# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a5d2f8e8-a491-4b39-91ec-01f7e926ee32/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 Rb3PbCl5 / Pnma (62) / materials id 29883](https://mdr.nims.go.jp/datasets/894318da-c6be-44ff-9a67-7d51f0fd6da3)

## 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: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     8.607376170000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    15.738554190000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.281020410000000 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.393789320000000,  0.875257680000000,  0.126035070000000 ]    mass: 35.453000  - symbol: Cl # 2    coordinates: [  0.106210680000000,  0.124742320000000,  0.626035070000000 ]    mass: 35.453000  - symbol: Cl # 3    coordinates: [  0.893789320000000,  0.624742320000000,  0.373964930000000 ]    mass: 35.453000  - symbol: Cl # 4    coordinates: [  0.606210680000000,  0.375257680000000,  0.873964930000000 ]    mass: 35.453000  - symbol: Cl # 5    coordinates: [  0.606210680000000,  0.124742320000000,  0.873964930000000 ]    mass: 35.453000  - symbol: Cl # 6    coordinates: [  0.893789320000000,  0.875257680000000,  0.373964930000000 ]    mass: 35.453000  - symbol: Cl # 7    coordinates: [  0.106210680000000,  0.375257680000000,  0.626035070000000 ]    mass: 35.453000  - symbol: Cl # 8    coordinates: [  0.393789320000000,  0.624742320000000,  0.126035070000000 ]    mass: 35.453000  - symbol: Cl # 9    coordinates: [  0.943853920000000,  0.116023020000000,  0.174895360000000 ]    mass: 35.453000  - symbol: Cl # 10    coordinates: [  0.556146080000000,  0.883976980000000,  0.674895360000000 ]    mass: 35.453000  - symbol: Cl # 11    coordinates: [  0.443853920000000,  0.383976980000000,  0.325104640000000 ]    mass: 35.453000  - symbol: Cl # 12    coordinates: [  0.056146080000000,  0.616023020000000,  0.825104640000000 ]    mass: 35.453000  - symbol: Cl # 13    coordinates: [  0.056146080000000,  0.883976980000000,  0.825104640000000 ]    mass: 35.453000  - symbol: Cl # 14    coordinates: [  0.443853920000000,  0.116023020000000,  0.325104640000000 ]    mass: 35.453000  - symbol: Cl # 15    coordinates: [  0.556146080000000,  0.616023020000000,  0.674895360000000 ]    mass: 35.453000  - symbol: Cl # 16    coordinates: [  0.943853920000000,  0.383976980000000,  0.174895360000000 ]    mass: 35.453000  - symbol: Cl # 17    coordinates: [  0.271394530000000,  0.250000000000000,  0.025650820000000 ]    mass: 35.453000  - symbol: Cl # 18    coordinates: [  0.228605470000000,  0.750000000000000,  0.525650820000000 ]    mass: 35.453000  - symbol: Cl # 19    coordinates: [  0.771394530000000,  0.250000000000000,  0.474349180000000 ]    mass: 35.453000  - symbol: Cl # 20    coordinates: [  0.728605470000000,  0.750000000000000,  0.974349180000000 ]    mass: 35.453000  - symbol: Rb # 21    coordinates: [  0.258948580000000,  0.047313640000000,  0.971578540000000 ]    mass: 85.467800  - symbol: Rb # 22    coordinates: [  0.241051420000000,  0.952686360000000,  0.471578540000000 ]    mass: 85.467800  - symbol: Rb # 23    coordinates: [  0.758948580000000,  0.452686360000000,  0.528421460000000 ]    mass: 85.467800  - symbol: Rb # 24    coordinates: [  0.741051420000000,  0.547313640000000,  0.028421460000000 ]    mass: 85.467800  - symbol: Rb # 25    coordinates: [  0.741051420000000,  0.952686360000000,  0.028421460000000 ]    mass: 85.467800  - symbol: Rb # 26    coordinates: [  0.758948580000000,  0.047313640000000,  0.528421460000000 ]    mass: 85.467800  - symbol: Rb # 27    coordinates: [  0.241051420000000,  0.547313640000000,  0.471578540000000 ]    mass: 85.467800  - symbol: Rb # 28    coordinates: [  0.258948580000000,  0.452686360000000,  0.971578540000000 ]    mass: 85.467800  - symbol: Rb # 29    coordinates: [  0.084385920000000,  0.750000000000000,  0.140633000000000 ]    mass: 85.467800  - symbol: Rb # 30    coordinates: [  0.415614080000000,  0.250000000000000,  0.640633000000000 ]    mass: 85.467800  - symbol: Rb # 31    coordinates: [  0.584385920000000,  0.750000000000000,  0.359367000000000 ]    mass: 85.467800  - symbol: Rb # 32    coordinates: [  0.915614080000000,  0.250000000000000,  0.859367000000000 ]    mass: 85.467800  - symbol: Pb # 33    coordinates: [  0.931520240000000,  0.750000000000000,  0.645675330000000 ]    mass: 207.200000  - symbol: Pb # 34    coordinates: [  0.568479760000000,  0.250000000000000,  0.145675330000000 ]    mass: 207.200000  - symbol: Pb # 35    coordinates: [  0.431520240000000,  0.750000000000000,  0.854324670000000 ]    mass: 207.200000  - symbol: Pb # 36    coordinates: [  0.068479760000000,  0.250000000000000,  0.354324670000000 ]    mass: 207.200000  reciprocal_lattice: # without 2pi  - [     0.116179423351495,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.063538237879270,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.120758064886837 ] # c*unit_cell:  lattice:  - [     8.607376170000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    15.738554190000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.281020410000000 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.393789320000000,  0.875257680000000,  0.126035070000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.106210680000000,  0.124742320000000,  0.626035070000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 3    coordinates: [  0.893789320000000,  0.624742320000000,  0.373964930000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 4    coordinates: [  0.606210680000000,  0.375257680000000,  0.873964930000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 5    coordinates: [  0.606210680000000,  0.124742320000000,  0.873964930000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 6    coordinates: [  0.893789320000000,  0.875257680000000,  0.373964930000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 7    coordinates: [  0.106210680000000,  0.375257680000000,  0.626035070000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 8    coordinates: [  0.393789320000000,  0.624742320000000,  0.126035070000000 ]    mass: 35.453000    reduced_to: 8  - symbol: Cl # 9    coordinates: [  0.943853920000000,  0.116023020000000,  0.174895360000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 10    coordinates: [  0.556146080000000,  0.883976980000000,  0.674895360000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 11    coordinates: [  0.443853920000000,  0.383976980000000,  0.325104640000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 12    coordinates: [  0.056146080000000,  0.616023020000000,  0.825104640000000 ]    mass: 35.453000    reduced_to: 12  - symbol: Cl # 13    coordinates: [  0.056146080000000,  0.883976980000000,  0.825104640000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 14    coordinates: [  0.443853920000000,  0.116023020000000,  0.325104640000000 ]    mass: 35.453000    reduced_to: 14  - symbol: Cl # 15    coordinates: [  0.556146080000000,  0.616023020000000,  0.674895360000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 16    coordinates: [  0.943853920000000,  0.383976980000000,  0.174895360000000 ]    mass: 35.453000    reduced_to: 16  - symbol: Cl # 17    coordinates: [  0.271394530000000,  0.250000000000000,  0.025650820000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 18    coordinates: [  0.228605470000000,  0.750000000000000,  0.525650820000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 19    coordinates: [  0.771394530000000,  0.250000000000000,  0.474349180000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 20    coordinates: [  0.728605470000000,  0.750000000000000,  0.974349180000000 ]    mass: 35.453000    reduced_to: 20  - symbol: Rb # 21    coordinates: [  0.258948580000000,  0.047313640000000,  0.971578540000000 ]    mass: 85.467800    reduced_to: 21  - symbol: Rb # 22    coordinates: [  0.241051420000000,  0.952686360000000,  0.471578540000000 ]    mass: 85.467800    reduced_to: 22  - symbol: Rb # 23    coordinates: [  0.758948580000000,  0.452686360000000,  0.528421460000000 ]    mass: 85.467800    reduced_to: 23  - symbol: Rb # 24    coordinates: [  0.741051420000000,  0.547313640000000,  0.028421460000000 ]    mass: 85.467800    reduced_to: 24  - symbol: Rb # 25    coordinates: [  0.741051420000000,  0.952686360000000,  0.028421460000000 ]    mass: 85.467800    reduced_to: 25  - symbol: Rb # 26    coordinates: [  0.758948580000000,  0.047313640000000,  0.528421460000000 ]    mass: 85.467800    reduced_to: 26  - symbol: Rb # 27    coordinates: [  0.241051420000000,  0.547313640000000,  0.471578540000000 ]    mass: 85.467800    reduced_to: 27  - symbol: Rb # 28    coordinates: [  0.258948580000000,  0.452686360000000,  0.971578540000000 ]    mass: 85.467800    reduced_to: 28  - symbol: Rb # 29    coordinates: [  0.084385920000000,  0.750000000000000,  0.140633000000000 ]    mass: 85.467800    reduced_to: 29  - symbol: Rb # 30    coordinates: [  0.415614080000000,  0.250000000000000,  0.640633000000000 ]    mass: 85.467800    reduced_to: 30  - symbol: Rb # 31    coordinates: [  0.584385920000000,  0.750000000000000,  0.359367000000000 ]    mass: 85.467800    reduced_to: 31  - symbol: Rb # 32    coordinates: [  0.915614080000000,  0.250000000000000,  0.859367000000000 ]    mass: 85.467800    reduced_to: 32  - symbol: Pb # 33    coordinates: [  0.931520240000000,  0.750000000000000,  0.645675330000000 ]    mass: 207.200000    reduced_to: 33  - symbol: Pb # 34    coordinates: [  0.568479760000000,  0.250000000000000,  0.145675330000000 ]    mass: 207.200000    reduced_to: 34  - symbol: Pb # 35    coordinates: [  0.431520240000000,  0.750000000000000,  0.854324670000000 ]    mass: 207.200000    reduced_to: 35  - symbol: Pb # 36    coordinates: [  0.068479760000000,  0.250000000000000,  0.354324670000000 ]    mass: 207.200000    reduced_to: 36supercell:  lattice:  - [    17.214752340000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    15.738554190000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.562040820000000 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.196894660000000,  0.875257680000000,  0.063017535000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.696894660000000,  0.875257680000000,  0.063017535000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 3    coordinates: [  0.196894660000000,  0.875257680000000,  0.563017535000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 4    coordinates: [  0.696894660000000,  0.875257680000000,  0.563017535000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 5    coordinates: [  0.053105340000000,  0.124742320000000,  0.313017535000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 6    coordinates: [  0.553105340000000,  0.124742320000000,  0.313017535000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 7    coordinates: [  0.053105340000000,  0.124742320000000,  0.813017535000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 8    coordinates: [  0.553105340000000,  0.124742320000000,  0.813017535000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 9    coordinates: [  0.446894660000000,  0.624742320000000,  0.186982465000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 10    coordinates: [  0.946894660000000,  0.624742320000000,  0.186982465000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 11    coordinates: [  0.446894660000000,  0.624742320000000,  0.686982465000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 12    coordinates: [  0.946894660000000,  0.624742320000000,  0.686982465000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 13    coordinates: [  0.303105340000000,  0.375257680000000,  0.436982465000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 14    coordinates: [  0.803105340000000,  0.375257680000000,  0.436982465000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 15    coordinates: [  0.303105340000000,  0.375257680000000,  0.936982465000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 16    coordinates: [  0.803105340000000,  0.375257680000000,  0.936982465000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 17    coordinates: [  0.303105340000000,  0.124742320000000,  0.436982465000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 18    coordinates: [  0.803105340000000,  0.124742320000000,  0.436982465000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 19    coordinates: [  0.303105340000000,  0.124742320000000,  0.936982465000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 20    coordinates: [  0.803105340000000,  0.124742320000000,  0.936982465000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 21    coordinates: [  0.446894660000000,  0.875257680000000,  0.186982465000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 22    coordinates: [  0.946894660000000,  0.875257680000000,  0.186982465000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 23    coordinates: [  0.446894660000000,  0.875257680000000,  0.686982465000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 24    coordinates: [  0.946894660000000,  0.875257680000000,  0.686982465000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 25    coordinates: [  0.053105340000000,  0.375257680000000,  0.313017535000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 26    coordinates: [  0.553105340000000,  0.375257680000000,  0.313017535000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 27    coordinates: [  0.053105340000000,  0.375257680000000,  0.813017535000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 28    coordinates: [  0.553105340000000,  0.375257680000000,  0.813017535000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 29    coordinates: [  0.196894660000000,  0.624742320000000,  0.063017535000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 30    coordinates: [  0.696894660000000,  0.624742320000000,  0.063017535000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 31    coordinates: [  0.196894660000000,  0.624742320000000,  0.563017535000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 32    coordinates: [  0.696894660000000,  0.624742320000000,  0.563017535000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 33    coordinates: [  0.471926960000000,  0.116023020000000,  0.087447680000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 34    coordinates: [  0.971926960000000,  0.116023020000000,  0.087447680000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 35    coordinates: [  0.471926960000000,  0.116023020000000,  0.587447680000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 36    coordinates: [  0.971926960000000,  0.116023020000000,  0.587447680000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 37    coordinates: [  0.278073040000000,  0.883976980000000,  0.337447680000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 38    coordinates: [  0.778073040000000,  0.883976980000000,  0.337447680000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 39    coordinates: [  0.278073040000000,  0.883976980000000,  0.837447680000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 40    coordinates: [  0.778073040000000,  0.883976980000000,  0.837447680000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 41    coordinates: [  0.221926960000000,  0.383976980000000,  0.162552320000000 ]    mass: 35.453000    reduced_to: 41  - symbol: Cl # 42    coordinates: [  0.721926960000000,  0.383976980000000,  0.162552320000000 ]    mass: 35.453000    reduced_to: 41  - symbol: Cl # 43    coordinates: [  0.221926960000000,  0.383976980000000,  0.662552320000000 ]    mass: 35.453000    reduced_to: 41  - symbol: Cl # 44    coordinates: [  0.721926960000000,  0.383976980000000,  0.662552320000000 ]    mass: 35.453000    reduced_to: 41  - symbol: Cl # 45    coordinates: [  0.028073040000000,  0.616023020000000,  0.412552320000000 ]    mass: 35.453000    reduced_to: 45  - symbol: Cl # 46    coordinates: [  0.528073040000000,  0.616023020000000,  0.412552320000000 ]    mass: 35.453000    reduced_to: 45  - symbol: Cl # 47    coordinates: [  0.028073040000000,  0.616023020000000,  0.912552320000000 ]    mass: 35.453000    reduced_to: 45  - symbol: Cl # 48    coordinates: [  0.528073040000000,  0.616023020000000,  0.912552320000000 ]    mass: 35.453000    reduced_to: 45  - symbol: Cl # 49    coordinates: [  0.028073040000000,  0.883976980000000,  0.412552320000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 50    coordinates: [  0.528073040000000,  0.883976980000000,  0.412552320000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 51    coordinates: [  0.028073040000000,  0.883976980000000,  0.912552320000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 52    coordinates: [  0.528073040000000,  0.883976980000000,  0.912552320000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 53    coordinates: [  0.221926960000000,  0.116023020000000,  0.162552320000000 ]    mass: 35.453000    reduced_to: 53  - symbol: Cl # 54    coordinates: [  0.721926960000000,  0.116023020000000,  0.162552320000000 ]    mass: 35.453000    reduced_to: 53  - symbol: Cl # 55    coordinates: [  0.221926960000000,  0.116023020000000,  0.662552320000000 ]    mass: 35.453000    reduced_to: 53  - symbol: Cl # 56    coordinates: [  0.721926960000000,  0.116023020000000,  0.662552320000000 ]    mass: 35.453000    reduced_to: 53  - symbol: Cl # 57    coordinates: [  0.278073040000000,  0.616023020000000,  0.337447680000000 ]    mass: 35.453000    reduced_to: 57  - 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