# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a3f049bd-c200-4cfd-a670-54bdc27479cd/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 Tl9SbSe6 / I4/m (87) / materials id 676274](https://mdr.nims.go.jp/datasets/d9f19a2e-3444-46ac-b8e5-d9344b2dc884)

## 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: "I4/m"  number: 87  Hall_symbol: "-I 4"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -4.148981590000000,     4.148981550000000,     6.333833055000000 ] # a  - [     4.148981590000000,    -4.148981550000000,     6.333833055000000 ] # b  - [     4.148981550000000,     4.148981590000000,    -6.333833055000000 ] # c  points:  - symbol: Tl # 1    coordinates: [  0.995934110000000,  0.493441740000000,  0.799085150000000 ]    mass: 204.383300  - symbol: Tl # 2    coordinates: [  0.803151040000000,  0.004065890000000,  0.497507630000000 ]    mass: 204.383300  - symbol: Tl # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 204.383300  - symbol: Tl # 4    coordinates: [  0.694356590000000,  0.196848960000000,  0.200914850000000 ]    mass: 204.383300  - symbol: Tl # 5    coordinates: [  0.506558260000000,  0.305643410000000,  0.502492370000000 ]    mass: 204.383300  - symbol: Tl # 6    coordinates: [  0.493441740000000,  0.694356590000000,  0.497507630000000 ]    mass: 204.383300  - symbol: Tl # 7    coordinates: [  0.305643410000000,  0.803151040000000,  0.799085150000000 ]    mass: 204.383300  - symbol: Tl # 8    coordinates: [  0.196848960000000,  0.995934110000000,  0.502492370000000 ]    mass: 204.383300  - symbol: Tl # 9    coordinates: [  0.004065890000000,  0.506558260000000,  0.200914850000000 ]    mass: 204.383300  - symbol: Sb # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Se # 11    coordinates: [  0.728488550000000,  0.728488550000000,  0.000000000000000 ]    mass: 78.960000  - symbol: Se # 12    coordinates: [  0.821900700000000,  0.642092870000000,  0.463993570000000 ]    mass: 78.960000  - symbol: Se # 13    coordinates: [  0.642092870000000,  0.178099300000000,  0.820192170000000 ]    mass: 78.960000  - symbol: Se # 14    coordinates: [  0.271511450000000,  0.271511450000000,  0.000000000000000 ]    mass: 78.960000  - symbol: Se # 15    coordinates: [  0.357907130000000,  0.821900700000000,  0.179807830000000 ]    mass: 78.960000  - symbol: Se # 16    coordinates: [  0.178099300000000,  0.357907130000000,  0.536006430000000 ]    mass: 78.960000  reciprocal_lattice: # without 2pi  - [    -0.000000000580921,     0.120511501814167,     0.078941139695069 ] # a*  - [     0.120511501814167,     0.000000000580921,     0.078941139695069 ] # b*  - [     0.120511501233246,     0.120511502395088,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     8.297963140000000,     0.000000040000000,     0.000000000000000 ] # a  - [    -0.000000040000000,     8.297963140000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.667666110000001 ] # c  points:  - symbol: Tl # 1    coordinates: [  0.148296390000000,  0.650788760000000,  0.345145350000000 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 2    coordinates: [  0.849211240000000,  0.648296390000000,  0.154854650000000 ]    mass: 204.383300    reduced_to: 2  - symbol: Tl # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 3  - symbol: Tl # 4    coordinates: [  0.851703610000000,  0.349211240000000,  0.345145350000000 ]    mass: 204.383300    reduced_to: 4  - symbol: Tl # 5    coordinates: [  0.150788760000000,  0.351703610000000,  0.154854650000000 ]    mass: 204.383300    reduced_to: 5  - symbol: Tl # 6    coordinates: [  0.349211240000000,  0.148296390000000,  0.345145350000000 ]    mass: 204.383300    reduced_to: 6  - symbol: Tl # 7    coordinates: [  0.648296390000000,  0.150788760000000,  0.154854650000000 ]    mass: 204.383300    reduced_to: 7  - symbol: Tl # 8    coordinates: [  0.650788760000000,  0.851703610000000,  0.345145350000000 ]    mass: 204.383300    reduced_to: 8  - symbol: Tl # 9    coordinates: [  0.351703610000000,  0.849211240000000,  0.154854650000000 ]    mass: 204.383300    reduced_to: 9  - symbol: Tl # 10    coordinates: [  0.648296390000000,  0.150788760000000,  0.845145350000000 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 11    coordinates: [  0.349211240000000,  0.148296390000000,  0.654854650000000 ]    mass: 204.383300    reduced_to: 2  - symbol: Tl # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 3  - symbol: Tl # 13    coordinates: [  0.351703610000000,  0.849211240000000,  0.845145350000000 ]    mass: 204.383300    reduced_to: 4  - symbol: Tl # 14    coordinates: [  0.650788760000000,  0.851703610000000,  0.654854650000000 ]    mass: 204.383300    reduced_to: 5  - symbol: Tl # 15    coordinates: [  0.849211240000000,  0.648296390000000,  0.845145350000000 ]    mass: 204.383300    reduced_to: 6  - symbol: Tl # 16    coordinates: [  0.148296390000000,  0.650788760000000,  0.654854650000000 ]    mass: 204.383300    reduced_to: 7  - symbol: Tl # 17    coordinates: [  0.150788760000000,  0.351703610000000,  0.845145350000000 ]    mass: 204.383300    reduced_to: 8  - symbol: Tl # 18    coordinates: [  0.851703610000000,  0.349211240000000,  0.654854650000000 ]    mass: 204.383300    reduced_to: 9  - symbol: Sb # 19    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Se # 21    coordinates: [  0.500000000000000,  0.500000000000000,  0.228488550000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 22    coordinates: [  0.142092870000000,  0.321900700000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 23    coordinates: [  0.678099300000000,  0.142092870000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.271511450000000 ]    mass: 78.960000    reduced_to: 24  - symbol: Se # 25    coordinates: [  0.821900700000000,  0.357907130000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 26    coordinates: [  0.357907130000000,  0.178099300000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 26  - symbol: Se # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.728488550000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 28    coordinates: [  0.642092870000000,  0.821900700000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 29    coordinates: [  0.178099300000000,  0.642092870000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 30    coordinates: [  0.500000000000000,  0.500000000000000,  0.771511450000000 ]    mass: 78.960000    reduced_to: 24  - symbol: Se # 31    coordinates: [  0.321900700000000,  0.857907130000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 32    coordinates: [  0.857907130000000,  0.678099300000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 26supercell:  lattice:  - [    16.595926280000000,     0.000000080000000,     0.000000000000000 ] # a  - [    -0.000000080000000,    16.595926280000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.667666110000001 ] # c  points:  - symbol: Tl # 1    coordinates: [  0.074148195000000,  0.325394380000000,  0.345145350000000 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 2    coordinates: [  0.574148195000000,  0.325394380000000,  0.345145350000000 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 3    coordinates: [  0.074148195000000,  0.825394380000000,  0.345145350000000 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 4    coordinates: [  0.574148195000000,  0.825394380000000,  0.345145350000000 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 5    coordinates: [  0.424605620000000,  0.324148195000000,  0.154854650000000 ]    mass: 204.383300    reduced_to: 5  - symbol: Tl # 6    coordinates: [  0.924605620000000,  0.324148195000000,  0.154854650000000 ]    mass: 204.383300    reduced_to: 5  - symbol: Tl # 7    coordinates: [  0.424605620000000,  0.824148195000000,  0.154854650000000 ]    mass: 204.383300    reduced_to: 5  - symbol: Tl # 8    coordinates: [  0.924605620000000,  0.824148195000000,  0.154854650000000 ]    mass: 204.383300    reduced_to: 5  - symbol: Tl # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 9  - symbol: Tl # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 9  - symbol: Tl # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 9  - symbol: Tl # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 9  - symbol: Tl # 13    coordinates: [  0.425851805000000,  0.174605620000000,  0.345145350000000 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 14    coordinates: [  0.925851805000000,  0.174605620000000,  0.345145350000000 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 15    coordinates: [  0.425851805000000,  0.674605620000000,  0.345145350000000 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 16    coordinates: [  0.925851805000000,  0.674605620000000,  0.345145350000000 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 17    coordinates: [  0.075394380000000,  0.175851805000000,  0.154854650000000 ]    mass: 204.383300    reduced_to: 17  - symbol: Tl # 18    coordinates: [  0.575394380000000,  0.175851805000000,  0.154854650000000 ]    mass: 204.383300    reduced_to: 17  - symbol: Tl # 19    coordinates: [  0.075394380000000,  0.675851805000000,  0.154854650000000 ]    mass: 204.383300    reduced_to: 17  - symbol: Tl # 20    coordinates: [  0.575394380000000,  0.675851805000000,  0.154854650000000 ]    mass: 204.383300    reduced_to: 17  - symbol: Tl # 21    coordinates: [  0.174605620000000,  0.074148195000000,  0.345145350000000 ]    mass: 204.383300    reduced_to: 21  - symbol: Tl # 22    coordinates: [  0.674605620000000,  0.074148195000000,  0.345145350000000 ]    mass: 204.383300    reduced_to: 21  - symbol: Tl # 23    coordinates: [  0.174605620000000,  0.574148195000000,  0.345145350000000 ]    mass: 204.383300    reduced_to: 21  - symbol: Tl # 24    coordinates: [  0.674605620000000,  0.574148195000000,  0.345145350000000 ]    mass: 204.383300    reduced_to: 21  - symbol: Tl # 25    coordinates: [  0.324148195000000,  0.075394380000000,  0.154854650000000 ]    mass: 204.383300    reduced_to: 25  - symbol: Tl # 26    coordinates: [  0.824148195000000,  0.075394380000000,  0.154854650000000 ]    mass: 204.383300    reduced_to: 25  - symbol: Tl # 27    coordinates: [  0.324148195000000,  0.575394380000000,  0.154854650000000 ]    mass: 204.383300    reduced_to: 25  - symbol: Tl # 28    coordinates: [  0.824148195000000,  0.575394380000000,  0.154854650000000 ]    mass: 204.383300    reduced_to: 25  - symbol: Tl # 29    coordinates: [  0.325394380000000,  0.425851805000000,  0.345145350000000 ]    mass: 204.383300    reduced_to: 29  - symbol: Tl # 30    coordinates: [  0.825394380000000,  0.425851805000000,  0.345145350000000 ]    mass: 204.383300    reduced_to: 29  - symbol: Tl # 31    coordinates: [  0.325394380000000,  0.925851805000000,  0.345145350000000 ]    mass: 204.383300    reduced_to: 29  - symbol: Tl # 32    coordinates: [  0.825394380000000,  0.925851805000000,  0.345145350000000 ]    mass: 204.383300    reduced_to: 29  - symbol: Tl # 33    coordinates: [  0.175851805000000,  0.424605620000000,  0.154854650000000 ]    mass: 204.383300    reduced_to: 33  - symbol: Tl # 34    coordinates: [  0.675851805000000,  0.424605620000000,  0.154854650000000 ]    mass: 204.383300    reduced_to: 33  - symbol: Tl # 35    coordinates: [  0.175851805000000,  0.924605620000000,  0.154854650000000 ]    mass: 204.383300    reduced_to: 33  - symbol: Tl # 36    coordinates: [  0.675851805000000,  0.924605620000000,  0.154854650000000 ]    mass: 204.383300    reduced_to: 33  - symbol: Tl # 37    coordinates: [  0.324148195000000,  0.075394380000000,  0.845145350000000 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 38    coordinates: [  0.824148195000000,  0.075394380000000,  0.845145350000000 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 39    coordinates: [  0.324148195000000,  0.575394380000000,  0.845145350000000 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 40    coordinates: [  0.824148195000000,  0.575394380000000,  0.845145350000000 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 41    coordinates: [  0.174605620000000,  0.074148195000000,  0.654854650000000 ]    mass: 204.383300    reduced_to: 5  - symbol: Tl # 42    coordinates: [  0.674605620000000,  0.074148195000000,  0.654854650000000 ]    mass: 204.383300    reduced_to: 5  - symbol: Tl # 43    coordinates: [  0.174605620000000,  0.574148195000000,  0.654854650000000 ]    mass: 204.383300    reduced_to: 5  - symbol: Tl # 44    coordinates: [  0.674605620000000,  0.574148195000000,  0.654854650000000 ]    mass: 204.383300    reduced_to: 5  - symbol: Tl # 45    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 9  - symbol: Tl # 46    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 9  - symbol: Tl # 47    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 9  - symbol: Tl # 48    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 9  - symbol: Tl # 49    coordinates: [  0.175851805000000,  0.424605620000000,  0.845145350000000 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 50    coordinates: [  0.675851805000000,  0.424605620000000,  0.845145350000000 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 51    coordinates: [  0.175851805000000,  0.924605620000000,  0.845145350000000 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 52    coordinates: [  0.675851805000000,  0.924605620000000,  0.845145350000000 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 53    coordinates: [  0.325394380000000,  0.425851805000000,  0.654854650000000 ]    mass: 204.383300    reduced_to: 17  - symbol: Tl # 54    coordinates: [  0.825394380000000,  0.425851805000000,  0.654854650000000 ]    mass: 204.383300    reduced_to: 17  - symbol: Tl # 55    coordinates: [  0.325394380000000,  0.925851805000000,  0.654854650000000 ]    mass: 204.383300    reduced_to: 17  - symbol: Tl # 56    coordinates: [  0.825394380000000,  0.925851805000000,  0.654854650000000 ]    mass: 204.383300    reduced_to: 17  - symbol: Tl # 57    coordinates: [  0.424605620000000,  0.324148195000000,  0.845145350000000 ]    mass: 204.383300    reduced_to: 21  - symbol: Tl # 58    coordinates: [  0.924605620000000,  0.324148195000000,  0.845145350000000 ]    mass: 204.383300    reduced_to: 21  - symbol: Tl # 59    coordinates: [  0.424605620000000,  0.824148195000000,  0.845145350000000 ]    mass: 204.383300    reduced_to: 21  - symbol: Tl # 60    coordinates: [  0.924605620000000,  0.824148195000000,  0.845145350000000 ]    mass: 204.383300    reduced_to: 21  - symbol: Tl # 61    coordinates: [  0.074148195000000,  0.325394380000000,  0.654854650000000 ]    mass: 204.383300    reduced_to: 25  - symbol: Tl # 62    coordinates: [  0.574148195000000,  0.325394380000000,  0.654854650000000 ]    mass: 204.383300    reduced_to: 25  - symbol: Tl # 63    coordinates: [  0.074148195000000,  0.825394380000000,  0.654854650000000 ]    mass: 204.383300    reduced_to: 25  - symbol: Tl # 64    coordinates: [  0.574148195000000,  0.825394380000000,  0.654854650000000 ]    mass: 204.383300    reduced_to: 25  - symbol: Tl # 65    coordinates: [  0.075394380000000,  0.175851805000000,  0.845145350000000 ]    mass: 204.383300    reduced_to: 29  - symbol: Tl # 66    coordinates: [  0.575394380000000,  0.175851805000000,  0.845145350000000 ]    mass: 204.383300    reduced_to: 29  - symbol: Tl # 67    coordinates: [  0.075394380000000,  0.675851805000000,  0.845145350000000 ]    mass: 204.383300    reduced_to: 29  - symbol: Tl # 68    coordinates: [  0.575394380000000,  0.675851805000000,  0.845145350000000 ]    mass: 204.383300    reduced_to: 29  - symbol: Tl # 69    coordinates: [  0.425851805000000,  0.174605620000000,  0.654854650000000 ]    mass: 204.383300    reduced_to: 33  - symbol: Tl # 70    coordinates: [  0.925851805000000,  0.174605620000000,  0.654854650000000 ]    mass: 204.383300    reduced_to: 33  - symbol: Tl # 71    coordinates: [  0.425851805000000,  0.674605620000000,  0.654854650000000 ]    mass: 204.383300    reduced_to: 33  - symbol: Tl # 72    coordinates: [  0.925851805000000,  0.674605620000000,  0.654854650000000 ]    mass: 204.383300    reduced_to: 33  - symbol: Sb # 73    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 74    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 75    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 76    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 77    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 73  - 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