# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b1ac2e87-5e05-4f6a-b385-7e7eafbd47b5/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 K3ErCl6 / P2_1/c (14) / materials id 30197](https://mdr.nims.go.jp/datasets/56f00d7d-7f76-4b3f-9e44-a9f78f755485)

## 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: "P2_1/c"  number: 14  Hall_symbol: "-P 2ybc"supercell_matrix:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    12.993558880000000,     0.000000000000000,     0.024930170000000 ] # a  - [     0.000000000000000,     7.722559130000000,     0.000000000000000 ] # b  - [    -4.288873220000000,     0.000000000000000,    11.710128160000000 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.652964290000000,  0.832073050000000,  0.150491970000000 ]    mass: 35.453000  - symbol: Cl # 2    coordinates: [  0.347035710000000,  0.332073050000000,  0.349508030000000 ]    mass: 35.453000  - symbol: Cl # 3    coordinates: [  0.347035710000000,  0.167926950000000,  0.849508030000000 ]    mass: 35.453000  - symbol: Cl # 4    coordinates: [  0.652964290000000,  0.667926950000000,  0.650491970000000 ]    mass: 35.453000  - symbol: Cl # 5    coordinates: [  0.605315310000000,  0.290913590000000,  0.074033050000000 ]    mass: 35.453000  - symbol: Cl # 6    coordinates: [  0.394684690000000,  0.790913590000000,  0.425966950000000 ]    mass: 35.453000  - symbol: Cl # 7    coordinates: [  0.394684690000000,  0.709086410000000,  0.925966950000000 ]    mass: 35.453000  - symbol: Cl # 8    coordinates: [  0.605315310000000,  0.209086410000000,  0.574033050000000 ]    mass: 35.453000  - symbol: Cl # 9    coordinates: [  0.601768420000000,  0.967534570000000,  0.856364390000000 ]    mass: 35.453000  - symbol: Cl # 10    coordinates: [  0.398231580000000,  0.467534570000000,  0.643635610000000 ]    mass: 35.453000  - symbol: Cl # 11    coordinates: [  0.398231580000000,  0.032465430000000,  0.143635610000000 ]    mass: 35.453000  - symbol: Cl # 12    coordinates: [  0.601768420000000,  0.532465430000000,  0.356364390000000 ]    mass: 35.453000  - symbol: Cl # 13    coordinates: [  0.836917270000000,  0.298656450000000,  0.892066380000000 ]    mass: 35.453000  - symbol: Cl # 14    coordinates: [  0.163082730000000,  0.798656450000000,  0.607933620000000 ]    mass: 35.453000  - symbol: Cl # 15    coordinates: [  0.163082730000000,  0.701343550000000,  0.107933620000000 ]    mass: 35.453000  - symbol: Cl # 16    coordinates: [  0.836917270000000,  0.201343550000000,  0.392066380000000 ]    mass: 35.453000  - symbol: Cl # 17    coordinates: [  0.998653460000000,  0.129683430000000,  0.693042190000000 ]    mass: 35.453000  - symbol: Cl # 18    coordinates: [  0.001346540000000,  0.629683430000000,  0.806957810000000 ]    mass: 35.453000  - symbol: Cl # 19    coordinates: [  0.001346540000000,  0.870316570000000,  0.306957810000000 ]    mass: 35.453000  - symbol: Cl # 20    coordinates: [  0.998653460000000,  0.370316570000000,  0.193042190000000 ]    mass: 35.453000  - symbol: Cl # 21    coordinates: [  0.144990160000000,  0.228631070000000,  0.499108010000000 ]    mass: 35.453000  - symbol: Cl # 22    coordinates: [  0.855009840000000,  0.728631070000000,  0.000891990000000 ]    mass: 35.453000  - symbol: Cl # 23    coordinates: [  0.855009840000000,  0.771368930000000,  0.500891990000000 ]    mass: 35.453000  - symbol: Cl # 24    coordinates: [  0.144990160000000,  0.271368930000000,  0.999108010000000 ]    mass: 35.453000  - symbol: K  # 25    coordinates: [  0.822160160000000,  0.420571060000000,  0.608747730000000 ]    mass: 39.098300  - symbol: K  # 26    coordinates: [  0.177839840000000,  0.920571060000000,  0.891252270000000 ]    mass: 39.098300  - symbol: K  # 27    coordinates: [  0.177839840000000,  0.579428940000000,  0.391252270000000 ]    mass: 39.098300  - symbol: K  # 28    coordinates: [  0.822160160000000,  0.079428940000000,  0.108747730000000 ]    mass: 39.098300  - symbol: K  # 29    coordinates: [  0.814148410000000,  0.943904710000000,  0.768530820000000 ]    mass: 39.098300  - symbol: K  # 30    coordinates: [  0.185851590000000,  0.443904710000000,  0.731469180000000 ]    mass: 39.098300  - symbol: K  # 31    coordinates: [  0.185851590000000,  0.056095290000000,  0.231469180000000 ]    mass: 39.098300  - symbol: K  # 32    coordinates: [  0.814148410000000,  0.556095290000000,  0.268530820000000 ]    mass: 39.098300  - symbol: K  # 33    coordinates: [  0.608458340000000,  0.543931810000000,  0.872602800000000 ]    mass: 39.098300  - symbol: K  # 34    coordinates: [  0.391541660000000,  0.043931810000000,  0.627397200000000 ]    mass: 39.098300  - symbol: K  # 35    coordinates: [  0.391541660000000,  0.456068190000000,  0.127397200000000 ]    mass: 39.098300  - symbol: K  # 36    coordinates: [  0.608458340000000,  0.956068190000000,  0.372602800000000 ]    mass: 39.098300  - symbol: Er # 37    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 167.259000  - symbol: Er # 38    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 167.259000  - symbol: Er # 39    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 167.259000  - symbol: Er # 40    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 167.259000  reciprocal_lattice: # without 2pi  - [     0.076907165201373,     0.000000000000000,     0.028167503954823 ] # a*  - [     0.000000000000000,     0.129490753410392,     0.000000000000000 ] # b*  - [    -0.000163730804351,     0.000000000000000,     0.085336194931784 ] # c*unit_cell:  lattice:  - [    12.993558880000000,     0.000000000000000,     0.024930170000000 ] # a  - [     0.000000000000000,     7.722559130000000,     0.000000000000000 ] # b  - [    -4.288873220000000,     0.000000000000000,    11.710128160000000 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.652964290000000,  0.832073050000000,  0.150491970000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.347035710000000,  0.332073050000000,  0.349508030000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 3    coordinates: [  0.347035710000000,  0.167926950000000,  0.849508030000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 4    coordinates: [  0.652964290000000,  0.667926950000000,  0.650491970000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 5    coordinates: [  0.605315310000000,  0.290913590000000,  0.074033050000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 6    coordinates: [  0.394684690000000,  0.790913590000000,  0.425966950000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 7    coordinates: [  0.394684690000000,  0.709086410000000,  0.925966950000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 8    coordinates: [  0.605315310000000,  0.209086410000000,  0.574033050000000 ]    mass: 35.453000    reduced_to: 8  - symbol: Cl # 9    coordinates: [  0.601768420000000,  0.967534570000000,  0.856364390000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 10    coordinates: [  0.398231580000000,  0.467534570000000,  0.643635610000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 11    coordinates: [  0.398231580000000,  0.032465430000000,  0.143635610000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 12    coordinates: [  0.601768420000000,  0.532465430000000,  0.356364390000000 ]    mass: 35.453000    reduced_to: 12  - symbol: Cl # 13    coordinates: [  0.836917270000000,  0.298656450000000,  0.892066380000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 14    coordinates: [  0.163082730000000,  0.798656450000000,  0.607933620000000 ]    mass: 35.453000    reduced_to: 14  - symbol: Cl # 15    coordinates: [  0.163082730000000,  0.701343550000000,  0.107933620000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 16    coordinates: [  0.836917270000000,  0.201343550000000,  0.392066380000000 ]    mass: 35.453000    reduced_to: 16  - symbol: Cl # 17    coordinates: [  0.998653460000000,  0.129683430000000,  0.693042190000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 18    coordinates: [  0.001346540000000,  0.629683430000000,  0.806957810000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 19    coordinates: [  0.001346540000000,  0.870316570000000,  0.306957810000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 20    coordinates: [  0.998653460000000,  0.370316570000000,  0.193042190000000 ]    mass: 35.453000    reduced_to: 20  - symbol: Cl # 21    coordinates: [  0.144990160000000,  0.228631070000000,  0.499108010000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 22    coordinates: [  0.855009840000000,  0.728631070000000,  0.000891990000000 ]    mass: 35.453000    reduced_to: 22  - symbol: Cl # 23    coordinates: [  0.855009840000000,  0.771368930000000,  0.500891990000000 ]    mass: 35.453000    reduced_to: 23  - symbol: Cl # 24    coordinates: [  0.144990160000000,  0.271368930000000,  0.999108010000000 ]    mass: 35.453000    reduced_to: 24  - symbol: K  # 25    coordinates: [  0.822160160000000,  0.420571060000000,  0.608747730000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 26    coordinates: [  0.177839840000000,  0.920571060000000,  0.891252270000000 ]    mass: 39.098300    reduced_to: 26  - symbol: K  # 27    coordinates: [  0.177839840000000,  0.579428940000000,  0.391252270000000 ]    mass: 39.098300    reduced_to: 27  - symbol: K  # 28    coordinates: [  0.822160160000000,  0.079428940000000,  0.108747730000000 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 29    coordinates: [  0.814148410000000,  0.943904710000000,  0.768530820000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 30    coordinates: [  0.185851590000000,  0.443904710000000,  0.731469180000000 ]    mass: 39.098300    reduced_to: 30  - symbol: K  # 31    coordinates: [  0.185851590000000,  0.056095290000000,  0.231469180000000 ]    mass: 39.098300    reduced_to: 31  - symbol: K  # 32    coordinates: [  0.814148410000000,  0.556095290000000,  0.268530820000000 ]    mass: 39.098300    reduced_to: 32  - symbol: K  # 33    coordinates: [  0.608458340000000,  0.543931810000000,  0.872602800000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 34    coordinates: [  0.391541660000000,  0.043931810000000,  0.627397200000000 ]    mass: 39.098300    reduced_to: 34  - symbol: K  # 35    coordinates: [  0.391541660000000,  0.456068190000000,  0.127397200000000 ]    mass: 39.098300    reduced_to: 35  - symbol: K  # 36    coordinates: [  0.608458340000000,  0.956068190000000,  0.372602800000000 ]    mass: 39.098300    reduced_to: 36  - symbol: Er # 37    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 167.259000    reduced_to: 37  - symbol: Er # 38    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 167.259000    reduced_to: 38  - symbol: Er # 39    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 167.259000    reduced_to: 39  - symbol: Er # 40    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 167.259000    reduced_to: 40supercell:  lattice:  - [    12.993558880000000,     0.000000000000000,     0.024930170000000 ] # a  - [     0.000000000000000,    15.445118259999999,     0.000000000000000 ] # b  - [    -4.288873220000000,     0.000000000000000,    11.710128160000000 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.652964290000000,  0.416036525000000,  0.150491970000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.652964290000000,  0.916036525000000,  0.150491970000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 3    coordinates: [  0.347035710000000,  0.166036525000000,  0.349508030000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 4    coordinates: [  0.347035710000000,  0.666036525000000,  0.349508030000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 5    coordinates: [  0.347035710000000,  0.083963475000000,  0.849508030000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 6    coordinates: [  0.347035710000000,  0.583963475000000,  0.849508030000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 7    coordinates: [  0.652964290000000,  0.333963475000000,  0.650491970000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 8    coordinates: [  0.652964290000000,  0.833963475000000,  0.650491970000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 9    coordinates: [  0.605315310000000,  0.145456795000000,  0.074033050000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 10    coordinates: [  0.605315310000000,  0.645456795000000,  0.074033050000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 11    coordinates: [  0.394684690000000,  0.395456795000000,  0.425966950000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 12    coordinates: [  0.394684690000000,  0.895456795000000,  0.425966950000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 13    coordinates: [  0.394684690000000,  0.354543205000000,  0.925966950000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 14    coordinates: [  0.394684690000000,  0.854543205000000,  0.925966950000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 15    coordinates: [  0.605315310000000,  0.104543205000000,  0.574033050000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 16    coordinates: [  0.605315310000000,  0.604543205000000,  0.574033050000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 17    coordinates: [  0.601768420000000,  0.483767285000000,  0.856364390000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 18    coordinates: [  0.601768420000000,  0.983767285000000,  0.856364390000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 19    coordinates: [  0.398231580000000,  0.233767285000000,  0.643635610000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 20    coordinates: [  0.398231580000000,  0.733767285000000,  0.643635610000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 21    coordinates: [  0.398231580000000,  0.016232715000000,  0.143635610000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 22    coordinates: [  0.398231580000000,  0.516232715000000,  0.143635610000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 23    coordinates: [  0.601768420000000,  0.266232715000000,  0.356364390000000 ]    mass: 35.453000    reduced_to: 23  - symbol: Cl # 24    coordinates: [  0.601768420000000,  0.766232715000000,  0.356364390000000 ]    mass: 35.453000    reduced_to: 23  - symbol: Cl # 25    coordinates: [  0.836917270000000,  0.149328225000000,  0.892066380000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 26    coordinates: [  0.836917270000000,  0.649328225000000,  0.892066380000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 27    coordinates: [  0.163082730000000,  0.399328225000000,  0.607933620000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 28    coordinates: [  0.163082730000000,  0.899328225000000,  0.607933620000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 29    coordinates: [  0.163082730000000,  0.350671775000000,  0.107933620000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 30    coordinates: [  0.163082730000000,  0.850671775000000,  0.107933620000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 31    coordinates: [  0.836917270000000,  0.100671775000000,  0.392066380000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 32    coordinates: [  0.836917270000000,  0.600671775000000,  0.392066380000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 33    coordinates: [  0.998653460000000,  0.064841715000000,  0.693042190000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 34    coordinates: [  0.998653460000000,  0.564841715000000,  0.693042190000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 35    coordinates: [  0.001346540000000,  0.314841715000000,  0.806957810000000 ]    mass: 35.453000    reduced_to: 35  - symbol: Cl # 36    coordinates: [  0.001346540000000,  0.814841715000000,  0.806957810000000 ]    mass: 35.453000    reduced_to: 35  - symbol: Cl # 37    coordinates: [  0.001346540000000,  0.435158285000000,  0.306957810000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 38    coordinates: [  0.001346540000000,  0.935158285000000,  0.306957810000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 39    coordinates: [  0.998653460000000,  0.185158285000000,  0.193042190000000 ]    mass: 35.453000    reduced_to: 39  - symbol: Cl # 40    coordinates: [  0.998653460000000,  0.685158285000000,  0.193042190000000 ]    mass: 35.453000    reduced_to: 39  - symbol: Cl # 41    coordinates: [  0.144990160000000,  0.114315535000000,  0.499108010000000 ]    mass: 35.453000    reduced_to: 41  - symbol: Cl # 42    coordinates: [  0.144990160000000,  0.614315535000000,  0.499108010000000 ]    mass: 35.453000    reduced_to: 41  - symbol: Cl # 43    coordinates: [  0.855009840000000,  0.364315535000000,  0.000891990000000 ]    mass: 35.453000    reduced_to: 43  - symbol: Cl # 44    coordinates: [  0.855009840000000,  0.864315535000000,  0.000891990000000 ]    mass: 35.453000    reduced_to: 43  - symbol: Cl # 45    coordinates: [  0.855009840000000,  0.385684465000000,  0.500891990000000 ]    mass: 35.453000    reduced_to: 45  - symbol: Cl # 46    coordinates: [  0.855009840000000,  0.885684465000000,  0.500891990000000 ]    mass: 35.453000    reduced_to: 45  - symbol: Cl # 47    coordinates: [  0.144990160000000,  0.135684465000000,  0.999108010000000 ]    mass: 35.453000    reduced_to: 47  - symbol: Cl # 48    coordinates: [  0.144990160000000,  0.635684465000000,  0.999108010000000 ]    mass: 35.453000    reduced_to: 47  - symbol: K  # 49    coordinates: [  0.822160160000000,  0.210285530000000,  0.608747730000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 50    coordinates: [  0.822160160000000,  0.710285530000000,  0.608747730000000 ]    mass: 39.098300    reduced_to: 49  - 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