# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/759c1dc6-2c72-4a51-8f7e-b85bac27948f/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 RbP(HO2)2 / I-42d (122) / materials id 642831](https://mdr.nims.go.jp/datasets/b8315846-3752-4a4c-8e82-455406c9a601)

## 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:  - [    -3.803770190000000,     3.803770190000000,     3.628898045000000 ] # a  - [     3.803770190000000,    -3.803770190000000,     3.628898045000000 ] # b  - [     3.803770190000000,     3.803770190000000,    -3.628898045000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 85.467800  - symbol: Rb # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 85.467800  - 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: [  0.739241500000000,  0.125000000000000,  0.114241500000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.010758500000000,  0.625000000000000,  0.885758500000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.375000000000000,  0.260758500000000,  0.385758500000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.875000000000000,  0.989241500000000,  0.614241500000000 ]    mass: 1.007940  - symbol: O  # 9    coordinates: [  0.731730170000000,  0.280325810000000,  0.268012020000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.737686210000000,  0.969674190000000,  0.951404360000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.012313790000000,  0.463718150000000,  0.731987980000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.018269830000000,  0.786281850000000,  0.048595640000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.536281850000000,  0.268269830000000,  0.548595640000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.030325810000000,  0.981730170000000,  0.768012020000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.719674190000000,  0.987686210000000,  0.451404360000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.213718150000000,  0.262313790000000,  0.231987980000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.131448530017530,     0.137782873423218 ] # a*  - [     0.131448530017530,     0.000000000000000,     0.137782873423218 ] # b*  - [     0.131448530017530,     0.131448530017530,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     7.607540380000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.607540380000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.257796090000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 85.467800    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,  0.364241500000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.750000000000000,  0.135758500000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.135758500000000,  0.250000000000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.364241500000000,  0.250000000000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.250000000000000,  0.864241500000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 14    coordinates: [  0.250000000000000,  0.635758500000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 15    coordinates: [  0.635758500000000,  0.750000000000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 16    coordinates: [  0.864241500000000,  0.750000000000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 12  - symbol: O  # 17    coordinates: [  0.908303830000000,  0.359708190000000,  0.372021980000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.591696170000000,  0.359708190000000,  0.377978020000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.591696170000000,  0.140291810000000,  0.872021980000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.408303830000000,  0.640291810000000,  0.377978020000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.140291810000000,  0.408303830000000,  0.127978020000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.859708190000000,  0.908303830000000,  0.122021980000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.359708190000000,  0.091696170000000,  0.627978020000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.140291810000000,  0.091696170000000,  0.122021980000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.408303830000000,  0.859708190000000,  0.872021980000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 26    coordinates: [  0.091696170000000,  0.859708190000000,  0.877978020000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 27    coordinates: [  0.091696170000000,  0.640291810000000,  0.372021980000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 28    coordinates: [  0.908303830000000,  0.140291810000000,  0.877978020000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 29    coordinates: [  0.640291810000000,  0.908303830000000,  0.627978020000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 30    coordinates: [  0.359708190000000,  0.408303830000000,  0.622021980000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 31    coordinates: [  0.859708190000000,  0.591696170000000,  0.127978020000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 32    coordinates: [  0.640291810000000,  0.591696170000000,  0.622021980000000 ]    mass: 15.999400    reduced_to: 24supercell:  lattice:  - [     7.607540380000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.607540380000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.515592180000001 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.125000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.625000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 3  - symbol: Rb # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 3  - symbol: Rb # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.375000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.875000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 3  - symbol: Rb # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 85.467800    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,  0.364241500000000,  0.187500000000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.750000000000000,  0.364241500000000,  0.687500000000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 19    coordinates: [  0.750000000000000,  0.135758500000000,  0.437500000000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.750000000000000,  0.135758500000000,  0.937500000000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 21    coordinates: [  0.135758500000000,  0.250000000000000,  0.062500000000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.135758500000000,  0.250000000000000,  0.562500000000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 23    coordinates: [  0.364241500000000,  0.250000000000000,  0.312500000000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.364241500000000,  0.250000000000000,  0.812500000000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 25    coordinates: [  0.250000000000000,  0.864241500000000,  0.437500000000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 26    coordinates: [  0.250000000000000,  0.864241500000000,  0.937500000000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 27    coordinates: [  0.250000000000000,  0.635758500000000,  0.187500000000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 28    coordinates: [  0.250000000000000,  0.635758500000000,  0.687500000000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 29    coordinates: [  0.635758500000000,  0.750000000000000,  0.312500000000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 30    coordinates: [  0.635758500000000,  0.750000000000000,  0.812500000000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 31    coordinates: [  0.864241500000000,  0.750000000000000,  0.062500000000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 32    coordinates: [  0.864241500000000,  0.750000000000000,  0.562500000000000 ]    mass: 1.007940    reduced_to: 23  - symbol: O  # 33    coordinates: [  0.908303830000000,  0.359708190000000,  0.186010990000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.908303830000000,  0.359708190000000,  0.686010990000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.591696170000000,  0.359708190000000,  0.188989010000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.591696170000000,  0.359708190000000,  0.688989010000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.591696170000000,  0.140291810000000,  0.436010990000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.591696170000000,  0.140291810000000,  0.936010990000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.408303830000000,  0.640291810000000,  0.188989010000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.408303830000000,  0.640291810000000,  0.688989010000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.140291810000000,  0.408303830000000,  0.063989010000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.140291810000000,  0.408303830000000,  0.563989010000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.859708190000000,  0.908303830000000,  0.061010990000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.859708190000000,  0.908303830000000,  0.561010990000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.359708190000000,  0.091696170000000,  0.313989010000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.359708190000000,  0.091696170000000,  0.813989010000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.140291810000000,  0.091696170000000,  0.061010990000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.140291810000000,  0.091696170000000,  0.561010990000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.408303830000000,  0.859708190000000,  0.436010990000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 50    coordinates: [  0.408303830000000,  0.859708190000000,  0.936010990000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 51    coordinates: [  0.091696170000000,  0.859708190000000,  0.438989010000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 52    coordinates: [  0.091696170000000,  0.859708190000000,  0.938989010000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 53    coordinates: [  0.091696170000000,  0.640291810000000,  0.186010990000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 54    coordinates: [  0.091696170000000,  0.640291810000000,  0.686010990000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 55    coordinates: [  0.908303830000000,  0.140291810000000,  0.438989010000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 56    coordinates: [  0.908303830000000,  0.140291810000000,  0.938989010000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 57    coordinates: [  0.640291810000000,  0.908303830000000,  0.313989010000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 58    coordinates: [  0.640291810000000,  0.908303830000000,  0.813989010000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 59    coordinates: [  0.359708190000000,  0.408303830000000,  0.311010990000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 60    coordinates: [  0.359708190000000,  0.408303830000000,  0.811010990000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 61    coordinates: [  0.859708190000000,  0.591696170000000,  0.063989010000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 62    coordinates: [  0.859708190000000,  0.591696170000000,  0.563989010000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 63    coordinates: [  0.640291810000000,  0.591696170000000,  0.311010990000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 64    coordinates: [  0.640291810000000,  0.591696170000000,  0.811010990000000 ]    mass: 15.999400    reduced_to: 47displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0176656000000000,  0.0000009600000000,  0.0000757300000000 ]  - [  -0.0000281300000000,  0.0000000000000000, -0.0000013700000000 ]  - [   0.0044987500000000,  0.0000744800000000,  0.0000191600000000 ]  - [   0.0000940000000000, -0.0000303800000000, -0.0000028900000000 ]  - [   0.0002686400000000,  0.0000001800000000,  0.0000025700000000 ]  - [   0.0002686200000000,  0.0000001600000000, -0.0000031900000000 ]  - [  -0.0012250500000000,  0.0000746600000000,  0.0000046700000000 ]  - [  -0.0000757700000000, -0.0000303400000000, -0.0000013500000000 ]  - [   0.0049000300000000, -0.0001795400000000,  0.0000049700000000 ]  - [   0.0000674200000000,  0.0000028200000000, -0.0000035500000000 ]  - [   0.0130952000000000,  0.0045042700000000, -0.0000293900000000 ]  - [   0.0002398700000000, -0.0000494400000000, -0.0000005200000000 ]  - [  -0.0046274800000000,  0.0021194400000000, -0.0000220500000000 ]  - [  -0.0031304900000000, -0.0018979600000000,  0.0000127800000000 ]  - [  -0.0038866800000000,  0.0012324500000000, -0.0000094700000000 ]  - [  -0.0002142500000000,  0.0000022600000000, -0.0000013600000000 ]  - [   0.0005504400000000,  0.0009109100000000,  0.0004739800000000 ]  - [   0.0000025400000000, -0.0002707700000000, -0.0000133800000000 ]  - [  -0.0000642900000000,  0.0003139200000000,  0.0001795300000000 ]  - [   0.0007158200000000,  0.0006812500000000, -0.0013687900000000 ]  - [   0.0012728200000000, -0.0030570800000000,  0.0002216200000000 ]  - [   0.0002848100000000, -0.0000093500000000, -0.0000095200000000 ]  - [  -0.0004134800000000, -0.0011311400000000, -0.0004240700000000 ]  - [  -0.0003509900000000, -0.0000977900000000,  0.0000079600000000 ]  - [  -0.0000538300000000, -0.0002363200000000, -0.0001797200000000 ]  - [   0.0007457000000000,  0.0001277300000000,  0.0013580600000000 ]  - [   0.0005917700000000,  0.0014553300000000, -0.0004671700000000 ]  - [   0.0000023000000000,  0.0002805700000000,  0.0000129900000000 ]  - [   0.0001319300000000, -0.0011199100000000,  0.0004239000000000 ]  - [   0.0001997300000000, -0.0000968300000000, -0.0000084600000000 ]  - [   0.0007279900000000, -0.0030942500000000, -0.0002246100000000 ]  - [  -0.0002663400000000, -0.0000097700000000,  0.0000092100000000 ]  - [  -0.0016779700000000, -0.0010619400000000, -0.0001493200000000 ]  - [  -0.0000342400000000, -0.0001351700000000, -0.0001657900000000 ]  - [   0.0017851700000000, -0.0002654100000000,  0.0000348700000000 ]  - [   0.0000603700000000, -0.0001316800000000,  0.0001948900000000 ]  - [   0.0008433600000000, -0.0001650500000000, -0.0001658100000000 ]  - 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