# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/09f4508d-7fe8-4b2f-a757-e3e93d909100/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 Zn4B6SeO12 / I-43m (217) / materials id 14921](https://mdr.nims.go.jp/datasets/db5904c6-e158-45fe-8e1c-0edba88352b6)

## 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:  - [    -3.840979955000000,     3.840979955000000,     3.840979955000000 ] # a  - [     3.840979955000000,    -3.840979955000000,     3.840979955000000 ] # b  - [     3.840979955000000,     3.840979955000000,    -3.840979955000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 10.811000  - symbol: B  # 2    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 10.811000  - symbol: B  # 3    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 10.811000  - symbol: B  # 4    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 10.811000  - symbol: B  # 5    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 10.811000  - symbol: B  # 6    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 10.811000  - symbol: O  # 7    coordinates: [  0.287460580000000,  0.715934860000000,  0.715934860000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.000000000000000,  0.571525720000000,  0.284065140000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.284065140000000,  0.571525720000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.428474280000000,  0.428474280000000,  0.712539420000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.284065140000000,  0.571525720000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.284065140000000,  0.000000000000000,  0.571525720000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.428474280000000,  0.712539420000000,  0.428474280000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.715934860000000,  0.287460580000000,  0.715934860000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.715934860000000,  0.715934860000000,  0.287460580000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.571525720000000,  0.284065140000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.571525720000000,  0.000000000000000,  0.284065140000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.712539420000000,  0.428474280000000,  0.428474280000000 ]    mass: 15.999400  - symbol: Zn # 19    coordinates: [  0.353738460000000,  0.000000000000000,  0.000000000000000 ]    mass: 65.380000  - symbol: Zn # 20    coordinates: [  0.000000000000000,  0.353738460000000,  0.000000000000000 ]    mass: 65.380000  - symbol: Zn # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.353738460000000 ]    mass: 65.380000  - symbol: Zn # 22    coordinates: [  0.646261540000000,  0.646261540000000,  0.646261540000000 ]    mass: 65.380000  - symbol: Se # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 78.960000  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.130175113085171,     0.130175113085171 ] # a*  - [     0.130175113085171,     0.000000000000000,     0.130175113085171 ] # b*  - [     0.130175113085171,     0.130175113085171,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     7.681959910000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.681959910000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.681959910000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 5    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 8    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 9    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 10    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 11    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 12    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 6  - symbol: O  # 13    coordinates: [  0.572204570000000,  0.143730290000000,  0.143730290000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.927795430000000,  0.356269710000000,  0.643730290000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.927795430000000,  0.643730290000000,  0.356269710000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.356269710000000,  0.356269710000000,  0.072204570000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.143730290000000,  0.856269710000000,  0.427795430000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.143730290000000,  0.427795430000000,  0.856269710000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.356269710000000,  0.072204570000000,  0.356269710000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.143730290000000,  0.572204570000000,  0.143730290000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.143730290000000,  0.143730290000000,  0.572204570000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.856269710000000,  0.143730290000000,  0.427795430000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.856269710000000,  0.427795430000000,  0.143730290000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.072204570000000,  0.356269710000000,  0.356269710000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.072204570000000,  0.643730290000000,  0.643730290000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 26    coordinates: [  0.427795430000000,  0.856269710000000,  0.143730290000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 27    coordinates: [  0.427795430000000,  0.143730290000000,  0.856269710000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 28    coordinates: [  0.856269710000000,  0.856269710000000,  0.572204570000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 29    coordinates: [  0.643730290000000,  0.356269710000000,  0.927795430000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 30    coordinates: [  0.643730290000000,  0.927795430000000,  0.356269710000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 31    coordinates: [  0.856269710000000,  0.572204570000000,  0.856269710000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.643730290000000,  0.072204570000000,  0.643730290000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 33    coordinates: [  0.643730290000000,  0.643730290000000,  0.072204570000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 34    coordinates: [  0.356269710000000,  0.643730290000000,  0.927795430000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 35    coordinates: [  0.356269710000000,  0.927795430000000,  0.643730290000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 36    coordinates: [  0.572204570000000,  0.856269710000000,  0.856269710000000 ]    mass: 15.999400    reduced_to: 24  - symbol: Zn # 37    coordinates: [  0.823130770000000,  0.176869230000000,  0.176869230000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 38    coordinates: [  0.176869230000000,  0.823130770000000,  0.176869230000000 ]    mass: 65.380000    reduced_to: 38  - symbol: Zn # 39    coordinates: [  0.676869230000000,  0.676869230000000,  0.323130770000000 ]    mass: 65.380000    reduced_to: 39  - symbol: Zn # 40    coordinates: [  0.323130770000000,  0.323130770000000,  0.323130770000000 ]    mass: 65.380000    reduced_to: 40  - symbol: Zn # 41    coordinates: [  0.323130770000000,  0.676869230000000,  0.676869230000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 42    coordinates: [  0.676869230000000,  0.323130770000000,  0.676869230000000 ]    mass: 65.380000    reduced_to: 38  - symbol: Zn # 43    coordinates: [  0.176869230000000,  0.176869230000000,  0.823130770000000 ]    mass: 65.380000    reduced_to: 39  - symbol: Zn # 44    coordinates: [  0.823130770000000,  0.823130770000000,  0.823130770000000 ]    mass: 65.380000    reduced_to: 40  - symbol: Se # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 45  - symbol: Se # 46    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 45supercell:  lattice:  - [     7.681959910000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.681959910000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.681959910000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 5    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 8    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 9    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 10    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 11    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 12    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 6  - symbol: O  # 13    coordinates: [  0.572204570000000,  0.143730290000000,  0.143730290000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.927795430000000,  0.356269710000000,  0.643730290000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.927795430000000,  0.643730290000000,  0.356269710000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.356269710000000,  0.356269710000000,  0.072204570000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.143730290000000,  0.856269710000000,  0.427795430000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.143730290000000,  0.427795430000000,  0.856269710000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.356269710000000,  0.072204570000000,  0.356269710000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.143730290000000,  0.572204570000000,  0.143730290000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.143730290000000,  0.143730290000000,  0.572204570000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.856269710000000,  0.143730290000000,  0.427795430000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.856269710000000,  0.427795430000000,  0.143730290000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.072204570000000,  0.356269710000000,  0.356269710000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.072204570000000,  0.643730290000000,  0.643730290000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 26    coordinates: [  0.427795430000000,  0.856269710000000,  0.143730290000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 27    coordinates: [  0.427795430000000,  0.143730290000000,  0.856269710000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 28    coordinates: [  0.856269710000000,  0.856269710000000,  0.572204570000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 29    coordinates: [  0.643730290000000,  0.356269710000000,  0.927795430000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 30    coordinates: [  0.643730290000000,  0.927795430000000,  0.356269710000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 31    coordinates: [  0.856269710000000,  0.572204570000000,  0.856269710000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.643730290000000,  0.072204570000000,  0.643730290000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 33    coordinates: [  0.643730290000000,  0.643730290000000,  0.072204570000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 34    coordinates: [  0.356269710000000,  0.643730290000000,  0.927795430000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 35    coordinates: [  0.356269710000000,  0.927795430000000,  0.643730290000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 36    coordinates: [  0.572204570000000,  0.856269710000000,  0.856269710000000 ]    mass: 15.999400    reduced_to: 24  - symbol: Zn # 37    coordinates: [  0.823130770000000,  0.176869230000000,  0.176869230000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 38    coordinates: [  0.176869230000000,  0.823130770000000,  0.176869230000000 ]    mass: 65.380000    reduced_to: 38  - symbol: Zn # 39    coordinates: [  0.676869230000000,  0.676869230000000,  0.323130770000000 ]    mass: 65.380000    reduced_to: 39  - symbol: Zn # 40    coordinates: [  0.323130770000000,  0.323130770000000,  0.323130770000000 ]    mass: 65.380000    reduced_to: 40  - symbol: Zn # 41    coordinates: [  0.323130770000000,  0.676869230000000,  0.676869230000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 42    coordinates: [  0.676869230000000,  0.323130770000000,  0.676869230000000 ]    mass: 65.380000    reduced_to: 38  - symbol: Zn # 43    coordinates: [  0.176869230000000,  0.176869230000000,  0.823130770000000 ]    mass: 65.380000    reduced_to: 39  - symbol: Zn # 44    coordinates: [  0.823130770000000,  0.823130770000000,  0.823130770000000 ]    mass: 65.380000    reduced_to: 40  - symbol: Se # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 45  - symbol: Se # 46    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 45displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.3011521300000000, -0.0000399300000000,  0.0034432100000000 ]  - [   0.0106784900000000, -0.0011897700000000, -0.0028276300000000 ]  - [  -0.0144944400000000, -0.0063552000000000,  0.0121082600000000 ]  - [   0.0015604600000000, -0.0027971300000000, -0.0002976800000000 ]  - [   0.0244284400000000, -0.0120199500000000, -0.0269282300000000 ]  - [   0.0040056200000000,  0.0014800400000000,  0.0000068500000000 ]  - [   0.0015483400000000, -0.0000006600000000, -0.0000011800000000 ]  - [  -0.0146210600000000, -0.0063786300000000, -0.0121330200000000 ]  - [   0.0106345800000000, -0.0011869800000000,  0.0027902400000000 ]  - [   0.0242066600000000, -0.0122181600000000,  0.0267746300000000 ]  - [   0.0015743900000000, -0.0028234700000000,  0.0003130000000000 ]  - [  -0.0077011800000000,  0.0056792300000000, -0.0000159900000000 ]  - [  -0.0051456100000000, -0.0021218500000000,  0.0000774100000000 ]  - [   0.0051409400000000, -0.0021636700000000, -0.0045334100000000 ]  - [   0.0580569300000000, -0.0152455100000000, -0.0051571200000000 ]  - [  -0.0110942800000000,  0.0081779500000000,  0.0042308200000000 ]  - [   0.0069868800000000,  0.0036350400000000, -0.0011854000000000 ]  - [   0.0037498600000000,  0.0042470400000000,  0.0098345400000000 ]  - 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