# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9a981751-2e41-46e9-9153-101c8989bb64/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 Rb6Ta4S25 / C2/c (15) / materials id 680284](https://mdr.nims.go.jp/datasets/16cefa70-6f64-4006-a8b4-fa07acc50dd4)

## 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,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    18.251810500000001,    -4.080447705000000,     0.198781220000000 ] # a  - [    18.251810500000001,     4.080447705000000,     0.198781220000000 ] # b  - [    -1.918267340000000,     0.000000000000000,    12.586802779999999 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.647126170000000,  0.932029730000000,  0.239212530000000 ]    mass: 85.467800  - symbol: Rb # 2    coordinates: [  0.710657130000000,  0.358663210000000,  0.113731910000000 ]    mass: 85.467800  - symbol: Rb # 3    coordinates: [  0.641336790000000,  0.289342870000000,  0.386268090000000 ]    mass: 85.467800  - symbol: Rb # 4    coordinates: [  0.098883940000000,  0.652766680000000,  0.136594960000000 ]    mass: 85.467800  - symbol: Rb # 5    coordinates: [  0.352873830000000,  0.067970270000000,  0.760787470000000 ]    mass: 85.467800  - symbol: Rb # 6    coordinates: [  0.347233320000000,  0.901116060000000,  0.363405040000000 ]    mass: 85.467800  - symbol: Rb # 7    coordinates: [  0.652766680000000,  0.098883940000000,  0.636594960000000 ]    mass: 85.467800  - symbol: Rb # 8    coordinates: [  0.358663210000000,  0.710657130000000,  0.613731910000000 ]    mass: 85.467800  - symbol: Rb # 9    coordinates: [  0.067970270000000,  0.352873830000000,  0.260787470000000 ]    mass: 85.467800  - symbol: Rb # 10    coordinates: [  0.901116060000000,  0.347233320000000,  0.863405040000000 ]    mass: 85.467800  - symbol: Rb # 11    coordinates: [  0.289342870000000,  0.641336790000000,  0.886268090000000 ]    mass: 85.467800  - symbol: Rb # 12    coordinates: [  0.932029730000000,  0.647126170000000,  0.739212530000000 ]    mass: 85.467800  - symbol: Ta # 13    coordinates: [  0.394683010000000,  0.780908010000000,  0.943625600000000 ]    mass: 180.947880  - symbol: Ta # 14    coordinates: [  0.876048080000000,  0.480144220000000,  0.584822960000000 ]    mass: 180.947880  - symbol: Ta # 15    coordinates: [  0.519855780000000,  0.123951920000000,  0.915177040000000 ]    mass: 180.947880  - symbol: Ta # 16    coordinates: [  0.123951920000000,  0.519855780000000,  0.415177040000000 ]    mass: 180.947880  - symbol: Ta # 17    coordinates: [  0.480144220000000,  0.876048080000000,  0.084822960000000 ]    mass: 180.947880  - symbol: Ta # 18    coordinates: [  0.219091990000000,  0.605316990000000,  0.556374400000000 ]    mass: 180.947880  - symbol: Ta # 19    coordinates: [  0.605316990000000,  0.219091990000000,  0.056374400000000 ]    mass: 180.947880  - symbol: Ta # 20    coordinates: [  0.780908010000000,  0.394683010000000,  0.443625600000000 ]    mass: 180.947880  - symbol: S  # 21    coordinates: [  0.775558190000000,  0.606836370000000,  0.038078760000000 ]    mass: 32.065000  - symbol: S  # 22    coordinates: [  0.119862660000000,  0.966760260000000,  0.936627940000000 ]    mass: 32.065000  - symbol: S  # 23    coordinates: [  0.520913870000000,  0.076410710000000,  0.744840190000000 ]    mass: 32.065000  - symbol: S  # 24    coordinates: [  0.770070620000000,  0.518726340000000,  0.373915500000000 ]    mass: 32.065000  - symbol: S  # 25    coordinates: [  0.790205690000000,  0.941693530000000,  0.939830160000000 ]    mass: 32.065000  - symbol: S  # 26    coordinates: [  0.623400390000000,  0.224370410000000,  0.871383800000000 ]    mass: 32.065000  - symbol: S  # 27    coordinates: [  0.929445680000000,  0.297677420000000,  0.294924000000000 ]    mass: 32.065000  - symbol: S  # 28    coordinates: [  0.076410710000000,  0.520913870000000,  0.244840190000000 ]    mass: 32.065000  - symbol: S  # 29    coordinates: [  0.033239740000000,  0.880137340000000,  0.563372060000000 ]    mass: 32.065000  - symbol: S  # 30    coordinates: [  0.209794310000000,  0.058306470000000,  0.060169840000000 ]    mass: 32.065000  - symbol: S  # 31    coordinates: [  0.220413030000000,  0.150667490000000,  0.008142050000000 ]    mass: 32.065000  - symbol: S  # 32    coordinates: [  0.229929380000000,  0.481273660000000,  0.626084500000000 ]    mass: 32.065000  - symbol: S  # 33    coordinates: [  0.150667490000000,  0.220413030000000,  0.508142050000000 ]    mass: 32.065000  - symbol: S  # 34    coordinates: [  0.661126270000000,  0.576686030000000,  0.601383850000000 ]    mass: 32.065000  - symbol: S  # 35    coordinates: [  0.058306470000000,  0.209794310000000,  0.560169840000000 ]    mass: 32.065000  - symbol: S  # 36    coordinates: [  0.393163630000000,  0.224441810000000,  0.461921240000000 ]    mass: 32.065000  - symbol: S  # 37    coordinates: [  0.966760260000000,  0.119862660000000,  0.436627940000000 ]    mass: 32.065000  - symbol: S  # 38    coordinates: [  0.481273660000000,  0.229929380000000,  0.126084500000000 ]    mass: 32.065000  - symbol: S  # 39    coordinates: [  0.942783720000000,  0.968273480000000,  0.716301910000000 ]    mass: 32.065000  - symbol: S  # 40    coordinates: [  0.775629590000000,  0.376599610000000,  0.628616200000000 ]    mass: 32.065000  - symbol: S  # 41    coordinates: [  0.224370410000000,  0.623400390000000,  0.371383800000000 ]    mass: 32.065000  - symbol: S  # 42    coordinates: [  0.338873730000000,  0.423313970000000,  0.398616150000000 ]    mass: 32.065000  - symbol: S  # 43    coordinates: [  0.358047170000000,  0.183549950000000,  0.999102920000000 ]    mass: 32.065000  - symbol: S  # 44    coordinates: [  0.057216280000000,  0.031726520000000,  0.283698090000000 ]    mass: 32.065000  - symbol: S  # 45    coordinates: [  0.555458130000000,  0.543581330000000,  0.872615160000000 ]    mass: 32.065000  - symbol: S  # 46    coordinates: [  0.376599610000000,  0.775629590000000,  0.128616200000000 ]    mass: 32.065000  - symbol: S  # 47    coordinates: [  0.297677420000000,  0.929445680000000,  0.794924000000000 ]    mass: 32.065000  - symbol: S  # 48    coordinates: [  0.968273480000000,  0.942783720000000,  0.216301910000000 ]    mass: 32.065000  - symbol: S  # 49    coordinates: [  0.702322580000000,  0.070554320000000,  0.205076000000000 ]    mass: 32.065000  - symbol: S  # 50    coordinates: [  0.641952830000000,  0.816450050000000,  0.000897080000000 ]    mass: 32.065000  - symbol: S  # 51    coordinates: [  0.941693530000000,  0.790205690000000,  0.439830160000000 ]    mass: 32.065000  - symbol: S  # 52    coordinates: [  0.224441810000000,  0.393163630000000,  0.961921240000000 ]    mass: 32.065000  - symbol: S  # 53    coordinates: [  0.518726340000000,  0.770070620000000,  0.873915500000000 ]    mass: 32.065000  - symbol: S  # 54    coordinates: [  0.456418670000000,  0.444541870000000,  0.627384840000000 ]    mass: 32.065000  - symbol: S  # 55    coordinates: [  0.543581330000000,  0.555458130000000,  0.372615160000000 ]    mass: 32.065000  - symbol: S  # 56    coordinates: [  0.779586970000000,  0.849332510000000,  0.991857950000000 ]    mass: 32.065000  - symbol: S  # 57    coordinates: [  0.576686030000000,  0.661126270000000,  0.101383850000000 ]    mass: 32.065000  - symbol: S  # 58    coordinates: [  0.166309040000000,  0.833690960000000,  0.250000000000000 ]    mass: 32.065000  - symbol: S  # 59    coordinates: [  0.880137340000000,  0.033239740000000,  0.063372060000000 ]    mass: 32.065000  - symbol: S  # 60    coordinates: [  0.816450050000000,  0.641952830000000,  0.500897080000000 ]    mass: 32.065000  - symbol: S  # 61    coordinates: [  0.444541870000000,  0.456418670000000,  0.127384840000000 ]    mass: 32.065000  - symbol: S  # 62    coordinates: [  0.833690960000000,  0.166309040000000,  0.750000000000000 ]    mass: 32.065000  - symbol: S  # 63    coordinates: [  0.423313970000000,  0.338873730000000,  0.898616150000000 ]    mass: 32.065000  - symbol: S  # 64    coordinates: [  0.031726520000000,  0.057216280000000,  0.783698090000000 ]    mass: 32.065000  - symbol: S  # 65    coordinates: [  0.183549950000000,  0.358047170000000,  0.499102920000000 ]    mass: 32.065000  - symbol: S  # 66    coordinates: [  0.849332510000000,  0.779586970000000,  0.491857950000000 ]    mass: 32.065000  - symbol: S  # 67    coordinates: [  0.070554320000000,  0.702322580000000,  0.705076000000000 ]    mass: 32.065000  - symbol: S  # 68    coordinates: [  0.923589290000000,  0.479086130000000,  0.755159810000000 ]    mass: 32.065000  - symbol: S  # 69    coordinates: [  0.606836370000000,  0.775558190000000,  0.538078760000000 ]    mass: 32.065000  - symbol: S  # 70    coordinates: [  0.479086130000000,  0.923589290000000,  0.255159810000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [     0.027349147702079,    -0.122535573581135,     0.004168093973562 ] # a*  - [     0.027349147702079,     0.122535573581135,     0.004168093973562 ] # b*  - [    -0.000863840808695,     0.000000000000000,     0.079316641393321 ] # c*unit_cell:  lattice:  - [    36.503621000000003,     0.000000000000000,     0.397562440000000 ] # a  - [     0.000000000000000,     8.160895410000000,     0.000000000000000 ] # b  - [    -1.918267340000000,     0.000000000000000,    12.586802779999999 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.289577950000000,  0.642451780000000,  0.239212530000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.034660170000000,  0.324003040000000,  0.113731910000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 3    coordinates: [  0.465339830000000,  0.824003040000000,  0.386268090000000 ]    mass: 85.467800    reduced_to: 3  - symbol: Rb # 4    coordinates: [  0.375825310000000,  0.276941370000000,  0.136594960000000 ]    mass: 85.467800    reduced_to: 4  - symbol: Rb # 5    coordinates: [  0.210422050000000,  0.857548220000000,  0.760787470000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 6    coordinates: [  0.124174690000000,  0.776941370000000,  0.363405040000000 ]    mass: 85.467800    reduced_to: 6  - symbol: Rb # 7    coordinates: [  0.375825310000000,  0.723058630000000,  0.636594960000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 8    coordinates: [  0.034660170000000,  0.675996960000000,  0.613731910000000 ]    mass: 85.467800    reduced_to: 8  - symbol: Rb # 9    coordinates: [  0.210422050000000,  0.142451780000000,  0.260787470000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 10    coordinates: [  0.124174690000000,  0.223058630000000,  0.863405040000000 ]    mass: 85.467800    reduced_to: 10  - symbol: Rb # 11    coordinates: [  0.465339830000000,  0.175996960000000,  0.886268090000000 ]    mass: 85.467800    reduced_to: 11  - symbol: Rb # 12    coordinates: [  0.289577950000000,  0.357548220000000,  0.739212530000000 ]    mass: 85.467800    reduced_to: 12  - symbol: Rb # 13    coordinates: [  0.789577950000000,  0.142451780000000,  0.239212530000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 14    coordinates: [  0.534660170000000,  0.824003040000000,  0.113731910000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 15    coordinates: [  0.965339830000000,  0.324003040000000,  0.386268090000000 ]    mass: 85.467800    reduced_to: 3  - symbol: Rb # 16    coordinates: [  0.875825310000000,  0.776941370000000,  0.136594960000000 ]    mass: 85.467800    reduced_to: 4  - symbol: Rb # 17    coordinates: [  0.710422050000000,  0.357548220000000,  0.760787470000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 18    coordinates: [  0.624174690000000,  0.276941370000000,  0.363405040000000 ]    mass: 85.467800    reduced_to: 6  - symbol: Rb # 19    coordinates: [  0.875825310000000,  0.223058630000000,  0.636594960000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 20    coordinates: [  0.534660170000000,  0.175996960000000,  0.613731910000000 ]    mass: 85.467800    reduced_to: 8  - symbol: Rb # 21    coordinates: [  0.710422050000000,  0.642451780000000,  0.260787470000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 22    coordinates: [  0.624174690000000,  0.723058630000000,  0.863405040000000 ]    mass: 85.467800    reduced_to: 10  - symbol: Rb # 23    coordinates: [  0.965339830000000,  0.675996960000000,  0.886268090000000 ]    mass: 85.467800    reduced_to: 11  - symbol: Rb # 24    coordinates: [  0.789577950000000,  0.857548220000000,  0.739212530000000 ]    mass: 85.467800    reduced_to: 12  - symbol: Ta # 25    coordinates: [  0.087795510000000,  0.693112500000000,  0.943625600000000 ]    mass: 180.947880    reduced_to: 25  - symbol: Ta # 26    coordinates: [  0.178096150000000,  0.302048070000000,  0.584822960000000 ]    mass: 180.947880    reduced_to: 26  - symbol: Ta # 27    coordinates: [  0.321903850000000,  0.802048070000000,  0.915177040000000 ]    mass: 180.947880    reduced_to: 27  - symbol: Ta # 28    coordinates: [  0.321903850000000,  0.197951930000000,  0.415177040000000 ]    mass: 180.947880    reduced_to: 28  - symbol: Ta # 29    coordinates: [  0.178096150000000,  0.697951930000000,  0.084822960000000 ]    mass: 180.947880    reduced_to: 29  - symbol: Ta # 30    coordinates: [  0.412204490000000,  0.193112500000000,  0.556374400000000 ]    mass: 180.947880    reduced_to: 30  - symbol: Ta # 31    coordinates: [  0.412204490000000,  0.806887500000000,  0.056374400000000 ]    mass: 180.947880    reduced_to: 31  - symbol: Ta # 32    coordinates: [  0.087795510000000,  0.306887500000000,  0.443625600000000 ]    mass: 180.947880    reduced_to: 32  - symbol: Ta # 33    coordinates: [  0.587795510000000,  0.193112500000000,  0.943625600000000 ]    mass: 180.947880    reduced_to: 25  - symbol: Ta # 34    coordinates: [  0.678096150000000,  0.802048070000000,  0.584822960000000 ]    mass: 180.947880    reduced_to: 26  - symbol: Ta # 35    coordinates: [  0.821903850000000,  0.302048070000000,  0.915177040000000 ]    mass: 180.947880    reduced_to: 27  - symbol: Ta # 36    coordinates: [  0.821903850000000,  0.697951930000000,  0.415177040000000 ]    mass: 180.947880    reduced_to: 28  - symbol: Ta # 37    coordinates: [  0.678096150000000,  0.197951930000000,  0.084822960000000 ]    mass: 180.947880    reduced_to: 29  - symbol: Ta # 38    coordinates: [  0.912204490000000,  0.693112500000000,  0.556374400000000 ]    mass: 180.947880    reduced_to: 30  - symbol: Ta # 39    coordinates: [  0.912204490000000,  0.306887500000000,  0.056374400000000 ]    mass: 180.947880    reduced_to: 31  - symbol: Ta # 40    coordinates: [  0.587795510000000,  0.806887500000000,  0.443625600000000 ]    mass: 180.947880    reduced_to: 32  - symbol: S  # 41    coordinates: [  0.191197280000000,  0.415639090000000,  0.038078760000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 42    coordinates: [  0.043311460000000,  0.923448800000000,  0.936627940000000 ]    mass: 32.065000    reduced_to: 42  - symbol: S  # 43    coordinates: [  0.298662290000000,  0.777748420000000,  0.744840190000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 44    coordinates: [  0.144398480000000,  0.374327860000000,  0.373915500000000 ]    mass: 32.065000    reduced_to: 44  - symbol: S  # 45    coordinates: [  0.365949610000000,  0.575743920000000,  0.939830160000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 46    coordinates: [  0.423885400000000,  0.800485010000000,  0.871383800000000 ]    mass: 32.065000    reduced_to: 46  - symbol: S  # 47    coordinates: [  0.113561550000000,  0.184115870000000,  0.294924000000000 ]    mass: 32.065000    reduced_to: 47  - symbol: S  # 48    coordinates: [  0.298662290000000,  0.222251580000000,  0.244840190000000 ]    mass: 32.065000    reduced_to: 48  - symbol: S  # 49    coordinates: [  0.456688540000000,  0.423448800000000,  0.563372060000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 50    coordinates: [  0.134050390000000,  0.924256080000000,  0.060169840000000 ]    mass: 32.065000    reduced_to: 50  - symbol: S  # 51    coordinates: [  0.185540260000000,  0.965127230000000,  0.008142050000000 ]    mass: 32.065000    reduced_to: 51  - symbol: S  # 52    coordinates: [  0.355601520000000,  0.125672140000000,  0.626084500000000 ]    mass: 32.065000    reduced_to: 52  - symbol: S  # 53    coordinates: [  0.185540260000000,  0.034872770000000,  0.508142050000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 54    coordinates: [  0.118906150000000,  0.457779880000000,  0.601383850000000 ]    mass: 32.065000    reduced_to: 54  - symbol: S  # 55    coordinates: [  0.134050390000000,  0.075743920000000,  0.560169840000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 56    coordinates: [  0.308802720000000,  0.915639090000000,  0.461921240000000 ]    mass: 32.065000    reduced_to: 56  - symbol: S  # 57    coordinates: [  0.043311460000000,  0.076551200000000,  0.436627940000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 58    coordinates: [  0.355601520000000,  0.874327860000000,  0.126084500000000 ]    mass: 32.065000    reduced_to: 58  - symbol: S  # 59    coordinates: [  0.455528600000000,  0.512744880000000,  0.716301910000000 ]    mass: 32.065000    reduced_to: 59  - symbol: S  # 60    coordinates: [  0.076114600000000,  0.300485010000000,  0.628616200000000 ]    mass: 32.065000    reduced_to: 60  - symbol: S  # 61    coordinates: [  0.423885400000000,  0.199514990000000,  0.371383800000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 62    coordinates: [  0.381093850000000,  0.042220120000000,  0.398616150000000 ]    mass: 32.065000    reduced_to: 62  - symbol: S  # 63    coordinates: [  0.270798560000000,  0.912751390000000,  0.999102920000000 ]    mass: 32.065000    reduced_to: 63  - 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