# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/20e7bbf1-4bda-43b9-82b9-18336bd48d92/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 KP(HO2)2 / I-42d (122) / materials id 696752](https://mdr.nims.go.jp/datasets/f94937fe-dbe8-4ded-9df3-2879de81c0ea)

## 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: "I-42d"  number: 122  Hall_symbol: "I -4 2bw"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,   2 ]primitive_cell:  lattice:  - [    -3.729102440000000,     3.729102440000000,     3.481750225000000 ] # a  - [     3.729102440000000,    -3.729102440000000,     3.481750225000000 ] # b  - [     3.729102440000000,     3.729102440000000,    -3.481750225000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: P  # 3    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 30.973762  - symbol: P  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 30.973762  - symbol: H  # 5    coordinates: [  0.730652100000000,  0.125000000000000,  0.105652100000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.019347900000000,  0.625000000000000,  0.894347900000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.375000000000000,  0.269347900000000,  0.394347900000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.875000000000000,  0.980652100000000,  0.605652100000000 ]    mass: 1.007940  - symbol: O  # 9    coordinates: [  0.730540730000000,  0.288616230000000,  0.265101600000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.726485370000000,  0.961383770000000,  0.941924500000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.023514630000000,  0.465439130000000,  0.734898400000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.019459270000000,  0.784560870000000,  0.058075500000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.534560870000000,  0.269459270000000,  0.558075500000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.038616230000000,  0.980540730000000,  0.765101600000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.711383770000000,  0.976485370000000,  0.441924500000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.215439130000000,  0.273514630000000,  0.234898400000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.134080521531610,     0.143605936005935 ] # a*  - [     0.134080521531610,     0.000000000000000,     0.143605936005935 ] # b*  - [     0.134080521531610,     0.134080521531610,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     7.458204880000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.458204880000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.963500450000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: P  # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 6  - symbol: P  # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 6  - symbol: H  # 9    coordinates: [  0.750000000000000,  0.355652100000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.750000000000000,  0.144347900000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.144347900000000,  0.250000000000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.355652100000000,  0.250000000000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.250000000000000,  0.855652100000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 14    coordinates: [  0.250000000000000,  0.644347900000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 15    coordinates: [  0.644347900000000,  0.750000000000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 16    coordinates: [  0.855652100000000,  0.750000000000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 12  - symbol: O  # 17    coordinates: [  0.911588550000000,  0.353513050000000,  0.377027680000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.588411450000000,  0.353513050000000,  0.372972320000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.588411450000000,  0.146486950000000,  0.877027680000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.411588550000000,  0.646486950000000,  0.372972320000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.146486950000000,  0.411588550000000,  0.122972320000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.853513050000000,  0.911588550000000,  0.127027680000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.353513050000000,  0.088411450000000,  0.622972320000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.146486950000000,  0.088411450000000,  0.127027680000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.411588550000000,  0.853513050000000,  0.877027680000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 26    coordinates: [  0.088411450000000,  0.853513050000000,  0.872972320000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 27    coordinates: [  0.088411450000000,  0.646486950000000,  0.377027680000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 28    coordinates: [  0.911588550000000,  0.146486950000000,  0.872972320000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 29    coordinates: [  0.646486950000000,  0.911588550000000,  0.622972320000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 30    coordinates: [  0.353513050000000,  0.411588550000000,  0.627027680000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 31    coordinates: [  0.853513050000000,  0.588411450000000,  0.122972320000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 32    coordinates: [  0.646486950000000,  0.588411450000000,  0.627027680000000 ]    mass: 15.999400    reduced_to: 24supercell:  lattice:  - [     7.458204880000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.458204880000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.927000899999999 ] # c  points:  - symbol: K  # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: P  # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 10    coordinates: [  0.000000000000000,  0.500000000000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 13    coordinates: [  0.500000000000000,  0.000000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 15    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 11  - symbol: H  # 17    coordinates: [  0.750000000000000,  0.355652100000000,  0.187500000000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.750000000000000,  0.355652100000000,  0.687500000000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 19    coordinates: [  0.750000000000000,  0.144347900000000,  0.437500000000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.750000000000000,  0.144347900000000,  0.937500000000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 21    coordinates: [  0.144347900000000,  0.250000000000000,  0.062500000000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.144347900000000,  0.250000000000000,  0.562500000000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 23    coordinates: [  0.355652100000000,  0.250000000000000,  0.312500000000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.355652100000000,  0.250000000000000,  0.812500000000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 25    coordinates: [  0.250000000000000,  0.855652100000000,  0.437500000000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 26    coordinates: [  0.250000000000000,  0.855652100000000,  0.937500000000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 27    coordinates: [  0.250000000000000,  0.644347900000000,  0.187500000000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 28    coordinates: [  0.250000000000000,  0.644347900000000,  0.687500000000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 29    coordinates: [  0.644347900000000,  0.750000000000000,  0.312500000000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 30    coordinates: [  0.644347900000000,  0.750000000000000,  0.812500000000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 31    coordinates: [  0.855652100000000,  0.750000000000000,  0.062500000000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 32    coordinates: [  0.855652100000000,  0.750000000000000,  0.562500000000000 ]    mass: 1.007940    reduced_to: 23  - symbol: O  # 33    coordinates: [  0.911588550000000,  0.353513050000000,  0.188513840000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.911588550000000,  0.353513050000000,  0.688513840000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.588411450000000,  0.353513050000000,  0.186486160000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.588411450000000,  0.353513050000000,  0.686486160000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.588411450000000,  0.146486950000000,  0.438513840000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.588411450000000,  0.146486950000000,  0.938513840000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.411588550000000,  0.646486950000000,  0.186486160000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.411588550000000,  0.646486950000000,  0.686486160000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.146486950000000,  0.411588550000000,  0.061486160000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.146486950000000,  0.411588550000000,  0.561486160000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.853513050000000,  0.911588550000000,  0.063513840000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.853513050000000,  0.911588550000000,  0.563513840000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.353513050000000,  0.088411450000000,  0.311486160000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.353513050000000,  0.088411450000000,  0.811486160000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.146486950000000,  0.088411450000000,  0.063513840000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.146486950000000,  0.088411450000000,  0.563513840000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.411588550000000,  0.853513050000000,  0.438513840000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 50    coordinates: [  0.411588550000000,  0.853513050000000,  0.938513840000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 51    coordinates: [  0.088411450000000,  0.853513050000000,  0.436486160000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 52    coordinates: [  0.088411450000000,  0.853513050000000,  0.936486160000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 53    coordinates: [  0.088411450000000,  0.646486950000000,  0.188513840000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 54    coordinates: [  0.088411450000000,  0.646486950000000,  0.688513840000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 55    coordinates: [  0.911588550000000,  0.146486950000000,  0.436486160000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 56    coordinates: [  0.911588550000000,  0.146486950000000,  0.936486160000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 57    coordinates: [  0.646486950000000,  0.911588550000000,  0.311486160000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 58    coordinates: [  0.646486950000000,  0.911588550000000,  0.811486160000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 59    coordinates: [  0.353513050000000,  0.411588550000000,  0.313513840000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 60    coordinates: [  0.353513050000000,  0.411588550000000,  0.813513840000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 61    coordinates: [  0.853513050000000,  0.588411450000000,  0.061486160000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 62    coordinates: [  0.853513050000000,  0.588411450000000,  0.561486160000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 63    coordinates: [  0.646486950000000,  0.588411450000000,  0.313513840000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 64    coordinates: [  0.646486950000000,  0.588411450000000,  0.813513840000000 ]    mass: 15.999400    reduced_to: 47displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0177906800000000,  0.0000017400000000,  0.0000687900000000 ]  - [  -0.0000375100000000,  0.0000001400000000, -0.0000012500000000 ]  - [   0.0045013100000000,  0.0000465800000000,  0.0000182800000000 ]  - [   0.0000992700000000, -0.0000329100000000, -0.0000023700000000 ]  - [   0.0002928200000000, -0.0000001500000000,  0.0000021500000000 ]  - [   0.0002929200000000, -0.0000000400000000, -0.0000027100000000 ]  - [  -0.0012146100000000,  0.0000463700000000,  0.0000043400000000 ]  - [  -0.0000944900000000, -0.0000328800000000, -0.0000015300000000 ]  - [   0.0050325100000000, -0.0001516400000000,  0.0000032600000000 ]  - [   0.0001042400000000,  0.0000077800000000, -0.0000022200000000 ]  - [   0.0139620300000000,  0.0050390700000000, -0.0000306300000000 ]  - [   0.0003449200000000, -0.0000856300000000,  0.0000001200000000 ]  - [  -0.0057442500000000,  0.0025491100000000, -0.0000258600000000 ]  - [  -0.0034398600000000, -0.0021638000000000,  0.0000186700000000 ]  - [  -0.0040312500000000,  0.0012394300000000, -0.0000114100000000 ]  - [  -0.0002811100000000,  0.0000061000000000, -0.0000003000000000 ]  - [   0.0006260300000000,  0.0016479100000000,  0.0005334400000000 ]  - [   0.0000017500000000,  0.0002690400000000, -0.0000169600000000 ]  - [  -0.0000888000000000, -0.0002051800000000,  0.0002279000000000 ]  - [   0.0008230600000000,  0.0001942800000000, -0.0014643400000000 ]  - [   0.0007480200000000, -0.0033911100000000,  0.0003071400000000 ]  - [  -0.0002485300000000, -0.0000127000000000, -0.0000138000000000 ]  - 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