# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bc8e3800-e35a-4507-bc31-9568f6ebe1af/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 TlBi(PSe3)2 / P2_1/c (14) / materials id 567864](https://mdr.nims.go.jp/datasets/3e0e0bcc-f306-4b55-b835-dd955f66692a)

## 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: "P2_1/c"  number: 14  Hall_symbol: "-P 2ybc"supercell_matrix:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    12.458057770000000,     0.000000000000000,     0.031640790000000 ] # a  - [     0.000000000000000,     7.416216040000000,     0.000000000000000 ] # b  - [    -4.876688920000000,     0.000000000000000,    11.116075289999999 ] # c  points:  - symbol: Tl # 1    coordinates: [  0.073078770000000,  0.072973210000000,  0.844877920000000 ]    mass: 204.383300  - symbol: Tl # 2    coordinates: [  0.073078770000000,  0.427026790000000,  0.344877920000000 ]    mass: 204.383300  - symbol: Tl # 3    coordinates: [  0.926921230000000,  0.572973210000000,  0.655122080000000 ]    mass: 204.383300  - symbol: Tl # 4    coordinates: [  0.926921230000000,  0.927026790000000,  0.155122080000000 ]    mass: 204.383300  - symbol: Bi # 5    coordinates: [  0.619097750000000,  0.140336690000000,  0.346774350000000 ]    mass: 208.980400  - symbol: Bi # 6    coordinates: [  0.380902250000000,  0.640336690000000,  0.153225650000000 ]    mass: 208.980400  - symbol: Bi # 7    coordinates: [  0.619097750000000,  0.359663310000000,  0.846774350000000 ]    mass: 208.980400  - symbol: Bi # 8    coordinates: [  0.380902250000000,  0.859663310000000,  0.653225650000000 ]    mass: 208.980400  - symbol: P  # 9    coordinates: [  0.261993230000000,  0.908500960000000,  0.304947160000000 ]    mass: 30.973762  - symbol: P  # 10    coordinates: [  0.738006770000000,  0.408500960000000,  0.195052840000000 ]    mass: 30.973762  - symbol: P  # 11    coordinates: [  0.261993230000000,  0.591499040000000,  0.804947160000000 ]    mass: 30.973762  - symbol: P  # 12    coordinates: [  0.262185590000000,  0.133006240000000,  0.181068840000000 ]    mass: 30.973762  - symbol: P  # 13    coordinates: [  0.737814410000000,  0.866993760000000,  0.818931160000000 ]    mass: 30.973762  - symbol: P  # 14    coordinates: [  0.737814410000000,  0.633006240000000,  0.318931160000000 ]    mass: 30.973762  - symbol: P  # 15    coordinates: [  0.738006770000000,  0.091499040000000,  0.695052840000000 ]    mass: 30.973762  - symbol: P  # 16    coordinates: [  0.262185590000000,  0.366993760000000,  0.681068840000000 ]    mass: 30.973762  - symbol: Se # 17    coordinates: [  0.838448280000000,  0.192135880000000,  0.318555950000000 ]    mass: 78.960000  - symbol: Se # 18    coordinates: [  0.388163330000000,  0.324111650000000,  0.308956690000000 ]    mass: 78.960000  - symbol: Se # 19    coordinates: [  0.838448280000000,  0.307864120000000,  0.818555950000000 ]    mass: 78.960000  - symbol: Se # 20    coordinates: [  0.914153850000000,  0.741930660000000,  0.403441390000000 ]    mass: 78.960000  - symbol: Se # 21    coordinates: [  0.085846150000000,  0.258069340000000,  0.596558610000000 ]    mass: 78.960000  - symbol: Se # 22    coordinates: [  0.553399220000000,  0.311829420000000,  0.112026980000000 ]    mass: 78.960000  - symbol: Se # 23    coordinates: [  0.810696460000000,  0.983109120000000,  0.571181940000000 ]    mass: 78.960000  - symbol: Se # 24    coordinates: [  0.085846150000000,  0.241930660000000,  0.096558610000000 ]    mass: 78.960000  - symbol: Se # 25    coordinates: [  0.189303540000000,  0.016890880000000,  0.428818060000000 ]    mass: 78.960000  - symbol: Se # 26    coordinates: [  0.446600780000000,  0.688170580000000,  0.887973020000000 ]    mass: 78.960000  - symbol: Se # 27    coordinates: [  0.914153850000000,  0.758069340000000,  0.903441390000000 ]    mass: 78.960000  - symbol: Se # 28    coordinates: [  0.670079440000000,  0.509543350000000,  0.445565650000000 ]    mass: 78.960000  - symbol: Se # 29    coordinates: [  0.611836670000000,  0.675888350000000,  0.691043310000000 ]    mass: 78.960000  - symbol: Se # 30    coordinates: [  0.189303540000000,  0.483109120000000,  0.928818060000000 ]    mass: 78.960000  - symbol: Se # 31    coordinates: [  0.553399220000000,  0.188170580000000,  0.612026980000000 ]    mass: 78.960000  - symbol: Se # 32    coordinates: [  0.810696460000000,  0.516890880000000,  0.071181940000000 ]    mass: 78.960000  - symbol: Se # 33    coordinates: [  0.329920560000000,  0.490456650000000,  0.554434350000000 ]    mass: 78.960000  - symbol: Se # 34    coordinates: [  0.161551720000000,  0.807864120000000,  0.681444050000000 ]    mass: 78.960000  - symbol: Se # 35    coordinates: [  0.446600780000000,  0.811829420000000,  0.387973020000000 ]    mass: 78.960000  - symbol: Se # 36    coordinates: [  0.611836670000000,  0.824111650000000,  0.191043310000000 ]    mass: 78.960000  - symbol: Se # 37    coordinates: [  0.388163330000000,  0.175888350000000,  0.808956690000000 ]    mass: 78.960000  - symbol: Se # 38    coordinates: [  0.161551720000000,  0.692135880000000,  0.181444050000000 ]    mass: 78.960000  - symbol: Se # 39    coordinates: [  0.670079440000000,  0.990456650000000,  0.945565650000000 ]    mass: 78.960000  - symbol: Se # 40    coordinates: [  0.329920560000000,  0.009543350000000,  0.054434350000000 ]    mass: 78.960000  reciprocal_lattice: # without 2pi  - [     0.080179995916320,     0.000000000000000,     0.035175445243927 ] # a*  - [     0.000000000000000,     0.134839653349689,     0.000000000000000 ] # b*  - [    -0.000228224292010,     0.000000000000000,     0.089859684741653 ] # c*unit_cell:  lattice:  - [    12.458057770000000,     0.000000000000000,     0.031640790000000 ] # a  - [     0.000000000000000,     7.416216040000000,     0.000000000000000 ] # b  - [    -4.876688920000000,     0.000000000000000,    11.116075289999999 ] # c  points:  - symbol: Tl # 1    coordinates: [  0.073078770000000,  0.072973210000000,  0.844877920000000 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 2    coordinates: [  0.073078770000000,  0.427026790000000,  0.344877920000000 ]    mass: 204.383300    reduced_to: 2  - symbol: Tl # 3    coordinates: [  0.926921230000000,  0.572973210000000,  0.655122080000000 ]    mass: 204.383300    reduced_to: 3  - symbol: Tl # 4    coordinates: [  0.926921230000000,  0.927026790000000,  0.155122080000000 ]    mass: 204.383300    reduced_to: 4  - symbol: Bi # 5    coordinates: [  0.619097750000000,  0.140336690000000,  0.346774350000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 6    coordinates: [  0.380902250000000,  0.640336690000000,  0.153225650000000 ]    mass: 208.980400    reduced_to: 6  - symbol: Bi # 7    coordinates: [  0.619097750000000,  0.359663310000000,  0.846774350000000 ]    mass: 208.980400    reduced_to: 7  - symbol: Bi # 8    coordinates: [  0.380902250000000,  0.859663310000000,  0.653225650000000 ]    mass: 208.980400    reduced_to: 8  - symbol: P  # 9    coordinates: [  0.261993230000000,  0.908500960000000,  0.304947160000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 10    coordinates: [  0.738006770000000,  0.408500960000000,  0.195052840000000 ]    mass: 30.973762    reduced_to: 10  - symbol: P  # 11    coordinates: [  0.261993230000000,  0.591499040000000,  0.804947160000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 12    coordinates: [  0.262185590000000,  0.133006240000000,  0.181068840000000 ]    mass: 30.973762    reduced_to: 12  - symbol: P  # 13    coordinates: [  0.737814410000000,  0.866993760000000,  0.818931160000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 14    coordinates: [  0.737814410000000,  0.633006240000000,  0.318931160000000 ]    mass: 30.973762    reduced_to: 14  - symbol: P  # 15    coordinates: [  0.738006770000000,  0.091499040000000,  0.695052840000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 16    coordinates: [  0.262185590000000,  0.366993760000000,  0.681068840000000 ]    mass: 30.973762    reduced_to: 16  - symbol: Se # 17    coordinates: [  0.838448280000000,  0.192135880000000,  0.318555950000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 18    coordinates: [  0.388163330000000,  0.324111650000000,  0.308956690000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 19    coordinates: [  0.838448280000000,  0.307864120000000,  0.818555950000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 20    coordinates: [  0.914153850000000,  0.741930660000000,  0.403441390000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Se # 21    coordinates: [  0.085846150000000,  0.258069340000000,  0.596558610000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 22    coordinates: [  0.553399220000000,  0.311829420000000,  0.112026980000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 23    coordinates: [  0.810696460000000,  0.983109120000000,  0.571181940000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 24    coordinates: [  0.085846150000000,  0.241930660000000,  0.096558610000000 ]    mass: 78.960000    reduced_to: 24  - symbol: Se # 25    coordinates: [  0.189303540000000,  0.016890880000000,  0.428818060000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 26    coordinates: [  0.446600780000000,  0.688170580000000,  0.887973020000000 ]    mass: 78.960000    reduced_to: 26  - symbol: Se # 27    coordinates: [  0.914153850000000,  0.758069340000000,  0.903441390000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 28    coordinates: [  0.670079440000000,  0.509543350000000,  0.445565650000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 29    coordinates: [  0.611836670000000,  0.675888350000000,  0.691043310000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 30    coordinates: [  0.189303540000000,  0.483109120000000,  0.928818060000000 ]    mass: 78.960000    reduced_to: 30  - symbol: Se # 31    coordinates: [  0.553399220000000,  0.188170580000000,  0.612026980000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 32    coordinates: [  0.810696460000000,  0.516890880000000,  0.071181940000000 ]    mass: 78.960000    reduced_to: 32  - symbol: Se # 33    coordinates: [  0.329920560000000,  0.490456650000000,  0.554434350000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 34    coordinates: [  0.161551720000000,  0.807864120000000,  0.681444050000000 ]    mass: 78.960000    reduced_to: 34  - symbol: Se # 35    coordinates: [  0.446600780000000,  0.811829420000000,  0.387973020000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 36    coordinates: [  0.611836670000000,  0.824111650000000,  0.191043310000000 ]    mass: 78.960000    reduced_to: 36  - symbol: Se # 37    coordinates: [  0.388163330000000,  0.175888350000000,  0.808956690000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 38    coordinates: [  0.161551720000000,  0.692135880000000,  0.181444050000000 ]    mass: 78.960000    reduced_to: 38  - symbol: Se # 39    coordinates: [  0.670079440000000,  0.990456650000000,  0.945565650000000 ]    mass: 78.960000    reduced_to: 39  - symbol: Se # 40    coordinates: [  0.329920560000000,  0.009543350000000,  0.054434350000000 ]    mass: 78.960000    reduced_to: 40supercell:  lattice:  - [    12.458057770000000,     0.000000000000000,     0.031640790000000 ] # a  - [     0.000000000000000,    14.832432080000000,     0.000000000000000 ] # b  - [    -4.876688920000000,     0.000000000000000,    11.116075289999999 ] # c  points:  - symbol: Tl # 1    coordinates: [  0.073078770000000,  0.036486605000000,  0.844877920000000 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 2    coordinates: [  0.073078770000000,  0.536486605000000,  0.844877920000000 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 3    coordinates: [  0.073078770000000,  0.213513395000000,  0.344877920000000 ]    mass: 204.383300    reduced_to: 3  - symbol: Tl # 4    coordinates: [  0.073078770000000,  0.713513395000000,  0.344877920000000 ]    mass: 204.383300    reduced_to: 3  - symbol: Tl # 5    coordinates: [  0.926921230000000,  0.286486605000000,  0.655122080000000 ]    mass: 204.383300    reduced_to: 5  - symbol: Tl # 6    coordinates: [  0.926921230000000,  0.786486605000000,  0.655122080000000 ]    mass: 204.383300    reduced_to: 5  - symbol: Tl # 7    coordinates: [  0.926921230000000,  0.463513395000000,  0.155122080000000 ]    mass: 204.383300    reduced_to: 7  - symbol: Tl # 8    coordinates: [  0.926921230000000,  0.963513395000000,  0.155122080000000 ]    mass: 204.383300    reduced_to: 7  - symbol: Bi # 9    coordinates: [  0.619097750000000,  0.070168345000000,  0.346774350000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 10    coordinates: [  0.619097750000000,  0.570168345000000,  0.346774350000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 11    coordinates: [  0.380902250000000,  0.320168345000000,  0.153225650000000 ]    mass: 208.980400    reduced_to: 11  - symbol: Bi # 12    coordinates: [  0.380902250000000,  0.820168345000000,  0.153225650000000 ]    mass: 208.980400    reduced_to: 11  - symbol: Bi # 13    coordinates: [  0.619097750000000,  0.179831655000000,  0.846774350000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 14    coordinates: [  0.619097750000000,  0.679831655000000,  0.846774350000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 15    coordinates: [  0.380902250000000,  0.429831655000000,  0.653225650000000 ]    mass: 208.980400    reduced_to: 15  - symbol: Bi # 16    coordinates: [  0.380902250000000,  0.929831655000000,  0.653225650000000 ]    mass: 208.980400    reduced_to: 15  - symbol: P  # 17    coordinates: [  0.261993230000000,  0.454250480000000,  0.304947160000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 18    coordinates: [  0.261993230000000,  0.954250480000000,  0.304947160000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 19    coordinates: [  0.738006770000000,  0.204250480000000,  0.195052840000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 20    coordinates: [  0.738006770000000,  0.704250480000000,  0.195052840000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 21    coordinates: [  0.261993230000000,  0.295749520000000,  0.804947160000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 22    coordinates: [  0.261993230000000,  0.795749520000000,  0.804947160000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 23    coordinates: [  0.262185590000000,  0.066503120000000,  0.181068840000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 24    coordinates: [  0.262185590000000,  0.566503120000000,  0.181068840000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 25    coordinates: [  0.737814410000000,  0.433496880000000,  0.818931160000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 26    coordinates: [  0.737814410000000,  0.933496880000000,  0.818931160000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 27    coordinates: [  0.737814410000000,  0.316503120000000,  0.318931160000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 28    coordinates: [  0.737814410000000,  0.816503120000000,  0.318931160000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 29    coordinates: [  0.738006770000000,  0.045749520000000,  0.695052840000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 30    coordinates: [  0.738006770000000,  0.545749520000000,  0.695052840000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 31    coordinates: [  0.262185590000000,  0.183496880000000,  0.681068840000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 32    coordinates: [  0.262185590000000,  0.683496880000000,  0.681068840000000 ]    mass: 30.973762    reduced_to: 31  - symbol: Se # 33    coordinates: [  0.838448280000000,  0.096067940000000,  0.318555950000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 34    coordinates: [  0.838448280000000,  0.596067940000000,  0.318555950000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 35    coordinates: [  0.388163330000000,  0.162055825000000,  0.308956690000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 36    coordinates: [  0.388163330000000,  0.662055825000000,  0.308956690000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 37    coordinates: [  0.838448280000000,  0.153932060000000,  0.818555950000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 38    coordinates: [  0.838448280000000,  0.653932060000000,  0.818555950000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 39    coordinates: [  0.914153850000000,  0.370965330000000,  0.403441390000000 ]    mass: 78.960000    reduced_to: 39  - symbol: Se # 40    coordinates: [  0.914153850000000,  0.870965330000000,  0.403441390000000 ]    mass: 78.960000    reduced_to: 39  - symbol: Se # 41    coordinates: [  0.085846150000000,  0.129034670000000,  0.596558610000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 42    coordinates: [  0.085846150000000,  0.629034670000000,  0.596558610000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 43    coordinates: [  0.553399220000000,  0.155914710000000,  0.112026980000000 ]    mass: 78.960000    reduced_to: 43  - symbol: Se # 44    coordinates: [  0.553399220000000,  0.655914710000000,  0.112026980000000 ]    mass: 78.960000    reduced_to: 43  - symbol: Se # 45    coordinates: [  0.810696460000000,  0.491554560000000,  0.571181940000000 ]    mass: 78.960000    reduced_to: 45  - symbol: Se # 46    coordinates: [  0.810696460000000,  0.991554560000000,  0.571181940000000 ]    mass: 78.960000    reduced_to: 45  - symbol: Se # 47    coordinates: [  0.085846150000000,  0.120965330000000,  0.096558610000000 ]    mass: 78.960000    reduced_to: 47  - symbol: Se # 48    coordinates: [  0.085846150000000,  0.620965330000000,  0.096558610000000 ]    mass: 78.960000    reduced_to: 47  - symbol: Se # 49    coordinates: [  0.189303540000000,  0.008445440000000,  0.428818060000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 50    coordinates: [  0.189303540000000,  0.508445440000000,  0.428818060000000 ]    mass: 78.960000    reduced_to: 49  - 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