# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d0ec15f4-d062-4cf1-a8ae-4126fc61df52/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 Er2B2Cl2O5 / Pbam (55) / materials id 556986](https://mdr.nims.go.jp/datasets/304cc7bb-0631-48d1-bbc5-445837a3cb64)

## 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: "Pbam"  number: 55  Hall_symbol: "-P 2 2ab"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     9.989133880000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.738673080000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.212607990000000 ] # c  points:  - symbol: Er # 1    coordinates: [  0.529905460000000,  0.120926540000000,  0.500000000000000 ]    mass: 167.259000  - symbol: Er # 2    coordinates: [  0.970094540000000,  0.620926540000000,  0.500000000000000 ]    mass: 167.259000  - symbol: Er # 3    coordinates: [  0.430307770000000,  0.391315440000000,  0.500000000000000 ]    mass: 167.259000  - symbol: Er # 4    coordinates: [  0.069692230000000,  0.891315440000000,  0.500000000000000 ]    mass: 167.259000  - symbol: Er # 5    coordinates: [  0.470094540000000,  0.879073460000000,  0.500000000000000 ]    mass: 167.259000  - symbol: Er # 6    coordinates: [  0.930307770000000,  0.108684560000000,  0.500000000000000 ]    mass: 167.259000  - symbol: Er # 7    coordinates: [  0.029905460000000,  0.379073460000000,  0.500000000000000 ]    mass: 167.259000  - symbol: Er # 8    coordinates: [  0.569692230000000,  0.608684560000000,  0.500000000000000 ]    mass: 167.259000  - symbol: B  # 9    coordinates: [  0.302554050000000,  0.733485020000000,  0.500000000000000 ]    mass: 10.811000  - symbol: B  # 10    coordinates: [  0.255753100000000,  0.065659890000000,  0.500000000000000 ]    mass: 10.811000  - symbol: B  # 11    coordinates: [  0.744246900000000,  0.934340110000000,  0.500000000000000 ]    mass: 10.811000  - symbol: B  # 12    coordinates: [  0.197445950000000,  0.233485020000000,  0.500000000000000 ]    mass: 10.811000  - symbol: B  # 13    coordinates: [  0.755753100000000,  0.434340110000000,  0.500000000000000 ]    mass: 10.811000  - symbol: B  # 14    coordinates: [  0.244246900000000,  0.565659890000000,  0.500000000000000 ]    mass: 10.811000  - symbol: B  # 15    coordinates: [  0.697445950000000,  0.266514980000000,  0.500000000000000 ]    mass: 10.811000  - symbol: B  # 16    coordinates: [  0.802554050000000,  0.766514980000000,  0.500000000000000 ]    mass: 10.811000  - symbol: Cl # 17    coordinates: [  0.414191440000000,  0.389623610000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 18    coordinates: [  0.009012500000000,  0.368821400000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 19    coordinates: [  0.914191440000000,  0.110376390000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 20    coordinates: [  0.509012500000000,  0.131178600000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 21    coordinates: [  0.490987500000000,  0.868821400000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 22    coordinates: [  0.585808560000000,  0.610376390000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 23    coordinates: [  0.085808560000000,  0.889623610000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 24    coordinates: [  0.990987500000000,  0.631178600000000,  0.000000000000000 ]    mass: 35.453000  - symbol: O  # 25    coordinates: [  0.867299950000000,  0.487985310000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.242488440000000,  0.320751090000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.788387170000000,  0.339810470000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.561399930000000,  0.275626490000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.938600070000000,  0.775626490000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.061399930000000,  0.224373510000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.711612830000000,  0.839810470000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.132700050000000,  0.512014690000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.742488440000000,  0.179248910000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.211612830000000,  0.660189530000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.257511560000000,  0.820751090000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.627586990000000,  0.463540140000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.757511560000000,  0.679248910000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.372413010000000,  0.536459860000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.288387170000000,  0.160189530000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.127586990000000,  0.036459860000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.632700050000000,  0.987985310000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.367299950000000,  0.012014690000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.872413010000000,  0.963540140000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.438600070000000,  0.724373510000000,  0.500000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.100108779401002,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.067848713013180,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.191842548282630 ] # c*unit_cell:  lattice:  - [     9.989133880000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.738673080000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.212607990000000 ] # c  points:  - symbol: Er # 1    coordinates: [  0.529905460000000,  0.120926540000000,  0.500000000000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 2    coordinates: [  0.970094540000000,  0.620926540000000,  0.500000000000000 ]    mass: 167.259000    reduced_to: 2  - symbol: Er # 3    coordinates: [  0.430307770000000,  0.391315440000000,  0.500000000000000 ]    mass: 167.259000    reduced_to: 3  - symbol: Er # 4    coordinates: [  0.069692230000000,  0.891315440000000,  0.500000000000000 ]    mass: 167.259000    reduced_to: 4  - symbol: Er # 5    coordinates: [  0.470094540000000,  0.879073460000000,  0.500000000000000 ]    mass: 167.259000    reduced_to: 5  - symbol: Er # 6    coordinates: [  0.930307770000000,  0.108684560000000,  0.500000000000000 ]    mass: 167.259000    reduced_to: 6  - symbol: Er # 7    coordinates: [  0.029905460000000,  0.379073460000000,  0.500000000000000 ]    mass: 167.259000    reduced_to: 7  - symbol: Er # 8    coordinates: [  0.569692230000000,  0.608684560000000,  0.500000000000000 ]    mass: 167.259000    reduced_to: 8  - symbol: B  # 9    coordinates: [  0.302554050000000,  0.733485020000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 10    coordinates: [  0.255753100000000,  0.065659890000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 10  - symbol: B  # 11    coordinates: [  0.744246900000000,  0.934340110000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 12    coordinates: [  0.197445950000000,  0.233485020000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 12  - symbol: B  # 13    coordinates: [  0.755753100000000,  0.434340110000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 14    coordinates: [  0.244246900000000,  0.565659890000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 14  - symbol: B  # 15    coordinates: [  0.697445950000000,  0.266514980000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 15  - symbol: B  # 16    coordinates: [  0.802554050000000,  0.766514980000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 16  - symbol: Cl # 17    coordinates: [  0.414191440000000,  0.389623610000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 18    coordinates: [  0.009012500000000,  0.368821400000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 19    coordinates: [  0.914191440000000,  0.110376390000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 20    coordinates: [  0.509012500000000,  0.131178600000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 20  - symbol: Cl # 21    coordinates: [  0.490987500000000,  0.868821400000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 22    coordinates: [  0.585808560000000,  0.610376390000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 22  - symbol: Cl # 23    coordinates: [  0.085808560000000,  0.889623610000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 23  - symbol: Cl # 24    coordinates: [  0.990987500000000,  0.631178600000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.867299950000000,  0.487985310000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.242488440000000,  0.320751090000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.788387170000000,  0.339810470000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.561399930000000,  0.275626490000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.938600070000000,  0.775626490000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.061399930000000,  0.224373510000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.711612830000000,  0.839810470000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.132700050000000,  0.512014690000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.742488440000000,  0.179248910000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.211612830000000,  0.660189530000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.257511560000000,  0.820751090000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.627586990000000,  0.463540140000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.757511560000000,  0.679248910000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.372413010000000,  0.536459860000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.288387170000000,  0.160189530000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.127586990000000,  0.036459860000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.632700050000000,  0.987985310000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.367299950000000,  0.012014690000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.872413010000000,  0.963540140000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.438600070000000,  0.724373510000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 44supercell:  lattice:  - [     9.989133880000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.738673080000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.425215980000001 ] # c  points:  - symbol: Er # 1    coordinates: [  0.529905460000000,  0.120926540000000,  0.250000000000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 2    coordinates: [  0.529905460000000,  0.120926540000000,  0.750000000000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 3    coordinates: [  0.970094540000000,  0.620926540000000,  0.250000000000000 ]    mass: 167.259000    reduced_to: 3  - symbol: Er # 4    coordinates: [  0.970094540000000,  0.620926540000000,  0.750000000000000 ]    mass: 167.259000    reduced_to: 3  - symbol: Er # 5    coordinates: [  0.430307770000000,  0.391315440000000,  0.250000000000000 ]    mass: 167.259000    reduced_to: 5  - symbol: Er # 6    coordinates: [  0.430307770000000,  0.391315440000000,  0.750000000000000 ]    mass: 167.259000    reduced_to: 5  - symbol: Er # 7    coordinates: [  0.069692230000000,  0.891315440000000,  0.250000000000000 ]    mass: 167.259000    reduced_to: 7  - symbol: Er # 8    coordinates: [  0.069692230000000,  0.891315440000000,  0.750000000000000 ]    mass: 167.259000    reduced_to: 7  - symbol: Er # 9    coordinates: [  0.470094540000000,  0.879073460000000,  0.250000000000000 ]    mass: 167.259000    reduced_to: 9  - symbol: Er # 10    coordinates: [  0.470094540000000,  0.879073460000000,  0.750000000000000 ]    mass: 167.259000    reduced_to: 9  - symbol: Er # 11    coordinates: [  0.930307770000000,  0.108684560000000,  0.250000000000000 ]    mass: 167.259000    reduced_to: 11  - symbol: Er # 12    coordinates: [  0.930307770000000,  0.108684560000000,  0.750000000000000 ]    mass: 167.259000    reduced_to: 11  - symbol: Er # 13    coordinates: [  0.029905460000000,  0.379073460000000,  0.250000000000000 ]    mass: 167.259000    reduced_to: 13  - symbol: Er # 14    coordinates: [  0.029905460000000,  0.379073460000000,  0.750000000000000 ]    mass: 167.259000    reduced_to: 13  - symbol: Er # 15    coordinates: [  0.569692230000000,  0.608684560000000,  0.250000000000000 ]    mass: 167.259000    reduced_to: 15  - symbol: Er # 16    coordinates: [  0.569692230000000,  0.608684560000000,  0.750000000000000 ]    mass: 167.259000    reduced_to: 15  - symbol: B  # 17    coordinates: [  0.302554050000000,  0.733485020000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 18    coordinates: [  0.302554050000000,  0.733485020000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 19    coordinates: [  0.255753100000000,  0.065659890000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 19  - symbol: B  # 20    coordinates: [  0.255753100000000,  0.065659890000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 19  - symbol: B  # 21    coordinates: [  0.744246900000000,  0.934340110000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 21  - symbol: B  # 22    coordinates: [  0.744246900000000,  0.934340110000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 21  - symbol: B  # 23    coordinates: [  0.197445950000000,  0.233485020000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 23  - symbol: B  # 24    coordinates: [  0.197445950000000,  0.233485020000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 23  - symbol: B  # 25    coordinates: [  0.755753100000000,  0.434340110000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 26    coordinates: [  0.755753100000000,  0.434340110000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 27    coordinates: [  0.244246900000000,  0.565659890000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 28    coordinates: [  0.244246900000000,  0.565659890000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 29    coordinates: [  0.697445950000000,  0.266514980000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 29  - symbol: B  # 30    coordinates: [  0.697445950000000,  0.266514980000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 29  - symbol: B  # 31    coordinates: [  0.802554050000000,  0.766514980000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 31  - symbol: B  # 32    coordinates: [  0.802554050000000,  0.766514980000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 31  - symbol: Cl # 33    coordinates: [  0.414191440000000,  0.389623610000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 34    coordinates: [  0.414191440000000,  0.389623610000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 35    coordinates: [  0.009012500000000,  0.368821400000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 35  - symbol: Cl # 36    coordinates: [  0.009012500000000,  0.368821400000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 35  - symbol: Cl # 37    coordinates: [  0.914191440000000,  0.110376390000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 38    coordinates: [  0.914191440000000,  0.110376390000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 39    coordinates: [  0.509012500000000,  0.131178600000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 39  - symbol: Cl # 40    coordinates: [  0.509012500000000,  0.131178600000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 39  - symbol: Cl # 41    coordinates: [  0.490987500000000,  0.868821400000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 41  - symbol: Cl # 42    coordinates: [  0.490987500000000,  0.868821400000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 41  - symbol: Cl # 43    coordinates: [  0.585808560000000,  0.610376390000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 43  - symbol: Cl # 44    coordinates: [  0.585808560000000,  0.610376390000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 43  - symbol: Cl # 45    coordinates: [  0.085808560000000,  0.889623610000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 45  - symbol: Cl # 46    coordinates: [  0.085808560000000,  0.889623610000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 45  - symbol: Cl # 47    coordinates: [  0.990987500000000,  0.631178600000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 47  - symbol: Cl # 48    coordinates: [  0.990987500000000,  0.631178600000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.867299950000000,  0.487985310000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.867299950000000,  0.487985310000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 49  - 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