - symbol: Cs # 43 coordinates: [ 0.273984290000000, 0.701134450000000, 0.084684440000000 ] mass: 132.905452 - symbol: Cs # 44 coordinates: [ 0.726015710000000, 0.201134450000000, 0.415315560000000 ] mass: 132.905452 - symbol: Cs # 45 coordinates: [ 0.893828230000000, 0.827679980000000, 0.905030160000000 ] mass: 132.905452 - symbol: Cs # 46 coordinates: [ 0.106171770000000, 0.327679980000000, 0.594969840000000 ] mass: 132.905452 - symbol: Cs # 47 coordinates: [ 0.106171770000000, 0.172320020000000, 0.094969840000000 ] mass: 132.905452 - symbol: Cs # 48 coordinates: [ 0.893828230000000, 0.672320020000000, 0.405030160000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - 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symbol: O # 18 coordinates: [ 0.862946640000000, 0.580132345000000, 0.628418600000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.137053360000000, 0.330132345000000, 0.871581400000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.137053360000000, 0.830132345000000, 0.871581400000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.137053360000000, 0.419867655000000, 0.371581400000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.137053360000000, 0.919867655000000, 0.371581400000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.862946640000000, 0.169867655000000, 0.128418600000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.862946640000000, 0.669867655000000, 0.128418600000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.460416500000000, 0.233986325000000, 0.863607410000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.460416500000000, 0.733986325000000, 0.863607410000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.539583500000000, 0.483986325000000, 0.636392590000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.539583500000000, 0.983986325000000, 0.636392590000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.539583500000000, 0.266013675000000, 0.136392590000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.539583500000000, 0.766013675000000, 0.136392590000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.460416500000000, 0.016013675000000, 0.363607410000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.460416500000000, 0.516013675000000, 0.363607410000000 ] mass: 15.999400 reduced_to: 31 - symbol: Cu # 33 coordinates: [ 0.931076060000000, 0.463742750000000, 0.626658750000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 34 coordinates: [ 0.931076060000000, 0.963742750000000, 0.626658750000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 35 coordinates: [ 0.570770960000000, 0.476180765000000, 0.766204180000000 ] mass: 63.546000 reduced_to: 35 - symbol: Cu # 36 coordinates: [ 0.570770960000000, 0.976180765000000, 0.766204180000000 ] mass: 63.546000 reduced_to: 35 - symbol: Cu # 37 coordinates: [ 0.429229040000000, 0.023819235000000, 0.233795820000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 38 coordinates: [ 0.429229040000000, 0.523819235000000, 0.233795820000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 39 coordinates: [ 0.570770960000000, 0.273819235000000, 0.266204180000000 ] mass: 63.546000 reduced_to: 39 - symbol: Cu # 40 coordinates: [ 0.570770960000000, 0.773819235000000, 0.266204180000000 ] mass: 63.546000 reduced_to: 39 - symbol: Cu # 41 coordinates: [ 0.935023980000000, 0.159506140000000, 0.258981600000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 42 coordinates: [ 0.935023980000000, 0.659506140000000, 0.258981600000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 43 coordinates: [ 0.064976020000000, 0.409506140000000, 0.241018400000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 44 coordinates: [ 0.064976020000000, 0.909506140000000, 0.241018400000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 45 coordinates: [ 0.064976020000000, 0.340493860000000, 0.741018400000000 ] mass: 63.546000 reduced_to: 45 - symbol: Cu # 46 coordinates: [ 0.064976020000000, 0.840493860000000, 0.741018400000000 ] mass: 63.546000 reduced_to: 45 - symbol: Cu # 47 coordinates: [ 0.935023980000000, 0.090493860000000, 0.758981600000000 ] mass: 63.546000 reduced_to: 47 - symbol: Cu # 48 coordinates: [ 0.935023980000000, 0.590493860000000, 0.758981600000000 ] mass: 63.546000 reduced_to: 47 - symbol: Cu # 49 coordinates: [ 0.470314260000000, 0.100568370000000, 0.624936010000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 50 coordinates: [ 0.470314260000000, 0.600568370000000, 0.624936010000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 51 coordinates: [ 0.529685740000000, 0.350568370000000, 0.875063990000000 ] mass: 63.546000 reduced_to: 51 - symbol: Cu # 52 coordinates: [ 0.529685740000000, 0.850568370000000, 0.875063990000000 ] mass: 63.546000 reduced_to: 51 - symbol: Cu # 53 coordinates: [ 0.529685740000000, 0.399431630000000, 0.375063990000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 54 coordinates: [ 0.529685740000000, 0.899431630000000, 0.375063990000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 55 coordinates: [ 0.470314260000000, 0.149431630000000, 0.124936010000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 56 coordinates: [ 0.470314260000000, 0.649431630000000, 0.124936010000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 57 coordinates: [ 0.704565930000000, 0.032216640000000, 0.641133010000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 58 coordinates: [ 0.704565930000000, 0.532216640000000, 0.641133010000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 59 coordinates: [ 0.295434070000000, 0.282216640000000, 0.858866990000000 ] mass: 63.546000 reduced_to: 59 - symbol: Cu # 60 coordinates: [ 0.295434070000000, 0.782216640000000, 0.858866990000000 ] mass: 63.546000 reduced_to: 59 - symbol: Cu # 61 coordinates: [ 0.295434070000000, 0.467783360000000, 0.358866990000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 62 coordinates: [ 0.295434070000000, 0.967783360000000, 0.358866990000000 ] mass: 63.546000 reduced_to: 61 - 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symbol: Cu # 72 coordinates: [ 0.068923940000000, 0.713742750000000, 0.873341250000000 ] mass: 63.546000 reduced_to: 71 - symbol: Cs # 73 coordinates: [ 0.680326400000000, 0.457738945000000, 0.109836130000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 74 coordinates: [ 0.680326400000000, 0.957738945000000, 0.109836130000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 75 coordinates: [ 0.319673600000000, 0.207738945000000, 0.390163870000000 ] mass: 132.905452 reduced_to: 75 - symbol: Cs # 76 coordinates: [ 0.319673600000000, 0.707738945000000, 0.390163870000000 ] mass: 132.905452 reduced_to: 75 - symbol: Cs # 77 coordinates: [ 0.319673600000000, 0.042261055000000, 0.890163870000000 ] mass: 132.905452 reduced_to: 77 - symbol: Cs # 78 coordinates: [ 0.319673600000000, 0.542261055000000, 0.890163870000000 ] mass: 132.905452 reduced_to: 77 - symbol: Cs # 79 coordinates: [ 0.680326400000000, 0.292261055000000, 0.609836130000000 ] mass: 132.905452 reduced_to: 79 - symbol: Cs # 80 coordinates: [ 0.680326400000000, 0.792261055000000, 0.609836130000000 ] mass: 132.905452 reduced_to: 79 - 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