# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9dbcc5f0-02b1-42f0-8638-cba1ecd98bbb/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 Ba9(LaS6)2 / C2/m (12) / materials id 675219](https://mdr.nims.go.jp/datasets/9fa8522c-a39c-4f3b-86b2-fd91d1ba257c)

## 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/m"  number: 12  Hall_symbol: "-C 2y"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,   1 ]primitive_cell:  lattice:  - [     3.840062005000000,    -6.650834450000000,    -0.000108790000000 ] # a  - [     3.840062005000000,     6.650834450000000,    -0.000108790000000 ] # b  - [    -2.559763050000000,     0.000000000000000,    14.345586429999999 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.758628650000000,  0.758628650000000,  0.240591910000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 137.327000  - symbol: Ba # 3    coordinates: [  0.079934220000000,  0.401094400000000,  0.240248620000000 ]    mass: 137.327000  - symbol: Ba # 4    coordinates: [  0.830558750000000,  0.169441250000000,  0.500000000000000 ]    mass: 137.327000  - symbol: Ba # 5    coordinates: [  0.598905600000000,  0.920065780000000,  0.759751380000000 ]    mass: 137.327000  - symbol: Ba # 6    coordinates: [  0.169441250000000,  0.830558750000000,  0.500000000000000 ]    mass: 137.327000  - symbol: Ba # 7    coordinates: [  0.920065780000000,  0.598905600000000,  0.759751380000000 ]    mass: 137.327000  - symbol: Ba # 8    coordinates: [  0.401094400000000,  0.079934220000000,  0.240248620000000 ]    mass: 137.327000  - symbol: Ba # 9    coordinates: [  0.241371350000000,  0.241371350000000,  0.759408090000000 ]    mass: 137.327000  - symbol: La # 10    coordinates: [  0.333364870000000,  0.666635130000000,  0.000000000000000 ]    mass: 138.905470  - symbol: La # 11    coordinates: [  0.666635130000000,  0.333364870000000,  0.000000000000000 ]    mass: 138.905470  - symbol: S  # 12    coordinates: [  0.670551040000000,  0.037199020000000,  0.111552810000000 ]    mass: 32.065000  - symbol: S  # 13    coordinates: [  0.456418940000000,  0.789263340000000,  0.368195250000000 ]    mass: 32.065000  - symbol: S  # 14    coordinates: [  0.037199020000000,  0.670551040000000,  0.111552810000000 ]    mass: 32.065000  - symbol: S  # 15    coordinates: [  0.210736660000000,  0.543581060000000,  0.631804750000000 ]    mass: 32.065000  - symbol: S  # 16    coordinates: [  0.789263340000000,  0.456418940000000,  0.368195250000000 ]    mass: 32.065000  - symbol: S  # 17    coordinates: [  0.962800980000000,  0.329448960000000,  0.888447190000000 ]    mass: 32.065000  - symbol: S  # 18    coordinates: [  0.403558720000000,  0.403558720000000,  0.111520480000000 ]    mass: 32.065000  - symbol: S  # 19    coordinates: [  0.543581060000000,  0.210736660000000,  0.631804750000000 ]    mass: 32.065000  - symbol: S  # 20    coordinates: [  0.124264930000000,  0.124264930000000,  0.374498310000000 ]    mass: 32.065000  - symbol: S  # 21    coordinates: [  0.329448960000000,  0.962800980000000,  0.888447190000000 ]    mass: 32.065000  - symbol: S  # 22    coordinates: [  0.875735070000000,  0.875735070000000,  0.625501690000000 ]    mass: 32.065000  - symbol: S  # 23    coordinates: [  0.596441280000000,  0.596441280000000,  0.888479520000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [     0.130206889088246,    -0.075178536431620,     0.023233541909903 ] # a*  - [     0.130206889088246,     0.075178536431620,     0.023233541909903 ] # b*  - [     0.000001974852340,     0.000000000000000,     0.069708203288421 ] # c*unit_cell:  lattice:  - [     7.680124010000000,     0.000000000000000,    -0.000217580000000 ] # a  - [     0.000000000000000,    13.301668899999999,     0.000000000000000 ] # b  - [    -2.559763050000000,     0.000000000000000,    14.345586429999999 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.258628650000000,  0.500000000000000,  0.240591910000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.740514310000000,  0.660580090000000,  0.240248620000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.000000000000000,  0.169441250000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 5    coordinates: [  0.259485690000000,  0.660580090000000,  0.759751380000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.000000000000000,  0.830558750000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 7    coordinates: [  0.259485690000000,  0.339419910000000,  0.759751380000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 8    coordinates: [  0.740514310000000,  0.339419910000000,  0.240248620000000 ]    mass: 137.327000    reduced_to: 8  - symbol: Ba # 9    coordinates: [  0.741371350000000,  0.500000000000000,  0.759408090000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 10    coordinates: [  0.758628650000000,  0.000000000000000,  0.240591910000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 12    coordinates: [  0.240514310000000,  0.160580090000000,  0.240248620000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 13    coordinates: [  0.500000000000000,  0.669441250000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 14    coordinates: [  0.759485690000000,  0.160580090000000,  0.759751380000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 15    coordinates: [  0.500000000000000,  0.330558750000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 16    coordinates: [  0.759485690000000,  0.839419910000000,  0.759751380000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 17    coordinates: [  0.240514310000000,  0.839419910000000,  0.240248620000000 ]    mass: 137.327000    reduced_to: 8  - symbol: Ba # 18    coordinates: [  0.241371350000000,  0.000000000000000,  0.759408090000000 ]    mass: 137.327000    reduced_to: 9  - symbol: La # 19    coordinates: [  0.000000000000000,  0.666635130000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 19  - symbol: La # 20    coordinates: [  0.000000000000000,  0.333364870000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 20  - symbol: La # 21    coordinates: [  0.500000000000000,  0.166635130000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 19  - symbol: La # 22    coordinates: [  0.500000000000000,  0.833364870000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 20  - symbol: S  # 23    coordinates: [  0.853875030000000,  0.183323990000000,  0.111552810000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 24    coordinates: [  0.122841140000000,  0.666422200000000,  0.368195250000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 25    coordinates: [  0.853875030000000,  0.816676010000000,  0.111552810000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.877158860000000,  0.666422200000000,  0.631804750000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 27    coordinates: [  0.122841140000000,  0.333577800000000,  0.368195250000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 28    coordinates: [  0.146124970000000,  0.183323990000000,  0.888447190000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 29    coordinates: [  0.903558720000000,  0.500000000000000,  0.111520480000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 30    coordinates: [  0.877158860000000,  0.333577800000000,  0.631804750000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 31    coordinates: [  0.624264930000000,  0.500000000000000,  0.374498310000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 32    coordinates: [  0.146124970000000,  0.816676010000000,  0.888447190000000 ]    mass: 32.065000    reduced_to: 32  - symbol: S  # 33    coordinates: [  0.375735070000000,  0.500000000000000,  0.625501690000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.096441280000000,  0.500000000000000,  0.888479520000000 ]    mass: 32.065000    reduced_to: 34  - symbol: S  # 35    coordinates: [  0.353875030000000,  0.683323990000000,  0.111552810000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 36    coordinates: [  0.622841140000000,  0.166422200000000,  0.368195250000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 37    coordinates: [  0.353875030000000,  0.316676010000000,  0.111552810000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 38    coordinates: [  0.377158860000000,  0.166422200000000,  0.631804750000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 39    coordinates: [  0.622841140000000,  0.833577800000000,  0.368195250000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 40    coordinates: [  0.646124970000000,  0.683323990000000,  0.888447190000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 41    coordinates: [  0.403558720000000,  0.000000000000000,  0.111520480000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 42    coordinates: [  0.377158860000000,  0.833577800000000,  0.631804750000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 43    coordinates: [  0.124264930000000,  0.000000000000000,  0.374498310000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 44    coordinates: [  0.646124970000000,  0.316676010000000,  0.888447190000000 ]    mass: 32.065000    reduced_to: 32  - symbol: S  # 45    coordinates: [  0.875735070000000,  0.000000000000000,  0.625501690000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 46    coordinates: [  0.596441280000000,  0.000000000000000,  0.888479520000000 ]    mass: 32.065000    reduced_to: 34supercell:  lattice:  - [    15.360248020000000,     0.000000000000000,    -0.000435160000000 ] # a  - [     0.000000000000000,    13.301668899999999,     0.000000000000000 ] # b  - [    -2.559763050000000,     0.000000000000000,    14.345586429999999 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.129314325000000,  0.500000000000000,  0.240591910000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.629314325000000,  0.500000000000000,  0.240591910000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 5    coordinates: [  0.370257155000000,  0.660580090000000,  0.240248620000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.870257155000000,  0.660580090000000,  0.240248620000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 7    coordinates: [  0.000000000000000,  0.169441250000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 8    coordinates: [  0.500000000000000,  0.169441250000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 9    coordinates: [  0.129742845000000,  0.660580090000000,  0.759751380000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 10    coordinates: [  0.629742845000000,  0.660580090000000,  0.759751380000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 11    coordinates: [  0.000000000000000,  0.830558750000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 11  - symbol: Ba # 12    coordinates: [  0.500000000000000,  0.830558750000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 11  - symbol: Ba # 13    coordinates: [  0.129742845000000,  0.339419910000000,  0.759751380000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 14    coordinates: [  0.629742845000000,  0.339419910000000,  0.759751380000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 15    coordinates: [  0.370257155000000,  0.339419910000000,  0.240248620000000 ]    mass: 137.327000    reduced_to: 15  - symbol: Ba # 16    coordinates: [  0.870257155000000,  0.339419910000000,  0.240248620000000 ]    mass: 137.327000    reduced_to: 15  - symbol: Ba # 17    coordinates: [  0.370685675000000,  0.500000000000000,  0.759408090000000 ]    mass: 137.327000    reduced_to: 17  - symbol: Ba # 18    coordinates: [  0.870685675000000,  0.500000000000000,  0.759408090000000 ]    mass: 137.327000    reduced_to: 17  - symbol: Ba # 19    coordinates: [  0.379314325000000,  0.000000000000000,  0.240591910000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 20    coordinates: [  0.879314325000000,  0.000000000000000,  0.240591910000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 21    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 22    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 23    coordinates: [  0.120257155000000,  0.160580090000000,  0.240248620000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 24    coordinates: [  0.620257155000000,  0.160580090000000,  0.240248620000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 25    coordinates: [  0.250000000000000,  0.669441250000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 26    coordinates: [  0.750000000000000,  0.669441250000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 27    coordinates: [  0.379742845000000,  0.160580090000000,  0.759751380000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 28    coordinates: [  0.879742845000000,  0.160580090000000,  0.759751380000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 29    coordinates: [  0.250000000000000,  0.330558750000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 11  - symbol: Ba # 30    coordinates: [  0.750000000000000,  0.330558750000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 11  - symbol: Ba # 31    coordinates: [  0.379742845000000,  0.839419910000000,  0.759751380000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 32    coordinates: [  0.879742845000000,  0.839419910000000,  0.759751380000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 33    coordinates: [  0.120257155000000,  0.839419910000000,  0.240248620000000 ]    mass: 137.327000    reduced_to: 15  - symbol: Ba # 34    coordinates: [  0.620257155000000,  0.839419910000000,  0.240248620000000 ]    mass: 137.327000    reduced_to: 15  - symbol: Ba # 35    coordinates: [  0.120685675000000,  0.000000000000000,  0.759408090000000 ]    mass: 137.327000    reduced_to: 17  - symbol: Ba # 36    coordinates: [  0.620685675000000,  0.000000000000000,  0.759408090000000 ]    mass: 137.327000    reduced_to: 17  - symbol: La # 37    coordinates: [  0.000000000000000,  0.666635130000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 37  - symbol: La # 38    coordinates: [  0.500000000000000,  0.666635130000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 37  - symbol: La # 39    coordinates: [  0.000000000000000,  0.333364870000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 39  - symbol: La # 40    coordinates: [  0.500000000000000,  0.333364870000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 39  - symbol: La # 41    coordinates: [  0.250000000000000,  0.166635130000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 37  - symbol: La # 42    coordinates: [  0.750000000000000,  0.166635130000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 37  - symbol: La # 43    coordinates: [  0.250000000000000,  0.833364870000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 39  - symbol: La # 44    coordinates: [  0.750000000000000,  0.833364870000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 39  - symbol: S  # 45    coordinates: [  0.426937515000000,  0.183323990000000,  0.111552810000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 46    coordinates: [  0.926937515000000,  0.183323990000000,  0.111552810000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 47    coordinates: [  0.061420570000000,  0.666422200000000,  0.368195250000000 ]    mass: 32.065000    reduced_to: 47  - symbol: S  # 48    coordinates: [  0.561420570000000,  0.666422200000000,  0.368195250000000 ]    mass: 32.065000    reduced_to: 47  - symbol: S  # 49    coordinates: [  0.426937515000000,  0.816676010000000,  0.111552810000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 50    coordinates: [  0.926937515000000,  0.816676010000000,  0.111552810000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 51    coordinates: [  0.438579430000000,  0.666422200000000,  0.631804750000000 ]    mass: 32.065000    reduced_to: 51  - symbol: S  # 52    coordinates: [  0.938579430000000,  0.666422200000000,  0.631804750000000 ]    mass: 32.065000    reduced_to: 51  - symbol: S  # 53    coordinates: [  0.061420570000000,  0.333577800000000,  0.368195250000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 54    coordinates: [  0.561420570000000,  0.333577800000000,  0.368195250000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 55    coordinates: [  0.073062485000000,  0.183323990000000,  0.888447190000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 56    coordinates: [  0.573062485000000,  0.183323990000000,  0.888447190000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 57    coordinates: [  0.451779360000000,  0.500000000000000,  0.111520480000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 58    coordinates: [  0.951779360000000,  0.500000000000000,  0.111520480000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 59    coordinates: [  0.438579430000000,  0.333577800000000,  0.631804750000000 ]    mass: 32.065000    reduced_to: 59  - symbol: S  # 60    coordinates: [  0.938579430000000,  0.333577800000000,  0.631804750000000 ]    mass: 32.065000    reduced_to: 59  - symbol: S  # 61    coordinates: [  0.312132465000000,  0.500000000000000,  0.374498310000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 62    coordinates: [  0.812132465000000,  0.500000000000000,  0.374498310000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 63    coordinates: [  0.073062485000000,  0.816676010000000,  0.888447190000000 ]    mass: 32.065000    reduced_to: 63  - symbol: S  # 64    coordinates: [  0.573062485000000,  0.816676010000000,  0.888447190000000 ]    mass: 32.065000    reduced_to: 63  - symbol: S  # 65    coordinates: [  0.187867535000000,  0.500000000000000,  0.625501690000000 ]    mass: 32.065000    reduced_to: 65  - 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