# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/188e90f7-76bb-45f6-87d6-7198cf19b434/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 Ba2V(CuS2)3 / C2/c (15) / materials id 560493](https://mdr.nims.go.jp/datasets/16c0398c-bb32-4027-a9eb-3f502fddc63e) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.450162945000000, -4.403451650000000, -0.051139640000000 ] # a - [ 7.450162945000000, 4.403451650000000, -0.051139640000000 ] # b - [ -7.287584360000000, 0.000000000000000, 7.672954820000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.212746920000000, 0.146882560000000, 0.055492140000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.853117440000000, 0.787253080000000, 0.444507860000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.787253080000000, 0.853117440000000, 0.944507860000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.146882560000000, 0.212746920000000, 0.555492140000000 ] mass: 137.327000 - symbol: V # 5 coordinates: [ 0.359406660000000, 0.640593340000000, 0.250000000000000 ] mass: 50.941500 - symbol: V # 6 coordinates: [ 0.640593340000000, 0.359406660000000, 0.750000000000000 ] mass: 50.941500 - symbol: Cu # 7 coordinates: [ 0.347350050000000, 0.667964290000000, 0.506208820000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.667964290000000, 0.347350050000000, 0.006208820000000 ] mass: 63.546000 - symbol: Cu # 9 coordinates: [ 0.335670740000000, 0.664329260000000, 0.750000000000000 ] mass: 63.546000 - symbol: Cu # 10 coordinates: [ 0.664329260000000, 0.335670740000000, 0.250000000000000 ] mass: 63.546000 - symbol: Cu # 11 coordinates: [ 0.652649950000000, 0.332035710000000, 0.493791180000000 ] mass: 63.546000 - symbol: Cu # 12 coordinates: [ 0.332035710000000, 0.652649950000000, 0.993791180000000 ] mass: 63.546000 - symbol: S # 13 coordinates: [ 0.380925460000000, 0.381305100000000, 0.013606320000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.936084010000000, 0.306089890000000, 0.238586370000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.619074540000000, 0.618694900000000, 0.986393680000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.900389960000000, 0.348141180000000, 0.758274370000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.063915990000000, 0.693910110000000, 0.761413630000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.306089890000000, 0.936084010000000, 0.738586370000000 ] mass: 32.065000 - 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symbol: Cu # 18 coordinates: [ 0.492342830000000, 0.160307120000000, 0.993791180000000 ] mass: 63.546000 reduced_to: 18 - symbol: Cu # 19 coordinates: [ 0.507657170000000, 0.160307120000000, 0.506208820000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 20 coordinates: [ 0.507657170000000, 0.839692880000000, 0.006208820000000 ] mass: 63.546000 reduced_to: 14 - symbol: Cu # 21 coordinates: [ 0.000000000000000, 0.664329260000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 22 coordinates: [ 0.500000000000000, 0.835670740000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 16 - symbol: Cu # 23 coordinates: [ 0.992342830000000, 0.339692880000000, 0.493791180000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 24 coordinates: [ 0.992342830000000, 0.660307120000000, 0.993791180000000 ] mass: 63.546000 reduced_to: 18 - symbol: S # 25 coordinates: [ 0.881115280000000, 0.500189820000000, 0.013606320000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.121086950000000, 0.185002940000000, 0.238586370000000 ] mass: 32.065000 reduced_to: 26 - 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symbol: S # 45 coordinates: [ 0.624265570000000, 0.276124390000000, 0.258274370000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 46 coordinates: [ 0.878913050000000, 0.185002940000000, 0.261413630000000 ] mass: 32.065000 reduced_to: 34 - symbol: S # 47 coordinates: [ 0.881115280000000, 0.499810180000000, 0.513606320000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 48 coordinates: [ 0.875734430000000, 0.223875610000000, 0.741725630000000 ] mass: 32.065000 reduced_to: 36supercell: lattice: - [ 14.900325890000000, 0.000000000000000, -0.102279280000000 ] # a - [ 0.000000000000000, 17.613806600000000, 0.000000000000000 ] # b - [ -7.287584360000000, 0.000000000000000, 7.672954820000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.679814740000000, 0.233533910000000, 0.055492140000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.679814740000000, 0.733533910000000, 0.055492140000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.320185260000000, 0.233533910000000, 0.444507860000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.320185260000000, 0.733533910000000, 0.444507860000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 5 coordinates: [ 0.820185260000000, 0.016466090000000, 0.944507860000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.820185260000000, 0.516466090000000, 0.944507860000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.179814740000000, 0.016466090000000, 0.555492140000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.179814740000000, 0.516466090000000, 0.555492140000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 9 coordinates: [ 0.179814740000000, 0.483533910000000, 0.055492140000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 10 coordinates: [ 0.179814740000000, 0.983533910000000, 0.055492140000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 11 coordinates: [ 0.820185260000000, 0.483533910000000, 0.444507860000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 12 coordinates: [ 0.820185260000000, 0.983533910000000, 0.444507860000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 13 coordinates: [ 0.320185260000000, 0.266466090000000, 0.944507860000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 14 coordinates: [ 0.320185260000000, 0.766466090000000, 0.944507860000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 15 coordinates: [ 0.679814740000000, 0.266466090000000, 0.555492140000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 16 coordinates: [ 0.679814740000000, 0.766466090000000, 0.555492140000000 ] mass: 137.327000 reduced_to: 7 - symbol: V # 17 coordinates: [ 0.000000000000000, 0.320296670000000, 0.250000000000000 ] mass: 50.941500 reduced_to: 17 - symbol: V # 18 coordinates: [ 0.000000000000000, 0.820296670000000, 0.250000000000000 ] mass: 50.941500 reduced_to: 17 - symbol: V # 19 coordinates: [ 0.500000000000000, 0.429703330000000, 0.750000000000000 ] mass: 50.941500 reduced_to: 19 - symbol: V # 20 coordinates: [ 0.500000000000000, 0.929703330000000, 0.750000000000000 ] mass: 50.941500 reduced_to: 19 - symbol: V # 21 coordinates: [ 0.500000000000000, 0.070296670000000, 0.250000000000000 ] mass: 50.941500 reduced_to: 17 - symbol: V # 22 coordinates: [ 0.500000000000000, 0.570296670000000, 0.250000000000000 ] mass: 50.941500 reduced_to: 17 - symbol: V # 23 coordinates: [ 0.000000000000000, 0.179703330000000, 0.750000000000000 ] mass: 50.941500 reduced_to: 19 - symbol: V # 24 coordinates: [ 0.000000000000000, 0.679703330000000, 0.750000000000000 ] mass: 50.941500 reduced_to: 19 - symbol: Cu # 25 coordinates: [ 0.007657170000000, 0.330153560000000, 0.506208820000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 26 coordinates: [ 0.007657170000000, 0.830153560000000, 0.506208820000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 27 coordinates: [ 0.007657170000000, 0.169846440000000, 0.006208820000000 ] mass: 63.546000 reduced_to: 27 - symbol: Cu # 28 coordinates: [ 0.007657170000000, 0.669846440000000, 0.006208820000000 ] mass: 63.546000 reduced_to: 27 - symbol: Cu # 29 coordinates: [ 0.500000000000000, 0.082164630000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 29 - symbol: Cu # 30 coordinates: [ 0.500000000000000, 0.582164630000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 29 - symbol: Cu # 31 coordinates: [ 0.000000000000000, 0.167835370000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 32 coordinates: [ 0.000000000000000, 0.667835370000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 33 coordinates: [ 0.492342830000000, 0.419846440000000, 0.493791180000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 34 coordinates: [ 0.492342830000000, 0.919846440000000, 0.493791180000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 35 coordinates: [ 0.492342830000000, 0.080153560000000, 0.993791180000000 ] mass: 63.546000 reduced_to: 35 - symbol: Cu # 36 coordinates: [ 0.492342830000000, 0.580153560000000, 0.993791180000000 ] mass: 63.546000 reduced_to: 35 - symbol: Cu # 37 coordinates: [ 0.507657170000000, 0.080153560000000, 0.506208820000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 38 coordinates: [ 0.507657170000000, 0.580153560000000, 0.506208820000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 39 coordinates: [ 0.507657170000000, 0.419846440000000, 0.006208820000000 ] mass: 63.546000 reduced_to: 27 - symbol: Cu # 40 coordinates: [ 0.507657170000000, 0.919846440000000, 0.006208820000000 ] mass: 63.546000 reduced_to: 27 - symbol: Cu # 41 coordinates: [ 0.000000000000000, 0.332164630000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 29 - symbol: Cu # 42 coordinates: [ 0.000000000000000, 0.832164630000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 29 - symbol: Cu # 43 coordinates: [ 0.500000000000000, 0.417835370000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 44 coordinates: [ 0.500000000000000, 0.917835370000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 45 coordinates: [ 0.992342830000000, 0.169846440000000, 0.493791180000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 46 coordinates: [ 0.992342830000000, 0.669846440000000, 0.493791180000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 47 coordinates: [ 0.992342830000000, 0.330153560000000, 0.993791180000000 ] mass: 63.546000 reduced_to: 35 - symbol: Cu # 48 coordinates: [ 0.992342830000000, 0.830153560000000, 0.993791180000000 ] mass: 63.546000 reduced_to: 35 - symbol: S # 49 coordinates: [ 0.881115280000000, 0.250094910000000, 0.013606320000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.881115280000000, 0.750094910000000, 0.013606320000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.121086950000000, 0.092501470000000, 0.238586370000000 ] mass: 32.065000 reduced_to: 51 - symbol: S # 52 coordinates: [ 0.121086950000000, 0.592501470000000, 0.238586370000000 ] mass: 32.065000 reduced_to: 51 - symbol: S # 53 coordinates: [ 0.618884720000000, 0.499905090000000, 0.986393680000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.618884720000000, 0.999905090000000, 0.986393680000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 55 coordinates: [ 0.624265570000000, 0.361937805000000, 0.758274370000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 56 coordinates: [ 0.624265570000000, 0.861937805000000, 0.758274370000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 57 coordinates: [ 0.378913050000000, 0.157498530000000, 0.761413630000000 ] mass: 32.065000 reduced_to: 57 - 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