# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/209cb942-7b07-471d-a511-18ba1c8ed2bc/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 Al6Cd4SO12 / I-43m (217) / materials id 9203](https://mdr.nims.go.jp/datasets/c2ec64fe-d7bb-4372-8478-2b8e59dbc29d)

## 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:  - [    -4.424619545000000,     4.424619545000000,     4.424619545000000 ] # a  - [     4.424619545000000,    -4.424619545000000,     4.424619545000000 ] # b  - [     4.424619545000000,     4.424619545000000,    -4.424619545000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.720596660000000,  0.449518040000000,  0.449518040000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.271078620000000,  0.550481960000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.279403340000000,  0.728921380000000,  0.728921380000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.550481960000000,  0.000000000000000,  0.271078620000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.449518040000000,  0.720596660000000,  0.449518040000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.000000000000000,  0.271078620000000,  0.550481960000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.550481960000000,  0.271078620000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.728921380000000,  0.728921380000000,  0.279403340000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.449518040000000,  0.449518040000000,  0.720596660000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.728921380000000,  0.279403340000000,  0.728921380000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.271078620000000,  0.000000000000000,  0.550481960000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.000000000000000,  0.550481960000000,  0.271078620000000 ]    mass: 15.999400  - symbol: Al # 13    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 26.981539  - symbol: Al # 14    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    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: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 26.981539  - symbol: Al # 18    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 26.981539  - symbol: S  # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000  - symbol: Cd # 20    coordinates: [  0.670991760000000,  0.670991760000000,  0.670991760000000 ]    mass: 112.411000  - symbol: Cd # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.329008240000000 ]    mass: 112.411000  - symbol: Cd # 22    coordinates: [  0.000000000000000,  0.329008240000000,  0.000000000000000 ]    mass: 112.411000  - symbol: Cd # 23    coordinates: [  0.329008240000000,  0.000000000000000,  0.000000000000000 ]    mass: 112.411000  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.113004066206104,     0.113004066206104 ] # a*  - [     0.113004066206104,     0.000000000000000,     0.113004066206104 ] # b*  - [     0.113004066206104,     0.113004066206104,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     8.849239089999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.849239089999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.849239089999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.089219710000000,  0.360298330000000,  0.360298330000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.139701670000000,  0.860298330000000,  0.410780290000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.589219710000000,  0.139701670000000,  0.139701670000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.860298330000000,  0.410780290000000,  0.139701670000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.360298330000000,  0.089219710000000,  0.360298330000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.410780290000000,  0.139701670000000,  0.860298330000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.860298330000000,  0.139701670000000,  0.410780290000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.139701670000000,  0.139701670000000,  0.589219710000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.360298330000000,  0.360298330000000,  0.089219710000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.139701670000000,  0.589219710000000,  0.139701670000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.639701670000000,  0.910780290000000,  0.360298330000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.410780290000000,  0.860298330000000,  0.139701670000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.589219710000000,  0.860298330000000,  0.860298330000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.639701670000000,  0.360298330000000,  0.910780290000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.089219710000000,  0.639701670000000,  0.639701670000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.360298330000000,  0.910780290000000,  0.639701670000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.860298330000000,  0.589219710000000,  0.860298330000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.910780290000000,  0.639701670000000,  0.360298330000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.360298330000000,  0.639701670000000,  0.910780290000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.639701670000000,  0.639701670000000,  0.089219710000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.860298330000000,  0.860298330000000,  0.589219710000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.639701670000000,  0.089219710000000,  0.639701670000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.139701670000000,  0.410780290000000,  0.860298330000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.910780290000000,  0.360298330000000,  0.639701670000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Al # 25    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 25  - symbol: Al # 26    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    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: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 29  - symbol: Al # 30    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 30  - symbol: Al # 31    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 25  - symbol: Al # 32    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    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: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 29  - symbol: Al # 36    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    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: Cd # 39    coordinates: [  0.335495880000000,  0.335495880000000,  0.335495880000000 ]    mass: 112.411000    reduced_to: 39  - symbol: Cd # 40    coordinates: [  0.664504120000000,  0.664504120000000,  0.335495880000000 ]    mass: 112.411000    reduced_to: 40  - symbol: Cd # 41    coordinates: [  0.164504120000000,  0.835495880000000,  0.164504120000000 ]    mass: 112.411000    reduced_to: 41  - symbol: Cd # 42    coordinates: [  0.835495880000000,  0.164504120000000,  0.164504120000000 ]    mass: 112.411000    reduced_to: 42  - symbol: Cd # 43    coordinates: [  0.835495880000000,  0.835495880000000,  0.835495880000000 ]    mass: 112.411000    reduced_to: 39  - symbol: Cd # 44    coordinates: [  0.164504120000000,  0.164504120000000,  0.835495880000000 ]    mass: 112.411000    reduced_to: 40  - symbol: Cd # 45    coordinates: [  0.664504120000000,  0.335495880000000,  0.664504120000000 ]    mass: 112.411000    reduced_to: 41  - symbol: Cd # 46    coordinates: [  0.335495880000000,  0.664504120000000,  0.664504120000000 ]    mass: 112.411000    reduced_to: 42supercell:  lattice:  - [     8.849239089999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.849239089999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.849239089999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.089219710000000,  0.360298330000000,  0.360298330000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.139701670000000,  0.860298330000000,  0.410780290000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.589219710000000,  0.139701670000000,  0.139701670000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.860298330000000,  0.410780290000000,  0.139701670000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.360298330000000,  0.089219710000000,  0.360298330000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.410780290000000,  0.139701670000000,  0.860298330000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.860298330000000,  0.139701670000000,  0.410780290000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.139701670000000,  0.139701670000000,  0.589219710000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.360298330000000,  0.360298330000000,  0.089219710000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.139701670000000,  0.589219710000000,  0.139701670000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.639701670000000,  0.910780290000000,  0.360298330000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.410780290000000,  0.860298330000000,  0.139701670000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.589219710000000,  0.860298330000000,  0.860298330000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.639701670000000,  0.360298330000000,  0.910780290000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.089219710000000,  0.639701670000000,  0.639701670000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.360298330000000,  0.910780290000000,  0.639701670000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.860298330000000,  0.589219710000000,  0.860298330000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.910780290000000,  0.639701670000000,  0.360298330000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.360298330000000,  0.639701670000000,  0.910780290000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.639701670000000,  0.639701670000000,  0.089219710000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.860298330000000,  0.860298330000000,  0.589219710000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.639701670000000,  0.089219710000000,  0.639701670000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.139701670000000,  0.410780290000000,  0.860298330000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.910780290000000,  0.360298330000000,  0.639701670000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Al # 25    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 25  - symbol: Al # 26    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    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: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 29  - symbol: Al # 30    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 30  - symbol: Al # 31    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 25  - symbol: Al # 32    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    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: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 29  - symbol: Al # 36    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    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: Cd # 39    coordinates: [  0.335495880000000,  0.335495880000000,  0.335495880000000 ]    mass: 112.411000    reduced_to: 39  - symbol: Cd # 40    coordinates: [  0.664504120000000,  0.664504120000000,  0.335495880000000 ]    mass: 112.411000    reduced_to: 40  - symbol: Cd # 41    coordinates: [  0.164504120000000,  0.835495880000000,  0.164504120000000 ]    mass: 112.411000    reduced_to: 41  - symbol: Cd # 42    coordinates: [  0.835495880000000,  0.164504120000000,  0.164504120000000 ]    mass: 112.411000    reduced_to: 42  - symbol: Cd # 43    coordinates: [  0.835495880000000,  0.835495880000000,  0.835495880000000 ]    mass: 112.411000    reduced_to: 39  - symbol: Cd # 44    coordinates: [  0.164504120000000,  0.164504120000000,  0.835495880000000 ]    mass: 112.411000    reduced_to: 40  - symbol: Cd # 45    coordinates: [  0.664504120000000,  0.335495880000000,  0.664504120000000 ]    mass: 112.411000    reduced_to: 41  - symbol: Cd # 46    coordinates: [  0.335495880000000,  0.664504120000000,  0.664504120000000 ]    mass: 112.411000    reduced_to: 42displacements:- atom:    1  displacement:    [   0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]  forces:  - [   0.0181623900000000, -0.1759976500000000,  0.1364153000000000 ]  - [   0.0014036100000000,  0.0044933600000000,  0.0011697900000000 ]  - [   0.0002780400000000, -0.0003639700000000,  0.0008260400000000 ]  - [  -0.0036214700000000, -0.0042290700000000, -0.0028835800000000 ]  - [  -0.0038083700000000,  0.0038748500000000,  0.0008620900000000 ]  - [  -0.0007559600000000, -0.0003606200000000, -0.0007444000000000 ]  - [   0.0135580400000000,  0.0090419400000000, -0.0032347800000000 ]  - [  -0.0028997400000000,  0.0090317800000000, -0.0137947300000000 ]  - [   0.0008597000000000, -0.0023283800000000,  0.0002630300000000 ]  - [   0.0036575700000000,  0.0095449400000000, -0.0137006600000000 ]  - [  -0.0002407600000000,  0.0032630000000000,  0.0005359800000000 ]  - [   0.0005767600000000,  0.0016931000000000,  0.0007423500000000 ]  - [   0.0000204500000000,  0.0009137000000000, -0.0004801500000000 ]  - [  -0.0005329900000000, -0.0008824900000000, -0.0004104800000000 ]  - [   0.0001924800000000,  0.0016729400000000,  0.0029741100000000 ]  - [  -0.0008250200000000,  0.0023106100000000, -0.0006139700000000 ]  - [  -0.0005618600000000,  0.0000328600000000, -0.0004672400000000 ]  - [  -0.0112415200000000,  0.0129648000000000,  0.0006444100000000 ]  - 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