# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6fb8e769-24b6-4d5e-937a-bb55e41d28c9/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 In2S3 / Cc (9) / materials id 673633](https://mdr.nims.go.jp/datasets/bf1e6c5b-85da-492c-a727-187075e2ce20)

## 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: "Cc"  number: 9  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:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     3.399602915000000,    -5.862138025000000,    -0.021493845000000 ] # a  - [     3.399602915000000,     5.862138025000000,    -0.021493845000000 ] # b  - [    -2.214066110000000,     0.000000000000000,     6.398011680000000 ] # c  points:  - symbol: In # 1    coordinates: [  0.814049770000000,  0.981462630000000,  0.997808110000000 ]    mass: 114.818000  - symbol: In # 2    coordinates: [  0.981462630000000,  0.814049770000000,  0.497808110000000 ]    mass: 114.818000  - symbol: In # 3    coordinates: [  0.667668740000000,  0.183680220000000,  0.501672450000000 ]    mass: 114.818000  - symbol: In # 4    coordinates: [  0.183680220000000,  0.667668740000000,  0.001672450000000 ]    mass: 114.818000  - symbol: S  # 5    coordinates: [  0.448611580000000,  0.602116360000000,  0.849013840000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.151229200000000,  0.988400800000000,  0.887907830000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.988400800000000,  0.151229200000000,  0.387907830000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.774955710000000,  0.301688750000000,  0.892275580000000 ]    mass: 32.065000  - symbol: S  # 9    coordinates: [  0.602116360000000,  0.448611580000000,  0.349013840000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.301688750000000,  0.774955710000000,  0.392275580000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [     0.147398496638716,    -0.085293112831474,     0.051008036933238 ] # a*  - [     0.147398496638716,     0.085293112831474,     0.051008036933238 ] # b*  - [     0.000990357816910,     0.000000000000000,     0.156641276666002 ] # c*unit_cell:  lattice:  - [     6.799205830000000,     0.000000000000000,    -0.042987690000000 ] # a  - [     0.000000000000000,    11.724276050000000,     0.000000000000000 ] # b  - [    -2.214066110000000,     0.000000000000000,     6.398011680000000 ] # c  points:  - symbol: In # 1    coordinates: [  0.897756200000000,  0.083706430000000,  0.997808110000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 2    coordinates: [  0.397756200000000,  0.416293570000000,  0.497808110000000 ]    mass: 114.818000    reduced_to: 2  - symbol: In # 3    coordinates: [  0.925674480000000,  0.258005740000000,  0.501672450000000 ]    mass: 114.818000    reduced_to: 3  - symbol: In # 4    coordinates: [  0.425674480000000,  0.241994260000000,  0.001672450000000 ]    mass: 114.818000    reduced_to: 4  - symbol: In # 5    coordinates: [  0.397756200000000,  0.583706430000000,  0.997808110000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 6    coordinates: [  0.897756200000000,  0.916293570000000,  0.497808110000000 ]    mass: 114.818000    reduced_to: 2  - symbol: In # 7    coordinates: [  0.425674480000000,  0.758005740000000,  0.501672450000000 ]    mass: 114.818000    reduced_to: 3  - symbol: In # 8    coordinates: [  0.925674480000000,  0.741994260000000,  0.001672450000000 ]    mass: 114.818000    reduced_to: 4  - symbol: S  # 9    coordinates: [  0.025363970000000,  0.576752390000000,  0.849013840000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.569815000000000,  0.418585800000000,  0.887907830000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.569815000000000,  0.581414200000000,  0.387907830000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.038322230000000,  0.263366520000000,  0.892275580000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 13    coordinates: [  0.025363970000000,  0.423247610000000,  0.349013840000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.538322230000000,  0.236633480000000,  0.392275580000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 15    coordinates: [  0.525363970000000,  0.076752390000000,  0.849013840000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 16    coordinates: [  0.069815000000000,  0.918585800000000,  0.887907830000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 17    coordinates: [  0.069815000000000,  0.081414200000000,  0.387907830000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 18    coordinates: [  0.538322230000000,  0.763366520000000,  0.892275580000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 19    coordinates: [  0.525363970000000,  0.923247610000000,  0.349013840000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 20    coordinates: [  0.038322230000000,  0.736633480000000,  0.392275580000000 ]    mass: 32.065000    reduced_to: 14supercell:  lattice:  - [    13.598411660000000,     0.000000000000000,    -0.085975380000000 ] # a  - [     0.000000000000000,    11.724276050000000,     0.000000000000000 ] # b  - [    -4.428132220000000,     0.000000000000000,    12.796023360000000 ] # c  points:  - symbol: In # 1    coordinates: [  0.448878100000000,  0.083706430000000,  0.498904055000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 2    coordinates: [  0.948878100000000,  0.083706430000000,  0.498904055000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 3    coordinates: [  0.448878100000000,  0.083706430000000,  0.998904055000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 4    coordinates: [  0.948878100000000,  0.083706430000000,  0.998904055000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 5    coordinates: [  0.198878100000000,  0.416293570000000,  0.248904055000000 ]    mass: 114.818000    reduced_to: 5  - symbol: In # 6    coordinates: [  0.698878100000000,  0.416293570000000,  0.248904055000000 ]    mass: 114.818000    reduced_to: 5  - symbol: In # 7    coordinates: [  0.198878100000000,  0.416293570000000,  0.748904055000000 ]    mass: 114.818000    reduced_to: 5  - symbol: In # 8    coordinates: [  0.698878100000000,  0.416293570000000,  0.748904055000000 ]    mass: 114.818000    reduced_to: 5  - symbol: In # 9    coordinates: [  0.462837240000000,  0.258005740000000,  0.250836225000000 ]    mass: 114.818000    reduced_to: 9  - symbol: In # 10    coordinates: [  0.962837240000000,  0.258005740000000,  0.250836225000000 ]    mass: 114.818000    reduced_to: 9  - symbol: In # 11    coordinates: [  0.462837240000000,  0.258005740000000,  0.750836225000000 ]    mass: 114.818000    reduced_to: 9  - symbol: In # 12    coordinates: [  0.962837240000000,  0.258005740000000,  0.750836225000000 ]    mass: 114.818000    reduced_to: 9  - symbol: In # 13    coordinates: [  0.212837240000000,  0.241994260000000,  0.000836225000000 ]    mass: 114.818000    reduced_to: 13  - symbol: In # 14    coordinates: [  0.712837240000000,  0.241994260000000,  0.000836225000000 ]    mass: 114.818000    reduced_to: 13  - symbol: In # 15    coordinates: [  0.212837240000000,  0.241994260000000,  0.500836225000000 ]    mass: 114.818000    reduced_to: 13  - symbol: In # 16    coordinates: [  0.712837240000000,  0.241994260000000,  0.500836225000000 ]    mass: 114.818000    reduced_to: 13  - symbol: In # 17    coordinates: [  0.198878100000000,  0.583706430000000,  0.498904055000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 18    coordinates: [  0.698878100000000,  0.583706430000000,  0.498904055000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 19    coordinates: [  0.198878100000000,  0.583706430000000,  0.998904055000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 20    coordinates: [  0.698878100000000,  0.583706430000000,  0.998904055000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 21    coordinates: [  0.448878100000000,  0.916293570000000,  0.248904055000000 ]    mass: 114.818000    reduced_to: 5  - symbol: In # 22    coordinates: [  0.948878100000000,  0.916293570000000,  0.248904055000000 ]    mass: 114.818000    reduced_to: 5  - symbol: In # 23    coordinates: [  0.448878100000000,  0.916293570000000,  0.748904055000000 ]    mass: 114.818000    reduced_to: 5  - symbol: In # 24    coordinates: [  0.948878100000000,  0.916293570000000,  0.748904055000000 ]    mass: 114.818000    reduced_to: 5  - symbol: In # 25    coordinates: [  0.212837240000000,  0.758005740000000,  0.250836225000000 ]    mass: 114.818000    reduced_to: 9  - symbol: In # 26    coordinates: [  0.712837240000000,  0.758005740000000,  0.250836225000000 ]    mass: 114.818000    reduced_to: 9  - symbol: In # 27    coordinates: [  0.212837240000000,  0.758005740000000,  0.750836225000000 ]    mass: 114.818000    reduced_to: 9  - symbol: In # 28    coordinates: [  0.712837240000000,  0.758005740000000,  0.750836225000000 ]    mass: 114.818000    reduced_to: 9  - symbol: In # 29    coordinates: [  0.462837240000000,  0.741994260000000,  0.000836225000000 ]    mass: 114.818000    reduced_to: 13  - symbol: In # 30    coordinates: [  0.962837240000000,  0.741994260000000,  0.000836225000000 ]    mass: 114.818000    reduced_to: 13  - symbol: In # 31    coordinates: [  0.462837240000000,  0.741994260000000,  0.500836225000000 ]    mass: 114.818000    reduced_to: 13  - symbol: In # 32    coordinates: [  0.962837240000000,  0.741994260000000,  0.500836225000000 ]    mass: 114.818000    reduced_to: 13  - symbol: S  # 33    coordinates: [  0.012681985000000,  0.576752390000000,  0.424506920000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.512681985000000,  0.576752390000000,  0.424506920000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 35    coordinates: [  0.012681985000000,  0.576752390000000,  0.924506920000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 36    coordinates: [  0.512681985000000,  0.576752390000000,  0.924506920000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 37    coordinates: [  0.284907500000000,  0.418585800000000,  0.443953915000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.784907500000000,  0.418585800000000,  0.443953915000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 39    coordinates: [  0.284907500000000,  0.418585800000000,  0.943953915000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 40    coordinates: [  0.784907500000000,  0.418585800000000,  0.943953915000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 41    coordinates: [  0.284907500000000,  0.581414200000000,  0.193953915000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 42    coordinates: [  0.784907500000000,  0.581414200000000,  0.193953915000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 43    coordinates: [  0.284907500000000,  0.581414200000000,  0.693953915000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 44    coordinates: [  0.784907500000000,  0.581414200000000,  0.693953915000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 45    coordinates: [  0.019161115000000,  0.263366520000000,  0.446137790000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 46    coordinates: [  0.519161115000000,  0.263366520000000,  0.446137790000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 47    coordinates: [  0.019161115000000,  0.263366520000000,  0.946137790000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 48    coordinates: [  0.519161115000000,  0.263366520000000,  0.946137790000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 49    coordinates: [  0.012681985000000,  0.423247610000000,  0.174506920000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 50    coordinates: [  0.512681985000000,  0.423247610000000,  0.174506920000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 51    coordinates: [  0.012681985000000,  0.423247610000000,  0.674506920000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 52    coordinates: [  0.512681985000000,  0.423247610000000,  0.674506920000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 53    coordinates: [  0.269161115000000,  0.236633480000000,  0.196137790000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 54    coordinates: [  0.769161115000000,  0.236633480000000,  0.196137790000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 55    coordinates: [  0.269161115000000,  0.236633480000000,  0.696137790000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 56    coordinates: [  0.769161115000000,  0.236633480000000,  0.696137790000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 57    coordinates: [  0.262681985000000,  0.076752390000000,  0.424506920000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 58    coordinates: [  0.762681985000000,  0.076752390000000,  0.424506920000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 59    coordinates: [  0.262681985000000,  0.076752390000000,  0.924506920000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 60    coordinates: [  0.762681985000000,  0.076752390000000,  0.924506920000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 61    coordinates: [  0.034907500000000,  0.918585800000000,  0.443953915000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 62    coordinates: [  0.534907500000000,  0.918585800000000,  0.443953915000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 63    coordinates: [  0.034907500000000,  0.918585800000000,  0.943953915000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 64    coordinates: [  0.534907500000000,  0.918585800000000,  0.943953915000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 65    coordinates: [  0.034907500000000,  0.081414200000000,  0.193953915000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 66    coordinates: [  0.534907500000000,  0.081414200000000,  0.193953915000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 67    coordinates: [  0.034907500000000,  0.081414200000000,  0.693953915000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 68    coordinates: [  0.534907500000000,  0.081414200000000,  0.693953915000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 69    coordinates: [  0.269161115000000,  0.763366520000000,  0.446137790000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 70    coordinates: [  0.769161115000000,  0.763366520000000,  0.446137790000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 71    coordinates: [  0.269161115000000,  0.763366520000000,  0.946137790000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 72    coordinates: [  0.769161115000000,  0.763366520000000,  0.946137790000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 73    coordinates: [  0.262681985000000,  0.923247610000000,  0.174506920000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 74    coordinates: [  0.762681985000000,  0.923247610000000,  0.174506920000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 75    coordinates: [  0.262681985000000,  0.923247610000000,  0.674506920000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 76    coordinates: [  0.762681985000000,  0.923247610000000,  0.674506920000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 77    coordinates: [  0.019161115000000,  0.736633480000000,  0.196137790000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 78    coordinates: [  0.519161115000000,  0.736633480000000,  0.196137790000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 79    coordinates: [  0.019161115000000,  0.736633480000000,  0.696137790000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 80    coordinates: [  0.519161115000000,  0.736633480000000,  0.696137790000000 ]    mass: 32.065000    reduced_to: 53born_effective_charge:- # 1 (In)  - [  2.868103670000000,  0.527801850000000, -0.193133830000000 ]  - [ -0.654202060000000,  2.743429850000000, -0.019539240000000 ]  - [ -0.335100910000000, -0.033467720000000,  2.860734910000000 ]- # 2 (In)  - [  2.868103670000000, -0.527801850000000, -0.193133830000000 ]  - [  0.654202060000000,  2.743429850000000,  0.019539240000000 ]  - [ -0.335100910000000,  0.033467720000000,  2.860734910000000 ]- # 3 (In)  - [  2.773000170000000,  0.584079630000000,  0.062855880000000 ]  - [ -0.523576930000000,  2.749480650000000, -0.359843950000000 ]  - [  0.187290320000000,  0.410674230000000,  2.871125620000000 ]- # 4 (In)  - [  2.773000170000000, -0.584079630000000,  0.062855880000000 ]  - [  0.523576930000000,  2.749480650000000,  0.359843950000000 ]  - [  0.187290320000000, -0.410674230000000,  2.871125620000000 ]- # 5 (S)  - [ -2.180034400000000,  0.429620390000000, -0.061552310000000 ]  - [  0.474677480000000, -1.650867640000000, -0.050967230000000 ]  - [ -0.087601730000000,  0.102425090000000, -1.249980200000000 ]- # 6 (S)  - [ -1.168518550000000,  0.198361360000000,  0.407221260000000 ]  - [  0.060156210000000, -2.466130560000000, -0.098642010000000 ]  - [  0.481792660000000,  0.086877460000000, -2.353428320000000 ]- # 7 (S)  - [ -1.168518550000000, -0.198361360000000,  0.407221260000000 ]  - [ -0.060156210000000, -2.466130560000000,  0.098642010000000 ]  - [  0.481792660000000, -0.086877460000000, -2.353428320000000 ]- # 8 (S)  - [ -2.292550900000000, -0.625426140000000, -0.215391000000000 ]  - [ -0.520521330000000, -1.375912290000000,  0.467739760000000 ]  - [ -0.246380340000000,  0.517779460000000, -2.128452000000000 ]- # 9 (S)  - [ -2.180034400000000, -0.429620390000000, -0.061552310000000 ]  - [ -0.474677480000000, -1.650867640000000,  0.050967230000000 ]  - [ -0.087601730000000, -0.102425090000000, -1.249980200000000 ]- # 10 (S)  - [ -2.292550900000000,  0.625426140000000, -0.215391000000000 ]  - [  0.520521330000000, -1.375912290000000, -0.467739760000000 ]  - [ -0.246380340000000, -0.517779460000000, -2.128452000000000 ]dielectric_constant:  - [  6.851811310000000,  0.000000000000000, -0.236064090000000 ]  - [  0.000000000000000,  7.043822150000000,  0.000000000000000 ]  - [ -0.236054310000000,  0.000000000000000,  7.799287660000000 ]displacements:- atom:    1  displacement:    [   0.0099998001386467,  0.0000000000000000, -0.0000632233115411 ]  forces:  - [  -0.1145862900000000,  0.0039714200000000, -0.0185813300000000 ]  - [   0.0051298500000000,  0.0015726000000000,  0.0008109600000000 ]  - [   0.0015112500000000,  0.0006598700000000, -0.0007785600000000 ]  - [   0.0021315200000000,  0.0005839500000000,  0.0019039100000000 ]  - [   0.0019899300000000, -0.0008926900000000,  0.0024375500000000 ]  - [   0.0035925100000000, -0.0007703900000000,  0.0005568000000000 ]  - [   0.0035911800000000, -0.0020228300000000,  0.0004881400000000 ]  - [   0.0019800500000000, -0.0001710600000000,  0.0012403400000000 ]  - [  -0.0017391600000000, -0.0004427000000000, -0.0065405900000000 ]  - [   0.0009748400000000, -0.0009386600000000,  0.0016760300000000 ]  - [  -0.0023272300000000, -0.0008230400000000, -0.0023589500000000 ]  - [   0.0011132400000000, -0.0002326900000000,  0.0003212900000000 ]  - [   0.0001918000000000,  0.0009440100000000,  0.0002619500000000 ]  - [   0.0001110100000000,  0.0000766100000000,  0.0001419800000000 ]  - [   0.0089587700000000, -0.0112630500000000, -0.0043826600000000 ]  - [   0.0065401100000000,  0.0030259700000000,  0.0011151400000000 ]  - [   0.0037252500000000, -0.0007035100000000,  0.0002476700000000 ]  - [   0.0037358700000000,  0.0008459200000000,  0.0013241400000000 ]  - [   0.0027036900000000,  0.0002758300000000,  0.0008022600000000 ]  - [   0.0027020900000000,  0.0004974300000000,  0.0006599000000000 ]  - [   0.0006901300000000, -0.0002583800000000, -0.0051414500000000 ]  - 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