# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/11478016-c357-46c1-9fa5-fd21b09c6259/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 Al3Bi5I12 / Pnma (62) / materials id 645326](https://mdr.nims.go.jp/datasets/f0dc2cde-7d01-4d0a-a215-bead9f936358)

## 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:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    21.732634409999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    18.564214459999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.060109170000000 ] # c  points:  - symbol: Al # 1    coordinates: [  0.576540630000000,  0.250000000000000,  0.458199780000000 ]    mass: 26.981539  - symbol: Al # 2    coordinates: [  0.132556890000000,  0.537616440000000,  0.675926300000000 ]    mass: 26.981539  - symbol: Al # 3    coordinates: [  0.132556890000000,  0.962383560000000,  0.675926300000000 ]    mass: 26.981539  - symbol: Al # 4    coordinates: [  0.867443110000000,  0.462383560000000,  0.324073700000000 ]    mass: 26.981539  - symbol: Al # 5    coordinates: [  0.076540630000000,  0.250000000000000,  0.041800220000000 ]    mass: 26.981539  - symbol: Al # 6    coordinates: [  0.632556890000000,  0.962383560000000,  0.824073700000000 ]    mass: 26.981539  - symbol: Al # 7    coordinates: [  0.367443110000000,  0.462383560000000,  0.175926300000000 ]    mass: 26.981539  - symbol: Al # 8    coordinates: [  0.867443110000000,  0.037616440000000,  0.324073700000000 ]    mass: 26.981539  - symbol: Al # 9    coordinates: [  0.923459370000000,  0.750000000000000,  0.958199780000000 ]    mass: 26.981539  - symbol: Al # 10    coordinates: [  0.632556890000000,  0.537616440000000,  0.824073700000000 ]    mass: 26.981539  - symbol: Al # 11    coordinates: [  0.367443110000000,  0.037616440000000,  0.175926300000000 ]    mass: 26.981539  - symbol: Al # 12    coordinates: [  0.423459370000000,  0.750000000000000,  0.541800220000000 ]    mass: 26.981539  - symbol: Bi # 13    coordinates: [  0.716567220000000,  0.657423620000000,  0.409092170000000 ]    mass: 208.980400  - symbol: Bi # 14    coordinates: [  0.831034290000000,  0.750000000000000,  0.407231070000000 ]    mass: 208.980400  - symbol: Bi # 15    coordinates: [  0.783432780000000,  0.342576380000000,  0.909092170000000 ]    mass: 208.980400  - symbol: Bi # 16    coordinates: [  0.783432780000000,  0.157423620000000,  0.909092170000000 ]    mass: 208.980400  - symbol: Bi # 17    coordinates: [  0.240639090000000,  0.250000000000000,  0.271103510000000 ]    mass: 208.980400  - symbol: Bi # 18    coordinates: [  0.374945250000000,  0.250000000000000,  0.403785640000000 ]    mass: 208.980400  - symbol: Bi # 19    coordinates: [  0.216567220000000,  0.842576380000000,  0.090907830000000 ]    mass: 208.980400  - symbol: Bi # 20    coordinates: [  0.168965710000000,  0.250000000000000,  0.592768930000000 ]    mass: 208.980400  - symbol: Bi # 21    coordinates: [  0.668965710000000,  0.250000000000000,  0.907231070000000 ]    mass: 208.980400  - symbol: Bi # 22    coordinates: [  0.216567220000000,  0.657423620000000,  0.090907830000000 ]    mass: 208.980400  - symbol: Bi # 23    coordinates: [  0.259360910000000,  0.750000000000000,  0.771103510000000 ]    mass: 208.980400  - symbol: Bi # 24    coordinates: [  0.625054750000000,  0.750000000000000,  0.596214360000000 ]    mass: 208.980400  - symbol: Bi # 25    coordinates: [  0.716567220000000,  0.842576380000000,  0.409092170000000 ]    mass: 208.980400  - symbol: Bi # 26    coordinates: [  0.740639090000000,  0.250000000000000,  0.228896490000000 ]    mass: 208.980400  - symbol: Bi # 27    coordinates: [  0.283432780000000,  0.342576380000000,  0.590907830000000 ]    mass: 208.980400  - symbol: Bi # 28    coordinates: [  0.759360910000000,  0.750000000000000,  0.728896490000000 ]    mass: 208.980400  - symbol: Bi # 29    coordinates: [  0.125054750000000,  0.750000000000000,  0.903785640000000 ]    mass: 208.980400  - symbol: Bi # 30    coordinates: [  0.283432780000000,  0.157423620000000,  0.590907830000000 ]    mass: 208.980400  - symbol: Bi # 31    coordinates: [  0.331034290000000,  0.750000000000000,  0.092768930000000 ]    mass: 208.980400  - symbol: Bi # 32    coordinates: [  0.874945250000000,  0.250000000000000,  0.096214360000000 ]    mass: 208.980400  - symbol: I  # 33    coordinates: [  0.004509430000000,  0.750000000000000,  0.187546450000000 ]    mass: 126.904470  - symbol: I  # 34    coordinates: [  0.137956480000000,  0.854252640000000,  0.476704150000000 ]    mass: 126.904470  - symbol: I  # 35    coordinates: [  0.595464180000000,  0.427430270000000,  0.977699600000000 ]    mass: 126.904470  - symbol: I  # 36    coordinates: [  0.646267160000000,  0.359486610000000,  0.491719590000000 ]    mass: 126.904470  - symbol: I  # 37    coordinates: [  0.904535820000000,  0.572569730000000,  0.477699600000000 ]    mass: 126.904470  - symbol: I  # 38    coordinates: [  0.495490570000000,  0.250000000000000,  0.687546450000000 ]    mass: 126.904470  - symbol: I  # 39    coordinates: [  0.637956480000000,  0.645747360000000,  0.023295850000000 ]    mass: 126.904470  - symbol: I  # 40    coordinates: [  0.404535820000000,  0.927430270000000,  0.022300400000000 ]    mass: 126.904470  - symbol: I  # 41    coordinates: [  0.995490570000000,  0.250000000000000,  0.812453550000000 ]    mass: 126.904470  - symbol: I  # 42    coordinates: [  0.595464180000000,  0.072569730000000,  0.977699600000000 ]    mass: 126.904470  - symbol: I  # 43    coordinates: [  0.353732840000000,  0.859486610000000,  0.508280410000000 ]    mass: 126.904470  - symbol: I  # 44    coordinates: [  0.759348510000000,  0.477476590000000,  0.196732780000000 ]    mass: 126.904470  - symbol: I  # 45    coordinates: [  0.759348510000000,  0.022523410000000,  0.196732780000000 ]    mass: 126.904470  - symbol: I  # 46    coordinates: [  0.095464180000000,  0.072569730000000,  0.522300400000000 ]    mass: 126.904470  - symbol: I  # 47    coordinates: [  0.061134910000000,  0.574480350000000,  0.911554500000000 ]    mass: 126.904470  - symbol: I  # 48    coordinates: [  0.137956480000000,  0.645747360000000,  0.476704150000000 ]    mass: 126.904470  - symbol: I  # 49    coordinates: [  0.146267160000000,  0.140513390000000,  0.008280410000000 ]    mass: 126.904470  - symbol: I  # 50    coordinates: [  0.904535820000000,  0.927430270000000,  0.477699600000000 ]    mass: 126.904470  - symbol: I  # 51    coordinates: [  0.853732840000000,  0.859486610000000,  0.991719590000000 ]    mass: 126.904470  - symbol: I  # 52    coordinates: [  0.061134910000000,  0.925519650000000,  0.911554500000000 ]    mass: 126.904470  - symbol: I  # 53    coordinates: [  0.473824510000000,  0.750000000000000,  0.826094920000000 ]    mass: 126.904470  - symbol: I  # 54    coordinates: [  0.404535820000000,  0.572569730000000,  0.022300400000000 ]    mass: 126.904470  - symbol: I  # 55    coordinates: [  0.259348510000000,  0.477476590000000,  0.303267220000000 ]    mass: 126.904470  - symbol: I  # 56    coordinates: [  0.637956480000000,  0.854252640000000,  0.023295850000000 ]    mass: 126.904470  - symbol: I  # 57    coordinates: [  0.026175490000000,  0.250000000000000,  0.326094920000000 ]    mass: 126.904470  - symbol: I  # 58    coordinates: [  0.240651490000000,  0.522523410000000,  0.803267220000000 ]    mass: 126.904470  - symbol: I  # 59    coordinates: [  0.504509430000000,  0.750000000000000,  0.312453550000000 ]    mass: 126.904470  - symbol: I  # 60    coordinates: [  0.938865090000000,  0.074480350000000,  0.088445500000000 ]    mass: 126.904470  - symbol: I  # 61    coordinates: [  0.240651490000000,  0.977476590000000,  0.803267220000000 ]    mass: 126.904470  - symbol: I  # 62    coordinates: [  0.973824510000000,  0.750000000000000,  0.673905080000000 ]    mass: 126.904470  - symbol: I  # 63    coordinates: [  0.095464180000000,  0.427430270000000,  0.522300400000000 ]    mass: 126.904470  - symbol: I  # 64    coordinates: [  0.353732840000000,  0.640513390000000,  0.508280410000000 ]    mass: 126.904470  - symbol: I  # 65    coordinates: [  0.362043520000000,  0.354252640000000,  0.976704150000000 ]    mass: 126.904470  - symbol: I  # 66    coordinates: [  0.646267160000000,  0.140513390000000,  0.491719590000000 ]    mass: 126.904470  - symbol: I  # 67    coordinates: [  0.438865090000000,  0.074480350000000,  0.411554500000000 ]    mass: 126.904470  - symbol: I  # 68    coordinates: [  0.561134910000000,  0.574480350000000,  0.588445500000000 ]    mass: 126.904470  - symbol: I  # 69    coordinates: [  0.938865090000000,  0.425519650000000,  0.088445500000000 ]    mass: 126.904470  - symbol: I  # 70    coordinates: [  0.862043520000000,  0.145747360000000,  0.523295850000000 ]    mass: 126.904470  - symbol: I  # 71    coordinates: [  0.526175490000000,  0.250000000000000,  0.173905080000000 ]    mass: 126.904470  - symbol: I  # 72    coordinates: [  0.561134910000000,  0.925519650000000,  0.588445500000000 ]    mass: 126.904470  - symbol: I  # 73    coordinates: [  0.740651490000000,  0.977476590000000,  0.696732780000000 ]    mass: 126.904470  - symbol: I  # 74    coordinates: [  0.259348510000000,  0.022523410000000,  0.303267220000000 ]    mass: 126.904470  - symbol: I  # 75    coordinates: [  0.862043520000000,  0.354252640000000,  0.523295850000000 ]    mass: 126.904470  - symbol: I  # 76    coordinates: [  0.362043520000000,  0.145747360000000,  0.976704150000000 ]    mass: 126.904470  - symbol: I  # 77    coordinates: [  0.438865090000000,  0.425519650000000,  0.411554500000000 ]    mass: 126.904470  - symbol: I  # 78    coordinates: [  0.853732840000000,  0.640513390000000,  0.991719590000000 ]    mass: 126.904470  - symbol: I  # 79    coordinates: [  0.740651490000000,  0.522523410000000,  0.696732780000000 ]    mass: 126.904470  - symbol: I  # 80    coordinates: [  0.146267160000000,  0.359486610000000,  0.008280410000000 ]    mass: 126.904470  reciprocal_lattice: # without 2pi  - [     0.046013749697085,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.053867078628869,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.124067798451420 ] # c*unit_cell:  lattice:  - [    21.732634409999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    18.564214459999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.060109170000000 ] # c  points:  - symbol: Al # 1    coordinates: [  0.576540630000000,  0.250000000000000,  0.458199780000000 ]    mass: 26.981539    reduced_to: 1  - symbol: Al # 2    coordinates: [  0.132556890000000,  0.537616440000000,  0.675926300000000 ]    mass: 26.981539    reduced_to: 2  - symbol: Al # 3    coordinates: [  0.132556890000000,  0.962383560000000,  0.675926300000000 ]    mass: 26.981539    reduced_to: 3  - symbol: Al # 4    coordinates: [  0.867443110000000,  0.462383560000000,  0.324073700000000 ]    mass: 26.981539    reduced_to: 4  - symbol: Al # 5    coordinates: [  0.076540630000000,  0.250000000000000,  0.041800220000000 ]    mass: 26.981539    reduced_to: 5  - symbol: Al # 6    coordinates: [  0.632556890000000,  0.962383560000000,  0.824073700000000 ]    mass: 26.981539    reduced_to: 6  - symbol: Al # 7    coordinates: [  0.367443110000000,  0.462383560000000,  0.175926300000000 ]    mass: 26.981539    reduced_to: 7  - symbol: Al # 8    coordinates: [  0.867443110000000,  0.037616440000000,  0.324073700000000 ]    mass: 26.981539    reduced_to: 8  - symbol: Al # 9    coordinates: [  0.923459370000000,  0.750000000000000,  0.958199780000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 10    coordinates: [  0.632556890000000,  0.537616440000000,  0.824073700000000 ]    mass: 26.981539    reduced_to: 10  - symbol: Al # 11    coordinates: [  0.367443110000000,  0.037616440000000,  0.175926300000000 ]    mass: 26.981539    reduced_to: 11  - symbol: Al # 12    coordinates: [  0.423459370000000,  0.750000000000000,  0.541800220000000 ]    mass: 26.981539    reduced_to: 12  - symbol: Bi # 13    coordinates: [  0.716567220000000,  0.657423620000000,  0.409092170000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 14    coordinates: [  0.831034290000000,  0.750000000000000,  0.407231070000000 ]    mass: 208.980400    reduced_to: 14  - symbol: Bi # 15    coordinates: [  0.783432780000000,  0.342576380000000,  0.909092170000000 ]    mass: 208.980400    reduced_to: 15  - symbol: Bi # 16    coordinates: [  0.783432780000000,  0.157423620000000,  0.909092170000000 ]    mass: 208.980400    reduced_to: 16  - symbol: Bi # 17    coordinates: [  0.240639090000000,  0.250000000000000,  0.271103510000000 ]    mass: 208.980400    reduced_to: 17  - symbol: Bi # 18    coordinates: [  0.374945250000000,  0.250000000000000,  0.403785640000000 ]    mass: 208.980400    reduced_to: 18  - symbol: Bi # 19    coordinates: [  0.216567220000000,  0.842576380000000,  0.090907830000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 20    coordinates: [  0.168965710000000,  0.250000000000000,  0.592768930000000 ]    mass: 208.980400    reduced_to: 20  - symbol: Bi # 21    coordinates: [  0.668965710000000,  0.250000000000000,  0.907231070000000 ]    mass: 208.980400    reduced_to: 21  - symbol: Bi # 22    coordinates: [  0.216567220000000,  0.657423620000000,  0.090907830000000 ]    mass: 208.980400    reduced_to: 22  - symbol: Bi # 23    coordinates: [  0.259360910000000,  0.750000000000000,  0.771103510000000 ]    mass: 208.980400    reduced_to: 23  - symbol: Bi # 24    coordinates: [  0.625054750000000,  0.750000000000000,  0.596214360000000 ]    mass: 208.980400    reduced_to: 24  - symbol: Bi # 25    coordinates: [  0.716567220000000,  0.842576380000000,  0.409092170000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 26    coordinates: [  0.740639090000000,  0.250000000000000,  0.228896490000000 ]    mass: 208.980400    reduced_to: 26  - symbol: Bi # 27    coordinates: [  0.283432780000000,  0.342576380000000,  0.590907830000000 ]    mass: 208.980400    reduced_to: 27  - symbol: Bi # 28    coordinates: [  0.759360910000000,  0.750000000000000,  0.728896490000000 ]    mass: 208.980400    reduced_to: 28  - symbol: Bi # 29    coordinates: [  0.125054750000000,  0.750000000000000,  0.903785640000000 ]    mass: 208.980400    reduced_to: 29  - symbol: Bi # 30    coordinates: [  0.283432780000000,  0.157423620000000,  0.590907830000000 ]    mass: 208.980400    reduced_to: 30  - symbol: Bi # 31    coordinates: [  0.331034290000000,  0.750000000000000,  0.092768930000000 ]    mass: 208.980400    reduced_to: 31  - symbol: Bi # 32    coordinates: [  0.874945250000000,  0.250000000000000,  0.096214360000000 ]    mass: 208.980400    reduced_to: 32  - symbol: I  # 33    coordinates: [  0.004509430000000,  0.750000000000000,  0.187546450000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 34    coordinates: [  0.137956480000000,  0.854252640000000,  0.476704150000000 ]    mass: 126.904470    reduced_to: 34  - symbol: I  # 35    coordinates: [  0.595464180000000,  0.427430270000000,  0.977699600000000 ]    mass: 126.904470    reduced_to: 35  - symbol: I  # 36    coordinates: [  0.646267160000000,  0.359486610000000,  0.491719590000000 ]    mass: 126.904470    reduced_to: 36  - symbol: I  # 37    coordinates: [  0.904535820000000,  0.572569730000000,  0.477699600000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 38    coordinates: [  0.495490570000000,  0.250000000000000,  0.687546450000000 ]    mass: 126.904470    reduced_to: 38  - symbol: I  # 39    coordinates: [  0.637956480000000,  0.645747360000000,  0.023295850000000 ]    mass: 126.904470    reduced_to: 39  - symbol: I  # 40    coordinates: [  0.404535820000000,  0.927430270000000,  0.022300400000000 ]    mass: 126.904470    reduced_to: 40  - symbol: I  # 41    coordinates: [  0.995490570000000,  0.250000000000000,  0.812453550000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 42    coordinates: [  0.595464180000000,  0.072569730000000,  0.977699600000000 ]    mass: 126.904470    reduced_to: 42  - symbol: I  # 43    coordinates: [  0.353732840000000,  0.859486610000000,  0.508280410000000 ]    mass: 126.904470    reduced_to: 43  - symbol: I  # 44    coordinates: [  0.759348510000000,  0.477476590000000,  0.196732780000000 ]    mass: 126.904470    reduced_to: 44  - symbol: I  # 45    coordinates: [  0.759348510000000,  0.022523410000000,  0.196732780000000 ]    mass: 126.904470    reduced_to: 45  - symbol: I  # 46    coordinates: [  0.095464180000000,  0.072569730000000,  0.522300400000000 ]    mass: 126.904470    reduced_to: 46  - symbol: I  # 47    coordinates: [  0.061134910000000,  0.574480350000000,  0.911554500000000 ]    mass: 126.904470    reduced_to: 47  - symbol: I  # 48    coordinates: [  0.137956480000000,  0.645747360000000,  0.476704150000000 ]    mass: 126.904470    reduced_to: 48  - symbol: I  # 49    coordinates: [  0.146267160000000,  0.140513390000000,  0.008280410000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 50    coordinates: [  0.904535820000000,  0.927430270000000,  0.477699600000000 ]    mass: 126.904470    reduced_to: 50  - symbol: I  # 51    coordinates: [  0.853732840000000,  0.859486610000000,  0.991719590000000 ]    mass: 126.904470    reduced_to: 51  - symbol: I  # 52    coordinates: [  0.061134910000000,  0.925519650000000,  0.911554500000000 ]    mass: 126.904470    reduced_to: 52  - symbol: I  # 53    coordinates: [  0.473824510000000,  0.750000000000000,  0.826094920000000 ]    mass: 126.904470    reduced_to: 53  - symbol: I  # 54    coordinates: [  0.404535820000000,  0.572569730000000,  0.022300400000000 ]    mass: 126.904470    reduced_to: 54  - symbol: I  # 55    coordinates: [  0.259348510000000,  0.477476590000000,  0.303267220000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 56    coordinates: [  0.637956480000000,  0.854252640000000,  0.023295850000000 ]    mass: 126.904470    reduced_to: 56  - 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