# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/78bbb3a8-a585-4b06-99cc-68227c514a50/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 Al6Cd4TeO12 / I-43m (217) / materials id 9535](https://mdr.nims.go.jp/datasets/a5156e48-0d2f-4de1-b7fe-7899abe1ab2e)

## 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:  - [    -4.491384295000000,     4.491384295000000,     4.491384295000000 ] # a  - [     4.491384295000000,    -4.491384295000000,     4.491384295000000 ] # b  - [     4.491384295000000,     4.491384295000000,    -4.491384295000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.714048340000000,  0.275780010000000,  0.275780010000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.438268330000000,  0.724219990000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.275780010000000,  0.275780010000000,  0.714048340000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.724219990000000,  0.000000000000000,  0.438268330000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.724219990000000,  0.438268330000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.561731670000000,  0.561731670000000,  0.285951660000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.438268330000000,  0.000000000000000,  0.724219990000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.275780010000000,  0.714048340000000,  0.275780010000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.285951660000000,  0.561731670000000,  0.561731670000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.561731670000000,  0.285951660000000,  0.561731670000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.000000000000000,  0.724219990000000,  0.438268330000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.438268330000000,  0.724219990000000,  0.000000000000000 ]    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,  0.250000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 16    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 17    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 26.981539  - symbol: Al # 18    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 26.981539  - symbol: Cd # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.643810080000000 ]    mass: 112.411000  - symbol: Cd # 20    coordinates: [  0.000000000000000,  0.643810080000000,  0.000000000000000 ]    mass: 112.411000  - symbol: Cd # 21    coordinates: [  0.643810080000000,  0.000000000000000,  0.000000000000000 ]    mass: 112.411000  - symbol: Cd # 22    coordinates: [  0.356189920000000,  0.356189920000000,  0.356189920000000 ]    mass: 112.411000  - symbol: Te # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 127.600000  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.111324252648926,     0.111324252648926 ] # a*  - [     0.111324252648926,     0.000000000000000,     0.111324252648926 ] # b*  - [     0.111324252648926,     0.111324252648926,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     8.982768589999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.982768589999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.982768589999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.918755840000000,  0.357024170000000,  0.357024170000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.581244160000000,  0.142975830000000,  0.857024170000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.357024170000000,  0.357024170000000,  0.918755840000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.857024170000000,  0.581244160000000,  0.142975830000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.857024170000000,  0.142975830000000,  0.581244160000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.142975830000000,  0.142975830000000,  0.418755840000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.142975830000000,  0.581244160000000,  0.857024170000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.357024170000000,  0.918755840000000,  0.357024170000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.418755840000000,  0.142975830000000,  0.142975830000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.142975830000000,  0.418755840000000,  0.142975830000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.581244160000000,  0.857024170000000,  0.142975830000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.142975830000000,  0.857024170000000,  0.581244160000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.418755840000000,  0.857024170000000,  0.857024170000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.081244160000000,  0.642975830000000,  0.357024170000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.857024170000000,  0.857024170000000,  0.418755840000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.357024170000000,  0.081244160000000,  0.642975830000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.357024170000000,  0.642975830000000,  0.081244160000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.642975830000000,  0.642975830000000,  0.918755840000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.642975830000000,  0.081244160000000,  0.357024170000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.857024170000000,  0.418755840000000,  0.857024170000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.918755840000000,  0.642975830000000,  0.642975830000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.642975830000000,  0.918755840000000,  0.642975830000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.081244160000000,  0.357024170000000,  0.642975830000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.642975830000000,  0.357024170000000,  0.081244160000000 ]    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,  0.500000000000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 27  - symbol: Al # 28    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 28  - symbol: Al # 29    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 29  - symbol: Al # 30    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    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,  0.000000000000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 27  - symbol: Al # 34    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 28  - symbol: Al # 35    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 29  - symbol: Al # 36    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 30  - symbol: Cd # 37    coordinates: [  0.321905040000000,  0.321905040000000,  0.678094960000000 ]    mass: 112.411000    reduced_to: 37  - symbol: Cd # 38    coordinates: [  0.321905040000000,  0.678094960000000,  0.321905040000000 ]    mass: 112.411000    reduced_to: 38  - symbol: Cd # 39    coordinates: [  0.678094960000000,  0.321905040000000,  0.321905040000000 ]    mass: 112.411000    reduced_to: 39  - symbol: Cd # 40    coordinates: [  0.178094960000000,  0.178094960000000,  0.178094960000000 ]    mass: 112.411000    reduced_to: 40  - symbol: Cd # 41    coordinates: [  0.821905040000000,  0.821905040000000,  0.178094960000000 ]    mass: 112.411000    reduced_to: 37  - symbol: Cd # 42    coordinates: [  0.821905040000000,  0.178094960000000,  0.821905040000000 ]    mass: 112.411000    reduced_to: 38  - symbol: Cd # 43    coordinates: [  0.178094960000000,  0.821905040000000,  0.821905040000000 ]    mass: 112.411000    reduced_to: 39  - symbol: Cd # 44    coordinates: [  0.678094960000000,  0.678094960000000,  0.678094960000000 ]    mass: 112.411000    reduced_to: 40  - symbol: Te # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 45  - symbol: Te # 46    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 45supercell:  lattice:  - [     8.982768589999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.982768589999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.982768589999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.918755840000000,  0.357024170000000,  0.357024170000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.581244160000000,  0.142975830000000,  0.857024170000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.357024170000000,  0.357024170000000,  0.918755840000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.857024170000000,  0.581244160000000,  0.142975830000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.857024170000000,  0.142975830000000,  0.581244160000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.142975830000000,  0.142975830000000,  0.418755840000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.142975830000000,  0.581244160000000,  0.857024170000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.357024170000000,  0.918755840000000,  0.357024170000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.418755840000000,  0.142975830000000,  0.142975830000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.142975830000000,  0.418755840000000,  0.142975830000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.581244160000000,  0.857024170000000,  0.142975830000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.142975830000000,  0.857024170000000,  0.581244160000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.418755840000000,  0.857024170000000,  0.857024170000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.081244160000000,  0.642975830000000,  0.357024170000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.857024170000000,  0.857024170000000,  0.418755840000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.357024170000000,  0.081244160000000,  0.642975830000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.357024170000000,  0.642975830000000,  0.081244160000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.642975830000000,  0.642975830000000,  0.918755840000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.642975830000000,  0.081244160000000,  0.357024170000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.857024170000000,  0.418755840000000,  0.857024170000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.918755840000000,  0.642975830000000,  0.642975830000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.642975830000000,  0.918755840000000,  0.642975830000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.081244160000000,  0.357024170000000,  0.642975830000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.642975830000000,  0.357024170000000,  0.081244160000000 ]    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,  0.500000000000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 27  - symbol: Al # 28    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 28  - symbol: Al # 29    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 29  - symbol: Al # 30    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    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,  0.000000000000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 27  - symbol: Al # 34    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 28  - symbol: Al # 35    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 29  - symbol: Al # 36    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 30  - symbol: Cd # 37    coordinates: [  0.321905040000000,  0.321905040000000,  0.678094960000000 ]    mass: 112.411000    reduced_to: 37  - symbol: Cd # 38    coordinates: [  0.321905040000000,  0.678094960000000,  0.321905040000000 ]    mass: 112.411000    reduced_to: 38  - symbol: Cd # 39    coordinates: [  0.678094960000000,  0.321905040000000,  0.321905040000000 ]    mass: 112.411000    reduced_to: 39  - symbol: Cd # 40    coordinates: [  0.178094960000000,  0.178094960000000,  0.178094960000000 ]    mass: 112.411000    reduced_to: 40  - symbol: Cd # 41    coordinates: [  0.821905040000000,  0.821905040000000,  0.178094960000000 ]    mass: 112.411000    reduced_to: 37  - symbol: Cd # 42    coordinates: [  0.821905040000000,  0.178094960000000,  0.821905040000000 ]    mass: 112.411000    reduced_to: 38  - symbol: Cd # 43    coordinates: [  0.178094960000000,  0.821905040000000,  0.821905040000000 ]    mass: 112.411000    reduced_to: 39  - symbol: Cd # 44    coordinates: [  0.678094960000000,  0.678094960000000,  0.678094960000000 ]    mass: 112.411000    reduced_to: 40  - symbol: Te # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 45  - symbol: Te # 46    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 45displacements:- atom:    1  displacement:    [   0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]  forces:  - [  -0.0206669900000000, -0.1813289400000000,  0.1397605800000000 ]  - [   0.0006582800000000, -0.0003595600000000, -0.0006810900000000 ]  - [   0.0006477300000000, -0.0008789200000000, -0.0004284400000000 ]  - [  -0.0046504900000000,  0.0097555200000000, -0.0137407700000000 ]  - [   0.0037700100000000,  0.0088228400000000, -0.0139886700000000 ]  - [  -0.0135994000000000,  0.0088315300000000, -0.0036281500000000 ]  - [   0.0004224900000000,  0.0002596500000000, -0.0005412600000000 ]  - [   0.0002093800000000,  0.0029794600000000,  0.0006501000000000 ]  - [  -0.0002339700000000, -0.0003622100000000,  0.0007866000000000 ]  - [   0.0046140300000000, -0.0037046300000000, -0.0037618500000000 ]  - [  -0.0004657900000000,  0.0015872400000000,  0.0006840100000000 ]  - [   0.0005435100000000,  0.0031070700000000,  0.0008534400000000 ]  - [  -0.0000848500000000,  0.0008820100000000, -0.0004946900000000 ]  - [   0.0105182100000000,  0.0137948700000000,  0.0005098800000000 ]  - [  -0.0014255200000000,  0.0042235700000000,  0.0011378300000000 ]  - [  -0.0008587400000000,  0.0001686000000000, -0.0014012600000000 ]  - [   0.0006593900000000,  0.0004641200000000, -0.0006909000000000 ]  - [  -0.0014062800000000,  0.0004682000000000, -0.0011735700000000 ]  - 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