# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/411d0a69-27ef-4944-a167-0e998e25d958/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 Tl3In2Se5 / Aem2 (39) / materials id 686102](https://mdr.nims.go.jp/datasets/d286467d-f350-4281-9b94-4a2504bac485)

## 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: "Aem2"  number: 39  Hall_symbol: "A 2 -2c"primitive_matrix:- [  1.000000000000000,  0.000000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.500000000000000, -0.500000000000000 ]- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    56.135697829999998,    -0.000000110000000,     0.000000000000000 ] # a  - [     0.000000005000000,     5.626340975000000,     3.415381175000000 ] # b  - [    -0.000000005000000,    -5.626340975000000,     3.415381175000000 ] # c  points:  - symbol: Tl # 1    coordinates: [  0.800135840000000,  0.749718220000000,  0.749845620000000 ]    mass: 204.383300  - symbol: Tl # 2    coordinates: [  0.900063850000000,  0.249856940000000,  0.249883020000000 ]    mass: 204.383300  - symbol: Tl # 3    coordinates: [  0.800135840000000,  0.249845620000000,  0.249718220000000 ]    mass: 204.383300  - symbol: Tl # 4    coordinates: [  0.000000000000000,  0.749946690000000,  0.749946690000000 ]    mass: 204.383300  - symbol: Tl # 5    coordinates: [  0.900063850000000,  0.749883020000000,  0.749856940000000 ]    mass: 204.383300  - symbol: Tl # 6    coordinates: [  0.099936150000000,  0.249883020000000,  0.249856940000000 ]    mass: 204.383300  - symbol: Tl # 7    coordinates: [  0.000000000000000,  0.249946690000000,  0.249946690000000 ]    mass: 204.383300  - symbol: Tl # 8    coordinates: [  0.099936150000000,  0.749856940000000,  0.749883020000000 ]    mass: 204.383300  - symbol: Tl # 9    coordinates: [  0.199864160000000,  0.749845620000000,  0.749718220000000 ]    mass: 204.383300  - symbol: Tl # 10    coordinates: [  0.349703950000000,  0.001148380000000,  0.501148380000000 ]    mass: 204.383300  - symbol: Tl # 11    coordinates: [  0.299817920000000,  0.250045390000000,  0.250685130000000 ]    mass: 204.383300  - symbol: Tl # 12    coordinates: [  0.199864160000000,  0.249718220000000,  0.249845620000000 ]    mass: 204.383300  - symbol: Tl # 13    coordinates: [  0.449934420000000,  0.500397220000000,  0.000397220000000 ]    mass: 204.383300  - symbol: Tl # 14    coordinates: [  0.399886610000000,  0.750281250000000,  0.750088250000000 ]    mass: 204.383300  - symbol: Tl # 15    coordinates: [  0.299817920000000,  0.750685130000000,  0.750045390000000 ]    mass: 204.383300  - symbol: Tl # 16    coordinates: [  0.550065580000000,  0.000397220000000,  0.500397220000000 ]    mass: 204.383300  - symbol: Tl # 17    coordinates: [  0.500000000000000,  0.250371770000000,  0.250371770000000 ]    mass: 204.383300  - symbol: Tl # 18    coordinates: [  0.399886610000000,  0.250088250000000,  0.250281250000000 ]    mass: 204.383300  - symbol: Tl # 19    coordinates: [  0.650296050000000,  0.501148380000000,  0.001148380000000 ]    mass: 204.383300  - symbol: Tl # 20    coordinates: [  0.600113390000000,  0.750088250000000,  0.750281250000000 ]    mass: 204.383300  - symbol: Tl # 21    coordinates: [  0.500000000000000,  0.750371770000000,  0.750371770000000 ]    mass: 204.383300  - symbol: Tl # 22    coordinates: [  0.700182080000000,  0.250685130000000,  0.250045390000000 ]    mass: 204.383300  - symbol: Tl # 23    coordinates: [  0.600113390000000,  0.250281250000000,  0.250088250000000 ]    mass: 204.383300  - symbol: Tl # 24    coordinates: [  0.700182080000000,  0.750045390000000,  0.750685130000000 ]    mass: 204.383300  - symbol: In # 25    coordinates: [  0.750238340000000,  0.998919630000000,  0.498919630000000 ]    mass: 114.818000  - symbol: In # 26    coordinates: [  0.850103380000000,  0.499688230000000,  0.999688230000000 ]    mass: 114.818000  - symbol: In # 27    coordinates: [  0.950033290000000,  0.999877880000000,  0.499877880000000 ]    mass: 114.818000  - symbol: In # 28    coordinates: [  0.750131500000000,  0.499004340000000,  0.999004340000000 ]    mass: 114.818000  - symbol: In # 29    coordinates: [  0.049966710000000,  0.499877880000000,  0.999877880000000 ]    mass: 114.818000  - symbol: In # 30    coordinates: [  0.850092740000000,  0.999674460000000,  0.499674460000000 ]    mass: 114.818000  - symbol: In # 31    coordinates: [  0.149896620000000,  0.999688230000000,  0.499688230000000 ]    mass: 114.818000  - symbol: In # 32    coordinates: [  0.950030400000000,  0.499861960000000,  0.999861960000000 ]    mass: 114.818000  - symbol: In # 33    coordinates: [  0.249761660000000,  0.498919630000000,  0.998919630000000 ]    mass: 114.818000  - symbol: In # 34    coordinates: [  0.049969600000000,  0.999861960000000,  0.499861960000000 ]    mass: 114.818000  - symbol: In # 35    coordinates: [  0.149907260000000,  0.499674460000000,  0.999674460000000 ]    mass: 114.818000  - symbol: In # 36    coordinates: [  0.249868500000000,  0.999004340000000,  0.499004340000000 ]    mass: 114.818000  - symbol: In # 37    coordinates: [  0.349902630000000,  0.500982570000000,  0.000982570000000 ]    mass: 114.818000  - symbol: In # 38    coordinates: [  0.449947400000000,  0.000299170000000,  0.500299170000000 ]    mass: 114.818000  - symbol: In # 39    coordinates: [  0.550052600000000,  0.500299170000000,  0.000299170000000 ]    mass: 114.818000  - symbol: In # 40    coordinates: [  0.650097370000000,  0.000982570000000,  0.500982570000000 ]    mass: 114.818000  - symbol: Se # 41    coordinates: [  0.750196380000000,  0.572337240000000,  0.425868040000000 ]    mass: 78.960000  - symbol: Se # 42    coordinates: [  0.785586590000000,  0.249425430000000,  0.749425430000000 ]    mass: 78.960000  - symbol: Se # 43    coordinates: [  0.850100110000000,  0.072941490000000,  0.926418170000000 ]    mass: 78.960000  - symbol: Se # 44    coordinates: [  0.885507490000000,  0.749726310000000,  0.249726310000000 ]    mass: 78.960000  - symbol: Se # 45    coordinates: [  0.714769340000000,  0.248140300000000,  0.748140300000000 ]    mass: 78.960000  - symbol: Se # 46    coordinates: [  0.750196380000000,  0.925868040000000,  0.072337240000000 ]    mass: 78.960000  - symbol: Se # 47    coordinates: [  0.950031630000000,  0.573129040000000,  0.426605400000000 ]    mass: 78.960000  - symbol: Se # 48    coordinates: [  0.985442580000000,  0.249878370000000,  0.749878370000000 ]    mass: 78.960000  - symbol: Se # 49    coordinates: [  0.814687780000000,  0.749638460000000,  0.249638460000000 ]    mass: 78.960000  - symbol: Se # 50    coordinates: [  0.850100110000000,  0.426418170000000,  0.572941490000000 ]    mass: 78.960000  - symbol: Se # 51    coordinates: [  0.049968370000000,  0.073129040000000,  0.926605400000000 ]    mass: 78.960000  - symbol: Se # 52    coordinates: [  0.085378890000000,  0.749855750000000,  0.249855750000000 ]    mass: 78.960000  - symbol: Se # 53    coordinates: [  0.914621110000000,  0.249855750000000,  0.749855750000000 ]    mass: 78.960000  - symbol: Se # 54    coordinates: [  0.950031630000000,  0.926605400000000,  0.073129040000000 ]    mass: 78.960000  - symbol: Se # 55    coordinates: [  0.149899890000000,  0.572941490000000,  0.426418170000000 ]    mass: 78.960000  - symbol: Se # 56    coordinates: [  0.185312220000000,  0.249638460000000,  0.749638460000000 ]    mass: 78.960000  - symbol: Se # 57    coordinates: [  0.014557420000000,  0.749878370000000,  0.249878370000000 ]    mass: 78.960000  - symbol: Se # 58    coordinates: [  0.049968370000000,  0.426605400000000,  0.573129040000000 ]    mass: 78.960000  - symbol: Se # 59    coordinates: [  0.249803620000000,  0.072337240000000,  0.925868040000000 ]    mass: 78.960000  - symbol: Se # 60    coordinates: [  0.285230660000000,  0.748140300000000,  0.248140300000000 ]    mass: 78.960000  - symbol: Se # 61    coordinates: [  0.114492510000000,  0.249726310000000,  0.749726310000000 ]    mass: 78.960000  - symbol: Se # 62    coordinates: [  0.149899890000000,  0.926418170000000,  0.072941490000000 ]    mass: 78.960000  - symbol: Se # 63    coordinates: [  0.349819110000000,  0.562347720000000,  0.423375440000000 ]    mass: 78.960000  - symbol: Se # 64    coordinates: [  0.385999080000000,  0.258280130000000,  0.758280130000000 ]    mass: 78.960000  - symbol: Se # 65    coordinates: [  0.214413410000000,  0.749425430000000,  0.249425430000000 ]    mass: 78.960000  - symbol: Se # 66    coordinates: [  0.249803620000000,  0.425868040000000,  0.572337240000000 ]    mass: 78.960000  - symbol: Se # 67    coordinates: [  0.449940670000000,  0.061785610000000,  0.922825970000000 ]    mass: 78.960000  - symbol: Se # 68    coordinates: [  0.486126100000000,  0.758299070000000,  0.258299070000000 ]    mass: 78.960000  - symbol: Se # 69    coordinates: [  0.313626230000000,  0.260159140000000,  0.760159140000000 ]    mass: 78.960000  - symbol: Se # 70    coordinates: [  0.349819110000000,  0.923375440000000,  0.062347720000000 ]    mass: 78.960000  - symbol: Se # 71    coordinates: [  0.550059330000000,  0.561785610000000,  0.422825970000000 ]    mass: 78.960000  - symbol: Se # 72    coordinates: [  0.586244480000000,  0.258387310000000,  0.758387310000000 ]    mass: 78.960000  - symbol: Se # 73    coordinates: [  0.413755520000000,  0.758387310000000,  0.258387310000000 ]    mass: 78.960000  - symbol: Se # 74    coordinates: [  0.449940670000000,  0.422825970000000,  0.561785610000000 ]    mass: 78.960000  - symbol: Se # 75    coordinates: [  0.650180890000000,  0.062347720000000,  0.923375440000000 ]    mass: 78.960000  - symbol: Se # 76    coordinates: [  0.686373770000000,  0.760159140000000,  0.260159140000000 ]    mass: 78.960000  - symbol: Se # 77    coordinates: [  0.513873900000000,  0.258299070000000,  0.758299070000000 ]    mass: 78.960000  - symbol: Se # 78    coordinates: [  0.550059330000000,  0.922825970000000,  0.061785610000000 ]    mass: 78.960000  - symbol: Se # 79    coordinates: [  0.614000920000000,  0.758280130000000,  0.258280130000000 ]    mass: 78.960000  - symbol: Se # 80    coordinates: [  0.650180890000000,  0.423375440000000,  0.562347720000000 ]    mass: 78.960000  reciprocal_lattice: # without 2pi  - [     0.017813976465179,    -0.000000000015831,     0.000000000000000 ] # a*  - [     0.000000000174140,     0.088867703223408,     0.146396543864537 ] # b*  - [    -0.000000000174140,    -0.088867703223408,     0.146396543864537 ] # c*unit_cell:  lattice:  - [    56.135697829999998,    -0.000000110000000,     0.000000000000000 ] # a  - [     0.000000010000000,    11.252681949999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.830762350000000 ] # c  points:  - symbol: Tl # 1    coordinates: [  0.800135840000000,  0.499936300000000,  0.249781920000000 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 2    coordinates: [  0.900063850000000,  0.499986960000000,  0.749869980000000 ]    mass: 204.383300    reduced_to: 2  - symbol: Tl # 3    coordinates: [  0.800135840000000,  0.500063700000000,  0.749781920000000 ]    mass: 204.383300    reduced_to: 3  - symbol: Tl # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.249946690000000 ]    mass: 204.383300    reduced_to: 4  - symbol: Tl # 5    coordinates: [  0.900063850000000,  0.500013040000000,  0.249869980000000 ]    mass: 204.383300    reduced_to: 5  - symbol: Tl # 6    coordinates: [  0.099936150000000,  0.500013040000000,  0.749869980000000 ]    mass: 204.383300    reduced_to: 6  - symbol: Tl # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.749946690000000 ]    mass: 204.383300    reduced_to: 7  - symbol: Tl # 8    coordinates: [  0.099936150000000,  0.499986960000000,  0.249869980000000 ]    mass: 204.383300    reduced_to: 8  - symbol: Tl # 9    coordinates: [  0.199864160000000,  0.500063700000000,  0.249781920000000 ]    mass: 204.383300    reduced_to: 9  - symbol: Tl # 10    coordinates: [  0.349703950000000,  0.750000000000000,  0.251148380000000 ]    mass: 204.383300    reduced_to: 10  - symbol: Tl # 11    coordinates: [  0.299817920000000,  0.499680130000000,  0.750365260000000 ]    mass: 204.383300    reduced_to: 11  - symbol: Tl # 12    coordinates: [  0.199864160000000,  0.499936300000000,  0.749781920000000 ]    mass: 204.383300    reduced_to: 12  - symbol: Tl # 13    coordinates: [  0.449934420000000,  0.250000000000000,  0.250397220000000 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 14    coordinates: [  0.399886610000000,  0.500096500000000,  0.250184750000000 ]    mass: 204.383300    reduced_to: 14  - symbol: Tl # 15    coordinates: [  0.299817920000000,  0.500319870000000,  0.250365260000000 ]    mass: 204.383300    reduced_to: 15  - symbol: Tl # 16    coordinates: [  0.550065580000000,  0.750000000000000,  0.250397220000000 ]    mass: 204.383300    reduced_to: 16  - symbol: Tl # 17    coordinates: [  0.500000000000000,  0.500000000000000,  0.750371770000000 ]    mass: 204.383300    reduced_to: 17  - symbol: Tl # 18    coordinates: [  0.399886610000000,  0.499903500000000,  0.750184750000000 ]    mass: 204.383300    reduced_to: 18  - symbol: Tl # 19    coordinates: [  0.650296050000000,  0.250000000000000,  0.251148380000000 ]    mass: 204.383300    reduced_to: 19  - symbol: Tl # 20    coordinates: [  0.600113390000000,  0.499903500000000,  0.250184750000000 ]    mass: 204.383300    reduced_to: 20  - symbol: Tl # 21    coordinates: [  0.500000000000000,  0.500000000000000,  0.250371770000000 ]    mass: 204.383300    reduced_to: 21  - symbol: Tl # 22    coordinates: [  0.700182080000000,  0.500319870000000,  0.750365260000000 ]    mass: 204.383300    reduced_to: 22  - symbol: Tl # 23    coordinates: [  0.600113390000000,  0.500096500000000,  0.750184750000000 ]    mass: 204.383300    reduced_to: 23  - symbol: Tl # 24    coordinates: [  0.700182080000000,  0.499680130000000,  0.250365260000000 ]    mass: 204.383300    reduced_to: 24  - symbol: Tl # 25    coordinates: [  0.800135840000000,  0.999936300000000,  0.749781920000000 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 26    coordinates: [  0.900063850000000,  0.999986960000000,  0.249869980000000 ]    mass: 204.383300    reduced_to: 2  - symbol: Tl # 27    coordinates: [  0.800135840000000,  0.000063700000000,  0.249781920000000 ]    mass: 204.383300    reduced_to: 3  - symbol: Tl # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.749946690000000 ]    mass: 204.383300    reduced_to: 4  - symbol: Tl # 29    coordinates: [  0.900063850000000,  0.000013040000000,  0.749869980000000 ]    mass: 204.383300    reduced_to: 5  - symbol: Tl # 30    coordinates: [  0.099936150000000,  0.000013040000000,  0.249869980000000 ]    mass: 204.383300    reduced_to: 6  - symbol: Tl # 31    coordinates: [  0.000000000000000,  0.000000000000000,  0.249946690000000 ]    mass: 204.383300    reduced_to: 7  - symbol: Tl # 32    coordinates: [  0.099936150000000,  0.999986960000000,  0.749869980000000 ]    mass: 204.383300    reduced_to: 8  - symbol: Tl # 33    coordinates: [  0.199864160000000,  0.000063700000000,  0.749781920000000 ]    mass: 204.383300    reduced_to: 9  - symbol: Tl # 34    coordinates: [  0.349703950000000,  0.250000000000000,  0.751148380000000 ]    mass: 204.383300    reduced_to: 10  - symbol: Tl # 35    coordinates: [  0.299817920000000,  0.999680130000000,  0.250365260000000 ]    mass: 204.383300    reduced_to: 11  - symbol: Tl # 36    coordinates: [  0.199864160000000,  0.999936300000000,  0.249781920000000 ]    mass: 204.383300    reduced_to: 12  - symbol: Tl # 37    coordinates: [  0.449934420000000,  0.750000000000000,  0.750397220000000 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 38    coordinates: [  0.399886610000000,  0.000096500000000,  0.750184750000000 ]    mass: 204.383300    reduced_to: 14  - symbol: Tl # 39    coordinates: [  0.299817920000000,  0.000319870000000,  0.750365260000000 ]    mass: 204.383300    reduced_to: 15  - symbol: Tl # 40    coordinates: [  0.550065580000000,  0.250000000000000,  0.750397220000000 ]    mass: 204.383300    reduced_to: 16  - symbol: Tl # 41    coordinates: [  0.500000000000000,  0.000000000000000,  0.250371770000000 ]    mass: 204.383300    reduced_to: 17  - symbol: Tl # 42    coordinates: [  0.399886610000000,  0.999903500000000,  0.250184750000000 ]    mass: 204.383300    reduced_to: 18  - symbol: Tl # 43    coordinates: [  0.650296050000000,  0.750000000000000,  0.751148380000000 ]    mass: 204.383300    reduced_to: 19  - symbol: Tl # 44    coordinates: [  0.600113390000000,  0.999903500000000,  0.750184750000000 ]    mass: 204.383300    reduced_to: 20  - symbol: Tl # 45    coordinates: [  0.500000000000000,  0.000000000000000,  0.750371770000000 ]    mass: 204.383300    reduced_to: 21  - symbol: Tl # 46    coordinates: [  0.700182080000000,  0.000319870000000,  0.250365260000000 ]    mass: 204.383300    reduced_to: 22  - symbol: Tl # 47    coordinates: [  0.600113390000000,  0.000096500000000,  0.250184750000000 ]    mass: 204.383300    reduced_to: 23  - symbol: Tl # 48    coordinates: [  0.700182080000000,  0.999680130000000,  0.750365260000000 ]    mass: 204.383300    reduced_to: 24  - symbol: In # 49    coordinates: [  0.750238340000000,  0.750000000000000,  0.248919630000000 ]    mass: 114.818000    reduced_to: 49  - symbol: In # 50    coordinates: [  0.850103380000000,  0.250000000000000,  0.249688230000000 ]    mass: 114.818000    reduced_to: 50  - symbol: In # 51    coordinates: [  0.950033290000000,  0.750000000000000,  0.249877880000000 ]    mass: 114.818000    reduced_to: 51  - symbol: In # 52    coordinates: [  0.750131500000000,  0.750000000000000,  0.749004340000000 ]    mass: 114.818000    reduced_to: 52  - symbol: In # 53    coordinates: [  0.049966710000000,  0.250000000000000,  0.249877880000000 ]    mass: 114.818000    reduced_to: 53  - symbol: In # 54    coordinates: [  0.850092740000000,  0.250000000000000,  0.749674460000000 ]    mass: 114.818000    reduced_to: 54  - symbol: In # 55    coordinates: [  0.149896620000000,  0.750000000000000,  0.249688230000000 ]    mass: 114.818000    reduced_to: 55  - 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