# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7dc93686-c5ce-4663-9470-15720c465a46/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 TlGaSe2 / I4/mcm (140) / materials id 9580](https://mdr.nims.go.jp/datasets/2f5691e9-cf23-4a20-a2b9-66d977bce7fd)

## 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:  - [    -3.969142975000000,     3.969142975000000,     3.192889620000000 ] # a  - [     3.969142975000000,    -3.969142975000000,     3.192889620000000 ] # b  - [     3.969142975000000,     3.969142975000000,    -3.192889620000000 ] # c  points:  - symbol: Ga # 1    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 69.723000  - symbol: Ga # 2    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 69.723000  - symbol: Se # 3    coordinates: [  0.835609840000000,  0.335609840000000,  0.171219680000000 ]    mass: 78.960000  - symbol: Se # 4    coordinates: [  0.664390160000000,  0.835609840000000,  0.500000000000000 ]    mass: 78.960000  - symbol: Se # 5    coordinates: [  0.164390160000000,  0.664390160000000,  0.828780320000000 ]    mass: 78.960000  - symbol: Se # 6    coordinates: [  0.335609840000000,  0.164390160000000,  0.500000000000000 ]    mass: 78.960000  - symbol: Tl # 7    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 204.383300  - symbol: Tl # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 204.383300  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.125971778580236,     0.156597959687689 ] # a*  - [     0.125971778580236,     0.000000000000000,     0.156597959687689 ] # b*  - [     0.125971778580236,     0.125971778580236,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     7.938285950000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.938285950000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.385779240000000 ] # c  points:  - symbol: Ga # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 2  - symbol: Ga # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 2  - symbol: Se # 5    coordinates: [  0.835609840000000,  0.335609840000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 6    coordinates: [  0.835609840000000,  0.664390160000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 6  - symbol: Se # 7    coordinates: [  0.164390160000000,  0.664390160000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 8    coordinates: [  0.164390160000000,  0.335609840000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 8  - symbol: Se # 9    coordinates: [  0.335609840000000,  0.835609840000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 10    coordinates: [  0.335609840000000,  0.164390160000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 6  - symbol: Se # 11    coordinates: [  0.664390160000000,  0.164390160000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 12    coordinates: [  0.664390160000000,  0.835609840000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 8  - symbol: Tl # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 14  - symbol: Tl # 15    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 14supercell:  lattice:  - [    15.876571900000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    15.876571900000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.771558479999999 ] # c  points:  - symbol: Ga # 1    coordinates: [  0.000000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 2    coordinates: [  0.500000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 3    coordinates: [  0.000000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 4    coordinates: [  0.500000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 5    coordinates: [  0.000000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 6    coordinates: [  0.500000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 7    coordinates: [  0.000000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 8    coordinates: [  0.500000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 9    coordinates: [  0.000000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 69.723000    reduced_to: 9  - symbol: Ga # 10    coordinates: [  0.500000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 69.723000    reduced_to: 9  - symbol: Ga # 11    coordinates: [  0.000000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 69.723000    reduced_to: 9  - symbol: Ga # 12    coordinates: [  0.500000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 69.723000    reduced_to: 9  - symbol: Ga # 13    coordinates: [  0.000000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 69.723000    reduced_to: 9  - symbol: Ga # 14    coordinates: [  0.500000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 69.723000    reduced_to: 9  - symbol: Ga # 15    coordinates: [  0.000000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 69.723000    reduced_to: 9  - symbol: Ga # 16    coordinates: [  0.500000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 69.723000    reduced_to: 9  - symbol: Ga # 17    coordinates: [  0.250000000000000,  0.000000000000000,  0.375000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 18    coordinates: [  0.750000000000000,  0.000000000000000,  0.375000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 19    coordinates: [  0.250000000000000,  0.500000000000000,  0.375000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 20    coordinates: [  0.750000000000000,  0.500000000000000,  0.375000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 21    coordinates: [  0.250000000000000,  0.000000000000000,  0.875000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 22    coordinates: [  0.750000000000000,  0.000000000000000,  0.875000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 23    coordinates: [  0.250000000000000,  0.500000000000000,  0.875000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 24    coordinates: [  0.750000000000000,  0.500000000000000,  0.875000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 25    coordinates: [  0.250000000000000,  0.000000000000000,  0.125000000000000 ]    mass: 69.723000    reduced_to: 9  - symbol: Ga # 26    coordinates: [  0.750000000000000,  0.000000000000000,  0.125000000000000 ]    mass: 69.723000    reduced_to: 9  - symbol: Ga # 27    coordinates: [  0.250000000000000,  0.500000000000000,  0.125000000000000 ]    mass: 69.723000    reduced_to: 9  - symbol: Ga # 28    coordinates: [  0.750000000000000,  0.500000000000000,  0.125000000000000 ]    mass: 69.723000    reduced_to: 9  - symbol: Ga # 29    coordinates: [  0.250000000000000,  0.000000000000000,  0.625000000000000 ]    mass: 69.723000    reduced_to: 9  - symbol: Ga # 30    coordinates: [  0.750000000000000,  0.000000000000000,  0.625000000000000 ]    mass: 69.723000    reduced_to: 9  - symbol: Ga # 31    coordinates: [  0.250000000000000,  0.500000000000000,  0.625000000000000 ]    mass: 69.723000    reduced_to: 9  - symbol: Ga # 32    coordinates: [  0.750000000000000,  0.500000000000000,  0.625000000000000 ]    mass: 69.723000    reduced_to: 9  - symbol: Se # 33    coordinates: [  0.417804920000000,  0.167804920000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 34    coordinates: [  0.917804920000000,  0.167804920000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 35    coordinates: [  0.417804920000000,  0.667804920000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 36    coordinates: [  0.917804920000000,  0.667804920000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 37    coordinates: [  0.417804920000000,  0.167804920000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 38    coordinates: [  0.917804920000000,  0.167804920000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 39    coordinates: [  0.417804920000000,  0.667804920000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 40    coordinates: [  0.917804920000000,  0.667804920000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 41    coordinates: [  0.417804920000000,  0.332195080000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 42    coordinates: [  0.917804920000000,  0.332195080000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 43    coordinates: [  0.417804920000000,  0.832195080000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 44    coordinates: [  0.917804920000000,  0.832195080000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 45    coordinates: [  0.417804920000000,  0.332195080000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 46    coordinates: [  0.917804920000000,  0.332195080000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 47    coordinates: [  0.417804920000000,  0.832195080000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 48    coordinates: [  0.917804920000000,  0.832195080000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 49    coordinates: [  0.082195080000000,  0.332195080000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 50    coordinates: [  0.582195080000000,  0.332195080000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 51    coordinates: [  0.082195080000000,  0.832195080000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 52    coordinates: [  0.582195080000000,  0.832195080000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 53    coordinates: [  0.082195080000000,  0.332195080000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 54    coordinates: [  0.582195080000000,  0.332195080000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 55    coordinates: [  0.082195080000000,  0.832195080000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 56    coordinates: [  0.582195080000000,  0.832195080000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 57    coordinates: [  0.082195080000000,  0.167804920000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 57  - symbol: Se # 58    coordinates: [  0.582195080000000,  0.167804920000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 57  - symbol: Se # 59    coordinates: [  0.082195080000000,  0.667804920000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 57  - symbol: Se # 60    coordinates: [  0.582195080000000,  0.667804920000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 57  - symbol: Se # 61    coordinates: [  0.082195080000000,  0.167804920000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 57  - symbol: Se # 62    coordinates: [  0.582195080000000,  0.167804920000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 57  - symbol: Se # 63    coordinates: [  0.082195080000000,  0.667804920000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 57  - symbol: Se # 64    coordinates: [  0.582195080000000,  0.667804920000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 57  - symbol: Se # 65    coordinates: [  0.167804920000000,  0.417804920000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 66    coordinates: [  0.667804920000000,  0.417804920000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 67    coordinates: [  0.167804920000000,  0.917804920000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 68    coordinates: [  0.667804920000000,  0.917804920000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 69    coordinates: [  0.167804920000000,  0.417804920000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 70    coordinates: [  0.667804920000000,  0.417804920000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 71    coordinates: [  0.167804920000000,  0.917804920000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 72    coordinates: [  0.667804920000000,  0.917804920000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 73    coordinates: [  0.167804920000000,  0.082195080000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 74    coordinates: [  0.667804920000000,  0.082195080000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 75    coordinates: [  0.167804920000000,  0.582195080000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 76    coordinates: [  0.667804920000000,  0.582195080000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 77    coordinates: [  0.167804920000000,  0.082195080000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 78    coordinates: [  0.667804920000000,  0.082195080000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 79    coordinates: [  0.167804920000000,  0.582195080000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 80    coordinates: [  0.667804920000000,  0.582195080000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 81    coordinates: [  0.332195080000000,  0.082195080000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 82    coordinates: [  0.832195080000000,  0.082195080000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 83    coordinates: [  0.332195080000000,  0.582195080000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 84    coordinates: [  0.832195080000000,  0.582195080000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 85    coordinates: [  0.332195080000000,  0.082195080000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 86    coordinates: [  0.832195080000000,  0.082195080000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 87    coordinates: [  0.332195080000000,  0.582195080000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 88    coordinates: [  0.832195080000000,  0.582195080000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 89    coordinates: [  0.332195080000000,  0.417804920000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 57  - symbol: Se # 90    coordinates: [  0.832195080000000,  0.417804920000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 57  - symbol: Se # 91    coordinates: [  0.332195080000000,  0.917804920000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 57  - symbol: Se # 92    coordinates: [  0.832195080000000,  0.917804920000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 57  - symbol: Se # 93    coordinates: [  0.332195080000000,  0.417804920000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 57  - symbol: Se # 94    coordinates: [  0.832195080000000,  0.417804920000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 57  - symbol: Se # 95    coordinates: [  0.332195080000000,  0.917804920000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 57  - symbol: Se # 96    coordinates: [  0.832195080000000,  0.917804920000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 57  - symbol: Tl # 97    coordinates: [  0.000000000000000,  0.000000000000000,  0.125000000000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 98    coordinates: [  0.500000000000000,  0.000000000000000,  0.125000000000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 99    coordinates: [  0.000000000000000,  0.500000000000000,  0.125000000000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 100    coordinates: [  0.500000000000000,  0.500000000000000,  0.125000000000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 101    coordinates: [  0.000000000000000,  0.000000000000000,  0.625000000000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 102    coordinates: [  0.500000000000000,  0.000000000000000,  0.625000000000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 103    coordinates: [  0.000000000000000,  0.500000000000000,  0.625000000000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 104    coordinates: [  0.500000000000000,  0.500000000000000,  0.625000000000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 105    coordinates: [  0.000000000000000,  0.000000000000000,  0.375000000000000 ]    mass: 204.383300    reduced_to: 105  - symbol: Tl # 106    coordinates: [  0.500000000000000,  0.000000000000000,  0.375000000000000 ]    mass: 204.383300    reduced_to: 105  - symbol: Tl # 107    coordinates: [  0.000000000000000,  0.500000000000000,  0.375000000000000 ]    mass: 204.383300    reduced_to: 105  - symbol: Tl # 108    coordinates: [  0.500000000000000,  0.500000000000000,  0.375000000000000 ]    mass: 204.383300    reduced_to: 105  - symbol: Tl # 109    coordinates: [  0.000000000000000,  0.000000000000000,  0.875000000000000 ]    mass: 204.383300    reduced_to: 105  - symbol: Tl # 110    coordinates: [  0.500000000000000,  0.000000000000000,  0.875000000000000 ]    mass: 204.383300    reduced_to: 105  - symbol: Tl # 111    coordinates: [  0.000000000000000,  0.500000000000000,  0.875000000000000 ]    mass: 204.383300    reduced_to: 105  - symbol: Tl # 112    coordinates: [  0.500000000000000,  0.500000000000000,  0.875000000000000 ]    mass: 204.383300    reduced_to: 105  - symbol: Tl # 113    coordinates: [  0.250000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 114    coordinates: [  0.750000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 115    coordinates: [  0.250000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 116    coordinates: [  0.750000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 117    coordinates: [  0.250000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 118    coordinates: [  0.750000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 119    coordinates: [  0.250000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 120    coordinates: [  0.750000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 121    coordinates: [  0.250000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 204.383300    reduced_to: 105  - symbol: Tl # 122    coordinates: [  0.750000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 204.383300    reduced_to: 105  - symbol: Tl # 123    coordinates: [  0.250000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 204.383300    reduced_to: 105  - symbol: Tl # 124    coordinates: [  0.750000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 204.383300    reduced_to: 105  - symbol: Tl # 125    coordinates: [  0.250000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 204.383300    reduced_to: 105  - symbol: Tl # 126    coordinates: [  0.750000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 204.383300    reduced_to: 105  - symbol: Tl # 127    coordinates: [  0.250000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 204.383300    reduced_to: 105  - symbol: Tl # 128    coordinates: [  0.750000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 204.383300    reduced_to: 105born_effective_charge:- # 1 (Ga)  - [  1.997665720000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  1.997665720000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  3.862906900000000 ]- # 2 (Ga)  - [  1.997665720000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  1.997665720000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  3.862906900000000 ]- # 3 (Se)  - [ -2.330816400000000, -0.132160270000000,  0.000000000000000 ]  - [ -0.132160270000000, -2.330816400000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -2.999949280000000 ]- # 4 (Se)  - [ -2.330816400000000,  0.132160270000000,  0.000000000000000 ]  - [  0.132160270000000, -2.330816400000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.999949280000000 ]- # 5 (Se)  - [ -2.330816400000000, -0.132160270000000,  0.000000000000000 ]  - [ -0.132160270000000, -2.330816400000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -2.999949280000000 ]- # 6 (Se)  - [ -2.330816400000000,  0.132160270000000,  0.000000000000000 ]  - [  0.132160270000000, -2.330816400000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.999949280000000 ]- # 7 (Tl)  - [  2.663967080000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  2.663967080000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  2.136991660000000 ]- # 8 (Tl)  - [  2.663967080000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  2.663967080000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  2.136991660000000 ]dielectric_constant:  - [ 10.728126140000001,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, 10.728126140000001,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, 11.352352010000001 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0742721000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0005525700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0002394300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001591800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000791800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001170700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0007442700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001710200000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0084226400000000, -0.0072349100000000, -0.0000191700000000 ]  - [   0.0003180800000000,  0.0003205400000000,  0.0000007300000000 ]  - [  -0.0002665100000000,  0.0003205300000000, -0.0000000200000000 ]  - [   0.0001682000000000, -0.0000208400000000, -0.0000002500000000 ]  - [  -0.0084226400000000,  0.0072349100000000,  0.0000191700000000 ]  - [   0.0003180800000000, -0.0003205400000000, -0.0000007300000000 ]  - [  -0.0002665100000000, -0.0003205300000000,  0.0000000200000000 ]  - [   0.0001682000000000,  0.0000208400000000,  0.0000002500000000 ]  - [   0.0003992300000000, -0.0003982200000000,  0.0006524200000000 ]  - [   0.0003986600000000,  0.0003991000000000, -0.0000899000000000 ]  - [   0.0003946000000000,  0.0003945400000000,  0.0000895400000000 ]  - [   0.0003938800000000, -0.0003955100000000, -0.0006447200000000 ]  - [   0.0003946000000000, -0.0003945400000000, -0.0000895400000000 ]  - 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[   0.0001185700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001182800000000,  0.0000000000000000,  0.0000000000000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - [   0.0000000000000000,  0.0000000000000000, -0.1117052900000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0003054400000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0003054400000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0001113600000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0023828100000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0004277100000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0004277100000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0000729300000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0168180800000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0000581000000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0000581000000000 ]  - 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