# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/84e1bf4b-eb63-4d78-8c60-34253f3de22b/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 BaCu4S3 / Pnma (62) / materials id 654109](https://mdr.nims.go.jp/datasets/b3676c28-6ff6-439f-a346-aa9702740f3f) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.974039480000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.872607900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.237042810000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.249992950000000, 0.250000000000000, 0.506662660000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.250007050000000, 0.750000000000000, 0.006662660000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.749992950000000, 0.250000000000000, 0.993337340000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.750007050000000, 0.750000000000000, 0.493337340000000 ] mass: 137.327000 - symbol: Cu # 5 coordinates: [ 0.873249160000000, 0.750000000000000, 0.245262210000000 ] mass: 63.546000 - symbol: Cu # 6 coordinates: [ 0.126694860000000, 0.750000000000000, 0.254722880000000 ] mass: 63.546000 - symbol: Cu # 7 coordinates: [ 0.626750840000000, 0.250000000000000, 0.745262210000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.373249160000000, 0.750000000000000, 0.254737790000000 ] mass: 63.546000 - symbol: Cu # 9 coordinates: [ 0.522155430000000, 0.250000000000000, 0.342608510000000 ] mass: 63.546000 - symbol: Cu # 10 coordinates: [ 0.626694860000000, 0.750000000000000, 0.245277120000000 ] mass: 63.546000 - symbol: Cu # 11 coordinates: [ 0.977812470000000, 0.250000000000000, 0.342606960000000 ] mass: 63.546000 - symbol: Cu # 12 coordinates: [ 0.522187530000000, 0.750000000000000, 0.842606960000000 ] mass: 63.546000 - symbol: Cu # 13 coordinates: [ 0.022187530000000, 0.750000000000000, 0.657393040000000 ] mass: 63.546000 - symbol: Cu # 14 coordinates: [ 0.477844570000000, 0.750000000000000, 0.657391490000000 ] mass: 63.546000 - symbol: Cu # 15 coordinates: [ 0.126750840000000, 0.250000000000000, 0.754737790000000 ] mass: 63.546000 - symbol: Cu # 16 coordinates: [ 0.373305140000000, 0.250000000000000, 0.754722880000000 ] mass: 63.546000 - symbol: Cu # 17 coordinates: [ 0.977844570000000, 0.750000000000000, 0.842608510000000 ] mass: 63.546000 - symbol: Cu # 18 coordinates: [ 0.477812470000000, 0.250000000000000, 0.157393040000000 ] mass: 63.546000 - symbol: Cu # 19 coordinates: [ 0.873305140000000, 0.250000000000000, 0.745277120000000 ] mass: 63.546000 - symbol: Cu # 20 coordinates: [ 0.022155430000000, 0.250000000000000, 0.157391490000000 ] mass: 63.546000 - symbol: S # 21 coordinates: [ 0.749986580000000, 0.250000000000000, 0.303725340000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.750013420000000, 0.750000000000000, 0.803725340000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.449822460000000, 0.250000000000000, 0.903175660000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.949822460000000, 0.250000000000000, 0.596824340000000 ] mass: 32.065000 - symbol: S # 25 coordinates: [ 0.249986580000000, 0.250000000000000, 0.196274660000000 ] mass: 32.065000 - symbol: S # 26 coordinates: [ 0.050177540000000, 0.750000000000000, 0.403175660000000 ] mass: 32.065000 - symbol: S # 27 coordinates: [ 0.949808260000000, 0.750000000000000, 0.096818950000000 ] mass: 32.065000 - symbol: S # 28 coordinates: [ 0.550177540000000, 0.750000000000000, 0.096824340000000 ] mass: 32.065000 - symbol: S # 29 coordinates: [ 0.449808260000000, 0.750000000000000, 0.403181050000000 ] mass: 32.065000 - symbol: S # 30 coordinates: [ 0.550191740000000, 0.250000000000000, 0.596818950000000 ] mass: 32.065000 - symbol: S # 31 coordinates: [ 0.050191740000000, 0.250000000000000, 0.903181050000000 ] mass: 32.065000 - symbol: S # 32 coordinates: [ 0.250013420000000, 0.750000000000000, 0.696274660000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.100260280902758, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.258223921920936, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.070239305545784 ] # c*unit_cell: lattice: - [ 9.974039480000000, -0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.872607900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.237042810000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.249992950000000, 0.250000000000000, 0.506662660000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.250007050000000, 0.750000000000000, 0.006662660000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.749992950000000, 0.250000000000000, 0.993337340000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.750007050000000, 0.750000000000000, 0.493337340000000 ] mass: 137.327000 reduced_to: 4 - symbol: Cu # 5 coordinates: [ 0.873249160000000, 0.750000000000000, 0.245262210000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.126694860000000, 0.750000000000000, 0.254722880000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.626750840000000, 0.250000000000000, 0.745262210000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.373249160000000, 0.750000000000000, 0.254737790000000 ] mass: 63.546000 reduced_to: 8 - symbol: Cu # 9 coordinates: [ 0.522155430000000, 0.250000000000000, 0.342608510000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.626694860000000, 0.750000000000000, 0.245277120000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 11 coordinates: [ 0.977812470000000, 0.250000000000000, 0.342606960000000 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 12 coordinates: [ 0.522187530000000, 0.750000000000000, 0.842606960000000 ] mass: 63.546000 reduced_to: 12 - symbol: Cu # 13 coordinates: [ 0.022187530000000, 0.750000000000000, 0.657393040000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.477844570000000, 0.750000000000000, 0.657391490000000 ] mass: 63.546000 reduced_to: 14 - symbol: Cu # 15 coordinates: [ 0.126750840000000, 0.250000000000000, 0.754737790000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.373305140000000, 0.250000000000000, 0.754722880000000 ] mass: 63.546000 reduced_to: 16 - symbol: Cu # 17 coordinates: [ 0.977844570000000, 0.750000000000000, 0.842608510000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.477812470000000, 0.250000000000000, 0.157393040000000 ] mass: 63.546000 reduced_to: 18 - symbol: Cu # 19 coordinates: [ 0.873305140000000, 0.250000000000000, 0.745277120000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 20 coordinates: [ 0.022155430000000, 0.250000000000000, 0.157391490000000 ] mass: 63.546000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.749986580000000, 0.250000000000000, 0.303725340000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.750013420000000, 0.750000000000000, 0.803725340000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.449822460000000, 0.250000000000000, 0.903175660000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.949822460000000, 0.250000000000000, 0.596824340000000 ] mass: 32.065000 reduced_to: 24 - symbol: S # 25 coordinates: [ 0.249986580000000, 0.250000000000000, 0.196274660000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.050177540000000, 0.750000000000000, 0.403175660000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.949808260000000, 0.750000000000000, 0.096818950000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.550177540000000, 0.750000000000000, 0.096824340000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 29 coordinates: [ 0.449808260000000, 0.750000000000000, 0.403181050000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.550191740000000, 0.250000000000000, 0.596818950000000 ] mass: 32.065000 reduced_to: 30 - symbol: S # 31 coordinates: [ 0.050191740000000, 0.250000000000000, 0.903181050000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.250013420000000, 0.750000000000000, 0.696274660000000 ] mass: 32.065000 reduced_to: 32supercell: lattice: - [ 9.974039480000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.617823700000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.237042810000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.249992950000000, 0.083333333333333, 0.506662660000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.249992950000000, 0.416666666666667, 0.506662660000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.249992950000000, 0.750000000000000, 0.506662660000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.250007050000000, 0.250000000000000, 0.006662660000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.250007050000000, 0.583333333333333, 0.006662660000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 6 coordinates: [ 0.250007050000000, 0.916666666666667, 0.006662660000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 7 coordinates: [ 0.749992950000000, 0.083333333333333, 0.993337340000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.749992950000000, 0.416666666666667, 0.993337340000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 9 coordinates: [ 0.749992950000000, 0.750000000000000, 0.993337340000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 10 coordinates: [ 0.750007050000000, 0.250000000000000, 0.493337340000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 11 coordinates: [ 0.750007050000000, 0.583333333333333, 0.493337340000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 12 coordinates: [ 0.750007050000000, 0.916666666666667, 0.493337340000000 ] mass: 137.327000 reduced_to: 10 - symbol: Cu # 13 coordinates: [ 0.873249160000000, 0.250000000000000, 0.245262210000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.873249160000000, 0.583333333333333, 0.245262210000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.873249160000000, 0.916666666666667, 0.245262210000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 16 coordinates: [ 0.126694860000000, 0.250000000000000, 0.254722880000000 ] mass: 63.546000 reduced_to: 16 - symbol: Cu # 17 coordinates: [ 0.126694860000000, 0.583333333333333, 0.254722880000000 ] mass: 63.546000 reduced_to: 16 - symbol: Cu # 18 coordinates: [ 0.126694860000000, 0.916666666666667, 0.254722880000000 ] mass: 63.546000 reduced_to: 16 - symbol: Cu # 19 coordinates: [ 0.626750840000000, 0.083333333333333, 0.745262210000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 20 coordinates: [ 0.626750840000000, 0.416666666666667, 0.745262210000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 21 coordinates: [ 0.626750840000000, 0.750000000000000, 0.745262210000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 22 coordinates: [ 0.373249160000000, 0.250000000000000, 0.254737790000000 ] mass: 63.546000 reduced_to: 22 - symbol: Cu # 23 coordinates: [ 0.373249160000000, 0.583333333333333, 0.254737790000000 ] mass: 63.546000 reduced_to: 22 - symbol: Cu # 24 coordinates: [ 0.373249160000000, 0.916666666666667, 0.254737790000000 ] mass: 63.546000 reduced_to: 22 - symbol: Cu # 25 coordinates: [ 0.522155430000000, 0.083333333333333, 0.342608510000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 26 coordinates: [ 0.522155430000000, 0.416666666666667, 0.342608510000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 27 coordinates: [ 0.522155430000000, 0.750000000000000, 0.342608510000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 28 coordinates: [ 0.626694860000000, 0.250000000000000, 0.245277120000000 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 29 coordinates: [ 0.626694860000000, 0.583333333333333, 0.245277120000000 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 30 coordinates: [ 0.626694860000000, 0.916666666666667, 0.245277120000000 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 31 coordinates: [ 0.977812470000000, 0.083333333333333, 0.342606960000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 32 coordinates: [ 0.977812470000000, 0.416666666666667, 0.342606960000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 33 coordinates: [ 0.977812470000000, 0.750000000000000, 0.342606960000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 34 coordinates: [ 0.522187530000000, 0.250000000000000, 0.842606960000000 ] mass: 63.546000 reduced_to: 34 - symbol: Cu # 35 coordinates: [ 0.522187530000000, 0.583333333333333, 0.842606960000000 ] mass: 63.546000 reduced_to: 34 - symbol: Cu # 36 coordinates: [ 0.522187530000000, 0.916666666666667, 0.842606960000000 ] mass: 63.546000 reduced_to: 34 - symbol: Cu # 37 coordinates: [ 0.022187530000000, 0.250000000000000, 0.657393040000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 38 coordinates: [ 0.022187530000000, 0.583333333333333, 0.657393040000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 39 coordinates: [ 0.022187530000000, 0.916666666666667, 0.657393040000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 40 coordinates: [ 0.477844570000000, 0.250000000000000, 0.657391490000000 ] mass: 63.546000 reduced_to: 40 - symbol: Cu # 41 coordinates: [ 0.477844570000000, 0.583333333333333, 0.657391490000000 ] mass: 63.546000 reduced_to: 40 - symbol: Cu # 42 coordinates: [ 0.477844570000000, 0.916666666666667, 0.657391490000000 ] mass: 63.546000 reduced_to: 40 - symbol: Cu # 43 coordinates: [ 0.126750840000000, 0.083333333333333, 0.754737790000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 44 coordinates: [ 0.126750840000000, 0.416666666666667, 0.754737790000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 45 coordinates: [ 0.126750840000000, 0.750000000000000, 0.754737790000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 46 coordinates: [ 0.373305140000000, 0.083333333333333, 0.754722880000000 ] mass: 63.546000 reduced_to: 46 - symbol: Cu # 47 coordinates: [ 0.373305140000000, 0.416666666666667, 0.754722880000000 ] mass: 63.546000 reduced_to: 46 - symbol: Cu # 48 coordinates: [ 0.373305140000000, 0.750000000000000, 0.754722880000000 ] mass: 63.546000 reduced_to: 46 - symbol: Cu # 49 coordinates: [ 0.977844570000000, 0.250000000000000, 0.842608510000000 ] mass: 63.546000 reduced_to: 49 - 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