# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bd1a75da-ff4c-46e3-838b-8913a773053d/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 Ag3SbS3 / R3c (161) / materials id 4515](https://mdr.nims.go.jp/datasets/c7507c67-3887-4f58-b415-b53200c04adc)

## 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: "R3c"  number: 161  Hall_symbol: "R 3 -2\"c"primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     5.300550150000005,     3.060274056666664,     3.029118313333330 ] # a  - [    -5.300550149999995,     3.060274056666664,     3.029118313333330 ] # b  - [     0.000000000000005,    -6.120548113333337,     3.029118313333330 ] # c  points:  - symbol: S  # 1    coordinates: [  0.256646240000000,  0.230061210000002,  0.899860380000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.899860380000000,  0.256646260000003,  0.230061190000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.756646230000000,  0.399860390000003,  0.730061190000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.730061190000000,  0.756646250000003,  0.399860370000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.230061190000000,  0.899860400000002,  0.256646240000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.399860370000000,  0.730061210000003,  0.756646230000000 ]    mass: 32.065000  - symbol: Ag # 7    coordinates: [  0.057030490000000,  0.267442960000002,  0.582797790000000 ]    mass: 107.868200  - symbol: Ag # 8    coordinates: [  0.267442970000000,  0.582797780000002,  0.057030490000000 ]    mass: 107.868200  - symbol: Ag # 9    coordinates: [  0.767442960000000,  0.557030470000002,  0.082797790000000 ]    mass: 107.868200  - symbol: Ag # 10    coordinates: [  0.082797790000000,  0.767442940000002,  0.557030490000000 ]    mass: 107.868200  - symbol: Ag # 11    coordinates: [  0.582797790000000,  0.057030480000002,  0.267442970000000 ]    mass: 107.868200  - symbol: Ag # 12    coordinates: [  0.557030490000000,  0.082797770000002,  0.767442960000000 ]    mass: 107.868200  - symbol: Sb # 13    coordinates: [  0.480260960000000,  0.480260950000002,  0.480260960000000 ]    mass: 121.760000  - symbol: Sb # 14    coordinates: [  0.980260960000000,  0.980260950000001,  0.980260960000000 ]    mass: 121.760000  reciprocal_lattice: # without 2pi  - [     0.094329831027068,     0.054461353323436,     0.110043022045753 ] # a*  - [    -0.094329831027068,     0.054461353323436,     0.110043022045753 ] # b*  - [     0.000000000000000,    -0.108922706646871,     0.110043022045753 ] # c*unit_cell:  lattice:  - [    10.601100300000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.300550150000000,     9.180822170000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.087354940000001 ] # c  points:  - symbol: S  # 1    coordinates: [  0.461123630000000,  0.895662230000000,  0.795522610000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.104337770000000,  0.565461420000000,  0.795522610000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.794456960000000,  0.232128080000000,  0.962189270000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.767871920000000,  0.562328900000000,  0.962189270000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.434538580000000,  0.538876370000000,  0.795522610000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.437671100000000,  0.205543040000000,  0.962189270000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.127790300000000,  0.228995570000000,  0.128855940000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 8    coordinates: [  0.771004430000000,  0.898794750000000,  0.128855940000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 9    coordinates: [  0.461123630000000,  0.565461420000000,  0.295522610000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 10    coordinates: [  0.434538580000000,  0.895662230000000,  0.295522610000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 11    coordinates: [  0.101205250000000,  0.872209700000000,  0.128855940000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 12    coordinates: [  0.104337770000000,  0.538876370000000,  0.295522610000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 13    coordinates: [  0.794456960000000,  0.562328900000000,  0.462189270000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 14    coordinates: [  0.437671100000000,  0.232128080000000,  0.462189270000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 15    coordinates: [  0.127790300000000,  0.898794750000000,  0.628855940000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 16    coordinates: [  0.101205250000000,  0.228995570000000,  0.628855940000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 17    coordinates: [  0.767871920000000,  0.205543040000000,  0.462189270000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 18    coordinates: [  0.771004430000000,  0.872209700000000,  0.628855940000000 ]    mass: 32.065000    reduced_to: 6  - symbol: Ag # 19    coordinates: [  0.421273410000000,  0.052959290000000,  0.635757080000000 ]    mass: 107.868200    reduced_to: 19  - symbol: Ag # 20    coordinates: [  0.631685890000000,  0.578726590000000,  0.635757080000000 ]    mass: 107.868200    reduced_to: 20  - symbol: Ag # 21    coordinates: [  0.965019220000000,  0.719625950000000,  0.802423740000000 ]    mass: 107.868200    reduced_to: 21  - symbol: Ag # 22    coordinates: [  0.280374050000000,  0.245393250000000,  0.802423740000000 ]    mass: 107.868200    reduced_to: 22  - symbol: Ag # 23    coordinates: [  0.947040710000000,  0.368314110000000,  0.635757080000000 ]    mass: 107.868200    reduced_to: 23  - symbol: Ag # 24    coordinates: [  0.754606750000000,  0.034980780000000,  0.802423740000000 ]    mass: 107.868200    reduced_to: 24  - symbol: Ag # 25    coordinates: [  0.087940080000000,  0.386292620000000,  0.969090410000000 ]    mass: 107.868200    reduced_to: 19  - symbol: Ag # 26    coordinates: [  0.298352550000000,  0.912059920000000,  0.969090410000000 ]    mass: 107.868200    reduced_to: 20  - symbol: Ag # 27    coordinates: [  0.631685890000000,  0.052959290000000,  0.135757080000000 ]    mass: 107.868200    reduced_to: 21  - symbol: Ag # 28    coordinates: [  0.947040710000000,  0.578726590000000,  0.135757080000000 ]    mass: 107.868200    reduced_to: 22  - symbol: Ag # 29    coordinates: [  0.613707380000000,  0.701647450000000,  0.969090410000000 ]    mass: 107.868200    reduced_to: 23  - symbol: Ag # 30    coordinates: [  0.421273410000000,  0.368314110000000,  0.135757080000000 ]    mass: 107.868200    reduced_to: 24  - symbol: Ag # 31    coordinates: [  0.754606750000000,  0.719625950000000,  0.302423740000000 ]    mass: 107.868200    reduced_to: 19  - symbol: Ag # 32    coordinates: [  0.965019220000000,  0.245393250000000,  0.302423740000000 ]    mass: 107.868200    reduced_to: 20  - symbol: Ag # 33    coordinates: [  0.298352550000000,  0.386292620000000,  0.469090410000000 ]    mass: 107.868200    reduced_to: 21  - symbol: Ag # 34    coordinates: [  0.613707380000000,  0.912059920000000,  0.469090410000000 ]    mass: 107.868200    reduced_to: 22  - symbol: Ag # 35    coordinates: [  0.280374050000000,  0.034980780000000,  0.302423740000000 ]    mass: 107.868200    reduced_to: 23  - symbol: Ag # 36    coordinates: [  0.087940080000000,  0.701647450000000,  0.469090410000000 ]    mass: 107.868200    reduced_to: 24  - symbol: Sb # 37    coordinates: [  0.666666670000000,  0.333333330000000,  0.813594290000000 ]    mass: 121.760000    reduced_to: 37  - symbol: Sb # 38    coordinates: [  0.666666670000000,  0.333333330000000,  0.313594290000000 ]    mass: 121.760000    reduced_to: 38  - symbol: Sb # 39    coordinates: [  0.333333330000000,  0.666666670000000,  0.146927620000000 ]    mass: 121.760000    reduced_to: 37  - symbol: Sb # 40    coordinates: [  0.333333330000000,  0.666666670000000,  0.646927620000000 ]    mass: 121.760000    reduced_to: 38  - symbol: Sb # 41    coordinates: [  0.000000000000000,  0.000000000000000,  0.480260950000000 ]    mass: 121.760000    reduced_to: 37  - symbol: Sb # 42    coordinates: [  0.000000000000000,  0.000000000000000,  0.980260950000000 ]    mass: 121.760000    reduced_to: 38supercell:  lattice:  - [    10.601100300000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.300550150000000,     9.180822170000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.174709880000002 ] # c  points:  - symbol: S  # 1    coordinates: [  0.461123630000000,  0.895662230000000,  0.397761305000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.461123630000000,  0.895662230000000,  0.897761305000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.104337770000000,  0.565461420000000,  0.397761305000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.104337770000000,  0.565461420000000,  0.897761305000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 5    coordinates: [  0.794456960000000,  0.232128080000000,  0.481094635000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.794456960000000,  0.232128080000000,  0.981094635000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 7    coordinates: [  0.767871920000000,  0.562328900000000,  0.481094635000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.767871920000000,  0.562328900000000,  0.981094635000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 9    coordinates: [  0.434538580000000,  0.538876370000000,  0.397761305000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.434538580000000,  0.538876370000000,  0.897761305000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 11    coordinates: [  0.437671100000000,  0.205543040000000,  0.481094635000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.437671100000000,  0.205543040000000,  0.981094635000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 13    coordinates: [  0.127790300000000,  0.228995570000000,  0.064427970000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 14    coordinates: [  0.127790300000000,  0.228995570000000,  0.564427970000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 15    coordinates: [  0.771004430000000,  0.898794750000000,  0.064427970000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 16    coordinates: [  0.771004430000000,  0.898794750000000,  0.564427970000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 17    coordinates: [  0.461123630000000,  0.565461420000000,  0.147761305000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 18    coordinates: [  0.461123630000000,  0.565461420000000,  0.647761305000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 19    coordinates: [  0.434538580000000,  0.895662230000000,  0.147761305000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 20    coordinates: [  0.434538580000000,  0.895662230000000,  0.647761305000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 21    coordinates: [  0.101205250000000,  0.872209700000000,  0.064427970000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 22    coordinates: [  0.101205250000000,  0.872209700000000,  0.564427970000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 23    coordinates: [  0.104337770000000,  0.538876370000000,  0.147761305000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 24    coordinates: [  0.104337770000000,  0.538876370000000,  0.647761305000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 25    coordinates: [  0.794456960000000,  0.562328900000000,  0.231094635000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 26    coordinates: [  0.794456960000000,  0.562328900000000,  0.731094635000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 27    coordinates: [  0.437671100000000,  0.232128080000000,  0.231094635000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 28    coordinates: [  0.437671100000000,  0.232128080000000,  0.731094635000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 29    coordinates: [  0.127790300000000,  0.898794750000000,  0.314427970000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 30    coordinates: [  0.127790300000000,  0.898794750000000,  0.814427970000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 31    coordinates: [  0.101205250000000,  0.228995570000000,  0.314427970000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 32    coordinates: [  0.101205250000000,  0.228995570000000,  0.814427970000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 33    coordinates: [  0.767871920000000,  0.205543040000000,  0.231094635000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 34    coordinates: [  0.767871920000000,  0.205543040000000,  0.731094635000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 35    coordinates: [  0.771004430000000,  0.872209700000000,  0.314427970000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 36    coordinates: [  0.771004430000000,  0.872209700000000,  0.814427970000000 ]    mass: 32.065000    reduced_to: 11  - symbol: Ag # 37    coordinates: [  0.421273410000000,  0.052959290000000,  0.317878540000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 38    coordinates: [  0.421273410000000,  0.052959290000000,  0.817878540000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 39    coordinates: [  0.631685890000000,  0.578726590000000,  0.317878540000000 ]    mass: 107.868200    reduced_to: 39  - symbol: Ag # 40    coordinates: [  0.631685890000000,  0.578726590000000,  0.817878540000000 ]    mass: 107.868200    reduced_to: 39  - symbol: Ag # 41    coordinates: [  0.965019220000000,  0.719625950000000,  0.401211870000000 ]    mass: 107.868200    reduced_to: 41  - symbol: Ag # 42    coordinates: [  0.965019220000000,  0.719625950000000,  0.901211870000000 ]    mass: 107.868200    reduced_to: 41  - symbol: Ag # 43    coordinates: [  0.280374050000000,  0.245393250000000,  0.401211870000000 ]    mass: 107.868200    reduced_to: 43  - symbol: Ag # 44    coordinates: [  0.280374050000000,  0.245393250000000,  0.901211870000000 ]    mass: 107.868200    reduced_to: 43  - symbol: Ag # 45    coordinates: [  0.947040710000000,  0.368314110000000,  0.317878540000000 ]    mass: 107.868200    reduced_to: 45  - symbol: Ag # 46    coordinates: [  0.947040710000000,  0.368314110000000,  0.817878540000000 ]    mass: 107.868200    reduced_to: 45  - symbol: Ag # 47    coordinates: [  0.754606750000000,  0.034980780000000,  0.401211870000000 ]    mass: 107.868200    reduced_to: 47  - symbol: Ag # 48    coordinates: [  0.754606750000000,  0.034980780000000,  0.901211870000000 ]    mass: 107.868200    reduced_to: 47  - symbol: Ag # 49    coordinates: [  0.087940080000000,  0.386292620000000,  0.484545205000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 50    coordinates: [  0.087940080000000,  0.386292620000000,  0.984545205000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 51    coordinates: [  0.298352550000000,  0.912059920000000,  0.484545205000000 ]    mass: 107.868200    reduced_to: 39  - symbol: Ag # 52    coordinates: [  0.298352550000000,  0.912059920000000,  0.984545205000000 ]    mass: 107.868200    reduced_to: 39  - symbol: Ag # 53    coordinates: [  0.631685890000000,  0.052959290000000,  0.067878540000000 ]    mass: 107.868200    reduced_to: 41  - symbol: Ag # 54    coordinates: [  0.631685890000000,  0.052959290000000,  0.567878540000000 ]    mass: 107.868200    reduced_to: 41  - symbol: Ag # 55    coordinates: [  0.947040710000000,  0.578726590000000,  0.067878540000000 ]    mass: 107.868200    reduced_to: 43  - symbol: Ag # 56    coordinates: [  0.947040710000000,  0.578726590000000,  0.567878540000000 ]    mass: 107.868200    reduced_to: 43  - symbol: Ag # 57    coordinates: [  0.613707380000000,  0.701647450000000,  0.484545205000000 ]    mass: 107.868200    reduced_to: 45  - symbol: Ag # 58    coordinates: [  0.613707380000000,  0.701647450000000,  0.984545205000000 ]    mass: 107.868200    reduced_to: 45  - symbol: Ag # 59    coordinates: [  0.421273410000000,  0.368314110000000,  0.067878540000000 ]    mass: 107.868200    reduced_to: 47  - symbol: Ag # 60    coordinates: [  0.421273410000000,  0.368314110000000,  0.567878540000000 ]    mass: 107.868200    reduced_to: 47  - symbol: Ag # 61    coordinates: [  0.754606750000000,  0.719625950000000,  0.151211870000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 62    coordinates: [  0.754606750000000,  0.719625950000000,  0.651211870000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 63    coordinates: [  0.965019220000000,  0.245393250000000,  0.151211870000000 ]    mass: 107.868200    reduced_to: 39  - symbol: Ag # 64    coordinates: [  0.965019220000000,  0.245393250000000,  0.651211870000000 ]    mass: 107.868200    reduced_to: 39  - symbol: Ag # 65    coordinates: [  0.298352550000000,  0.386292620000000,  0.234545205000000 ]    mass: 107.868200    reduced_to: 41  - symbol: Ag # 66    coordinates: [  0.298352550000000,  0.386292620000000,  0.734545205000000 ]    mass: 107.868200    reduced_to: 41  - symbol: Ag # 67    coordinates: [  0.613707380000000,  0.912059920000000,  0.234545205000000 ]    mass: 107.868200    reduced_to: 43  - symbol: Ag # 68    coordinates: [  0.613707380000000,  0.912059920000000,  0.734545205000000 ]    mass: 107.868200    reduced_to: 43  - symbol: Ag # 69    coordinates: [  0.280374050000000,  0.034980780000000,  0.151211870000000 ]    mass: 107.868200    reduced_to: 45  - 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symbol: Sb # 78    coordinates: [  0.333333330000000,  0.666666670000000,  0.573463810000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 79    coordinates: [  0.333333330000000,  0.666666670000000,  0.323463810000000 ]    mass: 121.760000    reduced_to: 75  - symbol: Sb # 80    coordinates: [  0.333333330000000,  0.666666670000000,  0.823463810000000 ]    mass: 121.760000    reduced_to: 75  - symbol: Sb # 81    coordinates: [  0.000000000000000,  0.000000000000000,  0.240130475000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 82    coordinates: [  0.000000000000000,  0.000000000000000,  0.740130475000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 83    coordinates: [  0.000000000000000,  0.000000000000000,  0.490130475000000 ]    mass: 121.760000    reduced_to: 75  - symbol: Sb # 84    coordinates: [  0.000000000000000,  0.000000000000000,  0.990130475000000 ]    mass: 121.760000    reduced_to: 75displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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