# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fff6c322-af79-4cb7-8418-2d763bbbae7b/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 Cs3AlGe2O7 / C2/c (15) / materials id 561315](https://mdr.nims.go.jp/datasets/979b6e59-3fe4-45e4-aa15-afd2bdd6658a) ## 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, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.805104040000000, -8.586164560000000, -0.011055975000000 ] # a - [ 4.805104040000000, 8.586164560000000, -0.011055975000000 ] # b - [ -4.568283640000000, 0.000000000000000, 6.128833650000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.017621060000000, 0.409103800000000, 0.734452850000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.011566580000000, 0.988433420000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.409103800000000, 0.017621060000000, 0.234452850000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.988433420000000, 0.011566580000000, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.590896200000000, 0.982378940000000, 0.765547150000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.982378940000000, 0.590896200000000, 0.265547150000000 ] mass: 132.905452 - symbol: Al # 7 coordinates: [ 0.440925520000000, 0.559074480000000, 0.750000000000000 ] mass: 26.981539 - symbol: Al # 8 coordinates: [ 0.559074480000000, 0.440925520000000, 0.250000000000000 ] mass: 26.981539 - symbol: Ge # 9 coordinates: [ 0.435468350000000, 0.235989010000000, 0.759618240000000 ] mass: 72.640000 - symbol: Ge # 10 coordinates: [ 0.764010990000000, 0.564531650000000, 0.740381760000000 ] mass: 72.640000 - symbol: Ge # 11 coordinates: [ 0.235989010000000, 0.435468350000000, 0.259618240000000 ] mass: 72.640000 - symbol: Ge # 12 coordinates: [ 0.564531650000000, 0.764010990000000, 0.240381760000000 ] mass: 72.640000 - symbol: O # 13 coordinates: [ 0.336896950000000, 0.342213190000000, 0.734069260000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.342213190000000, 0.336896950000000, 0.234069260000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.725934880000000, 0.479895960000000, 0.476626620000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.657786810000000, 0.663103050000000, 0.765930740000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.727752010000000, 0.001241190000000, 0.444465620000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.274065120000000, 0.520104040000000, 0.523373380000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.001241190000000, 0.727752010000000, 0.944465620000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.479895960000000, 0.725934880000000, 0.976626620000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.353919180000000, 0.646080820000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.663103050000000, 0.657786810000000, 0.265930740000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.998758810000000, 0.272247990000000, 0.055534380000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.646080820000000, 0.353919180000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.272247990000000, 0.998758810000000, 0.555534380000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.520104040000000, 0.274065120000000, 0.023373380000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.104234784425042, -0.058233218861112, 0.077694074860043 ] # a* - [ 0.104234784425043, 0.058233218861112, 0.077694074860043 ] # b* - [ 0.000376064105030, 0.000000000000000, 0.163443490997443 ] # c*unit_cell: lattice: - [ 9.610208080000000, 0.000000000000000, -0.022111950000000 ] # a - [ 0.000000000000000, 17.172329120000001, 0.000000000000000 ] # b - [ -4.568283640000000, 0.000000000000000, 6.128833650000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.713362430000000, 0.695741370000000, 0.734452850000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.000000000000000, 0.988433420000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.213362430000000, 0.804258630000000, 0.234452850000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.500000000000000, 0.511566580000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.286637570000000, 0.695741370000000, 0.765547150000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.786637570000000, 0.804258630000000, 0.265547150000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.213362430000000, 0.195741370000000, 0.734452850000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.500000000000000, 0.488433420000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 9 coordinates: [ 0.713362430000000, 0.304258630000000, 0.234452850000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 10 coordinates: [ 0.000000000000000, 0.011566580000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 11 coordinates: [ 0.786637570000000, 0.195741370000000, 0.765547150000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 12 coordinates: [ 0.286637570000000, 0.304258630000000, 0.265547150000000 ] mass: 132.905452 reduced_to: 6 - symbol: Al # 13 coordinates: [ 0.000000000000000, 0.559074480000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.500000000000000, 0.940925520000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 14 - symbol: Al # 15 coordinates: [ 0.500000000000000, 0.059074480000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 16 coordinates: [ 0.000000000000000, 0.440925520000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 14 - symbol: Ge # 17 coordinates: [ 0.335728680000000, 0.900260330000000, 0.759618240000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 18 coordinates: [ 0.664271320000000, 0.900260330000000, 0.740381760000000 ] mass: 72.640000 reduced_to: 18 - symbol: Ge # 19 coordinates: [ 0.835728680000000, 0.599739670000000, 0.259618240000000 ] mass: 72.640000 reduced_to: 19 - symbol: Ge # 20 coordinates: [ 0.164271320000000, 0.599739670000000, 0.240381760000000 ] mass: 72.640000 reduced_to: 20 - symbol: Ge # 21 coordinates: [ 0.835728680000000, 0.400260330000000, 0.759618240000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 22 coordinates: [ 0.164271320000000, 0.400260330000000, 0.740381760000000 ] mass: 72.640000 reduced_to: 18 - symbol: Ge # 23 coordinates: [ 0.335728680000000, 0.099739670000000, 0.259618240000000 ] mass: 72.640000 reduced_to: 19 - symbol: Ge # 24 coordinates: [ 0.664271320000000, 0.099739670000000, 0.240381760000000 ] mass: 72.640000 reduced_to: 20 - symbol: O # 25 coordinates: [ 0.839555070000000, 0.502658120000000, 0.734069260000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.339555070000000, 0.997341880000000, 0.234069260000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.602915420000000, 0.876980540000000, 0.476626620000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.160444930000000, 0.502658120000000, 0.765930740000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.364496600000000, 0.636744590000000, 0.444465620000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.897084580000000, 0.623019460000000, 0.523373380000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.864496600000000, 0.863255410000000, 0.944465620000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.102915420000000, 0.623019460000000, 0.976626620000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.000000000000000, 0.646080820000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.660444930000000, 0.997341880000000, 0.265930740000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.635503400000000, 0.636744590000000, 0.055534380000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.500000000000000, 0.853919180000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.135503400000000, 0.863255410000000, 0.555534380000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.397084580000000, 0.876980540000000, 0.023373380000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.339555070000000, 0.002658120000000, 0.734069260000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 40 coordinates: [ 0.839555070000000, 0.497341880000000, 0.234069260000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 41 coordinates: [ 0.102915420000000, 0.376980540000000, 0.476626620000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 42 coordinates: [ 0.660444930000000, 0.002658120000000, 0.765930740000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 43 coordinates: [ 0.864496600000000, 0.136744590000000, 0.444465620000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 44 coordinates: [ 0.397084580000000, 0.123019460000000, 0.523373380000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 45 coordinates: [ 0.364496600000000, 0.363255410000000, 0.944465620000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 46 coordinates: [ 0.602915420000000, 0.123019460000000, 0.976626620000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 47 coordinates: [ 0.500000000000000, 0.146080820000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 48 coordinates: [ 0.160444930000000, 0.497341880000000, 0.265930740000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 49 coordinates: [ 0.135503400000000, 0.136744590000000, 0.055534380000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 50 coordinates: [ 0.000000000000000, 0.353919180000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 51 coordinates: [ 0.635503400000000, 0.363255410000000, 0.555534380000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 52 coordinates: [ 0.897084580000000, 0.376980540000000, 0.023373380000000 ] mass: 15.999400 reduced_to: 38supercell: lattice: - [ 9.610208080000000, 0.000000000000000, -0.022111950000000 ] # a - [ 0.000000000000000, 17.172329120000001, 0.000000000000000 ] # b - [ -9.136567280000000, 0.000000000000000, 12.257667300000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.713362430000000, 0.695741370000000, 0.367226425000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.713362430000000, 0.695741370000000, 0.867226425000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.988433420000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.000000000000000, 0.988433420000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 5 coordinates: [ 0.213362430000000, 0.804258630000000, 0.117226425000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.213362430000000, 0.804258630000000, 0.617226425000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.500000000000000, 0.511566580000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.500000000000000, 0.511566580000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 9 coordinates: [ 0.286637570000000, 0.695741370000000, 0.382773575000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.286637570000000, 0.695741370000000, 0.882773575000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.786637570000000, 0.804258630000000, 0.132773575000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 12 coordinates: [ 0.786637570000000, 0.804258630000000, 0.632773575000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 13 coordinates: [ 0.213362430000000, 0.195741370000000, 0.367226425000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 14 coordinates: [ 0.213362430000000, 0.195741370000000, 0.867226425000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 15 coordinates: [ 0.500000000000000, 0.488433420000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 16 coordinates: [ 0.500000000000000, 0.488433420000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 17 coordinates: [ 0.713362430000000, 0.304258630000000, 0.117226425000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 18 coordinates: [ 0.713362430000000, 0.304258630000000, 0.617226425000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 19 coordinates: [ 0.000000000000000, 0.011566580000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 20 coordinates: [ 0.000000000000000, 0.011566580000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 21 coordinates: [ 0.786637570000000, 0.195741370000000, 0.382773575000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 22 coordinates: [ 0.786637570000000, 0.195741370000000, 0.882773575000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 23 coordinates: [ 0.286637570000000, 0.304258630000000, 0.132773575000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 24 coordinates: [ 0.286637570000000, 0.304258630000000, 0.632773575000000 ] mass: 132.905452 reduced_to: 11 - symbol: Al # 25 coordinates: [ 0.000000000000000, 0.559074480000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 26 coordinates: [ 0.000000000000000, 0.559074480000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 27 coordinates: [ 0.500000000000000, 0.940925520000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 27 - symbol: Al # 28 coordinates: [ 0.500000000000000, 0.940925520000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 27 - symbol: Al # 29 coordinates: [ 0.500000000000000, 0.059074480000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 30 coordinates: [ 0.500000000000000, 0.059074480000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 31 coordinates: [ 0.000000000000000, 0.440925520000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 27 - symbol: Al # 32 coordinates: [ 0.000000000000000, 0.440925520000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 27 - symbol: Ge # 33 coordinates: [ 0.335728680000000, 0.900260330000000, 0.379809120000000 ] mass: 72.640000 reduced_to: 33 - 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