# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/86908b7b-3705-46fd-85b3-2c7fe3d15ca1/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 Sr4Al6SO12 / I-43m (217) / materials id 8877](https://mdr.nims.go.jp/datasets/2fc05bff-7071-4791-b316-b8957bc3bacf)

## 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: "I-43m"  number: 217  Hall_symbol: "I -4 2 3"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -4.633805230000000,     4.633805230000000,     4.633805230000000 ] # a  - [     4.633805230000000,    -4.633805230000000,     4.633805230000000 ] # b  - [     4.633805230000000,     4.633805230000000,    -4.633805230000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.594941220000000,  0.291792840000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.405058780000000,  0.696851620000000,  0.405058780000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.291792840000000,  0.594941220000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.594941220000000,  0.291792840000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.303148380000000,  0.708207160000000,  0.708207160000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.708207160000000,  0.708207160000000,  0.303148380000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.708207160000000,  0.303148380000000,  0.708207160000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.291792840000000,  0.000000000000000,  0.594941220000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.594941220000000,  0.000000000000000,  0.291792840000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.696851620000000,  0.405058780000000,  0.405058780000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.000000000000000,  0.291792840000000,  0.594941220000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.405058780000000,  0.405058780000000,  0.696851620000000 ]    mass: 15.999400  - symbol: Al # 13    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 26.981539  - symbol: Al # 14    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 26.981539  - symbol: Al # 15    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 26.981539  - symbol: Al # 16    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 26.981539  - symbol: Al # 17    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 18    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: S  # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000  - symbol: Sr # 20    coordinates: [  0.365611080000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000  - symbol: Sr # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.365611080000000 ]    mass: 87.620000  - symbol: Sr # 22    coordinates: [  0.634388920000000,  0.634388920000000,  0.634388920000000 ]    mass: 87.620000  - symbol: Sr # 23    coordinates: [  0.000000000000000,  0.365611080000000,  0.000000000000000 ]    mass: 87.620000  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.107902679370924,     0.107902679370924 ] # a*  - [     0.107902679370924,     0.000000000000000,     0.107902679370924 ] # b*  - [     0.107902679370924,     0.107902679370924,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     9.267610460000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.267610460000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.267610460000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.848425810000000,  0.151574190000000,  0.443367030000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.348425810000000,  0.056632970000000,  0.348425810000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.151574190000000,  0.848425810000000,  0.443367030000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.443367030000000,  0.848425810000000,  0.151574190000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.556632970000000,  0.151574190000000,  0.151574190000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.151574190000000,  0.151574190000000,  0.556632970000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.151574190000000,  0.556632970000000,  0.151574190000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.151574190000000,  0.443367030000000,  0.848425810000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.848425810000000,  0.443367030000000,  0.151574190000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.056632970000000,  0.348425810000000,  0.348425810000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.443367030000000,  0.151574190000000,  0.848425810000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.348425810000000,  0.348425810000000,  0.056632970000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.348425810000000,  0.651574190000000,  0.943367030000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.848425810000000,  0.556632970000000,  0.848425810000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.651574190000000,  0.348425810000000,  0.943367030000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.943367030000000,  0.348425810000000,  0.651574190000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.056632970000000,  0.651574190000000,  0.651574190000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.651574190000000,  0.651574190000000,  0.056632970000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.651574190000000,  0.056632970000000,  0.651574190000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.651574190000000,  0.943367030000000,  0.348425810000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.348425810000000,  0.943367030000000,  0.651574190000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.556632970000000,  0.848425810000000,  0.848425810000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.943367030000000,  0.651574190000000,  0.348425810000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.848425810000000,  0.848425810000000,  0.556632970000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Al # 25    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 25  - symbol: Al # 26    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 26  - symbol: Al # 27    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 27  - symbol: Al # 28    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 28  - symbol: Al # 29    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 29  - symbol: Al # 30    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 30  - symbol: Al # 31    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 25  - symbol: Al # 32    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 26  - symbol: Al # 33    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 27  - symbol: Al # 34    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 28  - symbol: Al # 35    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 29  - symbol: Al # 36    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 30  - symbol: S  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: Sr # 39    coordinates: [  0.817194460000000,  0.182805540000000,  0.182805540000000 ]    mass: 87.620000    reduced_to: 39  - symbol: Sr # 40    coordinates: [  0.182805540000000,  0.182805540000000,  0.817194460000000 ]    mass: 87.620000    reduced_to: 40  - symbol: Sr # 41    coordinates: [  0.317194460000000,  0.317194460000000,  0.317194460000000 ]    mass: 87.620000    reduced_to: 41  - symbol: Sr # 42    coordinates: [  0.182805540000000,  0.817194460000000,  0.182805540000000 ]    mass: 87.620000    reduced_to: 42  - symbol: Sr # 43    coordinates: [  0.317194460000000,  0.682805540000000,  0.682805540000000 ]    mass: 87.620000    reduced_to: 39  - symbol: Sr # 44    coordinates: [  0.682805540000000,  0.682805540000000,  0.317194460000000 ]    mass: 87.620000    reduced_to: 40  - symbol: Sr # 45    coordinates: [  0.817194460000000,  0.817194460000000,  0.817194460000000 ]    mass: 87.620000    reduced_to: 41  - symbol: Sr # 46    coordinates: [  0.682805540000000,  0.317194460000000,  0.682805540000000 ]    mass: 87.620000    reduced_to: 42supercell:  lattice:  - [     9.267610460000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.267610460000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.267610460000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.848425810000000,  0.151574190000000,  0.443367030000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.348425810000000,  0.056632970000000,  0.348425810000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.151574190000000,  0.848425810000000,  0.443367030000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.443367030000000,  0.848425810000000,  0.151574190000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.556632970000000,  0.151574190000000,  0.151574190000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.151574190000000,  0.151574190000000,  0.556632970000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.151574190000000,  0.556632970000000,  0.151574190000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.151574190000000,  0.443367030000000,  0.848425810000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.848425810000000,  0.443367030000000,  0.151574190000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.056632970000000,  0.348425810000000,  0.348425810000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.443367030000000,  0.151574190000000,  0.848425810000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.348425810000000,  0.348425810000000,  0.056632970000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.348425810000000,  0.651574190000000,  0.943367030000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.848425810000000,  0.556632970000000,  0.848425810000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.651574190000000,  0.348425810000000,  0.943367030000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.943367030000000,  0.348425810000000,  0.651574190000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.056632970000000,  0.651574190000000,  0.651574190000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.651574190000000,  0.651574190000000,  0.056632970000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.651574190000000,  0.056632970000000,  0.651574190000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.651574190000000,  0.943367030000000,  0.348425810000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.348425810000000,  0.943367030000000,  0.651574190000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.556632970000000,  0.848425810000000,  0.848425810000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.943367030000000,  0.651574190000000,  0.348425810000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.848425810000000,  0.848425810000000,  0.556632970000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Al # 25    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 25  - symbol: Al # 26    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 26  - symbol: Al # 27    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 27  - symbol: Al # 28    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 28  - symbol: Al # 29    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 29  - symbol: Al # 30    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 30  - symbol: Al # 31    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 25  - symbol: Al # 32    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 26  - symbol: Al # 33    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 27  - symbol: Al # 34    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 28  - symbol: Al # 35    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 29  - symbol: Al # 36    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 30  - symbol: S  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: Sr # 39    coordinates: [  0.817194460000000,  0.182805540000000,  0.182805540000000 ]    mass: 87.620000    reduced_to: 39  - symbol: Sr # 40    coordinates: [  0.182805540000000,  0.182805540000000,  0.817194460000000 ]    mass: 87.620000    reduced_to: 40  - symbol: Sr # 41    coordinates: [  0.317194460000000,  0.317194460000000,  0.317194460000000 ]    mass: 87.620000    reduced_to: 41  - symbol: Sr # 42    coordinates: [  0.182805540000000,  0.817194460000000,  0.182805540000000 ]    mass: 87.620000    reduced_to: 42  - symbol: Sr # 43    coordinates: [  0.317194460000000,  0.682805540000000,  0.682805540000000 ]    mass: 87.620000    reduced_to: 39  - symbol: Sr # 44    coordinates: [  0.682805540000000,  0.682805540000000,  0.317194460000000 ]    mass: 87.620000    reduced_to: 40  - symbol: Sr # 45    coordinates: [  0.817194460000000,  0.817194460000000,  0.817194460000000 ]    mass: 87.620000    reduced_to: 41  - symbol: Sr # 46    coordinates: [  0.682805540000000,  0.317194460000000,  0.682805540000000 ]    mass: 87.620000    reduced_to: 42displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.2051291000000000, -0.1573130100000000, -0.0180167500000000 ]  - [   0.0046624400000000, -0.0015159700000000, -0.0017433200000000 ]  - [   0.0011174500000000, -0.0022233000000000, -0.0001997000000000 ]  - [   0.0023598800000000,  0.0007586700000000,  0.0012405700000000 ]  - [   0.0015872300000000, -0.0011779500000000,  0.0020282500000000 ]  - [   0.0167765400000000, -0.0007500700000000,  0.0074265200000000 ]  - [   0.0008621900000000,  0.0016509400000000, -0.0018332900000000 ]  - [   0.0008575500000000,  0.0007670100000000,  0.0007566400000000 ]  - [  -0.0026143500000000, -0.0002529200000000, -0.0011807900000000 ]  - [   0.0090702000000000,  0.0151619500000000, -0.0072112400000000 ]  - [   0.0027776700000000, -0.0009270900000000, -0.0006117100000000 ]  - [   0.0015701900000000, -0.0006084400000000, -0.0005153200000000 ]  - [   0.0011923700000000,  0.0008968400000000, -0.0000578900000000 ]  - [  -0.0013847500000000,  0.0008591800000000,  0.0009243800000000 ]  - [  -0.0002402500000000, -0.0007582300000000, -0.0009823200000000 ]  - [  -0.0029042600000000,  0.0066157100000000,  0.0071682700000000 ]  - [  -0.0000693500000000,  0.0010967300000000,  0.0004502800000000 ]  - [  -0.0004765600000000,  0.0006075300000000,  0.0003911700000000 ]  - 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