# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b1ab6de0-38c9-41f1-ba43-979a793b8f5a/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 Cs3In2Cl9 / R-3c (167) / materials id 27172](https://mdr.nims.go.jp/datasets/ac4890a1-9f8f-4a53-b084-46b2a1862fe9)

## 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: "R-3c"  number: 167  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,   1 ]primitive_cell:  lattice:  - [     6.308328446666672,     3.642115129999996,     6.102622213333327 ] # a  - [    -6.308328453333327,     3.642115129999996,     6.102622213333327 ] # b  - [     0.000000006666673,    -7.284230260000003,     6.102622213333327 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.411969980000000,  0.578983550000000,  0.235677810000000 ]    mass: 35.453000  - symbol: Cl # 2    coordinates: [  0.235677810000000,  0.411969980000000,  0.578983550000000 ]    mass: 35.453000  - symbol: Cl # 3    coordinates: [  0.578983550000000,  0.235677810000000,  0.411969980000000 ]    mass: 35.453000  - symbol: Cl # 4    coordinates: [  0.088030020000000,  0.264322190000000,  0.921016460000000 ]    mass: 35.453000  - symbol: Cl # 5    coordinates: [  0.921016460000000,  0.088030020000000,  0.264322190000000 ]    mass: 35.453000  - symbol: Cl # 6    coordinates: [  0.264322190000000,  0.921016460000000,  0.088030020000000 ]    mass: 35.453000  - symbol: Cl # 7    coordinates: [  0.588030010000000,  0.421016450000001,  0.764322190000000 ]    mass: 35.453000  - symbol: Cl # 8    coordinates: [  0.764322190000000,  0.588030010000001,  0.421016450000000 ]    mass: 35.453000  - symbol: Cl # 9    coordinates: [  0.421016450000000,  0.764322190000001,  0.588030010000000 ]    mass: 35.453000  - symbol: Cl # 10    coordinates: [  0.911969990000000,  0.735677810000001,  0.078983550000000 ]    mass: 35.453000  - symbol: Cl # 11    coordinates: [  0.595914130000000,  0.750000000000001,  0.904085880000000 ]    mass: 35.453000  - symbol: Cl # 12    coordinates: [  0.750000000000000,  0.904085880000001,  0.595914130000000 ]    mass: 35.453000  - symbol: Cl # 13    coordinates: [  0.904085880000000,  0.595914130000001,  0.750000000000000 ]    mass: 35.453000  - symbol: Cl # 14    coordinates: [  0.404085880000000,  0.250000000000003,  0.095914130000000 ]    mass: 35.453000  - symbol: Cl # 15    coordinates: [  0.250000000000000,  0.095914130000003,  0.404085880000000 ]    mass: 35.453000  - symbol: Cl # 16    coordinates: [  0.095914130000000,  0.404085880000003,  0.250000000000000 ]    mass: 35.453000  - symbol: Cl # 17    coordinates: [  0.735677810000000,  0.078983550000001,  0.911969990000000 ]    mass: 35.453000  - symbol: Cl # 18    coordinates: [  0.078983550000000,  0.911969990000000,  0.735677810000000 ]    mass: 35.453000  - symbol: In # 19    coordinates: [  0.847628380000000,  0.847628390000002,  0.847628380000000 ]    mass: 114.818000  - symbol: In # 20    coordinates: [  0.652371610000000,  0.652371620000001,  0.652371610000000 ]    mass: 114.818000  - symbol: In # 21    coordinates: [  0.152371610000000,  0.152371620000002,  0.152371610000000 ]    mass: 114.818000  - symbol: In # 22    coordinates: [  0.347628380000000,  0.347628390000000,  0.347628380000000 ]    mass: 114.818000  - symbol: Cs # 23    coordinates: [  0.750000000000000,  0.410059870000000,  0.089940120000000 ]    mass: 132.905452  - symbol: Cs # 24    coordinates: [  0.089940120000000,  0.750000000000000,  0.410059870000000 ]    mass: 132.905452  - symbol: Cs # 25    coordinates: [  0.410059870000000,  0.089940120000000,  0.750000000000000 ]    mass: 132.905452  - symbol: Cs # 26    coordinates: [  0.250000000000000,  0.589940130000001,  0.910059870000000 ]    mass: 132.905452  - symbol: Cs # 27    coordinates: [  0.910059870000000,  0.250000000000001,  0.589940130000000 ]    mass: 132.905452  - symbol: Cs # 28    coordinates: [  0.589940130000000,  0.910059870000001,  0.250000000000000 ]    mass: 132.905452  reciprocal_lattice: # without 2pi  - [     0.079260299136771,     0.045760955099425,     0.054621328615927 ] # a*  - [    -0.079260299136771,     0.045760954954344,     0.054621328615927 ] # b*  - [     0.000000000000000,    -0.091521910053770,     0.054621328615927 ] # c*unit_cell:  lattice:  - [    12.616656900000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -6.308328460000000,    10.926345390000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.307866640000000 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.336426200000000,  0.839865970000000,  0.075543780000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.160134030000000,  0.496560230000000,  0.075543780000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 3    coordinates: [  0.503439770000000,  0.663573800000000,  0.075543780000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 4    coordinates: [  0.996907130000000,  0.170106430000000,  0.091122890000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 5    coordinates: [  0.829893570000000,  0.826800700000000,  0.091122890000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 6    coordinates: [  0.173199300000000,  0.003092870000000,  0.091122890000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 7    coordinates: [  0.330240460000000,  0.493467360000000,  0.257789550000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 8    coordinates: [  0.506532640000000,  0.836773100000000,  0.257789550000000 ]    mass: 35.453000    reduced_to: 8  - symbol: Cl # 9    coordinates: [  0.163226900000000,  0.669759540000000,  0.257789550000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 10    coordinates: [  0.669759540000000,  0.163226900000000,  0.242210450000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 11    coordinates: [  0.179247460000000,  0.512580790000000,  0.416666670000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 12    coordinates: [  0.333333330000000,  0.820752540000000,  0.416666670000000 ]    mass: 35.453000    reduced_to: 12  - symbol: Cl # 13    coordinates: [  0.487419210000000,  0.666666670000000,  0.416666670000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 14    coordinates: [  0.487419210000000,  0.820752540000000,  0.916666670000000 ]    mass: 35.453000    reduced_to: 14  - symbol: Cl # 15    coordinates: [  0.333333330000000,  0.512580790000000,  0.916666670000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 16    coordinates: [  0.179247460000000,  0.666666670000000,  0.916666670000000 ]    mass: 35.453000    reduced_to: 16  - symbol: Cl # 17    coordinates: [  0.493467360000000,  0.330240460000000,  0.242210450000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 18    coordinates: [  0.836773100000000,  0.506532640000000,  0.242210450000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 19    coordinates: [  0.003092870000000,  0.173199300000000,  0.408877110000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 20    coordinates: [  0.826800700000000,  0.829893570000000,  0.408877110000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 21    coordinates: [  0.170106430000000,  0.996907130000000,  0.408877110000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 22    coordinates: [  0.663573800000000,  0.503439770000000,  0.424456220000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 23    coordinates: [  0.496560230000000,  0.160134030000000,  0.424456220000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 24    coordinates: [  0.839865970000000,  0.336426200000000,  0.424456220000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 25    coordinates: [  0.996907130000000,  0.826800700000000,  0.591122890000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 26    coordinates: [  0.173199300000000,  0.170106430000000,  0.591122890000000 ]    mass: 35.453000    reduced_to: 8  - symbol: Cl # 27    coordinates: [  0.829893570000000,  0.003092870000000,  0.591122890000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 28    coordinates: [  0.336426200000000,  0.496560230000000,  0.575543780000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 29    coordinates: [  0.845914130000000,  0.845914130000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 30    coordinates: [  0.000000000000000,  0.154085870000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 12  - symbol: Cl # 31    coordinates: [  0.154085870000000,  0.000000000000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 32    coordinates: [  0.154085870000000,  0.154085870000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 14  - symbol: Cl # 33    coordinates: [  0.000000000000000,  0.845914130000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 34    coordinates: [  0.845914130000000,  0.000000000000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 16  - symbol: Cl # 35    coordinates: [  0.160134030000000,  0.663573800000000,  0.575543780000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 36    coordinates: [  0.503439770000000,  0.839865970000000,  0.575543780000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 37    coordinates: [  0.669759540000000,  0.506532640000000,  0.742210450000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 38    coordinates: [  0.493467360000000,  0.163226900000000,  0.742210450000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 39    coordinates: [  0.836773100000000,  0.330240460000000,  0.742210450000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 40    coordinates: [  0.330240460000000,  0.836773100000000,  0.757789550000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 41    coordinates: [  0.163226900000000,  0.493467360000000,  0.757789550000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 42    coordinates: [  0.506532640000000,  0.669759540000000,  0.757789550000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 43    coordinates: [  0.663573800000000,  0.160134030000000,  0.924456220000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 44    coordinates: [  0.839865970000000,  0.503439770000000,  0.924456220000000 ]    mass: 35.453000    reduced_to: 8  - symbol: Cl # 45    coordinates: [  0.496560230000000,  0.336426200000000,  0.924456220000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 46    coordinates: [  0.003092870000000,  0.829893570000000,  0.908877110000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 47    coordinates: [  0.512580790000000,  0.179247460000000,  0.083333330000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 48    coordinates: [  0.666666670000000,  0.487419210000000,  0.083333330000000 ]    mass: 35.453000    reduced_to: 12  - symbol: Cl # 49    coordinates: [  0.820752540000000,  0.333333330000000,  0.083333330000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 50    coordinates: [  0.820752540000000,  0.487419210000000,  0.583333330000000 ]    mass: 35.453000    reduced_to: 14  - symbol: Cl # 51    coordinates: [  0.666666670000000,  0.179247460000000,  0.583333330000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 52    coordinates: [  0.512580790000000,  0.333333330000000,  0.583333330000000 ]    mass: 35.453000    reduced_to: 16  - symbol: Cl # 53    coordinates: [  0.826800700000000,  0.996907130000000,  0.908877110000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 54    coordinates: [  0.170106430000000,  0.173199300000000,  0.908877110000000 ]    mass: 35.453000    reduced_to: 18  - symbol: In # 55    coordinates: [  0.333333330000000,  0.666666670000000,  0.514295050000000 ]    mass: 114.818000    reduced_to: 55  - symbol: In # 56    coordinates: [  0.333333330000000,  0.666666670000000,  0.319038280000000 ]    mass: 114.818000    reduced_to: 56  - symbol: In # 57    coordinates: [  0.333333330000000,  0.666666670000000,  0.819038280000000 ]    mass: 114.818000    reduced_to: 57  - symbol: In # 58    coordinates: [  0.333333330000000,  0.666666670000000,  0.014295050000000 ]    mass: 114.818000    reduced_to: 58  - symbol: In # 59    coordinates: [  0.000000000000000,  0.000000000000000,  0.847628380000000 ]    mass: 114.818000    reduced_to: 55  - symbol: In # 60    coordinates: [  0.000000000000000,  0.000000000000000,  0.652371620000000 ]    mass: 114.818000    reduced_to: 56  - symbol: In # 61    coordinates: [  0.000000000000000,  0.000000000000000,  0.152371620000000 ]    mass: 114.818000    reduced_to: 57  - symbol: In # 62    coordinates: [  0.000000000000000,  0.000000000000000,  0.347628380000000 ]    mass: 114.818000    reduced_to: 58  - symbol: In # 63    coordinates: [  0.666666670000000,  0.333333330000000,  0.180961720000000 ]    mass: 114.818000    reduced_to: 55  - symbol: In # 64    coordinates: [  0.666666670000000,  0.333333330000000,  0.985704950000000 ]    mass: 114.818000    reduced_to: 56  - symbol: In # 65    coordinates: [  0.666666670000000,  0.333333330000000,  0.485704950000000 ]    mass: 114.818000    reduced_to: 57  - symbol: In # 66    coordinates: [  0.666666670000000,  0.333333330000000,  0.680961720000000 ]    mass: 114.818000    reduced_to: 58  - symbol: Cs # 67    coordinates: [  0.666666670000000,  0.993393210000000,  0.083333330000000 ]    mass: 132.905452    reduced_to: 67  - symbol: Cs # 68    coordinates: [  0.006606790000000,  0.673273460000000,  0.083333330000000 ]    mass: 132.905452    reduced_to: 68  - symbol: Cs # 69    coordinates: [  0.326726540000000,  0.333333330000000,  0.083333330000000 ]    mass: 132.905452    reduced_to: 69  - symbol: Cs # 70    coordinates: [  0.000000000000000,  0.339940130000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 70  - symbol: Cs # 71    coordinates: [  0.660059870000000,  0.660059870000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 71  - symbol: Cs # 72    coordinates: [  0.339940130000000,  0.000000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 72  - symbol: Cs # 73    coordinates: [  0.333333330000000,  0.326726540000000,  0.416666670000000 ]    mass: 132.905452    reduced_to: 67  - symbol: Cs # 74    coordinates: [  0.673273460000000,  0.006606790000000,  0.416666670000000 ]    mass: 132.905452    reduced_to: 68  - symbol: Cs # 75    coordinates: [  0.993393210000000,  0.666666670000000,  0.416666670000000 ]    mass: 132.905452    reduced_to: 69  - symbol: Cs # 76    coordinates: [  0.666666670000000,  0.673273460000000,  0.583333330000000 ]    mass: 132.905452    reduced_to: 70  - symbol: Cs # 77    coordinates: [  0.326726540000000,  0.993393210000000,  0.583333330000000 ]    mass: 132.905452    reduced_to: 71  - symbol: Cs # 78    coordinates: [  0.006606790000000,  0.333333330000000,  0.583333330000000 ]    mass: 132.905452    reduced_to: 72  - symbol: Cs # 79    coordinates: [  0.000000000000000,  0.660059870000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 67  - symbol: Cs # 80    coordinates: [  0.339940130000000,  0.339940130000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 68  - symbol: Cs # 81    coordinates: [  0.660059870000000,  0.000000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 69  - symbol: Cs # 82    coordinates: [  0.333333330000000,  0.006606790000000,  0.916666670000000 ]    mass: 132.905452    reduced_to: 70  - symbol: Cs # 83    coordinates: [  0.993393210000000,  0.326726540000000,  0.916666670000000 ]    mass: 132.905452    reduced_to: 71  - symbol: Cs # 84    coordinates: [  0.673273460000000,  0.666666670000000,  0.916666670000000 ]    mass: 132.905452    reduced_to: 72supercell:  lattice:  - [    12.616656900000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -6.308328460000000,    10.926345390000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.307866640000000 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.336426200000000,  0.839865970000000,  0.075543780000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.160134030000000,  0.496560230000000,  0.075543780000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 3    coordinates: [  0.503439770000000,  0.663573800000000,  0.075543780000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 4    coordinates: [  0.996907130000000,  0.170106430000000,  0.091122890000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 5    coordinates: [  0.829893570000000,  0.826800700000000,  0.091122890000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 6    coordinates: [  0.173199300000000,  0.003092870000000,  0.091122890000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 7    coordinates: [  0.330240460000000,  0.493467360000000,  0.257789550000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 8    coordinates: [  0.506532640000000,  0.836773100000000,  0.257789550000000 ]    mass: 35.453000    reduced_to: 8  - symbol: Cl # 9    coordinates: [  0.163226900000000,  0.669759540000000,  0.257789550000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 10    coordinates: [  0.669759540000000,  0.163226900000000,  0.242210450000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 11    coordinates: [  0.179247460000000,  0.512580790000000,  0.416666670000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 12    coordinates: [  0.333333330000000,  0.820752540000000,  0.416666670000000 ]    mass: 35.453000    reduced_to: 12  - symbol: Cl # 13    coordinates: [  0.487419210000000,  0.666666670000000,  0.416666670000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 14    coordinates: [  0.487419210000000,  0.820752540000000,  0.916666670000000 ]    mass: 35.453000    reduced_to: 14  - symbol: Cl # 15    coordinates: [  0.333333330000000,  0.512580790000000,  0.916666670000000 ]    mass: 35.453000    reduced_to: 15  - 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