# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1dff46b8-1a8a-4673-b138-dba14d460543/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 TlInTe2 / I4/mcm (140) / materials id 22791](https://mdr.nims.go.jp/datasets/48e4c549-1106-4f89-a92a-957f19c84682)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "I4/mcm"  number: 140  Hall_symbol: "-I 4 2c"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,   2 ]primitive_cell:  lattice:  - [    -4.197921195000000,     4.197921195000000,     3.557215980000000 ] # a  - [     4.197921195000000,    -4.197921195000000,     3.557215980000000 ] # b  - [     4.197921195000000,     4.197921195000000,    -3.557215980000000 ] # c  points:  - symbol: In # 1    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 114.818000  - symbol: In # 2    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 114.818000  - symbol: Te # 3    coordinates: [  0.184698670000000,  0.684698670000000,  0.869397340000000 ]    mass: 127.600000  - symbol: Te # 4    coordinates: [  0.315301330000000,  0.184698670000000,  0.500000000000000 ]    mass: 127.600000  - symbol: Te # 5    coordinates: [  0.684698670000000,  0.815301330000000,  0.500000000000000 ]    mass: 127.600000  - symbol: Te # 6    coordinates: [  0.815301330000000,  0.315301330000000,  0.130602660000000 ]    mass: 127.600000  - symbol: Tl # 7    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 204.383300  - symbol: Tl # 8    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 204.383300  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.119106571270450,     0.140559359569727 ] # a*  - [     0.119106571270450,     0.000000000000000,     0.140559359569727 ] # b*  - [     0.119106571270450,     0.119106571270450,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     8.395842390000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.395842390000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.114431960000000 ] # c  points:  - symbol: In # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 2  - symbol: In # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 2  - symbol: Te # 5    coordinates: [  0.684698670000000,  0.184698670000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 5  - symbol: Te # 6    coordinates: [  0.184698670000000,  0.315301330000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 6  - symbol: Te # 7    coordinates: [  0.315301330000000,  0.184698670000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 7  - symbol: Te # 8    coordinates: [  0.815301330000000,  0.315301330000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 8  - symbol: Te # 9    coordinates: [  0.184698670000000,  0.684698670000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 5  - symbol: Te # 10    coordinates: [  0.684698670000000,  0.815301330000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 6  - symbol: Te # 11    coordinates: [  0.815301330000000,  0.684698670000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 7  - symbol: Te # 12    coordinates: [  0.315301330000000,  0.815301330000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 8  - symbol: Tl # 13    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 14  - symbol: Tl # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 16    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 14supercell:  lattice:  - [    16.791684780000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    16.791684780000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.228863920000000 ] # c  points:  - symbol: In # 1    coordinates: [  0.000000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 2    coordinates: [  0.500000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 3    coordinates: [  0.000000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 4    coordinates: [  0.500000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 5    coordinates: [  0.000000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 6    coordinates: [  0.500000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 7    coordinates: [  0.000000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 8    coordinates: [  0.500000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 9    coordinates: [  0.250000000000000,  0.000000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 9  - symbol: In # 10    coordinates: [  0.750000000000000,  0.000000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 9  - symbol: In # 11    coordinates: [  0.250000000000000,  0.500000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 9  - 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symbol: Tl # 124    coordinates: [  0.500000000000000,  0.500000000000000,  0.125000000000000 ]    mass: 204.383300    reduced_to: 105  - symbol: Tl # 125    coordinates: [  0.000000000000000,  0.000000000000000,  0.625000000000000 ]    mass: 204.383300    reduced_to: 105  - symbol: Tl # 126    coordinates: [  0.500000000000000,  0.000000000000000,  0.625000000000000 ]    mass: 204.383300    reduced_to: 105  - symbol: Tl # 127    coordinates: [  0.000000000000000,  0.500000000000000,  0.625000000000000 ]    mass: 204.383300    reduced_to: 105  - symbol: Tl # 128    coordinates: [  0.500000000000000,  0.500000000000000,  0.625000000000000 ]    mass: 204.383300    reduced_to: 105born_effective_charge:- # 1 (In)  - [  2.701415080000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  2.701415080000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  3.895157360000000 ]- # 2 (In)  - [  2.701415080000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  2.701415080000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  3.895157360000000 ]- # 3 (Te)  - [ -2.710111780000000, -0.076294430000000,  0.000000000000000 ]  - [ -0.076294430000000, -2.710111780000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -3.090919220000000 ]- # 4 (Te)  - [ -2.710111780000000,  0.076294430000000,  0.000000000000000 ]  - [  0.076294430000000, -2.710111780000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000, -3.090919220000000 ]- # 5 (Te)  - [ -2.710111780000000,  0.076294430000000,  0.000000000000000 ]  - [  0.076294430000000, -2.710111780000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000, -3.090919220000000 ]- # 6 (Te)  - [ -2.710111780000000, -0.076294430000000,  0.000000000000000 ]  - [ -0.076294430000000, -2.710111780000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -3.090919220000000 ]- # 7 (Tl)  - [  2.718808490000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.718808490000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  2.286681080000000 ]- # 8 (Tl)  - [  2.718808490000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.718808490000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  2.286681080000000 ]dielectric_constant:  - [ 17.959776229999999,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, 17.959776229999999,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, 14.800198549999999 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0547724600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0003955600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000032800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001883200000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0002362900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001711800000000,  0.0000000000000000,  0.0000000000000000 ]  - 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