# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9893271e-91a3-4f6d-b971-ad4bf9bd7cc7/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 Tl3AgI5 / P-62c (190) / materials id 28043](https://mdr.nims.go.jp/datasets/aea3bb6f-7a8e-4650-9b3c-3be532315db7)

## 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: "P-62c"  number: 190  Hall_symbol: "P -6c -2c"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    10.291951510000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.145975760000000,     8.913091469999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.105616130000000 ] # c  points:  - symbol: Ag # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.881562700000000 ]    mass: 107.868200  - symbol: Ag # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.381562700000000 ]    mass: 107.868200  - symbol: Ag # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.118437300000000 ]    mass: 107.868200  - symbol: Ag # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.618437300000000 ]    mass: 107.868200  - symbol: I  # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.395612540000000 ]    mass: 126.904470  - symbol: I  # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.104387460000000 ]    mass: 126.904470  - symbol: I  # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.604387460000000 ]    mass: 126.904470  - symbol: I  # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.895612540000000 ]    mass: 126.904470  - symbol: I  # 9    coordinates: [  0.006565490000000,  0.248244940000000,  0.250000000000000 ]    mass: 126.904470  - symbol: I  # 10    coordinates: [  0.751755060000000,  0.758320520000000,  0.250000000000000 ]    mass: 126.904470  - symbol: I  # 11    coordinates: [  0.241679480000000,  0.993434510000000,  0.250000000000000 ]    mass: 126.904470  - symbol: I  # 12    coordinates: [  0.993434510000000,  0.241679480000000,  0.750000000000000 ]    mass: 126.904470  - symbol: I  # 13    coordinates: [  0.666666670000000,  0.333333330000000,  0.859022780000000 ]    mass: 126.904470  - symbol: I  # 14    coordinates: [  0.333333330000000,  0.666666670000000,  0.359022780000000 ]    mass: 126.904470  - symbol: I  # 15    coordinates: [  0.333333330000000,  0.666666670000000,  0.140977220000000 ]    mass: 126.904470  - symbol: I  # 16    coordinates: [  0.666666670000000,  0.333333330000000,  0.640977220000000 ]    mass: 126.904470  - symbol: I  # 17    coordinates: [  0.748555620000000,  0.000000000000000,  0.500000000000000 ]    mass: 126.904470  - symbol: I  # 18    coordinates: [  0.251444380000000,  0.251444380000000,  0.000000000000000 ]    mass: 126.904470  - symbol: I  # 19    coordinates: [  0.000000000000000,  0.748555620000000,  0.000000000000000 ]    mass: 126.904470  - symbol: I  # 20    coordinates: [  0.000000000000000,  0.748555620000000,  0.500000000000000 ]    mass: 126.904470  - symbol: I  # 21    coordinates: [  0.251444380000000,  0.251444380000000,  0.500000000000000 ]    mass: 126.904470  - symbol: I  # 22    coordinates: [  0.748555620000000,  0.000000000000000,  0.000000000000000 ]    mass: 126.904470  - symbol: I  # 23    coordinates: [  0.248244940000000,  0.006565490000000,  0.750000000000000 ]    mass: 126.904470  - symbol: I  # 24    coordinates: [  0.758320520000000,  0.751755060000000,  0.750000000000000 ]    mass: 126.904470  - symbol: Tl # 25    coordinates: [  0.969760180000000,  0.607684470000000,  0.250000000000000 ]    mass: 204.383300  - symbol: Tl # 26    coordinates: [  0.392315530000000,  0.362075700000000,  0.250000000000000 ]    mass: 204.383300  - symbol: Tl # 27    coordinates: [  0.637924300000000,  0.030239820000000,  0.250000000000000 ]    mass: 204.383300  - symbol: Tl # 28    coordinates: [  0.030239820000000,  0.637924300000000,  0.750000000000000 ]    mass: 204.383300  - symbol: Tl # 29    coordinates: [  0.362075700000000,  0.392315530000000,  0.750000000000000 ]    mass: 204.383300  - symbol: Tl # 30    coordinates: [  0.607684470000000,  0.969760180000000,  0.750000000000000 ]    mass: 204.383300  - symbol: Tl # 31    coordinates: [  0.371510070000000,  0.000000000000000,  0.000000000000000 ]    mass: 204.383300  - symbol: Tl # 32    coordinates: [  0.628489930000000,  0.628489930000000,  0.500000000000000 ]    mass: 204.383300  - symbol: Tl # 33    coordinates: [  0.000000000000000,  0.371510070000000,  0.500000000000000 ]    mass: 204.383300  - symbol: Tl # 34    coordinates: [  0.000000000000000,  0.371510070000000,  0.000000000000000 ]    mass: 204.383300  - symbol: Tl # 35    coordinates: [  0.628489930000000,  0.628489930000000,  0.000000000000000 ]    mass: 204.383300  - symbol: Tl # 36    coordinates: [  0.371510070000000,  0.000000000000000,  0.500000000000000 ]    mass: 204.383300  reciprocal_lattice: # without 2pi  - [     0.097163302705844,     0.056097258977846,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.112194517846679,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.076303165763486 ] # c*unit_cell:  lattice:  - [    10.291951510000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.145975760000000,     8.913091469999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.105616130000000 ] # c  points:  - symbol: Ag # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.881562700000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.381562700000000 ]    mass: 107.868200    reduced_to: 2  - symbol: Ag # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.118437300000000 ]    mass: 107.868200    reduced_to: 3  - symbol: Ag # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.618437300000000 ]    mass: 107.868200    reduced_to: 4  - symbol: I  # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.395612540000000 ]    mass: 126.904470    reduced_to: 5  - symbol: I  # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.104387460000000 ]    mass: 126.904470    reduced_to: 6  - symbol: I  # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.604387460000000 ]    mass: 126.904470    reduced_to: 7  - symbol: I  # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.895612540000000 ]    mass: 126.904470    reduced_to: 8  - symbol: I  # 9    coordinates: [  0.006565490000000,  0.248244940000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 9  - symbol: I  # 10    coordinates: [  0.751755060000000,  0.758320520000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 10  - symbol: I  # 11    coordinates: [  0.241679480000000,  0.993434510000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 11  - symbol: I  # 12    coordinates: [  0.993434510000000,  0.241679480000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 12  - symbol: I  # 13    coordinates: [  0.666666670000000,  0.333333330000000,  0.859022780000000 ]    mass: 126.904470    reduced_to: 13  - symbol: I  # 14    coordinates: [  0.333333330000000,  0.666666670000000,  0.359022780000000 ]    mass: 126.904470    reduced_to: 14  - symbol: I  # 15    coordinates: [  0.333333330000000,  0.666666670000000,  0.140977220000000 ]    mass: 126.904470    reduced_to: 15  - symbol: I  # 16    coordinates: [  0.666666670000000,  0.333333330000000,  0.640977220000000 ]    mass: 126.904470    reduced_to: 16  - symbol: I  # 17    coordinates: [  0.748555620000000,  0.000000000000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 18    coordinates: [  0.251444380000000,  0.251444380000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 18  - symbol: I  # 19    coordinates: [  0.000000000000000,  0.748555620000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 19  - symbol: I  # 20    coordinates: [  0.000000000000000,  0.748555620000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 20  - symbol: I  # 21    coordinates: [  0.251444380000000,  0.251444380000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 21  - symbol: I  # 22    coordinates: [  0.748555620000000,  0.000000000000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 22  - symbol: I  # 23    coordinates: [  0.248244940000000,  0.006565490000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 23  - symbol: I  # 24    coordinates: [  0.758320520000000,  0.751755060000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 24  - symbol: Tl # 25    coordinates: [  0.969760180000000,  0.607684470000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 25  - symbol: Tl # 26    coordinates: [  0.392315530000000,  0.362075700000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 26  - symbol: Tl # 27    coordinates: [  0.637924300000000,  0.030239820000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 27  - symbol: Tl # 28    coordinates: [  0.030239820000000,  0.637924300000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 28  - symbol: Tl # 29    coordinates: [  0.362075700000000,  0.392315530000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 29  - symbol: Tl # 30    coordinates: [  0.607684470000000,  0.969760180000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 30  - symbol: Tl # 31    coordinates: [  0.371510070000000,  0.000000000000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 31  - symbol: Tl # 32    coordinates: [  0.628489930000000,  0.628489930000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 32  - symbol: Tl # 33    coordinates: [  0.000000000000000,  0.371510070000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 33  - symbol: Tl # 34    coordinates: [  0.000000000000000,  0.371510070000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 34  - symbol: Tl # 35    coordinates: [  0.628489930000000,  0.628489930000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 35  - symbol: Tl # 36    coordinates: [  0.371510070000000,  0.000000000000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 36supercell:  lattice:  - [    20.583903020000001,     0.000000000000000,     0.000000000000000 ] # a  - [   -10.291951520000000,    17.826182939999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.105616130000000 ] # c  points:  - symbol: Ag # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.881562700000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.881562700000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.881562700000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.881562700000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.381562700000000 ]    mass: 107.868200    reduced_to: 5  - symbol: Ag # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.381562700000000 ]    mass: 107.868200    reduced_to: 5  - symbol: Ag # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.381562700000000 ]    mass: 107.868200    reduced_to: 5  - symbol: Ag # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.381562700000000 ]    mass: 107.868200    reduced_to: 5  - symbol: Ag # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.118437300000000 ]    mass: 107.868200    reduced_to: 9  - symbol: Ag # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.118437300000000 ]    mass: 107.868200    reduced_to: 9  - symbol: Ag # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.118437300000000 ]    mass: 107.868200    reduced_to: 9  - symbol: Ag # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.118437300000000 ]    mass: 107.868200    reduced_to: 9  - symbol: Ag # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.618437300000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.618437300000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.618437300000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.618437300000000 ]    mass: 107.868200    reduced_to: 13  - symbol: I  # 17    coordinates: [  0.333333335000000,  0.166666665000000,  0.395612540000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 18    coordinates: [  0.833333335000000,  0.166666665000000,  0.395612540000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 19    coordinates: [  0.333333335000000,  0.666666665000000,  0.395612540000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 20    coordinates: [  0.833333335000000,  0.666666665000000,  0.395612540000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 21    coordinates: [  0.333333335000000,  0.166666665000000,  0.104387460000000 ]    mass: 126.904470    reduced_to: 21  - symbol: I  # 22    coordinates: [  0.833333335000000,  0.166666665000000,  0.104387460000000 ]    mass: 126.904470    reduced_to: 21  - symbol: I  # 23    coordinates: [  0.333333335000000,  0.666666665000000,  0.104387460000000 ]    mass: 126.904470    reduced_to: 21  - symbol: I  # 24    coordinates: [  0.833333335000000,  0.666666665000000,  0.104387460000000 ]    mass: 126.904470    reduced_to: 21  - symbol: I  # 25    coordinates: [  0.166666665000000,  0.333333335000000,  0.604387460000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 26    coordinates: [  0.666666665000000,  0.333333335000000,  0.604387460000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 27    coordinates: [  0.166666665000000,  0.833333335000000,  0.604387460000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 28    coordinates: [  0.666666665000000,  0.833333335000000,  0.604387460000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 29    coordinates: [  0.166666665000000,  0.333333335000000,  0.895612540000000 ]    mass: 126.904470    reduced_to: 29  - symbol: I  # 30    coordinates: [  0.666666665000000,  0.333333335000000,  0.895612540000000 ]    mass: 126.904470    reduced_to: 29  - symbol: I  # 31    coordinates: [  0.166666665000000,  0.833333335000000,  0.895612540000000 ]    mass: 126.904470    reduced_to: 29  - symbol: I  # 32    coordinates: [  0.666666665000000,  0.833333335000000,  0.895612540000000 ]    mass: 126.904470    reduced_to: 29  - symbol: I  # 33    coordinates: [  0.003282745000000,  0.124122470000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 34    coordinates: [  0.503282745000000,  0.124122470000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 35    coordinates: [  0.003282745000000,  0.624122470000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 36    coordinates: [  0.503282745000000,  0.624122470000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 37    coordinates: [  0.375877530000000,  0.379160260000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 38    coordinates: [  0.875877530000000,  0.379160260000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 39    coordinates: [  0.375877530000000,  0.879160260000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 40    coordinates: [  0.875877530000000,  0.879160260000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 41    coordinates: [  0.120839740000000,  0.496717255000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 42    coordinates: [  0.620839740000000,  0.496717255000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 43    coordinates: [  0.120839740000000,  0.996717255000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 44    coordinates: [  0.620839740000000,  0.996717255000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 45    coordinates: [  0.496717255000000,  0.120839740000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 45  - symbol: I  # 46    coordinates: [  0.996717255000000,  0.120839740000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 45  - symbol: I  # 47    coordinates: [  0.496717255000000,  0.620839740000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 45  - symbol: I  # 48    coordinates: [  0.996717255000000,  0.620839740000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 45  - symbol: I  # 49    coordinates: [  0.333333335000000,  0.166666665000000,  0.859022780000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 50    coordinates: [  0.833333335000000,  0.166666665000000,  0.859022780000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 51    coordinates: [  0.333333335000000,  0.666666665000000,  0.859022780000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 52    coordinates: [  0.833333335000000,  0.666666665000000,  0.859022780000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 53    coordinates: [  0.166666665000000,  0.333333335000000,  0.359022780000000 ]    mass: 126.904470    reduced_to: 53  - symbol: I  # 54    coordinates: [  0.666666665000000,  0.333333335000000,  0.359022780000000 ]    mass: 126.904470    reduced_to: 53  - symbol: I  # 55    coordinates: [  0.166666665000000,  0.833333335000000,  0.359022780000000 ]    mass: 126.904470    reduced_to: 53  - symbol: I  # 56    coordinates: [  0.666666665000000,  0.833333335000000,  0.359022780000000 ]    mass: 126.904470    reduced_to: 53  - symbol: I  # 57    coordinates: [  0.166666665000000,  0.333333335000000,  0.140977220000000 ]    mass: 126.904470    reduced_to: 57  - 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