# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0c52ea38-87b9-4ff4-b843-ca5f6f0d0cef/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 P4PtF12 / I-43m (217) / materials id 555863](https://mdr.nims.go.jp/datasets/2c646d92-ccc7-4c4b-9613-0dd48a358ce1)

## 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-43m"  number: 217  Hall_symbol: "I -4 2 3"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:  - [    -4.213401945000000,     4.213401945000000,     4.213401945000000 ] # a  - [     4.213401945000000,    -4.213401945000000,     4.213401945000000 ] # b  - [     4.213401945000000,     4.213401945000000,    -4.213401945000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.305157900000000 ]    mass: 30.973762  - symbol: P  # 2    coordinates: [  0.694842100000000,  0.694842100000000,  0.694842100000000 ]    mass: 30.973762  - symbol: P  # 3    coordinates: [  0.305157900000000,  0.000000000000000,  0.000000000000000 ]    mass: 30.973762  - symbol: P  # 4    coordinates: [  0.000000000000000,  0.305157900000000,  0.000000000000000 ]    mass: 30.973762  - symbol: Pt # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 195.084000  - symbol: F  # 6    coordinates: [  0.000000000000000,  0.477306910000000,  0.199152630000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.800847370000000,  0.800847370000000,  0.278154280000000 ]    mass: 18.998403  - symbol: F  # 8    coordinates: [  0.522693090000000,  0.721845720000000,  0.522693090000000 ]    mass: 18.998403  - symbol: F  # 9    coordinates: [  0.199152630000000,  0.477306910000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.477306910000000,  0.199152630000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 11    coordinates: [  0.000000000000000,  0.199152630000000,  0.477306910000000 ]    mass: 18.998403  - symbol: F  # 12    coordinates: [  0.522693090000000,  0.522693090000000,  0.721845720000000 ]    mass: 18.998403  - symbol: F  # 13    coordinates: [  0.278154280000000,  0.800847370000000,  0.800847370000000 ]    mass: 18.998403  - symbol: F  # 14    coordinates: [  0.721845720000000,  0.522693090000000,  0.522693090000000 ]    mass: 18.998403  - symbol: F  # 15    coordinates: [  0.800847370000000,  0.278154280000000,  0.800847370000000 ]    mass: 18.998403  - symbol: F  # 16    coordinates: [  0.199152630000000,  0.000000000000000,  0.477306910000000 ]    mass: 18.998403  - symbol: F  # 17    coordinates: [  0.477306910000000,  0.000000000000000,  0.199152630000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.118668953621514,     0.118668953621514 ] # a*  - [     0.118668953621514,     0.000000000000000,     0.118668953621514 ] # b*  - [     0.118668953621514,     0.118668953621514,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     8.426803890000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.426803890000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.426803890000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.152578950000000,  0.152578950000000,  0.847421050000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.347421050000000,  0.347421050000000,  0.347421050000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 3    coordinates: [  0.347421050000000,  0.652578950000000,  0.652578950000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 4    coordinates: [  0.152578950000000,  0.847421050000000,  0.152578950000000 ]    mass: 30.973762    reduced_to: 4  - symbol: P  # 5    coordinates: [  0.652578950000000,  0.652578950000000,  0.347421050000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 6    coordinates: [  0.847421050000000,  0.847421050000000,  0.847421050000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 7    coordinates: [  0.847421050000000,  0.152578950000000,  0.152578950000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 8    coordinates: [  0.652578950000000,  0.347421050000000,  0.652578950000000 ]    mass: 30.973762    reduced_to: 4  - symbol: Pt # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 9  - symbol: Pt # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 195.084000    reduced_to: 9  - symbol: F  # 11    coordinates: [  0.338229770000000,  0.860922860000000,  0.139077140000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.139077140000000,  0.139077140000000,  0.661770230000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.360922860000000,  0.161770230000000,  0.360922860000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.639077140000000,  0.360922860000000,  0.838229770000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 15    coordinates: [  0.360922860000000,  0.639077140000000,  0.838229770000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.338229770000000,  0.139077140000000,  0.860922860000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 17    coordinates: [  0.360922860000000,  0.360922860000000,  0.161770230000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.661770230000000,  0.139077140000000,  0.139077140000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.161770230000000,  0.360922860000000,  0.360922860000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.139077140000000,  0.661770230000000,  0.139077140000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 21    coordinates: [  0.139077140000000,  0.338229770000000,  0.860922860000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.860922860000000,  0.338229770000000,  0.139077140000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.838229770000000,  0.360922860000000,  0.639077140000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 24    coordinates: [  0.639077140000000,  0.639077140000000,  0.161770230000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 25    coordinates: [  0.860922860000000,  0.661770230000000,  0.860922860000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 26    coordinates: [  0.139077140000000,  0.860922860000000,  0.338229770000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 27    coordinates: [  0.860922860000000,  0.139077140000000,  0.338229770000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 28    coordinates: [  0.838229770000000,  0.639077140000000,  0.360922860000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 29    coordinates: [  0.860922860000000,  0.860922860000000,  0.661770230000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 30    coordinates: [  0.161770230000000,  0.639077140000000,  0.639077140000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 31    coordinates: [  0.661770230000000,  0.860922860000000,  0.860922860000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 32    coordinates: [  0.639077140000000,  0.161770230000000,  0.639077140000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 33    coordinates: [  0.639077140000000,  0.838229770000000,  0.360922860000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 34    coordinates: [  0.360922860000000,  0.838229770000000,  0.639077140000000 ]    mass: 18.998403    reduced_to: 22supercell:  lattice:  - [     8.426803890000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.426803890000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.426803890000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.152578950000000,  0.152578950000000,  0.847421050000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.347421050000000,  0.347421050000000,  0.347421050000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 3    coordinates: [  0.347421050000000,  0.652578950000000,  0.652578950000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 4    coordinates: [  0.152578950000000,  0.847421050000000,  0.152578950000000 ]    mass: 30.973762    reduced_to: 4  - symbol: P  # 5    coordinates: [  0.652578950000000,  0.652578950000000,  0.347421050000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 6    coordinates: [  0.847421050000000,  0.847421050000000,  0.847421050000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 7    coordinates: [  0.847421050000000,  0.152578950000000,  0.152578950000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 8    coordinates: [  0.652578950000000,  0.347421050000000,  0.652578950000000 ]    mass: 30.973762    reduced_to: 4  - symbol: Pt # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 9  - symbol: Pt # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 195.084000    reduced_to: 9  - symbol: F  # 11    coordinates: [  0.338229770000000,  0.860922860000000,  0.139077140000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.139077140000000,  0.139077140000000,  0.661770230000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.360922860000000,  0.161770230000000,  0.360922860000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.639077140000000,  0.360922860000000,  0.838229770000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 15    coordinates: [  0.360922860000000,  0.639077140000000,  0.838229770000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.338229770000000,  0.139077140000000,  0.860922860000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 17    coordinates: [  0.360922860000000,  0.360922860000000,  0.161770230000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.661770230000000,  0.139077140000000,  0.139077140000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.161770230000000,  0.360922860000000,  0.360922860000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.139077140000000,  0.661770230000000,  0.139077140000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 21    coordinates: [  0.139077140000000,  0.338229770000000,  0.860922860000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.860922860000000,  0.338229770000000,  0.139077140000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.838229770000000,  0.360922860000000,  0.639077140000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 24    coordinates: [  0.639077140000000,  0.639077140000000,  0.161770230000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 25    coordinates: [  0.860922860000000,  0.661770230000000,  0.860922860000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 26    coordinates: [  0.139077140000000,  0.860922860000000,  0.338229770000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 27    coordinates: [  0.860922860000000,  0.139077140000000,  0.338229770000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 28    coordinates: [  0.838229770000000,  0.639077140000000,  0.360922860000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 29    coordinates: [  0.860922860000000,  0.860922860000000,  0.661770230000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 30    coordinates: [  0.161770230000000,  0.639077140000000,  0.639077140000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 31    coordinates: [  0.661770230000000,  0.860922860000000,  0.860922860000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 32    coordinates: [  0.639077140000000,  0.161770230000000,  0.639077140000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 33    coordinates: [  0.639077140000000,  0.838229770000000,  0.360922860000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 34    coordinates: [  0.360922860000000,  0.838229770000000,  0.639077140000000 ]    mass: 18.998403    reduced_to: 22displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.4128183000000000, -0.0131933700000000,  0.0131933700000000 ]  - [  -0.0037586900000000,  0.0013221400000000,  0.0039733300000000 ]  - [  -0.0037586900000000, -0.0039733300000000, -0.0013221400000000 ]  - [  -0.0162970500000000,  0.0070969300000000, -0.0070969300000000 ]  - [   0.0055996700000000,  0.0030733200000000, -0.0030733200000000 ]  - [   0.0210236000000000,  0.0218201900000000,  0.0069823600000000 ]  - [   0.0210236000000000, -0.0069823600000000, -0.0218201900000000 ]  - [   0.0122760200000000,  0.0039964500000000, -0.0039964500000000 ]  - [   0.0388442500000000,  0.0168281800000000, -0.0168281800000000 ]  - [  -0.0020323900000000, -0.0019428200000000,  0.0019428200000000 ]  - [   0.0108128000000000, -0.0004387000000000,  0.0004387000000000 ]  - [   0.0366497700000000,  0.0032566000000000,  0.0181460000000000 ]  - [   0.0011706800000000, -0.0002825700000000,  0.0002603700000000 ]  - [  -0.0030531600000000, -0.0000946800000000,  0.0019384700000000 ]  - [   0.0011706800000000, -0.0002603700000000,  0.0002825700000000 ]  - [   0.2814287400000000, -0.0025905500000000,  0.0025905500000000 ]  - [   0.0009973400000000, -0.0002893800000000, -0.0042846700000000 ]  - [  -0.0066456700000000, -0.0008037900000000,  0.0011591100000000 ]  - [   0.0025581300000000,  0.0006597100000000,  0.0003134700000000 ]  - [   0.0016722900000000, -0.0057947600000000,  0.0014437900000000 ]  - [   0.0366497700000000, -0.0181460000000000, -0.0032566000000000 ]  - [  -0.0023883000000000,  0.0064844600000000,  0.0028651600000000 ]  - [  -0.0052856000000000,  0.0009038900000000, -0.0009038900000000 ]  - [  -0.0016520800000000, -0.0012648600000000,  0.0015374800000000 ]  - [  -0.0014650600000000, -0.0026254000000000,  0.0005271300000000 ]  - [   0.0016722900000000, -0.0014437900000000,  0.0057947600000000 ]  - [  -0.0014650600000000, -0.0005271300000000,  0.0026254000000000 ]  - [  -0.0027458700000000, -0.0012589800000000,  0.0012589800000000 ]  - [  -0.0023883000000000, -0.0028651600000000, -0.0064844600000000 ]  - [   0.0025581300000000, -0.0003134700000000, -0.0006597100000000 ]  - [  -0.0066456700000000, -0.0011591100000000,  0.0008037900000000 ]  - [  -0.0030531600000000, -0.0019384700000000,  0.0000946800000000 ]  - [  -0.0016520800000000, -0.0015374800000000,  0.0012648600000000 ]  - [   0.0009973400000000,  0.0042846700000000,  0.0002893800000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.3954360700000000,  0.0169136800000000, -0.0169136800000000 ]  - [   0.0035117400000000, -0.0015325200000000, -0.0041435000000000 ]  - [   0.0035117400000000,  0.0041435000000000,  0.0015325200000000 ]  - [   0.0167039100000000, -0.0072200900000000,  0.0072200900000000 ]  - [  -0.0054378800000000, -0.0029207800000000,  0.0029207800000000 ]  - [  -0.0212451400000000, -0.0222002800000000, -0.0073377000000000 ]  - [  -0.0212451400000000,  0.0073377000000000,  0.0222002800000000 ]  - [  -0.0121030200000000, -0.0041224800000000,  0.0041224800000000 ]  - [  -0.0399865400000000, -0.0181151200000000,  0.0181151200000000 ]  - [   0.0020601800000000,  0.0019372900000000, -0.0019372900000000 ]  - [  -0.0106659700000000,  0.0017061800000000, -0.0017061800000000 ]  - [  -0.0375826500000000, -0.0044769200000000, -0.0170698000000000 ]  - [   0.0001217300000000,  0.0002047000000000,  0.0010148800000000 ]  - [   0.0017700500000000,  0.0013557700000000, -0.0018218400000000 ]  - [   0.0001217300000000, -0.0010148800000000, -0.0002047000000000 ]  - [  -0.2633858200000000,  0.0001191200000000, -0.0001191200000000 ]  - [   0.0002963400000000,  0.0015635500000000,  0.0041936900000000 ]  - [   0.0065479300000000, -0.0004880900000000, -0.0024553400000000 ]  - [  -0.0026205400000000,  0.0006238200000000,  0.0009589100000000 ]  - [  -0.0029981500000000,  0.0057537400000000, -0.0027227100000000 ]  - [  -0.0375826500000000,  0.0170698000000000,  0.0044769200000000 ]  - [   0.0036596500000000, -0.0064084800000000, -0.0041594700000000 ]  - [   0.0053798900000000,  0.0003598900000000, -0.0003598900000000 ]  - [   0.0003766400000000, -0.0000065700000000, -0.0016419800000000 ]  - [   0.0027365600000000,  0.0025539700000000,  0.0007730800000000 ]  - [  -0.0029981500000000,  0.0027227100000000, -0.0057537400000000 ]  - [   0.0027365600000000, -0.0007730800000000, -0.0025539700000000 ]  - [   0.0028508700000000, -0.0000121600000000,  0.0000121600000000 ]  - [   0.0036596500000000,  0.0041594700000000,  0.0064084800000000 ]  - [  -0.0026205400000000, -0.0009589100000000, -0.0006238200000000 ]  - [   0.0065479300000000,  0.0024553400000000,  0.0004880900000000 ]  - [   0.0017700500000000,  0.0018218400000000, -0.0013557700000000 ]  - [   0.0003766400000000,  0.0016419800000000,  0.0000065700000000 ]  - [   0.0002963400000000, -0.0041936900000000, -0.0015635500000000 ]- atom:    9  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0402805900000000,  0.0181577300000000, -0.0181577300000000 ]  - [  -0.0021115700000000, -0.0020348800000000, -0.0020348800000000 ]  - [  -0.0021115700000000,  0.0020348800000000,  0.0020348800000000 ]  - 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