# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a7be3784-a254-4b81-8dd1-c3295e97577c/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 AlTlO2 / Fd-3m (227) / materials id 14105](https://mdr.nims.go.jp/datasets/b2195736-1aec-4938-a67f-cd8781c65dc6)

## 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: "Fd-3m"  number: 227  Hall_symbol: "F 4d 2 3 -1d"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,     4.001029165000000,     4.001029165000000 ] # a  - [     4.001029165000000,     0.000000000000000,     4.001029165000000 ] # b  - [     4.001029165000000,     4.001029165000000,     0.000000000000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 15.999400  - symbol: Al # 5    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 26.981539  - symbol: Al # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: Tl # 7    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 204.383300  - symbol: Tl # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 204.383300  reciprocal_lattice: # without 2pi  - [    -0.124967846866470,     0.124967846866470,     0.124967846866470 ] # a*  - [     0.124967846866470,    -0.124967846866470,     0.124967846866470 ] # b*  - [     0.124967846866470,     0.124967846866470,    -0.124967846866470 ] # c*unit_cell:  lattice:  - [     8.002058330000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.002058330000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.002058330000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 7    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 8    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 9    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 11    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 12    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 13    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: Al # 17    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 17  - symbol: Al # 18    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 18  - symbol: Al # 19    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 17  - symbol: Al # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 18  - symbol: Al # 21    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 17  - symbol: Al # 22    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 18  - symbol: Al # 23    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 17  - symbol: Al # 24    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 18  - symbol: Tl # 25    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 25  - symbol: Tl # 26    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 26  - symbol: Tl # 27    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 25  - symbol: Tl # 28    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 26  - symbol: Tl # 29    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 25  - symbol: Tl # 30    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 26  - symbol: Tl # 31    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 25  - symbol: Tl # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 26supercell:  lattice:  - [     8.002058330000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.002058330000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.002058330000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 7    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 8    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 9    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 11    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 12    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 13    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: Al # 17    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 17  - symbol: Al # 18    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 18  - symbol: Al # 19    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 17  - symbol: Al # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 18  - symbol: Al # 21    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 17  - symbol: Al # 22    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 18  - symbol: Al # 23    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 17  - symbol: Al # 24    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 18  - symbol: Tl # 25    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 25  - symbol: Tl # 26    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 26  - symbol: Tl # 27    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 25  - symbol: Tl # 28    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 26  - symbol: Tl # 29    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 25  - symbol: Tl # 30    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 26  - symbol: Tl # 31    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 25  - symbol: Tl # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 26displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1629253800000000,  0.1435919600000000, -0.1435919600000000 ]  - [   0.0115590500000000, -0.0146924800000000, -0.0004665700000000 ]  - [   0.0024110400000000,  0.0007350700000000, -0.0007292100000000 ]  - [   0.0115590500000000,  0.0004665700000000,  0.0146924800000000 ]  - [  -0.0006120500000000, -0.0001453200000000,  0.0001453200000000 ]  - [  -0.0003585400000000,  0.0009559400000000,  0.0007293200000000 ]  - [   0.0024110400000000,  0.0007292100000000, -0.0007350700000000 ]  - 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