# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0288c70c-c7c0-4a91-9ecf-de1516d9341d/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 Dy(ClO4)3 / P6_3/m (176) / materials id 768147](https://mdr.nims.go.jp/datasets/62b5a34e-dbe0-44dd-bf94-f09f8ebb7ff0)

## 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: "P6_3/m"  number: 176  Hall_symbol: "-P 6c"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     9.239165610000001,     0.000000020000000,     0.000000000000000 ] # a  - [    -4.619582830000000,     8.001352120000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.592399390000000 ] # c  points:  - symbol: Dy # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.250000000000000 ]    mass: 162.500000  - symbol: Dy # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.750000000000000 ]    mass: 162.500000  - symbol: Cl # 3    coordinates: [  0.294725480000000,  0.905860310000000,  0.750000000000000 ]    mass: 35.453000  - symbol: Cl # 4    coordinates: [  0.611134840000000,  0.705274520000000,  0.750000000000000 ]    mass: 35.453000  - symbol: Cl # 5    coordinates: [  0.094139690000000,  0.388865160000000,  0.750000000000000 ]    mass: 35.453000  - symbol: Cl # 6    coordinates: [  0.905860310000000,  0.611134840000000,  0.250000000000000 ]    mass: 35.453000  - symbol: Cl # 7    coordinates: [  0.388865160000000,  0.294725480000000,  0.250000000000000 ]    mass: 35.453000  - symbol: Cl # 8    coordinates: [  0.705274520000000,  0.094139690000000,  0.250000000000000 ]    mass: 35.453000  - symbol: O  # 9    coordinates: [  0.192898510000000,  0.979583750000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.527173280000000,  0.972017720000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.257776360000000,  0.797904070000000,  0.960086380000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.257776360000000,  0.797904070000000,  0.539913620000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.027982280000000,  0.555155550000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.540127720000000,  0.742223640000000,  0.539913620000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.540127720000000,  0.742223640000000,  0.960086380000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.786685230000000,  0.807101490000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.202095930000000,  0.459872280000000,  0.960086380000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.202095930000000,  0.459872280000000,  0.539913620000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.979583750000000,  0.786685230000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.555155550000000,  0.527173280000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.444844450000000,  0.472826720000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.020416250000000,  0.213314770000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.797904070000000,  0.540127720000000,  0.460086380000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.797904070000000,  0.540127720000000,  0.039913620000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.213314770000000,  0.192898510000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.459872280000000,  0.257776360000000,  0.460086380000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.459872280000000,  0.257776360000000,  0.039913620000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.972017720000000,  0.444844450000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.742223640000000,  0.202095930000000,  0.039913620000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.742223640000000,  0.202095930000000,  0.460086380000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.472826720000000,  0.027982280000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.807101490000000,  0.020416250000000,  0.250000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.108234881910533,     0.062489438607656,     0.000000000000000 ] # a*  - [    -0.000000000270541,     0.124978876538958,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.178814124361029 ] # c*unit_cell:  lattice:  - [     9.239165610000001,     0.000000020000000,     0.000000000000000 ] # a  - [    -4.619582830000000,     8.001352120000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.592399390000000 ] # c  points:  - symbol: Dy # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.250000000000000 ]    mass: 162.500000    reduced_to: 1  - symbol: Dy # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.750000000000000 ]    mass: 162.500000    reduced_to: 2  - symbol: Cl # 3    coordinates: [  0.294725480000000,  0.905860310000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 4    coordinates: [  0.611134840000000,  0.705274520000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 5    coordinates: [  0.094139690000000,  0.388865160000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 6    coordinates: [  0.905860310000000,  0.611134840000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 7    coordinates: [  0.388865160000000,  0.294725480000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 8    coordinates: [  0.705274520000000,  0.094139690000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.192898510000000,  0.979583750000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.527173280000000,  0.972017720000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.257776360000000,  0.797904070000000,  0.960086380000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.257776360000000,  0.797904070000000,  0.539913620000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.027982280000000,  0.555155550000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.540127720000000,  0.742223640000000,  0.539913620000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.540127720000000,  0.742223640000000,  0.960086380000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.786685230000000,  0.807101490000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.202095930000000,  0.459872280000000,  0.960086380000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.202095930000000,  0.459872280000000,  0.539913620000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.979583750000000,  0.786685230000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.555155550000000,  0.527173280000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.444844450000000,  0.472826720000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.020416250000000,  0.213314770000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.797904070000000,  0.540127720000000,  0.460086380000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.797904070000000,  0.540127720000000,  0.039913620000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.213314770000000,  0.192898510000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.459872280000000,  0.257776360000000,  0.460086380000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.459872280000000,  0.257776360000000,  0.039913620000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.972017720000000,  0.444844450000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.742223640000000,  0.202095930000000,  0.039913620000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.742223640000000,  0.202095930000000,  0.460086380000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.472826720000000,  0.027982280000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.807101490000000,  0.020416250000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 32supercell:  lattice:  - [     9.239165610000001,     0.000000020000000,     0.000000000000000 ] # a  - [    -4.619582830000000,     8.001352120000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.184798779999999 ] # c  points:  - symbol: Dy # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.125000000000000 ]    mass: 162.500000    reduced_to: 1  - symbol: Dy # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.625000000000000 ]    mass: 162.500000    reduced_to: 1  - symbol: Dy # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.375000000000000 ]    mass: 162.500000    reduced_to: 3  - symbol: Dy # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.875000000000000 ]    mass: 162.500000    reduced_to: 3  - symbol: Cl # 5    coordinates: [  0.294725480000000,  0.905860310000000,  0.375000000000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 6    coordinates: [  0.294725480000000,  0.905860310000000,  0.875000000000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 7    coordinates: [  0.611134840000000,  0.705274520000000,  0.375000000000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 8    coordinates: [  0.611134840000000,  0.705274520000000,  0.875000000000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 9    coordinates: [  0.094139690000000,  0.388865160000000,  0.375000000000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 10    coordinates: [  0.094139690000000,  0.388865160000000,  0.875000000000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 11    coordinates: [  0.905860310000000,  0.611134840000000,  0.125000000000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 12    coordinates: [  0.905860310000000,  0.611134840000000,  0.625000000000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 13    coordinates: [  0.388865160000000,  0.294725480000000,  0.125000000000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 14    coordinates: [  0.388865160000000,  0.294725480000000,  0.625000000000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 15    coordinates: [  0.705274520000000,  0.094139690000000,  0.125000000000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 16    coordinates: [  0.705274520000000,  0.094139690000000,  0.625000000000000 ]    mass: 35.453000    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.192898510000000,  0.979583750000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.192898510000000,  0.979583750000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.527173280000000,  0.972017720000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.527173280000000,  0.972017720000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.257776360000000,  0.797904070000000,  0.480043190000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.257776360000000,  0.797904070000000,  0.980043190000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.257776360000000,  0.797904070000000,  0.269956810000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.257776360000000,  0.797904070000000,  0.769956810000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.027982280000000,  0.555155550000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.027982280000000,  0.555155550000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.540127720000000,  0.742223640000000,  0.269956810000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.540127720000000,  0.742223640000000,  0.769956810000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.540127720000000,  0.742223640000000,  0.480043190000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.540127720000000,  0.742223640000000,  0.980043190000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.786685230000000,  0.807101490000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.786685230000000,  0.807101490000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.202095930000000,  0.459872280000000,  0.480043190000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.202095930000000,  0.459872280000000,  0.980043190000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.202095930000000,  0.459872280000000,  0.269956810000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.202095930000000,  0.459872280000000,  0.769956810000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.979583750000000,  0.786685230000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.979583750000000,  0.786685230000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.555155550000000,  0.527173280000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.555155550000000,  0.527173280000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.444844450000000,  0.472826720000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.444844450000000,  0.472826720000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.020416250000000,  0.213314770000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.020416250000000,  0.213314770000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.797904070000000,  0.540127720000000,  0.230043190000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.797904070000000,  0.540127720000000,  0.730043190000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.797904070000000,  0.540127720000000,  0.019956810000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.797904070000000,  0.540127720000000,  0.519956810000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.213314770000000,  0.192898510000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.213314770000000,  0.192898510000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.459872280000000,  0.257776360000000,  0.230043190000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.459872280000000,  0.257776360000000,  0.730043190000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.459872280000000,  0.257776360000000,  0.019956810000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.459872280000000,  0.257776360000000,  0.519956810000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.972017720000000,  0.444844450000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.972017720000000,  0.444844450000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.742223640000000,  0.202095930000000,  0.019956810000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.742223640000000,  0.202095930000000,  0.519956810000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.742223640000000,  0.202095930000000,  0.230043190000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.742223640000000,  0.202095930000000,  0.730043190000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 61    coordinates: [  0.472826720000000,  0.027982280000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.472826720000000,  0.027982280000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.807101490000000,  0.020416250000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.807101490000000,  0.020416250000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 63displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000216470,  0.0000000000000000 ]  forces:  - 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