# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/08e4d54b-9404-47d8-9c7b-e5ef9717b34c/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 Ca4Al6TeO12 / I-43m (217) / materials id 15312](https://mdr.nims.go.jp/datasets/6518b712-e8c8-49e2-9099-7b9ad69e22b7)

## 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:  - [    -4.575963215000000,     4.575963215000000,     4.575963215000000 ] # a  - [     4.575963215000000,    -4.575963215000000,     4.575963215000000 ] # b  - [     4.575963215000000,     4.575963215000000,    -4.575963215000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.283714130000000,  0.583305450000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.299591320000000,  0.716285870000000,  0.716285870000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.416694550000000,  0.700408680000000,  0.416694550000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.416694550000000,  0.416694550000000,  0.700408680000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.583305450000000,  0.000000000000000,  0.283714130000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.716285870000000,  0.299591320000000,  0.716285870000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.716285870000000,  0.716285870000000,  0.299591320000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.583305450000000,  0.283714130000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.583305450000000,  0.283714130000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.283714130000000,  0.583305450000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.700408680000000,  0.416694550000000,  0.416694550000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.283714130000000,  0.000000000000000,  0.583305450000000 ]    mass: 15.999400  - symbol: Al # 13    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 26.981539  - symbol: Al # 14    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 26.981539  - symbol: Al # 15    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 26.981539  - symbol: Al # 16    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    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: Ca # 19    coordinates: [  0.610289960000000,  0.610289960000000,  0.610289960000000 ]    mass: 40.078000  - symbol: Ca # 20    coordinates: [  0.389710040000000,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000  - symbol: Ca # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.389710040000000 ]    mass: 40.078000  - symbol: Ca # 22    coordinates: [  0.000000000000000,  0.389710040000000,  0.000000000000000 ]    mass: 40.078000  - symbol: Te # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 127.600000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.109266612625075,     0.109266612625075 ] # a*  - [     0.109266612625075,     0.000000000000000,     0.109266612625075 ] # b*  - [     0.109266612625075,     0.109266612625075,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     9.151926430000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.151926430000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.151926430000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.933509790000000,  0.649795660000000,  0.350204340000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.566490210000000,  0.149795660000000,  0.149795660000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.350204340000000,  0.066490210000000,  0.350204340000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.350204340000000,  0.350204340000000,  0.066490210000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.850204340000000,  0.433509790000000,  0.149795660000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.149795660000000,  0.566490210000000,  0.149795660000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.149795660000000,  0.149795660000000,  0.566490210000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.850204340000000,  0.149795660000000,  0.433509790000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.933509790000000,  0.350204340000000,  0.649795660000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.149795660000000,  0.850204340000000,  0.433509790000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.066490210000000,  0.350204340000000,  0.350204340000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.149795660000000,  0.433509790000000,  0.850204340000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.433509790000000,  0.149795660000000,  0.850204340000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.066490210000000,  0.649795660000000,  0.649795660000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.850204340000000,  0.566490210000000,  0.850204340000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.850204340000000,  0.850204340000000,  0.566490210000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.350204340000000,  0.933509790000000,  0.649795660000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.649795660000000,  0.066490210000000,  0.649795660000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.649795660000000,  0.649795660000000,  0.066490210000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.350204340000000,  0.649795660000000,  0.933509790000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.433509790000000,  0.850204340000000,  0.149795660000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.649795660000000,  0.350204340000000,  0.933509790000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.566490210000000,  0.850204340000000,  0.850204340000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.649795660000000,  0.933509790000000,  0.350204340000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Al # 25    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 25  - symbol: Al # 26    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 26  - symbol: Al # 27    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 27  - symbol: Al # 28    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    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,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 25  - symbol: Al # 32    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 26  - symbol: Al # 33    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 27  - symbol: Al # 34    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    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: Ca # 37    coordinates: [  0.305144980000000,  0.305144980000000,  0.305144980000000 ]    mass: 40.078000    reduced_to: 37  - symbol: Ca # 38    coordinates: [  0.805144980000000,  0.194855020000000,  0.194855020000000 ]    mass: 40.078000    reduced_to: 38  - symbol: Ca # 39    coordinates: [  0.694855020000000,  0.694855020000000,  0.305144980000000 ]    mass: 40.078000    reduced_to: 39  - symbol: Ca # 40    coordinates: [  0.194855020000000,  0.805144980000000,  0.194855020000000 ]    mass: 40.078000    reduced_to: 40  - symbol: Ca # 41    coordinates: [  0.805144980000000,  0.805144980000000,  0.805144980000000 ]    mass: 40.078000    reduced_to: 37  - symbol: Ca # 42    coordinates: [  0.305144980000000,  0.694855020000000,  0.694855020000000 ]    mass: 40.078000    reduced_to: 38  - symbol: Ca # 43    coordinates: [  0.194855020000000,  0.194855020000000,  0.805144980000000 ]    mass: 40.078000    reduced_to: 39  - symbol: Ca # 44    coordinates: [  0.694855020000000,  0.305144980000000,  0.694855020000000 ]    mass: 40.078000    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:  - [     9.151926430000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.151926430000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.151926430000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.933509790000000,  0.649795660000000,  0.350204340000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.566490210000000,  0.149795660000000,  0.149795660000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.350204340000000,  0.066490210000000,  0.350204340000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.350204340000000,  0.350204340000000,  0.066490210000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.850204340000000,  0.433509790000000,  0.149795660000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.149795660000000,  0.566490210000000,  0.149795660000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.149795660000000,  0.149795660000000,  0.566490210000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.850204340000000,  0.149795660000000,  0.433509790000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.933509790000000,  0.350204340000000,  0.649795660000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.149795660000000,  0.850204340000000,  0.433509790000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.066490210000000,  0.350204340000000,  0.350204340000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.149795660000000,  0.433509790000000,  0.850204340000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.433509790000000,  0.149795660000000,  0.850204340000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.066490210000000,  0.649795660000000,  0.649795660000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.850204340000000,  0.566490210000000,  0.850204340000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.850204340000000,  0.850204340000000,  0.566490210000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.350204340000000,  0.933509790000000,  0.649795660000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.649795660000000,  0.066490210000000,  0.649795660000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.649795660000000,  0.649795660000000,  0.066490210000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.350204340000000,  0.649795660000000,  0.933509790000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.433509790000000,  0.850204340000000,  0.149795660000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.649795660000000,  0.350204340000000,  0.933509790000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.566490210000000,  0.850204340000000,  0.850204340000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.649795660000000,  0.933509790000000,  0.350204340000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Al # 25    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 25  - symbol: Al # 26    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 26  - symbol: Al # 27    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 27  - symbol: Al # 28    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    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,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 25  - symbol: Al # 32    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 26  - symbol: Al # 33    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 27  - symbol: Al # 34    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    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: Ca # 37    coordinates: [  0.305144980000000,  0.305144980000000,  0.305144980000000 ]    mass: 40.078000    reduced_to: 37  - symbol: Ca # 38    coordinates: [  0.805144980000000,  0.194855020000000,  0.194855020000000 ]    mass: 40.078000    reduced_to: 38  - symbol: Ca # 39    coordinates: [  0.694855020000000,  0.694855020000000,  0.305144980000000 ]    mass: 40.078000    reduced_to: 39  - symbol: Ca # 40    coordinates: [  0.194855020000000,  0.805144980000000,  0.194855020000000 ]    mass: 40.078000    reduced_to: 40  - symbol: Ca # 41    coordinates: [  0.805144980000000,  0.805144980000000,  0.805144980000000 ]    mass: 40.078000    reduced_to: 37  - symbol: Ca # 42    coordinates: [  0.305144980000000,  0.694855020000000,  0.694855020000000 ]    mass: 40.078000    reduced_to: 38  - symbol: Ca # 43    coordinates: [  0.194855020000000,  0.194855020000000,  0.805144980000000 ]    mass: 40.078000    reduced_to: 39  - symbol: Ca # 44    coordinates: [  0.694855020000000,  0.305144980000000,  0.694855020000000 ]    mass: 40.078000    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:  - [   0.0182838400000000, -0.1945312500000000, -0.1476264100000000 ]  - [   0.0005312600000000,  0.0015687900000000, -0.0005914400000000 ]  - [   0.0004054500000000,  0.0028448200000000, -0.0009221100000000 ]  - [  -0.0007105600000000,  0.0008093700000000,  0.0007750600000000 ]  - [   0.0065279600000000,  0.0099728000000000,  0.0149586000000000 ]  - [  -0.0065710500000000, -0.0033979100000000,  0.0056364100000000 ]  - [  -0.0009158600000000,  0.0037426900000000, -0.0011730800000000 ]  - [   0.0016616400000000,  0.0045897000000000, -0.0015574200000000 ]  - [   0.0003616700000000,  0.0012729600000000, -0.0023023600000000 ]  - [   0.0151090600000000,  0.0095894000000000,  0.0061208100000000 ]  - [  -0.0084022000000000,  0.0157110700000000, -0.0005791800000000 ]  - [  -0.0004103900000000,  0.0001506500000000,  0.0009210600000000 ]  - [   0.0000910200000000,  0.0011038500000000,  0.0008019300000000 ]  - [   0.0001496900000000, -0.0053508700000000,  0.0005338400000000 ]  - [   0.0003560200000000, -0.0022762100000000,  0.0016590300000000 ]  - [  -0.0056403100000000,  0.0095967400000000,  0.0155291400000000 ]  - [   0.0011447200000000,  0.0007167200000000,  0.0017192600000000 ]  - [  -0.0011452200000000,  0.0023479600000000,  0.0007079400000000 ]  - 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