# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b09a396d-3445-4782-b691-36a890c27849/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 Yb4Mg4Fe3H22 / P-43m (215) / materials id 643071](https://mdr.nims.go.jp/datasets/96f42cba-50d0-4091-a6d7-80c7d54ed7f2)

## 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: "P-43m"  number: 215  Hall_symbol: "P -4 2 3"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.499490850000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.499490850000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.499490850000000 ] # c  points:  - symbol: Yb # 1    coordinates: [  0.288110480000000,  0.288110480000000,  0.711889520000000 ]    mass: 173.054000  - symbol: Yb # 2    coordinates: [  0.288110480000000,  0.711889520000000,  0.288110480000000 ]    mass: 173.054000  - symbol: Yb # 3    coordinates: [  0.711889520000000,  0.288110480000000,  0.288110480000000 ]    mass: 173.054000  - symbol: Yb # 4    coordinates: [  0.711889520000000,  0.711889520000000,  0.711889520000000 ]    mass: 173.054000  - symbol: Mg # 5    coordinates: [  0.783762990000000,  0.783762990000000,  0.216237010000000 ]    mass: 24.305000  - symbol: Mg # 6    coordinates: [  0.783762990000000,  0.216237010000000,  0.783762990000000 ]    mass: 24.305000  - symbol: Mg # 7    coordinates: [  0.216237010000000,  0.783762990000000,  0.783762990000000 ]    mass: 24.305000  - symbol: Mg # 8    coordinates: [  0.216237010000000,  0.216237010000000,  0.216237010000000 ]    mass: 24.305000  - symbol: Fe # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 55.845000  - symbol: Fe # 10    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 55.845000  - symbol: Fe # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 55.845000  - symbol: H  # 12    coordinates: [  0.000000000000000,  0.500000000000000,  0.241029840000000 ]    mass: 1.007940  - symbol: H  # 13    coordinates: [  0.500000000000000,  0.758970160000000,  0.000000000000000 ]    mass: 1.007940  - symbol: H  # 14    coordinates: [  0.758970160000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940  - symbol: H  # 15    coordinates: [  0.000000000000000,  0.758970160000000,  0.500000000000000 ]    mass: 1.007940  - symbol: H  # 16    coordinates: [  0.500000000000000,  0.000000000000000,  0.241029840000000 ]    mass: 1.007940  - symbol: H  # 17    coordinates: [  0.758970160000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940  - symbol: H  # 18    coordinates: [  0.000000000000000,  0.500000000000000,  0.758970160000000 ]    mass: 1.007940  - symbol: H  # 19    coordinates: [  0.500000000000000,  0.241029840000000,  0.000000000000000 ]    mass: 1.007940  - symbol: H  # 20    coordinates: [  0.000000000000000,  0.241029840000000,  0.500000000000000 ]    mass: 1.007940  - symbol: H  # 21    coordinates: [  0.500000000000000,  0.000000000000000,  0.758970160000000 ]    mass: 1.007940  - symbol: H  # 22    coordinates: [  0.241029840000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940  - symbol: H  # 23    coordinates: [  0.241029840000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940  - symbol: H  # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.259922230000000 ]    mass: 1.007940  - symbol: H  # 25    coordinates: [  0.000000000000000,  0.740077770000000,  0.000000000000000 ]    mass: 1.007940  - symbol: H  # 26    coordinates: [  0.740077770000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940  - symbol: H  # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.740077770000000 ]    mass: 1.007940  - symbol: H  # 28    coordinates: [  0.000000000000000,  0.259922230000000,  0.000000000000000 ]    mass: 1.007940  - symbol: H  # 29    coordinates: [  0.259922230000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940  - symbol: H  # 30    coordinates: [  0.621280930000000,  0.621280930000000,  0.378719070000000 ]    mass: 1.007940  - symbol: H  # 31    coordinates: [  0.621280930000000,  0.378719070000000,  0.621280930000000 ]    mass: 1.007940  - symbol: H  # 32    coordinates: [  0.378719070000000,  0.621280930000000,  0.621280930000000 ]    mass: 1.007940  - symbol: H  # 33    coordinates: [  0.378719070000000,  0.378719070000000,  0.378719070000000 ]    mass: 1.007940  reciprocal_lattice: # without 2pi  - [     0.153858205677757,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.153858205677757,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.153858205677757 ] # c*unit_cell:  lattice:  - [     6.499490850000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.499490850000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.499490850000000 ] # c  points:  - symbol: Yb # 1    coordinates: [  0.288110480000000,  0.288110480000000,  0.711889520000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 2    coordinates: [  0.288110480000000,  0.711889520000000,  0.288110480000000 ]    mass: 173.054000    reduced_to: 2  - symbol: Yb # 3    coordinates: [  0.711889520000000,  0.288110480000000,  0.288110480000000 ]    mass: 173.054000    reduced_to: 3  - symbol: Yb # 4    coordinates: [  0.711889520000000,  0.711889520000000,  0.711889520000000 ]    mass: 173.054000    reduced_to: 4  - symbol: Mg # 5    coordinates: [  0.783762990000000,  0.783762990000000,  0.216237010000000 ]    mass: 24.305000    reduced_to: 5  - symbol: Mg # 6    coordinates: [  0.783762990000000,  0.216237010000000,  0.783762990000000 ]    mass: 24.305000    reduced_to: 6  - symbol: Mg # 7    coordinates: [  0.216237010000000,  0.783762990000000,  0.783762990000000 ]    mass: 24.305000    reduced_to: 7  - symbol: Mg # 8    coordinates: [  0.216237010000000,  0.216237010000000,  0.216237010000000 ]    mass: 24.305000    reduced_to: 8  - symbol: Fe # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 55.845000    reduced_to: 9  - symbol: Fe # 10    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 55.845000    reduced_to: 10  - symbol: Fe # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 55.845000    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.000000000000000,  0.500000000000000,  0.241029840000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.500000000000000,  0.758970160000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.758970160000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.000000000000000,  0.758970160000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.500000000000000,  0.000000000000000,  0.241029840000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.758970160000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.000000000000000,  0.500000000000000,  0.758970160000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.500000000000000,  0.241029840000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.000000000000000,  0.241029840000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 21    coordinates: [  0.500000000000000,  0.000000000000000,  0.758970160000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.241029840000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 23    coordinates: [  0.241029840000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.259922230000000 ]    mass: 1.007940    reduced_to: 24  - symbol: H  # 25    coordinates: [  0.000000000000000,  0.740077770000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 26    coordinates: [  0.740077770000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 26  - symbol: H  # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.740077770000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 28    coordinates: [  0.000000000000000,  0.259922230000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 29    coordinates: [  0.259922230000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 30    coordinates: [  0.621280930000000,  0.621280930000000,  0.378719070000000 ]    mass: 1.007940    reduced_to: 30  - symbol: H  # 31    coordinates: [  0.621280930000000,  0.378719070000000,  0.621280930000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 32    coordinates: [  0.378719070000000,  0.621280930000000,  0.621280930000000 ]    mass: 1.007940    reduced_to: 32  - symbol: H  # 33    coordinates: [  0.378719070000000,  0.378719070000000,  0.378719070000000 ]    mass: 1.007940    reduced_to: 33supercell:  lattice:  - [     6.499490850000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.499490850000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.499490850000000 ] # c  points:  - symbol: Yb # 1    coordinates: [  0.288110480000000,  0.288110480000000,  0.711889520000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 2    coordinates: [  0.288110480000000,  0.711889520000000,  0.288110480000000 ]    mass: 173.054000    reduced_to: 2  - symbol: Yb # 3    coordinates: [  0.711889520000000,  0.288110480000000,  0.288110480000000 ]    mass: 173.054000    reduced_to: 3  - symbol: Yb # 4    coordinates: [  0.711889520000000,  0.711889520000000,  0.711889520000000 ]    mass: 173.054000    reduced_to: 4  - symbol: Mg # 5    coordinates: [  0.783762990000000,  0.783762990000000,  0.216237010000000 ]    mass: 24.305000    reduced_to: 5  - symbol: Mg # 6    coordinates: [  0.783762990000000,  0.216237010000000,  0.783762990000000 ]    mass: 24.305000    reduced_to: 6  - symbol: Mg # 7    coordinates: [  0.216237010000000,  0.783762990000000,  0.783762990000000 ]    mass: 24.305000    reduced_to: 7  - symbol: Mg # 8    coordinates: [  0.216237010000000,  0.216237010000000,  0.216237010000000 ]    mass: 24.305000    reduced_to: 8  - symbol: Fe # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 55.845000    reduced_to: 9  - symbol: Fe # 10    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 55.845000    reduced_to: 10  - symbol: Fe # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 55.845000    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.000000000000000,  0.500000000000000,  0.241029840000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.500000000000000,  0.758970160000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.758970160000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.000000000000000,  0.758970160000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.500000000000000,  0.000000000000000,  0.241029840000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.758970160000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.000000000000000,  0.500000000000000,  0.758970160000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.500000000000000,  0.241029840000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.000000000000000,  0.241029840000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 21    coordinates: [  0.500000000000000,  0.000000000000000,  0.758970160000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.241029840000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 23    coordinates: [  0.241029840000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.259922230000000 ]    mass: 1.007940    reduced_to: 24  - symbol: H  # 25    coordinates: [  0.000000000000000,  0.740077770000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 26    coordinates: [  0.740077770000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 26  - symbol: H  # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.740077770000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 28    coordinates: [  0.000000000000000,  0.259922230000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 29    coordinates: [  0.259922230000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 30    coordinates: [  0.621280930000000,  0.621280930000000,  0.378719070000000 ]    mass: 1.007940    reduced_to: 30  - symbol: H  # 31    coordinates: [  0.621280930000000,  0.378719070000000,  0.621280930000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 32    coordinates: [  0.378719070000000,  0.621280930000000,  0.621280930000000 ]    mass: 1.007940    reduced_to: 32  - symbol: H  # 33    coordinates: [  0.378719070000000,  0.378719070000000,  0.378719070000000 ]    mass: 1.007940    reduced_to: 33displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0710058800000000,  0.0044199700000000, -0.0044199700000000 ]  - [  -0.0028950400000000, -0.0002254200000000,  0.0002254200000000 ]  - [   0.0058258000000000,  0.0002236900000000, -0.0031876200000000 ]  - [   0.0058258000000000,  0.0031876200000000, -0.0002236900000000 ]  - [   0.0032567900000000, -0.0005407500000000,  0.0005407500000000 ]  - [   0.0237206500000000, -0.0007815900000000,  0.0007815900000000 ]  - [  -0.0056213500000000, -0.0008048700000000, -0.0006587400000000 ]  - [  -0.0056213500000000,  0.0006587400000000,  0.0008048700000000 ]  - [   0.0020687600000000, -0.0007495800000000,  0.0008115200000000 ]  - [   0.0020687600000000, -0.0008115200000000,  0.0007495800000000 ]  - [   0.0051474200000000,  0.0010747100000000, -0.0010747100000000 ]  - [  -0.0000146600000000, -0.0001657300000000, -0.0001665400000000 ]  - [  -0.0001323900000000,  0.0012903600000000,  0.0001588100000000 ]  - [  -0.0002027800000000,  0.0004665300000000,  0.0001577800000000 ]  - [  -0.0000146600000000,  0.0001665400000000,  0.0001657300000000 ]  - [  -0.0001323900000000, -0.0001588100000000, -0.0012903600000000 ]  - [  -0.0002027800000000, -0.0001577800000000, -0.0004665300000000 ]  - [   0.0058503100000000, -0.0045302700000000, -0.0007158900000000 ]  - [   0.0034001100000000, -0.0015046400000000,  0.0043113800000000 ]  - [   0.0058503100000000,  0.0007158900000000,  0.0045302700000000 ]  - [   0.0034001100000000, -0.0043113800000000,  0.0015046400000000 ]  - [   0.0014236300000000,  0.0009518900000000,  0.0010053800000000 ]  - [   0.0014236300000000, -0.0010053800000000, -0.0009518900000000 ]  - [   0.0002378600000000,  0.0004901000000000, -0.0000179400000000 ]  - [   0.0002378600000000,  0.0000179400000000, -0.0004901000000000 ]  - [  -0.0011629500000000, -0.0006348400000000,  0.0006348400000000 ]  - [  -0.0001351500000000, -0.0003576300000000, -0.0014855800000000 ]  - [  -0.0001351500000000,  0.0014855800000000,  0.0003576300000000 ]  - [   0.0024614400000000, -0.0000974300000000,  0.0000974300000000 ]  - [   0.0000075100000000,  0.0001004500000000, -0.0001004500000000 ]  - [   0.0070889400000000,  0.0002349600000000, -0.0002349600000000 ]  - [   0.0039904200000000,  0.0017651800000000,  0.0004125400000000 ]  - [   0.0039904200000000, -0.0004125400000000, -0.0017651800000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0707300900000000, -0.0046071800000000,  0.0046071800000000 ]  - [   0.0027488500000000,  0.0003745100000000, -0.0003745100000000 ]  - [  -0.0056524200000000, -0.0003770300000000,  0.0030074900000000 ]  - [  -0.0056524200000000, -0.0030074900000000,  0.0003770300000000 ]  - [  -0.0033773800000000,  0.0004123600000000, -0.0004123600000000 ]  - [  -0.0237974100000000,  0.0008549300000000, -0.0008549300000000 ]  - [   0.0057763900000000,  0.0006751600000000,  0.0005194900000000 ]  - [   0.0057763900000000, -0.0005194900000000, -0.0006751600000000 ]  - [  -0.0022676000000000,  0.0007159100000000, -0.0008791200000000 ]  - [  -0.0022676000000000,  0.0008791200000000, -0.0007159100000000 ]  - [  -0.0050039400000000, -0.0010832800000000,  0.0010832800000000 ]  - [   0.0000268400000000,  0.0001617000000000, -0.0010941900000000 ]  - [   0.0001243900000000, -0.0000117200000000, -0.0001644900000000 ]  - [   0.0014511000000000, -0.0004762100000000, -0.0001653200000000 ]  - [   0.0000268400000000,  0.0010941900000000, -0.0001617000000000 ]  - [   0.0001243900000000,  0.0001644900000000,  0.0000117200000000 ]  - [   0.0014511000000000,  0.0001653200000000,  0.0004762100000000 ]  - [  -0.0060969400000000,  0.0047417400000000,  0.0020798800000000 ]  - [  -0.0033189500000000,  0.0001660400000000, -0.0041629000000000 ]  - 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