# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/796025ab-4fcf-4adc-8664-0fb95ba616e4/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 Yb(AlCl4)2 / I4_1/acd (142) / materials id 570106](https://mdr.nims.go.jp/datasets/b7f154d5-b0f8-4879-858d-7ab0e51e657a)

## 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: "I4_1/acd"  number: 142  Hall_symbol: "I 4bw 2aw -1bw"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -5.643226220000000,     5.643226220000000,     9.668620270000000 ] # a  - [     5.643226220000000,    -5.643226220000000,     9.668620270000000 ] # b  - [     5.643226220000000,     5.643226220000000,    -9.668620270000000 ] # c  points:  - symbol: Yb # 1    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 173.054000  - symbol: Yb # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 173.054000  - symbol: Yb # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 173.054000  - symbol: Yb # 4    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 173.054000  - symbol: Al # 5    coordinates: [  0.625000000000000,  0.853074350000000,  0.728074350000000 ]    mass: 26.981539  - symbol: Al # 6    coordinates: [  0.125000000000000,  0.396925650000000,  0.771925650000000 ]    mass: 26.981539  - symbol: Al # 7    coordinates: [  0.103074350000000,  0.375000000000000,  0.228074350000000 ]    mass: 26.981539  - symbol: Al # 8    coordinates: [  0.125000000000000,  0.896925650000000,  0.271925650000000 ]    mass: 26.981539  - symbol: Al # 9    coordinates: [  0.146925650000000,  0.875000000000000,  0.771925650000000 ]    mass: 26.981539  - symbol: Al # 10    coordinates: [  0.625000000000000,  0.353074350000000,  0.228074350000000 ]    mass: 26.981539  - symbol: Al # 11    coordinates: [  0.603074350000000,  0.375000000000000,  0.728074350000000 ]    mass: 26.981539  - symbol: Al # 12    coordinates: [  0.646925650000000,  0.875000000000000,  0.271925650000000 ]    mass: 26.981539  - symbol: Cl # 13    coordinates: [  0.998525850000000,  0.532191670000000,  0.286536900000000 ]    mass: 35.453000  - symbol: Cl # 14    coordinates: [  0.126970880000000,  0.933314790000000,  0.631125870000000 ]    mass: 35.453000  - symbol: Cl # 15    coordinates: [  0.782191670000000,  0.748525850000000,  0.786536900000000 ]    mass: 35.453000  - symbol: Cl # 16    coordinates: [  0.498525850000000,  0.211988950000000,  0.466334180000000 ]    mass: 35.453000  - symbol: Cl # 17    coordinates: [  0.802188920000000,  0.433314790000000,  0.806343910000000 ]    mass: 35.453000  - symbol: Cl # 18    coordinates: [  0.626970880000000,  0.995845010000000,  0.193656090000000 ]    mass: 35.453000  - symbol: Cl # 19    coordinates: [  0.245845010000000,  0.376970880000000,  0.693656090000000 ]    mass: 35.453000  - symbol: Cl # 20    coordinates: [  0.004154990000000,  0.197811080000000,  0.631125870000000 ]    mass: 35.453000  - symbol: Cl # 21    coordinates: [  0.751474150000000,  0.717808330000000,  0.213463100000000 ]    mass: 35.453000  - symbol: Cl # 22    coordinates: [  0.245654770000000,  0.711988950000000,  0.713463100000000 ]    mass: 35.453000  - symbol: Cl # 23    coordinates: [  0.282191670000000,  0.495654770000000,  0.033665820000000 ]    mass: 35.453000  - symbol: Cl # 24    coordinates: [  0.123029120000000,  0.254154990000000,  0.306343910000000 ]    mass: 35.453000  - symbol: Cl # 25    coordinates: [  0.447811080000000,  0.754154990000000,  0.131125870000000 ]    mass: 35.453000  - symbol: Cl # 26    coordinates: [  0.967808330000000,  0.501474150000000,  0.713463100000000 ]    mass: 35.453000  - symbol: Cl # 27    coordinates: [  0.788011050000000,  0.254345230000000,  0.286536900000000 ]    mass: 35.453000  - symbol: Cl # 28    coordinates: [  0.302188920000000,  0.495845010000000,  0.368874130000000 ]    mass: 35.453000  - symbol: Cl # 29    coordinates: [  0.461988950000000,  0.248525850000000,  0.966334180000000 ]    mass: 35.453000  - symbol: Cl # 30    coordinates: [  0.183314790000000,  0.876970880000000,  0.131125870000000 ]    mass: 35.453000  - symbol: Cl # 31    coordinates: [  0.745845010000000,  0.052188920000000,  0.868874130000000 ]    mass: 35.453000  - symbol: Cl # 32    coordinates: [  0.066685210000000,  0.697811080000000,  0.193656090000000 ]    mass: 35.453000  - symbol: Cl # 33    coordinates: [  0.683314790000000,  0.552188920000000,  0.306343910000000 ]    mass: 35.453000  - symbol: Cl # 34    coordinates: [  0.623029120000000,  0.316685210000000,  0.868874130000000 ]    mass: 35.453000  - symbol: Cl # 35    coordinates: [  0.745654770000000,  0.032191670000000,  0.533665820000000 ]    mass: 35.453000  - symbol: Cl # 36    coordinates: [  0.504154990000000,  0.873029120000000,  0.806343910000000 ]    mass: 35.453000  - symbol: Cl # 37    coordinates: [  0.467808330000000,  0.754345230000000,  0.466334180000000 ]    mass: 35.453000  - symbol: Cl # 38    coordinates: [  0.004345230000000,  0.217808330000000,  0.966334180000000 ]    mass: 35.453000  - symbol: Cl # 39    coordinates: [  0.288011050000000,  0.001474150000000,  0.533665820000000 ]    mass: 35.453000  - symbol: Cl # 40    coordinates: [  0.566685210000000,  0.373029120000000,  0.368874130000000 ]    mass: 35.453000  - symbol: Cl # 41    coordinates: [  0.961988950000000,  0.995654770000000,  0.213463100000000 ]    mass: 35.453000  - symbol: Cl # 42    coordinates: [  0.251474150000000,  0.038011050000000,  0.033665820000000 ]    mass: 35.453000  - symbol: Cl # 43    coordinates: [  0.504345230000000,  0.538011050000000,  0.786536900000000 ]    mass: 35.453000  - symbol: Cl # 44    coordinates: [  0.947811080000000,  0.816685210000000,  0.693656090000000 ]    mass: 35.453000  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.088601799840659,     0.051713686755432 ] # a*  - [     0.088601799840659,     0.000000000000000,     0.051713686755432 ] # b*  - [     0.088601799840659,     0.088601799840659,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    11.286452440000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.286452440000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.337240540000000 ] # c  points:  - symbol: Yb # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 173.054000    reduced_to: 2  - symbol: Yb # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 173.054000    reduced_to: 3  - symbol: Yb # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 173.054000    reduced_to: 4  - symbol: Yb # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 173.054000    reduced_to: 2  - symbol: Yb # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 173.054000    reduced_to: 3  - symbol: Yb # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 173.054000    reduced_to: 4  - symbol: Al # 9    coordinates: [  0.478074350000000,  0.250000000000000,  0.375000000000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 10    coordinates: [  0.021925650000000,  0.750000000000000,  0.375000000000000 ]    mass: 26.981539    reduced_to: 10  - symbol: Al # 11    coordinates: [  0.250000000000000,  0.978074350000000,  0.125000000000000 ]    mass: 26.981539    reduced_to: 11  - symbol: Al # 12    coordinates: [  0.521925650000000,  0.750000000000000,  0.375000000000000 ]    mass: 26.981539    reduced_to: 12  - symbol: Al # 13    coordinates: [  0.250000000000000,  0.521925650000000,  0.625000000000000 ]    mass: 26.981539    reduced_to: 13  - symbol: Al # 14    coordinates: [  0.978074350000000,  0.250000000000000,  0.375000000000000 ]    mass: 26.981539    reduced_to: 14  - symbol: Al # 15    coordinates: [  0.250000000000000,  0.478074350000000,  0.125000000000000 ]    mass: 26.981539    reduced_to: 15  - symbol: Al # 16    coordinates: [  0.250000000000000,  0.021925650000000,  0.625000000000000 ]    mass: 26.981539    reduced_to: 16  - symbol: Al # 17    coordinates: [  0.978074350000000,  0.750000000000000,  0.875000000000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 18    coordinates: [  0.521925650000000,  0.250000000000000,  0.875000000000000 ]    mass: 26.981539    reduced_to: 10  - symbol: Al # 19    coordinates: [  0.750000000000000,  0.478074350000000,  0.625000000000000 ]    mass: 26.981539    reduced_to: 11  - symbol: Al # 20    coordinates: [  0.021925650000000,  0.250000000000000,  0.875000000000000 ]    mass: 26.981539    reduced_to: 12  - symbol: Al # 21    coordinates: [  0.750000000000000,  0.021925650000000,  0.125000000000000 ]    mass: 26.981539    reduced_to: 13  - symbol: Al # 22    coordinates: [  0.478074350000000,  0.750000000000000,  0.875000000000000 ]    mass: 26.981539    reduced_to: 14  - symbol: Al # 23    coordinates: [  0.750000000000000,  0.978074350000000,  0.625000000000000 ]    mass: 26.981539    reduced_to: 15  - symbol: Al # 24    coordinates: [  0.750000000000000,  0.521925650000000,  0.125000000000000 ]    mass: 26.981539    reduced_to: 16  - symbol: Cl # 25    coordinates: [  0.910101360000000,  0.376435540000000,  0.622090310000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 26    coordinates: [  0.718734890000000,  0.912390980000000,  0.214579900000000 ]    mass: 35.453000    reduced_to: 26  - symbol: Cl # 27    coordinates: [  0.376435540000000,  0.410101360000000,  0.372090310000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 28    coordinates: [  0.589898640000000,  0.876435540000000,  0.622090310000000 ]    mass: 35.453000    reduced_to: 28  - symbol: Cl # 29    coordinates: [  0.218734890000000,  0.587609020000000,  0.214579900000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 30    coordinates: [  0.781265110000000,  0.412390980000000,  0.214579900000000 ]    mass: 35.453000    reduced_to: 30  - symbol: Cl # 31    coordinates: [  0.912390980000000,  0.781265110000000,  0.464579900000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 32    coordinates: [  0.912390980000000,  0.718734890000000,  0.285420100000000 ]    mass: 35.453000    reduced_to: 32  - symbol: Cl # 33    coordinates: [  0.589898640000000,  0.623564460000000,  0.127909690000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 34    coordinates: [  0.089898640000000,  0.623564460000000,  0.622090310000000 ]    mass: 35.453000    reduced_to: 34  - symbol: Cl # 35    coordinates: [  0.123564460000000,  0.910101360000000,  0.372090310000000 ]    mass: 35.453000    reduced_to: 35  - symbol: Cl # 36    coordinates: [  0.718734890000000,  0.587609020000000,  0.535420100000000 ]    mass: 35.453000    reduced_to: 36  - symbol: Cl # 37    coordinates: [  0.218734890000000,  0.912390980000000,  0.535420100000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 38    coordinates: [  0.123564460000000,  0.589898640000000,  0.377909690000000 ]    mass: 35.453000    reduced_to: 38  - symbol: Cl # 39    coordinates: [  0.876435540000000,  0.410101360000000,  0.377909690000000 ]    mass: 35.453000    reduced_to: 39  - symbol: Cl # 40    coordinates: [  0.281265110000000,  0.087609020000000,  0.214579900000000 ]    mass: 35.453000    reduced_to: 40  - symbol: Cl # 41    coordinates: [  0.876435540000000,  0.089898640000000,  0.372090310000000 ]    mass: 35.453000    reduced_to: 41  - symbol: Cl # 42    coordinates: [  0.412390980000000,  0.718734890000000,  0.464579900000000 ]    mass: 35.453000    reduced_to: 42  - symbol: Cl # 43    coordinates: [  0.587609020000000,  0.281265110000000,  0.464579900000000 ]    mass: 35.453000    reduced_to: 43  - symbol: Cl # 44    coordinates: [  0.412390980000000,  0.781265110000000,  0.285420100000000 ]    mass: 35.453000    reduced_to: 44  - symbol: Cl # 45    coordinates: [  0.087609020000000,  0.218734890000000,  0.464579900000000 ]    mass: 35.453000    reduced_to: 45  - symbol: Cl # 46    coordinates: [  0.781265110000000,  0.087609020000000,  0.535420100000000 ]    mass: 35.453000    reduced_to: 46  - symbol: Cl # 47    coordinates: [  0.410101360000000,  0.123564460000000,  0.622090310000000 ]    mass: 35.453000    reduced_to: 47  - symbol: Cl # 48    coordinates: [  0.587609020000000,  0.218734890000000,  0.285420100000000 ]    mass: 35.453000    reduced_to: 48  - symbol: Cl # 49    coordinates: [  0.376435540000000,  0.089898640000000,  0.377909690000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 50    coordinates: [  0.089898640000000,  0.876435540000000,  0.127909690000000 ]    mass: 35.453000    reduced_to: 50  - symbol: Cl # 51    coordinates: [  0.623564460000000,  0.910101360000000,  0.377909690000000 ]    mass: 35.453000    reduced_to: 51  - symbol: Cl # 52    coordinates: [  0.087609020000000,  0.281265110000000,  0.285420100000000 ]    mass: 35.453000    reduced_to: 52  - symbol: Cl # 53    coordinates: [  0.623564460000000,  0.589898640000000,  0.372090310000000 ]    mass: 35.453000    reduced_to: 53  - symbol: Cl # 54    coordinates: [  0.910101360000000,  0.123564460000000,  0.127909690000000 ]    mass: 35.453000    reduced_to: 54  - symbol: Cl # 55    coordinates: [  0.410101360000000,  0.376435540000000,  0.127909690000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 56    coordinates: [  0.281265110000000,  0.412390980000000,  0.535420100000000 ]    mass: 35.453000    reduced_to: 56  - symbol: Cl # 57    coordinates: [  0.410101360000000,  0.876435540000000,  0.122090310000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 58    coordinates: [  0.218734890000000,  0.412390980000000,  0.714579900000000 ]    mass: 35.453000    reduced_to: 26  - symbol: Cl # 59    coordinates: [  0.876435540000000,  0.910101360000000,  0.872090310000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 60    coordinates: [  0.089898640000000,  0.376435540000000,  0.122090310000000 ]    mass: 35.453000    reduced_to: 28  - symbol: Cl # 61    coordinates: [  0.718734890000000,  0.087609020000000,  0.714579900000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 62    coordinates: [  0.281265110000000,  0.912390980000000,  0.714579900000000 ]    mass: 35.453000    reduced_to: 30  - symbol: Cl # 63    coordinates: [  0.412390980000000,  0.281265110000000,  0.964579900000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 64    coordinates: [  0.412390980000000,  0.218734890000000,  0.785420100000000 ]    mass: 35.453000    reduced_to: 32  - symbol: Cl # 65    coordinates: [  0.089898640000000,  0.123564460000000,  0.627909690000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 66    coordinates: [  0.589898640000000,  0.123564460000000,  0.122090310000000 ]    mass: 35.453000    reduced_to: 34  - symbol: Cl # 67    coordinates: [  0.623564460000000,  0.410101360000000,  0.872090310000000 ]    mass: 35.453000    reduced_to: 35  - symbol: Cl # 68    coordinates: [  0.218734890000000,  0.087609020000000,  0.035420100000000 ]    mass: 35.453000    reduced_to: 36  - symbol: Cl # 69    coordinates: [  0.718734890000000,  0.412390980000000,  0.035420100000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 70    coordinates: [  0.623564460000000,  0.089898640000000,  0.877909690000000 ]    mass: 35.453000    reduced_to: 38  - symbol: Cl # 71    coordinates: [  0.376435540000000,  0.910101360000000,  0.877909690000000 ]    mass: 35.453000    reduced_to: 39  - symbol: Cl # 72    coordinates: [  0.781265110000000,  0.587609020000000,  0.714579900000000 ]    mass: 35.453000    reduced_to: 40  - symbol: Cl # 73    coordinates: [  0.376435540000000,  0.589898640000000,  0.872090310000000 ]    mass: 35.453000    reduced_to: 41  - symbol: Cl # 74    coordinates: [  0.912390980000000,  0.218734890000000,  0.964579900000000 ]    mass: 35.453000    reduced_to: 42  - symbol: Cl # 75    coordinates: [  0.087609020000000,  0.781265110000000,  0.964579900000000 ]    mass: 35.453000    reduced_to: 43  - symbol: Cl # 76    coordinates: [  0.912390980000000,  0.281265110000000,  0.785420100000000 ]    mass: 35.453000    reduced_to: 44  - symbol: Cl # 77    coordinates: [  0.587609020000000,  0.718734890000000,  0.964579900000000 ]    mass: 35.453000    reduced_to: 45  - symbol: Cl # 78    coordinates: [  0.281265110000000,  0.587609020000000,  0.035420100000000 ]    mass: 35.453000    reduced_to: 46  - symbol: Cl # 79    coordinates: [  0.910101360000000,  0.623564460000000,  0.122090310000000 ]    mass: 35.453000    reduced_to: 47  - symbol: Cl # 80    coordinates: [  0.087609020000000,  0.718734890000000,  0.785420100000000 ]    mass: 35.453000    reduced_to: 48  - symbol: Cl # 81    coordinates: [  0.876435540000000,  0.589898640000000,  0.877909690000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 82    coordinates: [  0.589898640000000,  0.376435540000000,  0.627909690000000 ]    mass: 35.453000    reduced_to: 50  - symbol: Cl # 83    coordinates: [  0.123564460000000,  0.410101360000000,  0.877909690000000 ]    mass: 35.453000    reduced_to: 51  - symbol: Cl # 84    coordinates: [  0.587609020000000,  0.781265110000000,  0.785420100000000 ]    mass: 35.453000    reduced_to: 52  - symbol: Cl # 85    coordinates: [  0.123564460000000,  0.089898640000000,  0.872090310000000 ]    mass: 35.453000    reduced_to: 53  - symbol: Cl # 86    coordinates: [  0.410101360000000,  0.623564460000000,  0.627909690000000 ]    mass: 35.453000    reduced_to: 54  - symbol: Cl # 87    coordinates: [  0.910101360000000,  0.876435540000000,  0.627909690000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 88    coordinates: [  0.781265110000000,  0.912390980000000,  0.035420100000000 ]    mass: 35.453000    reduced_to: 56supercell:  lattice:  - [    11.286452440000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.286452440000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.337240540000000 ] # c  points:  - symbol: Yb # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 173.054000    reduced_to: 2  - symbol: Yb # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 173.054000    reduced_to: 3  - symbol: Yb # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 173.054000    reduced_to: 4  - symbol: Yb # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 173.054000    reduced_to: 1  - 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