# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5688f9df-1c72-4fa6-8d14-e0560678000f/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 FeS2 / Pnnm (58) / materials id 1522](https://mdr.nims.go.jp/datasets/364d4824-63b0-4853-8160-a5849a96f027)

## 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: "Pnnm"  number: 58  Hall_symbol: "-P 2 2n"supercell_matrix:- [   3,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   4 ]primitive_cell:  lattice:  - [     4.363440530000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.328307970000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.340603620000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.292920730000000,  0.874382690000000,  0.500000000000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.707079270000000,  0.125617310000000,  0.500000000000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.207079270000000,  0.374382690000000,  0.000000000000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.792920730000000,  0.625617310000000,  0.000000000000000 ]    mass: 32.065000  - symbol: Fe # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 55.845000  - symbol: Fe # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 55.845000  reciprocal_lattice: # without 2pi  - [     0.229176951794047,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.187676839557756,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.299347098234899 ] # c*unit_cell:  lattice:  - [     4.363440530000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.328307970000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.340603620000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.292920730000000,  0.874382690000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.707079270000000,  0.125617310000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.207079270000000,  0.374382690000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.792920730000000,  0.625617310000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 4  - symbol: Fe # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 55.845000    reduced_to: 5  - symbol: Fe # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 55.845000    reduced_to: 6supercell:  lattice:  - [    13.090321590000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.656615940000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.362414480000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.097640243333333,  0.437191345000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.430973576666667,  0.437191345000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.764306910000000,  0.437191345000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.097640243333333,  0.937191345000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 5    coordinates: [  0.430973576666667,  0.937191345000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 6    coordinates: [  0.764306910000000,  0.937191345000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 7    coordinates: [  0.097640243333333,  0.437191345000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 8    coordinates: [  0.430973576666667,  0.437191345000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 9    coordinates: [  0.764306910000000,  0.437191345000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 10    coordinates: [  0.097640243333333,  0.937191345000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 11    coordinates: [  0.430973576666667,  0.937191345000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 12    coordinates: [  0.764306910000000,  0.937191345000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 13    coordinates: [  0.097640243333333,  0.437191345000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 14    coordinates: [  0.430973576666667,  0.437191345000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 15    coordinates: [  0.764306910000000,  0.437191345000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 16    coordinates: [  0.097640243333333,  0.937191345000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 17    coordinates: [  0.430973576666667,  0.937191345000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 18    coordinates: [  0.764306910000000,  0.937191345000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 19    coordinates: [  0.097640243333333,  0.437191345000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 20    coordinates: [  0.430973576666667,  0.437191345000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 21    coordinates: [  0.764306910000000,  0.437191345000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 22    coordinates: [  0.097640243333333,  0.937191345000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 23    coordinates: [  0.430973576666667,  0.937191345000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 24    coordinates: [  0.764306910000000,  0.937191345000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 25    coordinates: [  0.235693090000000,  0.062808655000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.569026423333333,  0.062808655000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 27    coordinates: [  0.902359756666667,  0.062808655000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 28    coordinates: [  0.235693090000000,  0.562808655000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 29    coordinates: [  0.569026423333333,  0.562808655000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 30    coordinates: [  0.902359756666667,  0.562808655000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 31    coordinates: [  0.235693090000000,  0.062808655000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 32    coordinates: [  0.569026423333333,  0.062808655000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 33    coordinates: [  0.902359756666667,  0.062808655000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 34    coordinates: [  0.235693090000000,  0.562808655000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 35    coordinates: [  0.569026423333333,  0.562808655000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 36    coordinates: [  0.902359756666667,  0.562808655000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 37    coordinates: [  0.235693090000000,  0.062808655000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 38    coordinates: [  0.569026423333333,  0.062808655000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 39    coordinates: [  0.902359756666667,  0.062808655000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 40    coordinates: [  0.235693090000000,  0.562808655000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 41    coordinates: [  0.569026423333333,  0.562808655000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 42    coordinates: [  0.902359756666667,  0.562808655000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 43    coordinates: [  0.235693090000000,  0.062808655000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 44    coordinates: [  0.569026423333333,  0.062808655000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 45    coordinates: [  0.902359756666667,  0.062808655000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 46    coordinates: [  0.235693090000000,  0.562808655000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 47    coordinates: [  0.569026423333333,  0.562808655000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 48    coordinates: [  0.902359756666667,  0.562808655000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 49    coordinates: [  0.069026423333333,  0.187191345000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 50    coordinates: [  0.402359756666667,  0.187191345000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 51    coordinates: [  0.735693090000000,  0.187191345000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 52    coordinates: [  0.069026423333333,  0.687191345000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 53    coordinates: [  0.402359756666667,  0.687191345000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 54    coordinates: [  0.735693090000000,  0.687191345000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 55    coordinates: [  0.069026423333333,  0.187191345000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 56    coordinates: [  0.402359756666667,  0.187191345000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 57    coordinates: [  0.735693090000000,  0.187191345000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 49  - 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symbol: S  # 90    coordinates: [  0.930973576666667,  0.812808655000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 91    coordinates: [  0.264306910000000,  0.312808655000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 92    coordinates: [  0.597640243333333,  0.312808655000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 93    coordinates: [  0.930973576666667,  0.312808655000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 94    coordinates: [  0.264306910000000,  0.812808655000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 95    coordinates: [  0.597640243333333,  0.812808655000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 96    coordinates: [  0.930973576666667,  0.812808655000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 73  - symbol: Fe # 97    coordinates: [  0.166666666666667,  0.250000000000000,  0.125000000000000 ]    mass: 55.845000    reduced_to: 97  - symbol: Fe # 98    coordinates: [  0.500000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 55.845000    reduced_to: 97  - symbol: Fe # 99    coordinates: [  0.833333333333333,  0.250000000000000,  0.125000000000000 ]    mass: 55.845000    reduced_to: 97  - symbol: Fe # 100    coordinates: [  0.166666666666667,  0.750000000000000,  0.125000000000000 ]    mass: 55.845000    reduced_to: 97  - symbol: Fe # 101    coordinates: [  0.500000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 55.845000    reduced_to: 97  - symbol: Fe # 102    coordinates: [  0.833333333333333,  0.750000000000000,  0.125000000000000 ]    mass: 55.845000    reduced_to: 97  - symbol: Fe # 103    coordinates: [  0.166666666666667,  0.250000000000000,  0.375000000000000 ]    mass: 55.845000    reduced_to: 97  - symbol: Fe # 104    coordinates: [  0.500000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 55.845000    reduced_to: 97  - symbol: Fe # 105    coordinates: [  0.833333333333333,  0.250000000000000,  0.375000000000000 ]    mass: 55.845000    reduced_to: 97  - symbol: Fe # 106    coordinates: [  0.166666666666667,  0.750000000000000,  0.375000000000000 ]    mass: 55.845000    reduced_to: 97  - symbol: Fe # 107    coordinates: [  0.500000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 55.845000    reduced_to: 97  - symbol: Fe # 108    coordinates: [  0.833333333333333,  0.750000000000000,  0.375000000000000 ]    mass: 55.845000    reduced_to: 97  - symbol: Fe # 109    coordinates: [  0.166666666666667,  0.250000000000000,  0.625000000000000 ]    mass: 55.845000    reduced_to: 97  - symbol: Fe # 110    coordinates: [  0.500000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 55.845000    reduced_to: 97  - symbol: Fe # 111    coordinates: [  0.833333333333333,  0.250000000000000,  0.625000000000000 ]    mass: 55.845000    reduced_to: 97  - symbol: Fe # 112    coordinates: [  0.166666666666667,  0.750000000000000,  0.625000000000000 ]    mass: 55.845000    reduced_to: 97  - symbol: Fe # 113    coordinates: [  0.500000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 55.845000    reduced_to: 97  - symbol: Fe # 114    coordinates: [  0.833333333333333,  0.750000000000000,  0.625000000000000 ]    mass: 55.845000    reduced_to: 97  - symbol: Fe # 115    coordinates: [  0.166666666666667,  0.250000000000000,  0.875000000000000 ]    mass: 55.845000    reduced_to: 97  - symbol: Fe # 116    coordinates: [  0.500000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 55.845000    reduced_to: 97  - symbol: Fe # 117    coordinates: [  0.833333333333333,  0.250000000000000,  0.875000000000000 ]    mass: 55.845000    reduced_to: 97  - symbol: Fe # 118    coordinates: [  0.166666666666667,  0.750000000000000,  0.875000000000000 ]    mass: 55.845000    reduced_to: 97  - symbol: Fe # 119    coordinates: [  0.500000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 55.845000    reduced_to: 97  - symbol: Fe # 120    coordinates: [  0.833333333333333,  0.750000000000000,  0.875000000000000 ]    mass: 55.845000    reduced_to: 97  - symbol: Fe # 121    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 55.845000    reduced_to: 121  - 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symbol: Fe # 130    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 55.845000    reduced_to: 121  - symbol: Fe # 131    coordinates: [  0.333333333333333,  0.500000000000000,  0.250000000000000 ]    mass: 55.845000    reduced_to: 121  - symbol: Fe # 132    coordinates: [  0.666666666666667,  0.500000000000000,  0.250000000000000 ]    mass: 55.845000    reduced_to: 121  - symbol: Fe # 133    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 55.845000    reduced_to: 121  - symbol: Fe # 134    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 55.845000    reduced_to: 121  - symbol: Fe # 135    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 55.845000    reduced_to: 121  - symbol: Fe # 136    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 55.845000    reduced_to: 121  - symbol: Fe # 137    coordinates: [  0.333333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 55.845000    reduced_to: 121  - symbol: Fe # 138    coordinates: [  0.666666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 55.845000    reduced_to: 121  - symbol: Fe # 139    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 55.845000    reduced_to: 121  - symbol: Fe # 140    coordinates: [  0.333333333333333,  0.000000000000000,  0.750000000000000 ]    mass: 55.845000    reduced_to: 121  - symbol: Fe # 141    coordinates: [  0.666666666666667,  0.000000000000000,  0.750000000000000 ]    mass: 55.845000    reduced_to: 121  - symbol: Fe # 142    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 55.845000    reduced_to: 121  - symbol: Fe # 143    coordinates: [  0.333333333333333,  0.500000000000000,  0.750000000000000 ]    mass: 55.845000    reduced_to: 121  - symbol: Fe # 144    coordinates: [  0.666666666666667,  0.500000000000000,  0.750000000000000 ]    mass: 55.845000    reduced_to: 121born_effective_charge:- # 1 (S)  - [  2.455045090000000,  0.260739560000000,  0.000000000000000 ]  - [  0.315446280000000,  2.778972560000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.046880360000000 ]- # 2 (S)  - [  2.455045090000000,  0.260739560000000,  0.000000000000000 ]  - [  0.315446280000000,  2.778972560000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.046880360000000 ]- # 3 (S)  - [  2.455045090000000, -0.260739560000000,  0.000000000000000 ]  - [ -0.315446280000000,  2.778972560000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.046880360000000 ]- # 4 (S)  - [  2.455045090000000, -0.260739560000000,  0.000000000000000 ]  - [ -0.315446280000000,  2.778972560000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.046880360000000 ]- # 5 (Fe)  - [ -4.910090170000000,  0.729211410000000,  0.000000000000000 ]  - [  0.707360690000000, -5.557945120000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -4.093760710000000 ]- # 6 (Fe)  - [ -4.910090170000000, -0.729211410000000,  0.000000000000000 ]  - 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