# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8fc05269-6c5d-4227-999f-a989973b6a7e/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 AlClO / Pmmn (59) / materials id 27863](https://mdr.nims.go.jp/datasets/476429c5-f333-4076-9e88-433997e35164)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "Pmmn"  number: 59  Hall_symbol: "P 2 2ab -1ab"supercell_matrix:- [   4,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     3.138447750000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.637362240000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.185744170000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.047435180000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.952564820000000 ]    mass: 15.999400  - symbol: Al # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.100663820000000 ]    mass: 26.981539  - symbol: Al # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.899336180000000 ]    mass: 26.981539  - symbol: Cl # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.305349550000000 ]    mass: 35.453000  - symbol: Cl # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.694650450000000 ]    mass: 35.453000  reciprocal_lattice: # without 2pi  - [     0.318628850838763,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.274924501333142,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.122163602872529 ] # c*unit_cell:  lattice:  - [     3.138447750000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.637362240000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.185744170000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.047435180000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.952564820000000 ]    mass: 15.999400    reduced_to: 2  - symbol: Al # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.100663820000000 ]    mass: 26.981539    reduced_to: 3  - symbol: Al # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.899336180000000 ]    mass: 26.981539    reduced_to: 4  - symbol: Cl # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.305349550000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.694650450000000 ]    mass: 35.453000    reduced_to: 6supercell:  lattice:  - [    12.553791000000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.912086720000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.371488339999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.125000000000000,  0.166666666666667,  0.023717590000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.375000000000000,  0.166666666666667,  0.023717590000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.625000000000000,  0.166666666666667,  0.023717590000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.875000000000000,  0.166666666666667,  0.023717590000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.125000000000000,  0.500000000000000,  0.023717590000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.375000000000000,  0.500000000000000,  0.023717590000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.625000000000000,  0.500000000000000,  0.023717590000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.875000000000000,  0.500000000000000,  0.023717590000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.125000000000000,  0.833333333333333,  0.023717590000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.375000000000000,  0.833333333333333,  0.023717590000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 11    coordinates: [  0.625000000000000,  0.833333333333333,  0.023717590000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 12    coordinates: [  0.875000000000000,  0.833333333333333,  0.023717590000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 13    coordinates: [  0.125000000000000,  0.166666666666667,  0.523717590000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.375000000000000,  0.166666666666667,  0.523717590000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 15    coordinates: [  0.625000000000000,  0.166666666666667,  0.523717590000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 16    coordinates: [  0.875000000000000,  0.166666666666667,  0.523717590000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 17    coordinates: [  0.125000000000000,  0.500000000000000,  0.523717590000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.375000000000000,  0.500000000000000,  0.523717590000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 19    coordinates: [  0.625000000000000,  0.500000000000000,  0.523717590000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 20    coordinates: [  0.875000000000000,  0.500000000000000,  0.523717590000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 21    coordinates: [  0.125000000000000,  0.833333333333333,  0.523717590000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 22    coordinates: [  0.375000000000000,  0.833333333333333,  0.523717590000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 23    coordinates: [  0.625000000000000,  0.833333333333333,  0.523717590000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 24    coordinates: [  0.875000000000000,  0.833333333333333,  0.523717590000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.476282410000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.250000000000000,  0.000000000000000,  0.476282410000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.500000000000000,  0.000000000000000,  0.476282410000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.750000000000000,  0.000000000000000,  0.476282410000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.000000000000000,  0.333333333333333,  0.476282410000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 30    coordinates: [  0.250000000000000,  0.333333333333333,  0.476282410000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 31    coordinates: [  0.500000000000000,  0.333333333333333,  0.476282410000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 32    coordinates: [  0.750000000000000,  0.333333333333333,  0.476282410000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 33    coordinates: [  0.000000000000000,  0.666666666666667,  0.476282410000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 34    coordinates: [  0.250000000000000,  0.666666666666667,  0.476282410000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 35    coordinates: [  0.500000000000000,  0.666666666666667,  0.476282410000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 36    coordinates: [  0.750000000000000,  0.666666666666667,  0.476282410000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.976282410000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 38    coordinates: [  0.250000000000000,  0.000000000000000,  0.976282410000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 39    coordinates: [  0.500000000000000,  0.000000000000000,  0.976282410000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 40    coordinates: [  0.750000000000000,  0.000000000000000,  0.976282410000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 41    coordinates: [  0.000000000000000,  0.333333333333333,  0.976282410000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 42    coordinates: [  0.250000000000000,  0.333333333333333,  0.976282410000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 43    coordinates: [  0.500000000000000,  0.333333333333333,  0.976282410000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 44    coordinates: [  0.750000000000000,  0.333333333333333,  0.976282410000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 45    coordinates: [  0.000000000000000,  0.666666666666667,  0.976282410000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 46    coordinates: [  0.250000000000000,  0.666666666666667,  0.976282410000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 47    coordinates: [  0.500000000000000,  0.666666666666667,  0.976282410000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 48    coordinates: [  0.750000000000000,  0.666666666666667,  0.976282410000000 ]    mass: 15.999400    reduced_to: 25  - symbol: Al # 49    coordinates: [  0.125000000000000,  0.000000000000000,  0.050331910000000 ]    mass: 26.981539    reduced_to: 49  - symbol: Al # 50    coordinates: [  0.375000000000000,  0.000000000000000,  0.050331910000000 ]    mass: 26.981539    reduced_to: 49  - symbol: Al # 51    coordinates: [  0.625000000000000,  0.000000000000000,  0.050331910000000 ]    mass: 26.981539    reduced_to: 49  - symbol: Al # 52    coordinates: [  0.875000000000000,  0.000000000000000,  0.050331910000000 ]    mass: 26.981539    reduced_to: 49  - symbol: Al # 53    coordinates: [  0.125000000000000,  0.333333333333333,  0.050331910000000 ]    mass: 26.981539    reduced_to: 49  - symbol: Al # 54    coordinates: [  0.375000000000000,  0.333333333333333,  0.050331910000000 ]    mass: 26.981539    reduced_to: 49  - symbol: Al # 55    coordinates: [  0.625000000000000,  0.333333333333333,  0.050331910000000 ]    mass: 26.981539    reduced_to: 49  - symbol: Al # 56    coordinates: [  0.875000000000000,  0.333333333333333,  0.050331910000000 ]    mass: 26.981539    reduced_to: 49  - symbol: Al # 57    coordinates: [  0.125000000000000,  0.666666666666667,  0.050331910000000 ]    mass: 26.981539    reduced_to: 49  - symbol: Al # 58    coordinates: [  0.375000000000000,  0.666666666666667,  0.050331910000000 ]    mass: 26.981539    reduced_to: 49  - symbol: Al # 59    coordinates: [  0.625000000000000,  0.666666666666667,  0.050331910000000 ]    mass: 26.981539    reduced_to: 49  - symbol: Al # 60    coordinates: [  0.875000000000000,  0.666666666666667,  0.050331910000000 ]    mass: 26.981539    reduced_to: 49  - symbol: Al # 61    coordinates: [  0.125000000000000,  0.000000000000000,  0.550331910000000 ]    mass: 26.981539    reduced_to: 49  - symbol: Al # 62    coordinates: [  0.375000000000000,  0.000000000000000,  0.550331910000000 ]    mass: 26.981539    reduced_to: 49  - symbol: Al # 63    coordinates: [  0.625000000000000,  0.000000000000000,  0.550331910000000 ]    mass: 26.981539    reduced_to: 49  - symbol: Al # 64    coordinates: [  0.875000000000000,  0.000000000000000,  0.550331910000000 ]    mass: 26.981539    reduced_to: 49  - symbol: Al # 65    coordinates: [  0.125000000000000,  0.333333333333333,  0.550331910000000 ]    mass: 26.981539    reduced_to: 49  - symbol: Al # 66    coordinates: [  0.375000000000000,  0.333333333333333,  0.550331910000000 ]    mass: 26.981539    reduced_to: 49  - symbol: Al # 67    coordinates: [  0.625000000000000,  0.333333333333333,  0.550331910000000 ]    mass: 26.981539    reduced_to: 49  - symbol: Al # 68    coordinates: [  0.875000000000000,  0.333333333333333,  0.550331910000000 ]    mass: 26.981539    reduced_to: 49  - symbol: Al # 69    coordinates: [  0.125000000000000,  0.666666666666667,  0.550331910000000 ]    mass: 26.981539    reduced_to: 49  - symbol: Al # 70    coordinates: [  0.375000000000000,  0.666666666666667,  0.550331910000000 ]    mass: 26.981539    reduced_to: 49  - symbol: Al # 71    coordinates: [  0.625000000000000,  0.666666666666667,  0.550331910000000 ]    mass: 26.981539    reduced_to: 49  - symbol: Al # 72    coordinates: [  0.875000000000000,  0.666666666666667,  0.550331910000000 ]    mass: 26.981539    reduced_to: 49  - symbol: Al # 73    coordinates: [  0.000000000000000,  0.166666666666667,  0.449668090000000 ]    mass: 26.981539    reduced_to: 73  - symbol: Al # 74    coordinates: [  0.250000000000000,  0.166666666666667,  0.449668090000000 ]    mass: 26.981539    reduced_to: 73  - symbol: Al # 75    coordinates: [  0.500000000000000,  0.166666666666667,  0.449668090000000 ]    mass: 26.981539    reduced_to: 73  - symbol: Al # 76    coordinates: [  0.750000000000000,  0.166666666666667,  0.449668090000000 ]    mass: 26.981539    reduced_to: 73  - symbol: Al # 77    coordinates: [  0.000000000000000,  0.500000000000000,  0.449668090000000 ]    mass: 26.981539    reduced_to: 73  - symbol: Al # 78    coordinates: [  0.250000000000000,  0.500000000000000,  0.449668090000000 ]    mass: 26.981539    reduced_to: 73  - symbol: Al # 79    coordinates: [  0.500000000000000,  0.500000000000000,  0.449668090000000 ]    mass: 26.981539    reduced_to: 73  - symbol: Al # 80    coordinates: [  0.750000000000000,  0.500000000000000,  0.449668090000000 ]    mass: 26.981539    reduced_to: 73  - symbol: Al # 81    coordinates: [  0.000000000000000,  0.833333333333333,  0.449668090000000 ]    mass: 26.981539    reduced_to: 73  - symbol: Al # 82    coordinates: [  0.250000000000000,  0.833333333333333,  0.449668090000000 ]    mass: 26.981539    reduced_to: 73  - symbol: Al # 83    coordinates: [  0.500000000000000,  0.833333333333333,  0.449668090000000 ]    mass: 26.981539    reduced_to: 73  - symbol: Al # 84    coordinates: [  0.750000000000000,  0.833333333333333,  0.449668090000000 ]    mass: 26.981539    reduced_to: 73  - symbol: Al # 85    coordinates: [  0.000000000000000,  0.166666666666667,  0.949668090000000 ]    mass: 26.981539    reduced_to: 73  - symbol: Al # 86    coordinates: [  0.250000000000000,  0.166666666666667,  0.949668090000000 ]    mass: 26.981539    reduced_to: 73  - symbol: Al # 87    coordinates: [  0.500000000000000,  0.166666666666667,  0.949668090000000 ]    mass: 26.981539    reduced_to: 73  - symbol: Al # 88    coordinates: [  0.750000000000000,  0.166666666666667,  0.949668090000000 ]    mass: 26.981539    reduced_to: 73  - symbol: Al # 89    coordinates: [  0.000000000000000,  0.500000000000000,  0.949668090000000 ]    mass: 26.981539    reduced_to: 73  - symbol: Al # 90    coordinates: [  0.250000000000000,  0.500000000000000,  0.949668090000000 ]    mass: 26.981539    reduced_to: 73  - symbol: Al # 91    coordinates: [  0.500000000000000,  0.500000000000000,  0.949668090000000 ]    mass: 26.981539    reduced_to: 73  - symbol: Al # 92    coordinates: [  0.750000000000000,  0.500000000000000,  0.949668090000000 ]    mass: 26.981539    reduced_to: 73  - symbol: Al # 93    coordinates: [  0.000000000000000,  0.833333333333333,  0.949668090000000 ]    mass: 26.981539    reduced_to: 73  - symbol: Al # 94    coordinates: [  0.250000000000000,  0.833333333333333,  0.949668090000000 ]    mass: 26.981539    reduced_to: 73  - symbol: Al # 95    coordinates: [  0.500000000000000,  0.833333333333333,  0.949668090000000 ]    mass: 26.981539    reduced_to: 73  - symbol: Al # 96    coordinates: [  0.750000000000000,  0.833333333333333,  0.949668090000000 ]    mass: 26.981539    reduced_to: 73  - symbol: Cl # 97    coordinates: [  0.000000000000000,  0.000000000000000,  0.152674775000000 ]    mass: 35.453000    reduced_to: 97  - 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symbol: Cl # 138    coordinates: [  0.375000000000000,  0.500000000000000,  0.847325225000000 ]    mass: 35.453000    reduced_to: 121  - symbol: Cl # 139    coordinates: [  0.625000000000000,  0.500000000000000,  0.847325225000000 ]    mass: 35.453000    reduced_to: 121  - symbol: Cl # 140    coordinates: [  0.875000000000000,  0.500000000000000,  0.847325225000000 ]    mass: 35.453000    reduced_to: 121  - symbol: Cl # 141    coordinates: [  0.125000000000000,  0.833333333333333,  0.847325225000000 ]    mass: 35.453000    reduced_to: 121  - symbol: Cl # 142    coordinates: [  0.375000000000000,  0.833333333333333,  0.847325225000000 ]    mass: 35.453000    reduced_to: 121  - symbol: Cl # 143    coordinates: [  0.625000000000000,  0.833333333333333,  0.847325225000000 ]    mass: 35.453000    reduced_to: 121  - symbol: Cl # 144    coordinates: [  0.875000000000000,  0.833333333333333,  0.847325225000000 ]    mass: 35.453000    reduced_to: 121born_effective_charge:- # 1 (O)  - [ -1.980038680000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.280601130000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.502711360000000 ]- # 2 (O)  - [ -1.980038680000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.280601130000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.502711360000000 ]- # 3 (Al)  - [  3.306274570000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.713663800000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.334088000000000 ]- # 4 (Al)  - [  3.306274570000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.713663800000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.334088000000000 ]- # 5 (Cl)  - [ -1.326235890000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -0.433062670000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.831376640000000 ]- # 6 (Cl)  - [ -1.326235890000000,  0.000000000000000,  0.000000000000000 ]  - 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