# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/514197b3-f605-4b67-90d3-7926ce4fdf8b/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 Ho2S3 / I-42d (122) / materials id 32787](https://mdr.nims.go.jp/datasets/231f3405-5083-4867-8d73-ff8a68545478)

## 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: "I-42d"  number: 122  Hall_symbol: "I -4 2bw"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -4.072293045000000,     4.072293045000000,    12.201910105000000 ] # a  - [     4.072293045000000,    -4.072293045000000,    12.201910105000000 ] # b  - [     4.072293045000000,     4.072293045000000,   -12.201910105000000 ] # c  points:  - symbol: Ho # 1    coordinates: [  0.584049540000000,  0.084049540000000,  0.500000000000000 ]    mass: 164.930320  - symbol: Ho # 2    coordinates: [  0.875000000000000,  0.507420980000000,  0.132420980000000 ]    mass: 164.930320  - symbol: Ho # 3    coordinates: [  0.574708700000000,  0.468975550000000,  0.622178370000000 ]    mass: 164.930320  - symbol: Ho # 4    coordinates: [  0.165950460000000,  0.165950460000000,  0.000000000000000 ]    mass: 164.930320  - symbol: Ho # 5    coordinates: [  0.375000000000000,  0.742579020000000,  0.867579020000000 ]    mass: 164.930320  - symbol: Ho # 6    coordinates: [  0.846797180000000,  0.952530330000000,  0.377821630000000 ]    mass: 164.930320  - symbol: Ho # 7    coordinates: [  0.531024450000000,  0.153202820000000,  0.105733150000000 ]    mass: 164.930320  - symbol: Ho # 8    coordinates: [  0.257420980000000,  0.125000000000000,  0.632420980000000 ]    mass: 164.930320  - symbol: Ho # 9    coordinates: [  0.834049540000000,  0.834049540000000,  0.000000000000000 ]    mass: 164.930320  - symbol: Ho # 10    coordinates: [  0.492579020000000,  0.625000000000000,  0.367579020000000 ]    mass: 164.930320  - symbol: Ho # 11    coordinates: [  0.047469670000000,  0.425291300000000,  0.894266850000000 ]    mass: 164.930320  - symbol: Ho # 12    coordinates: [  0.915950460000000,  0.415950460000000,  0.500000000000000 ]    mass: 164.930320  - symbol: Ho # 13    coordinates: [  0.218975550000000,  0.824708700000000,  0.122178370000000 ]    mass: 164.930320  - symbol: Ho # 14    coordinates: [  0.903202820000000,  0.781024450000000,  0.605733150000000 ]    mass: 164.930320  - symbol: Ho # 15    coordinates: [  0.175291300000000,  0.297469670000000,  0.394266850000000 ]    mass: 164.930320  - symbol: Ho # 16    coordinates: [  0.702530330000000,  0.096797180000000,  0.877821630000000 ]    mass: 164.930320  - symbol: S  # 17    coordinates: [  0.676871230000000,  0.786446660000000,  0.253637110000000 ]    mass: 32.065000  - symbol: S  # 18    coordinates: [  0.889316560000000,  0.136216570000000,  0.892724010000000 ]    mass: 32.065000  - symbol: S  # 19    coordinates: [  0.243492560000000,  0.996592550000000,  0.107275990000000 ]    mass: 32.065000  - symbol: S  # 20    coordinates: [  0.860683440000000,  0.253407450000000,  0.746900010000000 ]    mass: 32.065000  - symbol: S  # 21    coordinates: [  0.506507440000000,  0.113783430000000,  0.253099990000000 ]    mass: 32.065000  - symbol: S  # 22    coordinates: [  0.073128770000000,  0.826765880000000,  0.609575430000000 ]    mass: 32.065000  - symbol: S  # 23    coordinates: [  0.532809550000000,  0.423234120000000,  0.746362890000000 ]    mass: 32.065000  - symbol: S  # 24    coordinates: [  0.217190450000000,  0.463553340000000,  0.390424570000000 ]    mass: 32.065000  - symbol: S  # 25    coordinates: [  0.345496230000000,  0.440287690000000,  0.253039200000000 ]    mass: 32.065000  - symbol: S  # 26    coordinates: [  0.559712310000000,  0.812751510000000,  0.905208540000000 ]    mass: 32.065000  - symbol: S  # 27    coordinates: [  0.536446660000000,  0.926871230000000,  0.753637110000000 ]    mass: 32.065000  - symbol: S  # 28    coordinates: [  0.907542970000000,  0.654503770000000,  0.094791460000000 ]    mass: 32.065000  - symbol: S  # 29    coordinates: [  0.173234120000000,  0.782809550000000,  0.246362890000000 ]    mass: 32.065000  - symbol: S  # 30    coordinates: [  0.187248490000000,  0.092457030000000,  0.746960800000000 ]    mass: 32.065000  - symbol: S  # 31    coordinates: [  0.746592550000000,  0.493492560000000,  0.607275990000000 ]    mass: 32.065000  - symbol: S  # 32    coordinates: [  0.886216570000000,  0.139316560000000,  0.392724010000000 ]    mass: 32.065000  - symbol: S  # 33    coordinates: [  0.003407450000000,  0.110683440000000,  0.246900010000000 ]    mass: 32.065000  - symbol: S  # 34    coordinates: [  0.213553340000000,  0.467190450000000,  0.890424570000000 ]    mass: 32.065000  - symbol: S  # 35    coordinates: [  0.576765880000000,  0.323128770000000,  0.109575430000000 ]    mass: 32.065000  - symbol: S  # 36    coordinates: [  0.190287690000000,  0.595496230000000,  0.753039200000000 ]    mass: 32.065000  - symbol: S  # 37    coordinates: [  0.842457030000000,  0.437248490000000,  0.246960800000000 ]    mass: 32.065000  - symbol: S  # 38    coordinates: [  0.404503770000000,  0.157542970000000,  0.594791460000000 ]    mass: 32.065000  - symbol: S  # 39    coordinates: [  0.863783430000000,  0.756507440000000,  0.753099990000000 ]    mass: 32.065000  - symbol: S  # 40    coordinates: [  0.562751510000000,  0.809712310000000,  0.405208540000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.122780947852931,     0.040977190923175 ] # a*  - [     0.122780947852931,     0.000000000000000,     0.040977190923175 ] # b*  - [     0.122780947852931,     0.122780947852931,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     8.144586090000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.144586090000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    24.403820209999999 ] # c  points:  - symbol: Ho # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.084049540000000 ]    mass: 164.930320    reduced_to: 1  - symbol: Ho # 2    coordinates: [  0.382420980000000,  0.750000000000000,  0.125000000000000 ]    mass: 164.930320    reduced_to: 2  - symbol: Ho # 3    coordinates: [  0.258222610000000,  0.363955760000000,  0.210752940000000 ]    mass: 164.930320    reduced_to: 3  - symbol: Ho # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.165950460000000 ]    mass: 164.930320    reduced_to: 4  - symbol: Ho # 5    coordinates: [  0.617579020000000,  0.250000000000000,  0.125000000000000 ]    mass: 164.930320    reduced_to: 5  - symbol: Ho # 6    coordinates: [  0.741777390000000,  0.636044240000000,  0.210752940000000 ]    mass: 164.930320    reduced_to: 6  - symbol: Ho # 7    coordinates: [  0.863955760000000,  0.241777390000000,  0.289247060000000 ]    mass: 164.930320    reduced_to: 7  - symbol: Ho # 8    coordinates: [  0.750000000000000,  0.882420980000000,  0.375000000000000 ]    mass: 164.930320    reduced_to: 8  - symbol: Ho # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.334049540000000 ]    mass: 164.930320    reduced_to: 9  - symbol: Ho # 10    coordinates: [  0.250000000000000,  0.117579020000000,  0.375000000000000 ]    mass: 164.930320    reduced_to: 10  - symbol: Ho # 11    coordinates: [  0.136044240000000,  0.758222610000000,  0.289247060000000 ]    mass: 164.930320    reduced_to: 11  - symbol: Ho # 12    coordinates: [  0.000000000000000,  0.500000000000000,  0.415950460000000 ]    mass: 164.930320    reduced_to: 12  - symbol: Ho # 13    coordinates: [  0.363955760000000,  0.758222610000000,  0.460752940000000 ]    mass: 164.930320    reduced_to: 13  - symbol: Ho # 14    coordinates: [  0.241777390000000,  0.363955760000000,  0.539247060000000 ]    mass: 164.930320    reduced_to: 14  - symbol: Ho # 15    coordinates: [  0.758222610000000,  0.636044240000000,  0.539247060000000 ]    mass: 164.930320    reduced_to: 15  - symbol: Ho # 16    coordinates: [  0.636044240000000,  0.241777390000000,  0.460752940000000 ]    mass: 164.930320    reduced_to: 16  - symbol: Ho # 17    coordinates: [  0.500000000000000,  0.000000000000000,  0.584049540000000 ]    mass: 164.930320    reduced_to: 1  - symbol: Ho # 18    coordinates: [  0.882420980000000,  0.250000000000000,  0.625000000000000 ]    mass: 164.930320    reduced_to: 2  - symbol: Ho # 19    coordinates: [  0.758222610000000,  0.863955760000000,  0.710752940000000 ]    mass: 164.930320    reduced_to: 3  - symbol: Ho # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.665950460000000 ]    mass: 164.930320    reduced_to: 4  - symbol: Ho # 21    coordinates: [  0.117579020000000,  0.750000000000000,  0.625000000000000 ]    mass: 164.930320    reduced_to: 5  - symbol: Ho # 22    coordinates: [  0.241777390000000,  0.136044240000000,  0.710752940000000 ]    mass: 164.930320    reduced_to: 6  - symbol: Ho # 23    coordinates: [  0.363955760000000,  0.741777390000000,  0.789247060000000 ]    mass: 164.930320    reduced_to: 7  - symbol: Ho # 24    coordinates: [  0.250000000000000,  0.382420980000000,  0.875000000000000 ]    mass: 164.930320    reduced_to: 8  - symbol: Ho # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.834049540000000 ]    mass: 164.930320    reduced_to: 9  - symbol: Ho # 26    coordinates: [  0.750000000000000,  0.617579020000000,  0.875000000000000 ]    mass: 164.930320    reduced_to: 10  - symbol: Ho # 27    coordinates: [  0.636044240000000,  0.258222610000000,  0.789247060000000 ]    mass: 164.930320    reduced_to: 11  - symbol: Ho # 28    coordinates: [  0.500000000000000,  0.000000000000000,  0.915950460000000 ]    mass: 164.930320    reduced_to: 12  - symbol: Ho # 29    coordinates: [  0.863955760000000,  0.258222610000000,  0.960752940000000 ]    mass: 164.930320    reduced_to: 13  - symbol: Ho # 30    coordinates: [  0.741777390000000,  0.863955760000000,  0.039247060000000 ]    mass: 164.930320    reduced_to: 14  - symbol: Ho # 31    coordinates: [  0.258222610000000,  0.136044240000000,  0.039247060000000 ]    mass: 164.930320    reduced_to: 15  - symbol: Ho # 32    coordinates: [  0.136044240000000,  0.741777390000000,  0.960752940000000 ]    mass: 164.930320    reduced_to: 16  - symbol: S  # 33    coordinates: [  0.681606270000000,  0.572030840000000,  0.104840390000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.069812010000000,  0.822912000000000,  0.066404560000000 ]    mass: 32.065000    reduced_to: 34  - symbol: S  # 35    coordinates: [  0.930187990000000,  0.177088000000000,  0.066404560000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 36    coordinates: [  0.069812010000000,  0.677088000000000,  0.183595440000000 ]    mass: 32.065000    reduced_to: 36  - symbol: S  # 37    coordinates: [  0.930187990000000,  0.322912000000000,  0.183595440000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.681606270000000,  0.927969160000000,  0.145159610000000 ]    mass: 32.065000    reduced_to: 38  - symbol: S  # 39    coordinates: [  0.318393730000000,  0.427969160000000,  0.104840390000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S  # 40    coordinates: [  0.318393730000000,  0.072030840000000,  0.145159610000000 ]    mass: 32.065000    reduced_to: 40  - symbol: S  # 41    coordinates: [  0.173915330000000,  0.079123870000000,  0.266372360000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 42    coordinates: [  0.579123870000000,  0.326084670000000,  0.233627640000000 ]    mass: 32.065000    reduced_to: 42  - symbol: S  # 43    coordinates: [  0.572030840000000,  0.181606270000000,  0.354840390000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 44    coordinates: [  0.420876130000000,  0.673915330000000,  0.233627640000000 ]    mass: 32.065000    reduced_to: 44  - symbol: S  # 45    coordinates: [  0.427969160000000,  0.818393730000000,  0.354840390000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 46    coordinates: [  0.826084670000000,  0.920876130000000,  0.266372360000000 ]    mass: 32.065000    reduced_to: 46  - symbol: S  # 47    coordinates: [  0.177088000000000,  0.430187990000000,  0.316404560000000 ]    mass: 32.065000    reduced_to: 47  - symbol: S  # 48    coordinates: [  0.822912000000000,  0.569812010000000,  0.316404560000000 ]    mass: 32.065000    reduced_to: 48  - symbol: S  # 49    coordinates: [  0.677088000000000,  0.569812010000000,  0.433595440000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 50    coordinates: [  0.072030840000000,  0.818393730000000,  0.395159610000000 ]    mass: 32.065000    reduced_to: 50  - symbol: S  # 51    coordinates: [  0.927969160000000,  0.181606270000000,  0.395159610000000 ]    mass: 32.065000    reduced_to: 51  - symbol: S  # 52    coordinates: [  0.079123870000000,  0.673915330000000,  0.516372360000000 ]    mass: 32.065000    reduced_to: 52  - symbol: S  # 53    coordinates: [  0.920876130000000,  0.326084670000000,  0.516372360000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 54    coordinates: [  0.673915330000000,  0.920876130000000,  0.483627640000000 ]    mass: 32.065000    reduced_to: 54  - symbol: S  # 55    coordinates: [  0.322912000000000,  0.430187990000000,  0.433595440000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 56    coordinates: [  0.326084670000000,  0.079123870000000,  0.483627640000000 ]    mass: 32.065000    reduced_to: 56  - symbol: S  # 57    coordinates: [  0.181606270000000,  0.072030840000000,  0.604840390000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 58    coordinates: [  0.569812010000000,  0.322912000000000,  0.566404560000000 ]    mass: 32.065000    reduced_to: 34  - symbol: S  # 59    coordinates: [  0.430187990000000,  0.677088000000000,  0.566404560000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 60    coordinates: [  0.569812010000000,  0.177088000000000,  0.683595440000000 ]    mass: 32.065000    reduced_to: 36  - symbol: S  # 61    coordinates: [  0.430187990000000,  0.822912000000000,  0.683595440000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 62    coordinates: [  0.181606270000000,  0.427969160000000,  0.645159610000000 ]    mass: 32.065000    reduced_to: 38  - symbol: S  # 63    coordinates: [  0.818393730000000,  0.927969160000000,  0.604840390000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S  # 64    coordinates: [  0.818393730000000,  0.572030840000000,  0.645159610000000 ]    mass: 32.065000    reduced_to: 40  - symbol: S  # 65    coordinates: [  0.673915330000000,  0.579123870000000,  0.766372360000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 66    coordinates: [  0.079123870000000,  0.826084670000000,  0.733627640000000 ]    mass: 32.065000    reduced_to: 42  - symbol: S  # 67    coordinates: [  0.072030840000000,  0.681606270000000,  0.854840390000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 68    coordinates: [  0.920876130000000,  0.173915330000000,  0.733627640000000 ]    mass: 32.065000    reduced_to: 44  - symbol: S  # 69    coordinates: [  0.927969160000000,  0.318393730000000,  0.854840390000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 70    coordinates: [  0.326084670000000,  0.420876130000000,  0.766372360000000 ]    mass: 32.065000    reduced_to: 46  - symbol: S  # 71    coordinates: [  0.677088000000000,  0.930187990000000,  0.816404560000000 ]    mass: 32.065000    reduced_to: 47  - symbol: S  # 72    coordinates: [  0.322912000000000,  0.069812010000000,  0.816404560000000 ]    mass: 32.065000    reduced_to: 48  - symbol: S  # 73    coordinates: [  0.177088000000000,  0.069812010000000,  0.933595440000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 74    coordinates: [  0.572030840000000,  0.318393730000000,  0.895159610000000 ]    mass: 32.065000    reduced_to: 50  - symbol: S  # 75    coordinates: [  0.427969160000000,  0.681606270000000,  0.895159610000000 ]    mass: 32.065000    reduced_to: 51  - symbol: S  # 76    coordinates: [  0.579123870000000,  0.173915330000000,  0.016372360000000 ]    mass: 32.065000    reduced_to: 52  - symbol: S  # 77    coordinates: [  0.420876130000000,  0.826084670000000,  0.016372360000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 78    coordinates: [  0.173915330000000,  0.420876130000000,  0.983627640000000 ]    mass: 32.065000    reduced_to: 54  - symbol: S  # 79    coordinates: [  0.822912000000000,  0.930187990000000,  0.933595440000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 80    coordinates: [  0.826084670000000,  0.579123870000000,  0.983627640000000 ]    mass: 32.065000    reduced_to: 56supercell:  lattice:  - [     8.144586090000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.144586090000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    24.403820209999999 ] # c  points:  - symbol: Ho # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.084049540000000 ]    mass: 164.930320    reduced_to: 1  - symbol: Ho # 2    coordinates: [  0.382420980000000,  0.750000000000000,  0.125000000000000 ]    mass: 164.930320    reduced_to: 2  - symbol: Ho # 3    coordinates: [  0.258222610000000,  0.363955760000000,  0.210752940000000 ]    mass: 164.930320    reduced_to: 3  - symbol: Ho # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.165950460000000 ]    mass: 164.930320    reduced_to: 4  - symbol: Ho # 5    coordinates: [  0.617579020000000,  0.250000000000000,  0.125000000000000 ]    mass: 164.930320    reduced_to: 5  - symbol: Ho # 6    coordinates: [  0.741777390000000,  0.636044240000000,  0.210752940000000 ]    mass: 164.930320    reduced_to: 6  - symbol: Ho # 7    coordinates: [  0.863955760000000,  0.241777390000000,  0.289247060000000 ]    mass: 164.930320    reduced_to: 7  - symbol: Ho # 8    coordinates: [  0.750000000000000,  0.882420980000000,  0.375000000000000 ]    mass: 164.930320    reduced_to: 8  - symbol: Ho # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.334049540000000 ]    mass: 164.930320    reduced_to: 9  - symbol: Ho # 10    coordinates: [  0.250000000000000,  0.117579020000000,  0.375000000000000 ]    mass: 164.930320    reduced_to: 10  - symbol: Ho # 11    coordinates: [  0.136044240000000,  0.758222610000000,  0.289247060000000 ]    mass: 164.930320    reduced_to: 11  - symbol: Ho # 12    coordinates: [  0.000000000000000,  0.500000000000000,  0.415950460000000 ]    mass: 164.930320    reduced_to: 12  - symbol: Ho # 13    coordinates: [  0.363955760000000,  0.758222610000000,  0.460752940000000 ]    mass: 164.930320    reduced_to: 13  - symbol: Ho # 14    coordinates: [  0.241777390000000,  0.363955760000000,  0.539247060000000 ]    mass: 164.930320    reduced_to: 14  - symbol: Ho # 15    coordinates: [  0.758222610000000,  0.636044240000000,  0.539247060000000 ]    mass: 164.930320    reduced_to: 15  - symbol: Ho # 16    coordinates: [  0.636044240000000,  0.241777390000000,  0.460752940000000 ]    mass: 164.930320    reduced_to: 16  - symbol: Ho # 17    coordinates: [  0.500000000000000,  0.000000000000000,  0.584049540000000 ]    mass: 164.930320    reduced_to: 1  - symbol: Ho # 18    coordinates: [  0.882420980000000,  0.250000000000000,  0.625000000000000 ]    mass: 164.930320    reduced_to: 2  - symbol: Ho # 19    coordinates: [  0.758222610000000,  0.863955760000000,  0.710752940000000 ]    mass: 164.930320    reduced_to: 3  - symbol: Ho # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.665950460000000 ]    mass: 164.930320    reduced_to: 4  - symbol: Ho # 21    coordinates: [  0.117579020000000,  0.750000000000000,  0.625000000000000 ]    mass: 164.930320    reduced_to: 5  - symbol: Ho # 22    coordinates: [  0.241777390000000,  0.136044240000000,  0.710752940000000 ]    mass: 164.930320    reduced_to: 6  - symbol: Ho # 23    coordinates: [  0.363955760000000,  0.741777390000000,  0.789247060000000 ]    mass: 164.930320    reduced_to: 7  - symbol: Ho # 24    coordinates: [  0.250000000000000,  0.382420980000000,  0.875000000000000 ]    mass: 164.930320    reduced_to: 8  - 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