# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2a6196b8-73b4-4bb1-8b68-bc6b3a3ba011/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 Ag4P2S7 / C2/c (15) / materials id 27482](https://mdr.nims.go.jp/datasets/31e927f4-8c17-4266-a69d-665971636a7f)

## 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: "C2/c"  number: 15  Hall_symbol: "-C 2yc"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.349964485000000,    -3.205992465000000,    -0.052212310000000 ] # a  - [     5.349964485000000,     3.205992465000000,    -0.052212310000000 ] # b  - [    -4.634471720000000,     0.000000000000000,    15.347860369999999 ] # c  points:  - symbol: P  # 1    coordinates: [  0.927000460000000,  0.296589780000000,  0.857880990000000 ]    mass: 30.973762  - symbol: P  # 2    coordinates: [  0.296589780000000,  0.927000460000000,  0.357880990000000 ]    mass: 30.973762  - symbol: P  # 3    coordinates: [  0.072999540000000,  0.703410220000000,  0.142119010000000 ]    mass: 30.973762  - symbol: P  # 4    coordinates: [  0.703410220000000,  0.072999540000000,  0.642119010000000 ]    mass: 30.973762  - symbol: S  # 5    coordinates: [  0.628693800000000,  0.379460280000000,  0.597084110000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.620539720000000,  0.371306200000000,  0.902915890000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.594092660000000,  0.928730520000000,  0.323510040000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.071269480000000,  0.405907340000000,  0.176489960000000 ]    mass: 32.065000  - symbol: S  # 9    coordinates: [  0.002675020000000,  0.997324980000000,  0.250000000000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.379460280000000,  0.628693800000000,  0.097084110000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.371306200000000,  0.620539720000000,  0.402915890000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.997324980000000,  0.002675020000000,  0.750000000000000 ]    mass: 32.065000  - symbol: S  # 13    coordinates: [  0.883520090000000,  0.758591350000000,  0.560945250000000 ]    mass: 32.065000  - symbol: S  # 14    coordinates: [  0.241408650000000,  0.116479910000000,  0.939054750000000 ]    mass: 32.065000  - symbol: S  # 15    coordinates: [  0.116479910000000,  0.241408650000000,  0.439054750000000 ]    mass: 32.065000  - symbol: S  # 16    coordinates: [  0.758591350000000,  0.883520090000000,  0.060945250000000 ]    mass: 32.065000  - symbol: S  # 17    coordinates: [  0.928730520000000,  0.594092660000000,  0.823510040000000 ]    mass: 32.065000  - symbol: S  # 18    coordinates: [  0.405907340000000,  0.071269480000000,  0.676489960000000 ]    mass: 32.065000  - symbol: Ag # 19    coordinates: [  0.756023460000000,  0.176455480000000,  0.447246380000000 ]    mass: 107.868200  - symbol: Ag # 20    coordinates: [  0.823544520000000,  0.243976540000000,  0.052753620000000 ]    mass: 107.868200  - symbol: Ag # 21    coordinates: [  0.243976540000000,  0.823544520000000,  0.552753620000000 ]    mass: 107.868200  - symbol: Ag # 22    coordinates: [  0.176455480000000,  0.756023460000000,  0.947246380000000 ]    mass: 107.868200  - symbol: Ag # 23    coordinates: [  0.461175640000000,  0.019418420000000,  0.163345240000000 ]    mass: 107.868200  - symbol: Ag # 24    coordinates: [  0.980581580000000,  0.538824360000000,  0.336654760000000 ]    mass: 107.868200  - symbol: Ag # 25    coordinates: [  0.538824360000000,  0.980581580000000,  0.836654760000000 ]    mass: 107.868200  - symbol: Ag # 26    coordinates: [  0.019418420000000,  0.461175640000000,  0.663345240000000 ]    mass: 107.868200  reciprocal_lattice: # without 2pi  - [     0.093734797135408,    -0.155957946083320,     0.028304353573161 ] # a*  - [     0.093734797135408,     0.155957946083320,     0.028304353573161 ] # b*  - [     0.000637757989431,     0.000000000000000,     0.065348240548674 ] # c*unit_cell:  lattice:  - [    10.699928970000000,     0.000000000000000,    -0.104424620000000 ] # a  - [     0.000000000000000,     6.411984930000000,     0.000000000000000 ] # b  - [    -4.634471720000000,     0.000000000000000,    15.347860369999999 ] # c  points:  - symbol: P  # 1    coordinates: [  0.111795120000000,  0.184794660000000,  0.857880990000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.611795120000000,  0.315205340000000,  0.357880990000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 3    coordinates: [  0.388204880000000,  0.315205340000000,  0.142119010000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 4    coordinates: [  0.888204880000000,  0.184794660000000,  0.642119010000000 ]    mass: 30.973762    reduced_to: 4  - symbol: P  # 5    coordinates: [  0.611795120000000,  0.684794660000000,  0.857880990000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 6    coordinates: [  0.111795120000000,  0.815205340000000,  0.357880990000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 7    coordinates: [  0.888204880000000,  0.815205340000000,  0.142119010000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 8    coordinates: [  0.388204880000000,  0.684794660000000,  0.642119010000000 ]    mass: 30.973762    reduced_to: 4  - symbol: S  # 9    coordinates: [  0.004077040000000,  0.375383240000000,  0.597084110000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.495922960000000,  0.875383240000000,  0.902915890000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.261411590000000,  0.667318930000000,  0.323510040000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.238588410000000,  0.167318930000000,  0.176489960000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 13    coordinates: [  0.500000000000000,  0.497324980000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.004077040000000,  0.624616760000000,  0.097084110000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 15    coordinates: [  0.495922960000000,  0.124616760000000,  0.402915890000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.000000000000000,  0.002675020000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 17    coordinates: [  0.321055720000000,  0.437535630000000,  0.560945250000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.178944280000000,  0.937535630000000,  0.939054750000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 19    coordinates: [  0.178944280000000,  0.062464370000000,  0.439054750000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.321055720000000,  0.562464370000000,  0.060945250000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 21    coordinates: [  0.261411590000000,  0.332681070000000,  0.823510040000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.238588410000000,  0.832681070000000,  0.676489960000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 23    coordinates: [  0.504077040000000,  0.875383240000000,  0.597084110000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 24    coordinates: [  0.995922960000000,  0.375383240000000,  0.902915890000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 25    coordinates: [  0.761411590000000,  0.167318930000000,  0.323510040000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 26    coordinates: [  0.738588410000000,  0.667318930000000,  0.176489960000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 27    coordinates: [  0.000000000000000,  0.997324980000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 28    coordinates: [  0.504077040000000,  0.124616760000000,  0.097084110000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 29    coordinates: [  0.995922960000000,  0.624616760000000,  0.402915890000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 30    coordinates: [  0.500000000000000,  0.502675020000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 31    coordinates: [  0.821055720000000,  0.937535630000000,  0.560945250000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 32    coordinates: [  0.678944280000000,  0.437535630000000,  0.939054750000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 33    coordinates: [  0.678944280000000,  0.562464370000000,  0.439054750000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 34    coordinates: [  0.821055720000000,  0.062464370000000,  0.060945250000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 35    coordinates: [  0.761411590000000,  0.832681070000000,  0.823510040000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 36    coordinates: [  0.738588410000000,  0.332681070000000,  0.676489960000000 ]    mass: 32.065000    reduced_to: 22  - symbol: Ag # 37    coordinates: [  0.966239470000000,  0.210216010000000,  0.447246380000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 38    coordinates: [  0.033760530000000,  0.210216010000000,  0.052753620000000 ]    mass: 107.868200    reduced_to: 38  - symbol: Ag # 39    coordinates: [  0.533760530000000,  0.289783990000000,  0.552753620000000 ]    mass: 107.868200    reduced_to: 39  - symbol: Ag # 40    coordinates: [  0.466239470000000,  0.289783990000000,  0.947246380000000 ]    mass: 107.868200    reduced_to: 40  - symbol: Ag # 41    coordinates: [  0.740297030000000,  0.279121390000000,  0.163345240000000 ]    mass: 107.868200    reduced_to: 41  - symbol: Ag # 42    coordinates: [  0.259702970000000,  0.279121390000000,  0.336654760000000 ]    mass: 107.868200    reduced_to: 42  - symbol: Ag # 43    coordinates: [  0.759702970000000,  0.220878610000000,  0.836654760000000 ]    mass: 107.868200    reduced_to: 43  - symbol: Ag # 44    coordinates: [  0.240297030000000,  0.220878610000000,  0.663345240000000 ]    mass: 107.868200    reduced_to: 44  - symbol: Ag # 45    coordinates: [  0.466239470000000,  0.710216010000000,  0.447246380000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 46    coordinates: [  0.533760530000000,  0.710216010000000,  0.052753620000000 ]    mass: 107.868200    reduced_to: 38  - symbol: Ag # 47    coordinates: [  0.033760530000000,  0.789783990000000,  0.552753620000000 ]    mass: 107.868200    reduced_to: 39  - symbol: Ag # 48    coordinates: [  0.966239470000000,  0.789783990000000,  0.947246380000000 ]    mass: 107.868200    reduced_to: 40  - symbol: Ag # 49    coordinates: [  0.240297030000000,  0.779121390000000,  0.163345240000000 ]    mass: 107.868200    reduced_to: 41  - symbol: Ag # 50    coordinates: [  0.759702970000000,  0.779121390000000,  0.336654760000000 ]    mass: 107.868200    reduced_to: 42  - symbol: Ag # 51    coordinates: [  0.259702970000000,  0.720878610000000,  0.836654760000000 ]    mass: 107.868200    reduced_to: 43  - symbol: Ag # 52    coordinates: [  0.740297030000000,  0.720878610000000,  0.663345240000000 ]    mass: 107.868200    reduced_to: 44supercell:  lattice:  - [    10.699928970000000,     0.000000000000000,    -0.104424620000000 ] # a  - [     0.000000000000000,    12.823969860000000,     0.000000000000000 ] # b  - [    -4.634471720000000,     0.000000000000000,    15.347860369999999 ] # c  points:  - symbol: P  # 1    coordinates: [  0.111795120000000,  0.092397330000000,  0.857880990000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.111795120000000,  0.592397330000000,  0.857880990000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 3    coordinates: [  0.611795120000000,  0.157602670000000,  0.357880990000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 4    coordinates: [  0.611795120000000,  0.657602670000000,  0.357880990000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 5    coordinates: [  0.388204880000000,  0.157602670000000,  0.142119010000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.388204880000000,  0.657602670000000,  0.142119010000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 7    coordinates: [  0.888204880000000,  0.092397330000000,  0.642119010000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 8    coordinates: [  0.888204880000000,  0.592397330000000,  0.642119010000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 9    coordinates: [  0.611795120000000,  0.342397330000000,  0.857880990000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 10    coordinates: [  0.611795120000000,  0.842397330000000,  0.857880990000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 11    coordinates: [  0.111795120000000,  0.407602670000000,  0.357880990000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 12    coordinates: [  0.111795120000000,  0.907602670000000,  0.357880990000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 13    coordinates: [  0.888204880000000,  0.407602670000000,  0.142119010000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 14    coordinates: [  0.888204880000000,  0.907602670000000,  0.142119010000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 15    coordinates: [  0.388204880000000,  0.342397330000000,  0.642119010000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 16    coordinates: [  0.388204880000000,  0.842397330000000,  0.642119010000000 ]    mass: 30.973762    reduced_to: 7  - symbol: S  # 17    coordinates: [  0.004077040000000,  0.187691620000000,  0.597084110000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.004077040000000,  0.687691620000000,  0.597084110000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 19    coordinates: [  0.495922960000000,  0.437691620000000,  0.902915890000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.495922960000000,  0.937691620000000,  0.902915890000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 21    coordinates: [  0.261411590000000,  0.333659465000000,  0.323510040000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.261411590000000,  0.833659465000000,  0.323510040000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 23    coordinates: [  0.238588410000000,  0.083659465000000,  0.176489960000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 24    coordinates: [  0.238588410000000,  0.583659465000000,  0.176489960000000 ]    mass: 32.065000    reduced_to: 23  - 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