# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2a0189c0-2fbf-4de6-b0f5-61da61d7b7d2/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 K2Sn(AsS3)2 / P-3 (147) / materials id 10776](https://mdr.nims.go.jp/datasets/a5070bdf-9129-439c-9390-3a297f23fc2f)

## 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: "P-3"  number: 147  Hall_symbol: "-P 3"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     6.668921250000000,    -0.000000320000000,     0.000000000000000 ] # a  - [    -3.334460350000000,     5.775455380000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.265567310000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.100105780000000,  0.759952970000000,  0.781862980000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.340152830000000,  0.100105780000000,  0.218137020000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.899894220000000,  0.240047030000000,  0.218137020000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.759952970000000,  0.659847170000000,  0.218137020000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.240047030000000,  0.340152830000000,  0.781862980000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.659847170000000,  0.899894220000000,  0.781862980000000 ]    mass: 32.065000  - symbol: K  # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.408903920000000 ]    mass: 39.098300  - symbol: K  # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.591096080000000 ]    mass: 39.098300  - symbol: As # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.943226130000000 ]    mass: 74.921600  - symbol: As # 10    coordinates: [  0.666666670000000,  0.333333330000000,  0.056773870000000 ]    mass: 74.921600  - symbol: Sn # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 118.710000  reciprocal_lattice: # without 2pi  - [     0.149949293178929,     0.086573255218477,     0.000000000000000 ] # a*  - [     0.000000008308223,     0.173146524716713,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.137635501445791 ] # c*unit_cell:  lattice:  - [     6.668921250000000,    -0.000000320000000,     0.000000000000000 ] # a  - [    -3.334460350000000,     5.775455380000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.265567310000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.100105780000000,  0.759952970000000,  0.781862980000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.340152830000000,  0.100105780000000,  0.218137020000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.899894220000000,  0.240047030000000,  0.218137020000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.759952970000000,  0.659847170000000,  0.218137020000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.240047030000000,  0.340152830000000,  0.781862980000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.659847170000000,  0.899894220000000,  0.781862980000000 ]    mass: 32.065000    reduced_to: 6  - symbol: K  # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.408903920000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.591096080000000 ]    mass: 39.098300    reduced_to: 8  - symbol: As # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.943226130000000 ]    mass: 74.921600    reduced_to: 9  - symbol: As # 10    coordinates: [  0.666666670000000,  0.333333330000000,  0.056773870000000 ]    mass: 74.921600    reduced_to: 10  - symbol: Sn # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 11supercell:  lattice:  - [    13.337842500000001,    -0.000000640000000,     0.000000000000000 ] # a  - [    -6.668920700000000,    11.550910760000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.531134620000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.050052890000000,  0.379976485000000,  0.390931490000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.550052890000000,  0.379976485000000,  0.390931490000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.050052890000000,  0.879976485000000,  0.390931490000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.550052890000000,  0.879976485000000,  0.390931490000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 5    coordinates: [  0.050052890000000,  0.379976485000000,  0.890931490000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 6    coordinates: [  0.550052890000000,  0.379976485000000,  0.890931490000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 7    coordinates: [  0.050052890000000,  0.879976485000000,  0.890931490000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 8    coordinates: [  0.550052890000000,  0.879976485000000,  0.890931490000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 9    coordinates: [  0.170076415000000,  0.050052890000000,  0.109068510000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.670076415000000,  0.050052890000000,  0.109068510000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 11    coordinates: [  0.170076415000000,  0.550052890000000,  0.109068510000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 12    coordinates: [  0.670076415000000,  0.550052890000000,  0.109068510000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 13    coordinates: [  0.170076415000000,  0.050052890000000,  0.609068510000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 14    coordinates: [  0.670076415000000,  0.050052890000000,  0.609068510000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 15    coordinates: [  0.170076415000000,  0.550052890000000,  0.609068510000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 16    coordinates: [  0.670076415000000,  0.550052890000000,  0.609068510000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 17    coordinates: [  0.449947110000000,  0.120023515000000,  0.109068510000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.949947110000000,  0.120023515000000,  0.109068510000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 19    coordinates: [  0.449947110000000,  0.620023515000000,  0.109068510000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 20    coordinates: [  0.949947110000000,  0.620023515000000,  0.109068510000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 21    coordinates: [  0.449947110000000,  0.120023515000000,  0.609068510000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 22    coordinates: [  0.949947110000000,  0.120023515000000,  0.609068510000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 23    coordinates: [  0.449947110000000,  0.620023515000000,  0.609068510000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 24    coordinates: [  0.949947110000000,  0.620023515000000,  0.609068510000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 25    coordinates: [  0.379976485000000,  0.329923585000000,  0.109068510000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.879976485000000,  0.329923585000000,  0.109068510000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 27    coordinates: [  0.379976485000000,  0.829923585000000,  0.109068510000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 28    coordinates: [  0.879976485000000,  0.829923585000000,  0.109068510000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 29    coordinates: [  0.379976485000000,  0.329923585000000,  0.609068510000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 30    coordinates: [  0.879976485000000,  0.329923585000000,  0.609068510000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 31    coordinates: [  0.379976485000000,  0.829923585000000,  0.609068510000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 32    coordinates: [  0.879976485000000,  0.829923585000000,  0.609068510000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 33    coordinates: [  0.120023515000000,  0.170076415000000,  0.390931490000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.620023515000000,  0.170076415000000,  0.390931490000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 35    coordinates: [  0.120023515000000,  0.670076415000000,  0.390931490000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 36    coordinates: [  0.620023515000000,  0.670076415000000,  0.390931490000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 37    coordinates: [  0.120023515000000,  0.170076415000000,  0.890931490000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 38    coordinates: [  0.620023515000000,  0.170076415000000,  0.890931490000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 39    coordinates: [  0.120023515000000,  0.670076415000000,  0.890931490000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 40    coordinates: [  0.620023515000000,  0.670076415000000,  0.890931490000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 41    coordinates: [  0.329923585000000,  0.449947110000000,  0.390931490000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 42    coordinates: [  0.829923585000000,  0.449947110000000,  0.390931490000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 43    coordinates: [  0.329923585000000,  0.949947110000000,  0.390931490000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 44    coordinates: [  0.829923585000000,  0.949947110000000,  0.390931490000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 45    coordinates: [  0.329923585000000,  0.449947110000000,  0.890931490000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 46    coordinates: [  0.829923585000000,  0.449947110000000,  0.890931490000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 47    coordinates: [  0.329923585000000,  0.949947110000000,  0.890931490000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 48    coordinates: [  0.829923585000000,  0.949947110000000,  0.890931490000000 ]    mass: 32.065000    reduced_to: 41  - symbol: K  # 49    coordinates: [  0.166666665000000,  0.333333335000000,  0.204451960000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 50    coordinates: [  0.666666665000000,  0.333333335000000,  0.204451960000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 51    coordinates: [  0.166666665000000,  0.833333335000000,  0.204451960000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 52    coordinates: [  0.666666665000000,  0.833333335000000,  0.204451960000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 53    coordinates: [  0.166666665000000,  0.333333335000000,  0.704451960000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 54    coordinates: [  0.666666665000000,  0.333333335000000,  0.704451960000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 55    coordinates: [  0.166666665000000,  0.833333335000000,  0.704451960000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 56    coordinates: [  0.666666665000000,  0.833333335000000,  0.704451960000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 57    coordinates: [  0.333333335000000,  0.166666665000000,  0.295548040000000 ]    mass: 39.098300    reduced_to: 57  - symbol: K  # 58    coordinates: [  0.833333335000000,  0.166666665000000,  0.295548040000000 ]    mass: 39.098300    reduced_to: 57  - symbol: K  # 59    coordinates: [  0.333333335000000,  0.666666665000000,  0.295548040000000 ]    mass: 39.098300    reduced_to: 57  - symbol: K  # 60    coordinates: [  0.833333335000000,  0.666666665000000,  0.295548040000000 ]    mass: 39.098300    reduced_to: 57  - symbol: K  # 61    coordinates: [  0.333333335000000,  0.166666665000000,  0.795548040000000 ]    mass: 39.098300    reduced_to: 57  - symbol: K  # 62    coordinates: [  0.833333335000000,  0.166666665000000,  0.795548040000000 ]    mass: 39.098300    reduced_to: 57  - symbol: K  # 63    coordinates: [  0.333333335000000,  0.666666665000000,  0.795548040000000 ]    mass: 39.098300    reduced_to: 57  - symbol: K  # 64    coordinates: [  0.833333335000000,  0.666666665000000,  0.795548040000000 ]    mass: 39.098300    reduced_to: 57  - symbol: As # 65    coordinates: [  0.166666665000000,  0.333333335000000,  0.471613065000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 66    coordinates: [  0.666666665000000,  0.333333335000000,  0.471613065000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 67    coordinates: [  0.166666665000000,  0.833333335000000,  0.471613065000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 68    coordinates: [  0.666666665000000,  0.833333335000000,  0.471613065000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 69    coordinates: [  0.166666665000000,  0.333333335000000,  0.971613065000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 70    coordinates: [  0.666666665000000,  0.333333335000000,  0.971613065000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 71    coordinates: [  0.166666665000000,  0.833333335000000,  0.971613065000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 72    coordinates: [  0.666666665000000,  0.833333335000000,  0.971613065000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 73    coordinates: [  0.333333335000000,  0.166666665000000,  0.028386935000000 ]    mass: 74.921600    reduced_to: 73  - symbol: As # 74    coordinates: [  0.833333335000000,  0.166666665000000,  0.028386935000000 ]    mass: 74.921600    reduced_to: 73  - symbol: As # 75    coordinates: [  0.333333335000000,  0.666666665000000,  0.028386935000000 ]    mass: 74.921600    reduced_to: 73  - symbol: As # 76    coordinates: [  0.833333335000000,  0.666666665000000,  0.028386935000000 ]    mass: 74.921600    reduced_to: 73  - symbol: As # 77    coordinates: [  0.333333335000000,  0.166666665000000,  0.528386935000000 ]    mass: 74.921600    reduced_to: 73  - symbol: As # 78    coordinates: [  0.833333335000000,  0.166666665000000,  0.528386935000000 ]    mass: 74.921600    reduced_to: 73  - symbol: As # 79    coordinates: [  0.333333335000000,  0.666666665000000,  0.528386935000000 ]    mass: 74.921600    reduced_to: 73  - symbol: As # 80    coordinates: [  0.833333335000000,  0.666666665000000,  0.528386935000000 ]    mass: 74.921600    reduced_to: 73  - symbol: Sn # 81    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 81  - symbol: Sn # 82    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 81  - symbol: Sn # 83    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 81  - symbol: Sn # 84    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 81  - symbol: Sn # 85    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 81  - symbol: Sn # 86    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 81  - symbol: Sn # 87    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 81  - symbol: Sn # 88    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 81born_effective_charge:- # 1 (S)  - [ -2.687170670000000,  0.456990710000000, -0.271391550000000 ]  - [  0.509461830000000, -1.734278430000000, -0.010279830000000 ]  - [  0.046903660000000, -0.093586100000000, -1.109474980000000 ]- # 2 (S)  - [ -2.390987715588036, -0.680463138910713,  0.126793181157457 ]  - [ -0.627992018037740, -2.030461384411964,  0.240171891601514 ]  - [ -0.104499770002818,  0.006173288927706, -1.109474980000000 ]- # 3 (S)  - [ -2.687170670000000,  0.456990710000000, -0.271391550000000 ]  - [  0.509461830000000, -1.734278430000000, -0.010279830000000 ]  - [  0.046903660000000, -0.093586100000000, -1.109474980000000 ]- # 4 (S)  - [ -1.554015264382962,  0.144765747944177,  0.144598368842543 ]  - [  0.197236868958974, -2.867433835617038, -0.229892061601514 ]  - [  0.057596110002818,  0.087412811072294, -1.109474980000000 ]- # 5 (S)  - [ -1.554015264382962,  0.144765747944177,  0.144598368842543 ]  - [  0.197236868958974, -2.867433835617038, -0.229892061601514 ]  - [  0.057596110002818,  0.087412811072294, -1.109474980000000 ]- # 6 (S)  - [ -2.390987715588036, -0.680463138910713,  0.126793181157457 ]  - [ -0.627992018037740, -2.030461384411964,  0.240171891601514 ]  - [ -0.104499770002818,  0.006173288927706, -1.109474980000000 ]- # 7 (K)  - [  1.117739850000000,  0.061324230000000,  0.000000000000000 ]  - [ -0.061324230000000,  1.117739850000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.758821240000000 ]- # 8 (K)  - [  1.117739850000000,  0.061324230000000,  0.000000000000000 ]  - [ -0.061324230000000,  1.117739850000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.758821240000000 ]- # 9 (As)  - [  2.869635080000000,  0.471086110000000,  0.000000000000000 ]  - [ -0.471086110000000,  2.869635080000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.545396920000000 ]- # 10 (As)  - [  2.869635080000000,  0.471086110000000,  0.000000000000000 ]  - [ -0.471086110000000,  2.869635080000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.545396920000000 ]- # 11 (Sn)  - [  5.289597430000000, -0.907407290000000,  0.000000000000000 ]  - [  0.907407290000000,  5.289597430000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.048413530000000 ]dielectric_constant:  - [  7.507057020000000,  0.000000380000000,  0.000000000000000 ]  - [ -0.000000380000000,  7.507057020000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.945747600000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000, -0.0000000004798377,  0.0000000000000000 ]  forces:  - [  -0.0876002500000000,  0.0322437000000000, -0.0248823000000000 ]  - [   0.0065110400000000,  0.0073667900000000, -0.0012956200000000 ]  - [   0.0036590000000000,  0.0059459500000000, -0.0017924900000000 ]  - [   0.0025849400000000,  0.0076138800000000, -0.0014756400000000 ]  - [   0.0026686600000000,  0.0073760500000000, -0.0016977400000000 ]  - [   0.0029833200000000,  0.0073367100000000, -0.0016427900000000 ]  - [   0.0028379600000000,  0.0073015800000000, -0.0016620700000000 ]  - [   0.0028155700000000,  0.0073872700000000, -0.0016808800000000 ]  - [  -0.0049200400000000,  0.0060690000000000,  0.0015775900000000 ]  - [  -0.0048764700000000,  0.0061835000000000,  0.0017337100000000 ]  - [  -0.0051781300000000,  0.0060934100000000,  0.0015715900000000 ]  - [  -0.0048352900000000,  0.0061456900000000,  0.0016870900000000 ]  - [  -0.0047058900000000,  0.0056388300000000,  0.0021376000000000 ]  - [  -0.0038250500000000,  0.0076694300000000,  0.0003111400000000 ]  - [  -0.0057586000000000,  0.0067219900000000,  0.0023517500000000 ]  - [  -0.0045832700000000,  0.0061852600000000,  0.0015413600000000 ]  - [  -0.0027108300000000, -0.0073680900000000,  0.0016453100000000 ]  - [  -0.0030853600000000, -0.0073729500000000,  0.0015088000000000 ]  - [  -0.0028535200000000, -0.0072675400000000,  0.0015250800000000 ]  - [  -0.0027701500000000, -0.0073982200000000,  0.0017804200000000 ]  - [  -0.0017593600000000, -0.0077879200000000,  0.0016020400000000 ]  - [  -0.0046137700000000, -0.0075453700000000,  0.0017797500000000 ]  - 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