# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/69c88f11-e61b-479a-b029-5535a5e94d21/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 Sr3SiO5 / I4/mcm (140) / materials id 979932](https://mdr.nims.go.jp/datasets/fcacc1cb-3246-4beb-b26d-b51f614c3aea) ## 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: "I4/mcm" number: 140 Hall_symbol: "-I 4 2c"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -3.416499720000000, 3.416499720000000, 5.401287500000000 ] # a - [ 3.416499720000000, -3.416499720000000, 5.401287500000000 ] # b - [ 3.416499720000000, 3.416499720000000, -5.401287500000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.318835710000000, 0.818835710000000, 0.137671420000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.681164290000000, 0.181164290000000, 0.862328580000000 ] mass: 87.620000 - symbol: Sr # 5 coordinates: [ 0.181164290000000, 0.318835710000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 6 coordinates: [ 0.818835710000000, 0.681164290000000, 0.500000000000000 ] mass: 87.620000 - symbol: Si # 7 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.791623350000000, 0.022658390000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.522658390000000, 0.291623350000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.708376650000000, 0.208376650000000, 0.231035040000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.977341610000000, 0.477341610000000, 0.768964960000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.477341610000000, 0.708376650000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.208376650000000, 0.977341610000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.291623350000000, 0.791623350000000, 0.768964960000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.022658390000000, 0.522658390000000, 0.231035040000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.146348614364880, 0.092570521380319 ] # a* - [ 0.146348614364880, 0.000000000000000, 0.092570521380319 ] # b* - [ 0.146348614364880, 0.146348614364880, 0.000000000000000 ] # c*unit_cell: lattice: - [ 6.832999440000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.832999440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.802574999999999 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.318835710000000, 0.818835710000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.681164290000000, 0.181164290000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.818835710000000, 0.681164290000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 5 - 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symbol: O # 33 coordinates: [ 0.865517520000000, 0.634482480000000, 0.842859130000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 34 coordinates: [ 0.134482480000000, 0.365517520000000, 0.842859130000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 35 coordinates: [ 0.634482480000000, 0.134482480000000, 0.157140870000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 36 coordinates: [ 0.365517520000000, 0.865517520000000, 0.157140870000000 ] mass: 15.999400 reduced_to: 26supercell: lattice: - [ 13.665998880000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.665998880000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.802574999999999 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 9 coordinates: [ 0.159417855000000, 0.409417855000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.659417855000000, 0.409417855000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 11 coordinates: [ 0.159417855000000, 0.909417855000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 12 coordinates: [ 0.659417855000000, 0.909417855000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 13 coordinates: [ 0.340582145000000, 0.090582145000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.840582145000000, 0.090582145000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 15 coordinates: [ 0.340582145000000, 0.590582145000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 16 coordinates: [ 0.840582145000000, 0.590582145000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 17 coordinates: [ 0.409417855000000, 0.340582145000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.909417855000000, 0.340582145000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 19 coordinates: [ 0.409417855000000, 0.840582145000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 20 coordinates: [ 0.909417855000000, 0.840582145000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 21 coordinates: [ 0.090582145000000, 0.159417855000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 21 - 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symbol: Si # 49 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 50 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 51 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 52 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 53 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 54 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 55 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 56 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 57 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 58 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 59 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 60 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 61 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 62 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 63 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 64 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 53 - symbol: O # 65 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 65 - 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