# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a2c482b0-02fb-4cba-8e73-3c669846a5bb/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 TlIO3 / R3m (160) / materials id 22981](https://mdr.nims.go.jp/datasets/f635818e-02dd-44d3-863e-6a80f6929b4e)

## 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: "R3m"  number: 160  Hall_symbol: "R 3 -2\""primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     3.103441916666669,     1.791773029999998,     2.620233776666664 ] # a  - [    -3.103441923333330,     1.791773029999998,     2.620233776666664 ] # b  - [     0.000000006666670,    -3.583546060000002,     2.620233776666664 ] # c  points:  - symbol: O  # 1    coordinates: [  0.912140050000000,  0.460232410000003,  0.460232400000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.460232400000000,  0.912140060000003,  0.460232400000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.460232400000000,  0.460232410000003,  0.912140050000000 ]    mass: 15.999400  - symbol: I  # 4    coordinates: [  0.499784580000000,  0.499784570000002,  0.499784580000000 ]    mass: 126.904470  - symbol: Tl # 5    coordinates: [  0.005310580000000,  0.005310570000001,  0.005310580000000 ]    mass: 204.383300  reciprocal_lattice: # without 2pi  - [     0.161111441067342,     0.093017734061833,     0.127215111987978 ] # a*  - [    -0.161111441067342,     0.093017733462384,     0.127215111987979 ] # b*  - [    -0.000000000000000,    -0.186035467524217,     0.127215111987978 ] # c*unit_cell:  lattice:  - [     6.206883840000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.103441930000000,     5.375319090000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.860701330000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.967938430000000,  0.483969220000000,  0.944201620000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.516030780000000,  0.483969220000000,  0.944201620000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.516030780000000,  0.032061570000000,  0.944201620000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.634605090000000,  0.817302550000000,  0.277534960000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.182697450000000,  0.817302550000000,  0.277534960000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 6    coordinates: [  0.182697450000000,  0.365394910000000,  0.277534960000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 7    coordinates: [  0.301271760000000,  0.150635890000000,  0.610868290000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.849364110000000,  0.150635890000000,  0.610868290000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 9    coordinates: [  0.849364110000000,  0.698728240000000,  0.610868290000000 ]    mass: 15.999400    reduced_to: 3  - symbol: I  # 10    coordinates: [  0.666666670000000,  0.333333330000000,  0.833117910000000 ]    mass: 126.904470    reduced_to: 10  - symbol: I  # 11    coordinates: [  0.333333330000000,  0.666666670000000,  0.166451240000000 ]    mass: 126.904470    reduced_to: 10  - symbol: I  # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.499784580000000 ]    mass: 126.904470    reduced_to: 10  - symbol: Tl # 13    coordinates: [  0.666666670000000,  0.333333330000000,  0.338643910000000 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 14    coordinates: [  0.333333330000000,  0.666666670000000,  0.671977240000000 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.005310570000000 ]    mass: 204.383300    reduced_to: 13supercell:  lattice:  - [    12.413767679999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -6.206883860000000,    10.750638179999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.721402660000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.483969215000000,  0.241984610000000,  0.472100810000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.983969215000000,  0.241984610000000,  0.472100810000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.483969215000000,  0.741984610000000,  0.472100810000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.983969215000000,  0.741984610000000,  0.472100810000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.483969215000000,  0.241984610000000,  0.972100810000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.983969215000000,  0.241984610000000,  0.972100810000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.483969215000000,  0.741984610000000,  0.972100810000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.983969215000000,  0.741984610000000,  0.972100810000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.258015390000000,  0.241984610000000,  0.472100810000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.758015390000000,  0.241984610000000,  0.472100810000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.258015390000000,  0.741984610000000,  0.472100810000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.758015390000000,  0.741984610000000,  0.472100810000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.258015390000000,  0.241984610000000,  0.972100810000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 14    coordinates: [  0.758015390000000,  0.241984610000000,  0.972100810000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 15    coordinates: [  0.258015390000000,  0.741984610000000,  0.972100810000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 16    coordinates: [  0.758015390000000,  0.741984610000000,  0.972100810000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 17    coordinates: [  0.258015390000000,  0.016030785000000,  0.472100810000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.758015390000000,  0.016030785000000,  0.472100810000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.258015390000000,  0.516030785000000,  0.472100810000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.758015390000000,  0.516030785000000,  0.472100810000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.258015390000000,  0.016030785000000,  0.972100810000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 22    coordinates: [  0.758015390000000,  0.016030785000000,  0.972100810000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 23    coordinates: [  0.258015390000000,  0.516030785000000,  0.972100810000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 24    coordinates: [  0.758015390000000,  0.516030785000000,  0.972100810000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 25    coordinates: [  0.317302545000000,  0.408651275000000,  0.138767480000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.817302545000000,  0.408651275000000,  0.138767480000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 27    coordinates: [  0.317302545000000,  0.908651275000000,  0.138767480000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 28    coordinates: [  0.817302545000000,  0.908651275000000,  0.138767480000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 29    coordinates: [  0.317302545000000,  0.408651275000000,  0.638767480000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 30    coordinates: [  0.817302545000000,  0.408651275000000,  0.638767480000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 31    coordinates: [  0.317302545000000,  0.908651275000000,  0.638767480000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 32    coordinates: [  0.817302545000000,  0.908651275000000,  0.638767480000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 33    coordinates: [  0.091348725000000,  0.408651275000000,  0.138767480000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.591348725000000,  0.408651275000000,  0.138767480000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 35    coordinates: [  0.091348725000000,  0.908651275000000,  0.138767480000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 36    coordinates: [  0.591348725000000,  0.908651275000000,  0.138767480000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 37    coordinates: [  0.091348725000000,  0.408651275000000,  0.638767480000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 38    coordinates: [  0.591348725000000,  0.408651275000000,  0.638767480000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 39    coordinates: [  0.091348725000000,  0.908651275000000,  0.638767480000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 40    coordinates: [  0.591348725000000,  0.908651275000000,  0.638767480000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 41    coordinates: [  0.091348725000000,  0.182697455000000,  0.138767480000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.591348725000000,  0.182697455000000,  0.138767480000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 43    coordinates: [  0.091348725000000,  0.682697455000000,  0.138767480000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 44    coordinates: [  0.591348725000000,  0.682697455000000,  0.138767480000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 45    coordinates: [  0.091348725000000,  0.182697455000000,  0.638767480000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 46    coordinates: [  0.591348725000000,  0.182697455000000,  0.638767480000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 47    coordinates: [  0.091348725000000,  0.682697455000000,  0.638767480000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 48    coordinates: [  0.591348725000000,  0.682697455000000,  0.638767480000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 49    coordinates: [  0.150635880000000,  0.075317945000000,  0.305434145000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 50    coordinates: [  0.650635880000000,  0.075317945000000,  0.305434145000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 51    coordinates: [  0.150635880000000,  0.575317945000000,  0.305434145000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 52    coordinates: [  0.650635880000000,  0.575317945000000,  0.305434145000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 53    coordinates: [  0.150635880000000,  0.075317945000000,  0.805434145000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 54    coordinates: [  0.650635880000000,  0.075317945000000,  0.805434145000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 55    coordinates: [  0.150635880000000,  0.575317945000000,  0.805434145000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 56    coordinates: [  0.650635880000000,  0.575317945000000,  0.805434145000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 57    coordinates: [  0.424682055000000,  0.075317945000000,  0.305434145000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 58    coordinates: [  0.924682055000000,  0.075317945000000,  0.305434145000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 59    coordinates: [  0.424682055000000,  0.575317945000000,  0.305434145000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 60    coordinates: [  0.924682055000000,  0.575317945000000,  0.305434145000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 61    coordinates: [  0.424682055000000,  0.075317945000000,  0.805434145000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 62    coordinates: [  0.924682055000000,  0.075317945000000,  0.805434145000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 63    coordinates: [  0.424682055000000,  0.575317945000000,  0.805434145000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 64    coordinates: [  0.924682055000000,  0.575317945000000,  0.805434145000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 65    coordinates: [  0.424682055000000,  0.349364120000000,  0.305434145000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 66    coordinates: [  0.924682055000000,  0.349364120000000,  0.305434145000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 67    coordinates: [  0.424682055000000,  0.849364120000000,  0.305434145000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 68    coordinates: [  0.924682055000000,  0.849364120000000,  0.305434145000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 69    coordinates: [  0.424682055000000,  0.349364120000000,  0.805434145000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 70    coordinates: [  0.924682055000000,  0.349364120000000,  0.805434145000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 71    coordinates: [  0.424682055000000,  0.849364120000000,  0.805434145000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 72    coordinates: [  0.924682055000000,  0.849364120000000,  0.805434145000000 ]    mass: 15.999400    reduced_to: 17  - symbol: I  # 73    coordinates: [  0.333333335000000,  0.166666665000000,  0.416558955000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 74    coordinates: [  0.833333335000000,  0.166666665000000,  0.416558955000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 75    coordinates: [  0.333333335000000,  0.666666665000000,  0.416558955000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 76    coordinates: [  0.833333335000000,  0.666666665000000,  0.416558955000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 77    coordinates: [  0.333333335000000,  0.166666665000000,  0.916558955000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 78    coordinates: [  0.833333335000000,  0.166666665000000,  0.916558955000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 79    coordinates: [  0.333333335000000,  0.666666665000000,  0.916558955000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 80    coordinates: [  0.833333335000000,  0.666666665000000,  0.916558955000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 81    coordinates: [  0.166666665000000,  0.333333335000000,  0.083225620000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 82    coordinates: [  0.666666665000000,  0.333333335000000,  0.083225620000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 83    coordinates: [  0.166666665000000,  0.833333335000000,  0.083225620000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 84    coordinates: [  0.666666665000000,  0.833333335000000,  0.083225620000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 85    coordinates: [  0.166666665000000,  0.333333335000000,  0.583225620000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 86    coordinates: [  0.666666665000000,  0.333333335000000,  0.583225620000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 87    coordinates: [  0.166666665000000,  0.833333335000000,  0.583225620000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 88    coordinates: [  0.666666665000000,  0.833333335000000,  0.583225620000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 89    coordinates: [  0.000000000000000,  0.000000000000000,  0.249892290000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 90    coordinates: [  0.500000000000000,  0.000000000000000,  0.249892290000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 91    coordinates: [  0.000000000000000,  0.500000000000000,  0.249892290000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 92    coordinates: [  0.500000000000000,  0.500000000000000,  0.249892290000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 93    coordinates: [  0.000000000000000,  0.000000000000000,  0.749892290000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 94    coordinates: [  0.500000000000000,  0.000000000000000,  0.749892290000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 95    coordinates: [  0.000000000000000,  0.500000000000000,  0.749892290000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 96    coordinates: [  0.500000000000000,  0.500000000000000,  0.749892290000000 ]    mass: 126.904470    reduced_to: 73  - 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