# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f1a013fb-22c1-4859-a5ae-0b94c651e021/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 Tl4CrI6 / Cccm (66) / materials id 23391](https://mdr.nims.go.jp/datasets/0815c8ed-3930-4b7c-b973-7b4da839d160)

## 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: "Cccm"  number: 66  Hall_symbol: "-C 2 2c"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     6.167627710000000,    -6.167766790000000,     0.000000000000000 ] # a  - [     6.167627710000000,     6.167766790000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.719957780000000 ] # c  points:  - symbol: Cr # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 51.996100  - symbol: Cr # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 51.996100  - symbol: I  # 3    coordinates: [  0.860635870000000,  0.778760950000000,  0.000000000000000 ]    mass: 126.904470  - symbol: I  # 4    coordinates: [  0.139364130000000,  0.221239050000000,  0.000000000000000 ]    mass: 126.904470  - symbol: I  # 5    coordinates: [  0.639362790000000,  0.278768030000000,  0.500000000000000 ]    mass: 126.904470  - symbol: I  # 6    coordinates: [  0.360637210000000,  0.721231970000000,  0.500000000000000 ]    mass: 126.904470  - symbol: I  # 7    coordinates: [  0.278768030000000,  0.639362790000000,  0.000000000000000 ]    mass: 126.904470  - symbol: I  # 8    coordinates: [  0.721231970000000,  0.360637210000000,  0.000000000000000 ]    mass: 126.904470  - symbol: I  # 9    coordinates: [  0.778760950000000,  0.860635870000000,  0.500000000000000 ]    mass: 126.904470  - symbol: I  # 10    coordinates: [  0.221239050000000,  0.139364130000000,  0.500000000000000 ]    mass: 126.904470  - symbol: I  # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.723008900000000 ]    mass: 126.904470  - symbol: I  # 12    coordinates: [  0.500000000000000,  0.000000000000000,  0.776991100000000 ]    mass: 126.904470  - symbol: I  # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.276991100000000 ]    mass: 126.904470  - symbol: I  # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.223008900000000 ]    mass: 126.904470  - symbol: Tl # 15    coordinates: [  0.361490400000000,  0.361490400000000,  0.250000000000000 ]    mass: 204.383300  - symbol: Tl # 16    coordinates: [  0.638509600000000,  0.638509600000000,  0.250000000000000 ]    mass: 204.383300  - symbol: Tl # 17    coordinates: [  0.638509600000000,  0.638509600000000,  0.750000000000000 ]    mass: 204.383300  - symbol: Tl # 18    coordinates: [  0.361490400000000,  0.361490400000000,  0.750000000000000 ]    mass: 204.383300  - symbol: Tl # 19    coordinates: [  0.861485100000000,  0.138514900000000,  0.250000000000000 ]    mass: 204.383300  - symbol: Tl # 20    coordinates: [  0.138514900000000,  0.861485100000000,  0.250000000000000 ]    mass: 204.383300  - symbol: Tl # 21    coordinates: [  0.138514900000000,  0.861485100000000,  0.750000000000000 ]    mass: 204.383300  - symbol: Tl # 22    coordinates: [  0.861485100000000,  0.138514900000000,  0.750000000000000 ]    mass: 204.383300  reciprocal_lattice: # without 2pi  - [     0.081068446979917,    -0.081066618927724,     0.000000000000000 ] # a*  - [     0.081068446979917,     0.081066618927724,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.102881105312785 ] # c*unit_cell:  lattice:  - [    12.335255419999999,    -0.000000000000000,     0.000000000000000 ] # a  - [    -0.000000000000000,    12.335533580000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.719957780000000 ] # c  points:  - symbol: Cr # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 51.996100    reduced_to: 1  - symbol: Cr # 2    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 51.996100    reduced_to: 2  - symbol: Cr # 3    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 51.996100    reduced_to: 1  - symbol: Cr # 4    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 51.996100    reduced_to: 2  - symbol: I  # 5    coordinates: [  0.819698410000000,  0.959062540000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 5  - symbol: I  # 6    coordinates: [  0.180301590000000,  0.040937460000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 6  - symbol: I  # 7    coordinates: [  0.459065410000000,  0.819702620000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 7  - symbol: I  # 8    coordinates: [  0.540934590000000,  0.180297380000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 8  - symbol: I  # 9    coordinates: [  0.459065410000000,  0.180297380000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 9  - symbol: I  # 10    coordinates: [  0.540934590000000,  0.819702620000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 10  - symbol: I  # 11    coordinates: [  0.819698410000000,  0.040937460000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 11  - symbol: I  # 12    coordinates: [  0.180301590000000,  0.959062540000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 12  - symbol: I  # 13    coordinates: [  0.250000000000000,  0.250000000000000,  0.723008900000000 ]    mass: 126.904470    reduced_to: 13  - symbol: I  # 14    coordinates: [  0.250000000000000,  0.750000000000000,  0.776991100000000 ]    mass: 126.904470    reduced_to: 14  - symbol: I  # 15    coordinates: [  0.250000000000000,  0.250000000000000,  0.276991100000000 ]    mass: 126.904470    reduced_to: 15  - symbol: I  # 16    coordinates: [  0.250000000000000,  0.750000000000000,  0.223008900000000 ]    mass: 126.904470    reduced_to: 16  - symbol: I  # 17    coordinates: [  0.319698410000000,  0.459062540000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 5  - symbol: I  # 18    coordinates: [  0.680301590000000,  0.540937460000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 6  - symbol: I  # 19    coordinates: [  0.959065410000000,  0.319702620000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 7  - symbol: I  # 20    coordinates: [  0.040934590000000,  0.680297380000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 8  - symbol: I  # 21    coordinates: [  0.959065410000000,  0.680297380000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 9  - symbol: I  # 22    coordinates: [  0.040934590000000,  0.319702620000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 10  - symbol: I  # 23    coordinates: [  0.319698410000000,  0.540937460000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 11  - symbol: I  # 24    coordinates: [  0.680301590000000,  0.459062540000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 12  - symbol: I  # 25    coordinates: [  0.750000000000000,  0.750000000000000,  0.723008900000000 ]    mass: 126.904470    reduced_to: 13  - symbol: I  # 26    coordinates: [  0.750000000000000,  0.250000000000000,  0.776991100000000 ]    mass: 126.904470    reduced_to: 14  - symbol: I  # 27    coordinates: [  0.750000000000000,  0.750000000000000,  0.276991100000000 ]    mass: 126.904470    reduced_to: 15  - symbol: I  # 28    coordinates: [  0.750000000000000,  0.250000000000000,  0.223008900000000 ]    mass: 126.904470    reduced_to: 16  - symbol: Tl # 29    coordinates: [  0.361490400000000,  0.000000000000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 29  - symbol: Tl # 30    coordinates: [  0.638509600000000,  0.000000000000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 30  - symbol: Tl # 31    coordinates: [  0.638509600000000,  0.000000000000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 31  - symbol: Tl # 32    coordinates: [  0.361490400000000,  0.000000000000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 32  - symbol: Tl # 33    coordinates: [  0.500000000000000,  0.638514900000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 33  - symbol: Tl # 34    coordinates: [  0.500000000000000,  0.361485100000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 34  - symbol: Tl # 35    coordinates: [  0.500000000000000,  0.361485100000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 35  - symbol: Tl # 36    coordinates: [  0.500000000000000,  0.638514900000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 36  - symbol: Tl # 37    coordinates: [  0.861490400000000,  0.500000000000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 29  - symbol: Tl # 38    coordinates: [  0.138509600000000,  0.500000000000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 30  - symbol: Tl # 39    coordinates: [  0.138509600000000,  0.500000000000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 31  - symbol: Tl # 40    coordinates: [  0.861490400000000,  0.500000000000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 32  - symbol: Tl # 41    coordinates: [  0.000000000000000,  0.138514900000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 33  - symbol: Tl # 42    coordinates: [  0.000000000000000,  0.861485100000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 34  - symbol: Tl # 43    coordinates: [  0.000000000000000,  0.861485100000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 35  - symbol: Tl # 44    coordinates: [  0.000000000000000,  0.138514900000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 36supercell:  lattice:  - [    12.335255419999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.335533580000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.439915559999999 ] # c  points:  - symbol: Cr # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 51.996100    reduced_to: 1  - symbol: Cr # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 51.996100    reduced_to: 1  - symbol: Cr # 3    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 51.996100    reduced_to: 3  - symbol: Cr # 4    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 51.996100    reduced_to: 3  - symbol: Cr # 5    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 51.996100    reduced_to: 1  - symbol: Cr # 6    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 51.996100    reduced_to: 1  - symbol: Cr # 7    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 51.996100    reduced_to: 3  - symbol: Cr # 8    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 51.996100    reduced_to: 3  - symbol: I  # 9    coordinates: [  0.819698410000000,  0.959062540000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 9  - symbol: I  # 10    coordinates: [  0.819698410000000,  0.959062540000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 9  - symbol: I  # 11    coordinates: [  0.180301590000000,  0.040937460000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 11  - symbol: I  # 12    coordinates: [  0.180301590000000,  0.040937460000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 11  - symbol: I  # 13    coordinates: [  0.459065410000000,  0.819702620000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 13  - symbol: I  # 14    coordinates: [  0.459065410000000,  0.819702620000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 13  - symbol: I  # 15    coordinates: [  0.540934590000000,  0.180297380000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 15  - symbol: I  # 16    coordinates: [  0.540934590000000,  0.180297380000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 15  - symbol: I  # 17    coordinates: [  0.459065410000000,  0.180297380000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 18    coordinates: [  0.459065410000000,  0.180297380000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 19    coordinates: [  0.540934590000000,  0.819702620000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 19  - symbol: I  # 20    coordinates: [  0.540934590000000,  0.819702620000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 19  - symbol: I  # 21    coordinates: [  0.819698410000000,  0.040937460000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 21  - symbol: I  # 22    coordinates: [  0.819698410000000,  0.040937460000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 21  - symbol: I  # 23    coordinates: [  0.180301590000000,  0.959062540000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 23  - symbol: I  # 24    coordinates: [  0.180301590000000,  0.959062540000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 23  - symbol: I  # 25    coordinates: [  0.250000000000000,  0.250000000000000,  0.361504450000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 26    coordinates: [  0.250000000000000,  0.250000000000000,  0.861504450000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 27    coordinates: [  0.250000000000000,  0.750000000000000,  0.388495550000000 ]    mass: 126.904470    reduced_to: 27  - symbol: I  # 28    coordinates: [  0.250000000000000,  0.750000000000000,  0.888495550000000 ]    mass: 126.904470    reduced_to: 27  - symbol: I  # 29    coordinates: [  0.250000000000000,  0.250000000000000,  0.138495550000000 ]    mass: 126.904470    reduced_to: 29  - symbol: I  # 30    coordinates: [  0.250000000000000,  0.250000000000000,  0.638495550000000 ]    mass: 126.904470    reduced_to: 29  - symbol: I  # 31    coordinates: [  0.250000000000000,  0.750000000000000,  0.111504450000000 ]    mass: 126.904470    reduced_to: 31  - symbol: I  # 32    coordinates: [  0.250000000000000,  0.750000000000000,  0.611504450000000 ]    mass: 126.904470    reduced_to: 31  - symbol: I  # 33    coordinates: [  0.319698410000000,  0.459062540000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 9  - symbol: I  # 34    coordinates: [  0.319698410000000,  0.459062540000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 9  - symbol: I  # 35    coordinates: [  0.680301590000000,  0.540937460000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 11  - symbol: I  # 36    coordinates: [  0.680301590000000,  0.540937460000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 11  - symbol: I  # 37    coordinates: [  0.959065410000000,  0.319702620000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 13  - symbol: I  # 38    coordinates: [  0.959065410000000,  0.319702620000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 13  - symbol: I  # 39    coordinates: [  0.040934590000000,  0.680297380000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 15  - symbol: I  # 40    coordinates: [  0.040934590000000,  0.680297380000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 15  - symbol: I  # 41    coordinates: [  0.959065410000000,  0.680297380000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 42    coordinates: [  0.959065410000000,  0.680297380000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 43    coordinates: [  0.040934590000000,  0.319702620000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 19  - symbol: I  # 44    coordinates: [  0.040934590000000,  0.319702620000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 19  - symbol: I  # 45    coordinates: [  0.319698410000000,  0.540937460000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 21  - symbol: I  # 46    coordinates: [  0.319698410000000,  0.540937460000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 21  - symbol: I  # 47    coordinates: [  0.680301590000000,  0.459062540000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 23  - symbol: I  # 48    coordinates: [  0.680301590000000,  0.459062540000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 23  - symbol: I  # 49    coordinates: [  0.750000000000000,  0.750000000000000,  0.361504450000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 50    coordinates: [  0.750000000000000,  0.750000000000000,  0.861504450000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 51    coordinates: [  0.750000000000000,  0.250000000000000,  0.388495550000000 ]    mass: 126.904470    reduced_to: 27  - symbol: I  # 52    coordinates: [  0.750000000000000,  0.250000000000000,  0.888495550000000 ]    mass: 126.904470    reduced_to: 27  - symbol: I  # 53    coordinates: [  0.750000000000000,  0.750000000000000,  0.138495550000000 ]    mass: 126.904470    reduced_to: 29  - symbol: I  # 54    coordinates: [  0.750000000000000,  0.750000000000000,  0.638495550000000 ]    mass: 126.904470    reduced_to: 29  - symbol: I  # 55    coordinates: [  0.750000000000000,  0.250000000000000,  0.111504450000000 ]    mass: 126.904470    reduced_to: 31  - symbol: I  # 56    coordinates: [  0.750000000000000,  0.250000000000000,  0.611504450000000 ]    mass: 126.904470    reduced_to: 31  - symbol: Tl # 57    coordinates: [  0.361490400000000,  0.000000000000000,  0.125000000000000 ]    mass: 204.383300    reduced_to: 57  - symbol: Tl # 58    coordinates: [  0.361490400000000,  0.000000000000000,  0.625000000000000 ]    mass: 204.383300    reduced_to: 57  - symbol: Tl # 59    coordinates: [  0.638509600000000,  0.000000000000000,  0.125000000000000 ]    mass: 204.383300    reduced_to: 59  - symbol: Tl # 60    coordinates: [  0.638509600000000,  0.000000000000000,  0.625000000000000 ]    mass: 204.383300    reduced_to: 59  - symbol: Tl # 61    coordinates: [  0.638509600000000,  0.000000000000000,  0.375000000000000 ]    mass: 204.383300    reduced_to: 61  - symbol: Tl # 62    coordinates: [  0.638509600000000,  0.000000000000000,  0.875000000000000 ]    mass: 204.383300    reduced_to: 61  - symbol: Tl # 63    coordinates: [  0.361490400000000,  0.000000000000000,  0.375000000000000 ]    mass: 204.383300    reduced_to: 63  - symbol: Tl # 64    coordinates: [  0.361490400000000,  0.000000000000000,  0.875000000000000 ]    mass: 204.383300    reduced_to: 63  - symbol: Tl # 65    coordinates: [  0.500000000000000,  0.638514900000000,  0.125000000000000 ]    mass: 204.383300    reduced_to: 65  - symbol: Tl # 66    coordinates: [  0.500000000000000,  0.638514900000000,  0.625000000000000 ]    mass: 204.383300    reduced_to: 65  - symbol: Tl # 67    coordinates: [  0.500000000000000,  0.361485100000000,  0.125000000000000 ]    mass: 204.383300    reduced_to: 67  - symbol: Tl # 68    coordinates: [  0.500000000000000,  0.361485100000000,  0.625000000000000 ]    mass: 204.383300    reduced_to: 67  - 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