# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/41cbc56d-2362-49e1-a87a-f2876a146a50/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 Zn4B6O13 / I-43m (217) / materials id 4812](https://mdr.nims.go.jp/datasets/f4366da9-01d5-426f-b130-411442239899)

## 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:  - [    -3.737525040000000,     3.737525040000000,     3.737525040000000 ] # a  - [     3.737525040000000,    -3.737525040000000,     3.737525040000000 ] # b  - [     3.737525040000000,     3.737525040000000,    -3.737525040000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 10.811000  - symbol: B  # 2    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 10.811000  - symbol: B  # 3    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 10.811000  - symbol: B  # 4    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 10.811000  - symbol: B  # 5    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 10.811000  - symbol: B  # 6    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 10.811000  - symbol: O  # 7    coordinates: [  0.719992220000000,  0.445070740000000,  0.445070740000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.000000000000000,  0.554929260000000,  0.274921480000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.554929260000000,  0.274921480000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.000000000000000,  0.274921480000000,  0.554929260000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.725078520000000,  0.280007780000000,  0.725078520000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.554929260000000,  0.000000000000000,  0.274921480000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.274921480000000,  0.000000000000000,  0.554929260000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.274921480000000,  0.554929260000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.445070740000000,  0.445070740000000,  0.719992220000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.445070740000000,  0.719992220000000,  0.445070740000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.280007780000000,  0.725078520000000,  0.725078520000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.725078520000000,  0.725078520000000,  0.280007780000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: Zn # 20    coordinates: [  0.305224080000000,  0.000000000000000,  0.000000000000000 ]    mass: 65.380000  - symbol: Zn # 21    coordinates: [  0.000000000000000,  0.305224080000000,  0.000000000000000 ]    mass: 65.380000  - symbol: Zn # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.305224080000000 ]    mass: 65.380000  - symbol: Zn # 23    coordinates: [  0.694775920000000,  0.694775920000000,  0.694775920000000 ]    mass: 65.380000  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.133778367943724,     0.133778367943724 ] # a*  - [     0.133778367943724,     0.000000000000000,     0.133778367943724 ] # b*  - [     0.133778367943724,     0.133778367943724,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     7.475050080000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.475050080000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.475050080000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 5    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 8    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 9    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 10    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 11    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 12    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 6  - symbol: O  # 13    coordinates: [  0.085074630000000,  0.359996110000000,  0.359996110000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.914925370000000,  0.359996110000000,  0.640003890000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.359996110000000,  0.640003890000000,  0.914925370000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.914925370000000,  0.640003890000000,  0.359996110000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.140003890000000,  0.585074630000000,  0.140003890000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.859996110000000,  0.414925370000000,  0.140003890000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.140003890000000,  0.414925370000000,  0.859996110000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.640003890000000,  0.359996110000000,  0.914925370000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.359996110000000,  0.359996110000000,  0.085074630000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.359996110000000,  0.085074630000000,  0.359996110000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.585074630000000,  0.140003890000000,  0.140003890000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.140003890000000,  0.140003890000000,  0.585074630000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.585074630000000,  0.859996110000000,  0.859996110000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 27    coordinates: [  0.414925370000000,  0.859996110000000,  0.140003890000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 28    coordinates: [  0.859996110000000,  0.140003890000000,  0.414925370000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 29    coordinates: [  0.414925370000000,  0.140003890000000,  0.859996110000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 30    coordinates: [  0.640003890000000,  0.085074630000000,  0.640003890000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 31    coordinates: [  0.359996110000000,  0.914925370000000,  0.640003890000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 32    coordinates: [  0.640003890000000,  0.914925370000000,  0.359996110000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 33    coordinates: [  0.140003890000000,  0.859996110000000,  0.414925370000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 34    coordinates: [  0.859996110000000,  0.859996110000000,  0.585074630000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 35    coordinates: [  0.859996110000000,  0.585074630000000,  0.859996110000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 36    coordinates: [  0.085074630000000,  0.640003890000000,  0.640003890000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 37    coordinates: [  0.640003890000000,  0.640003890000000,  0.085074630000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 38    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: Zn # 39    coordinates: [  0.847387960000000,  0.152612040000000,  0.152612040000000 ]    mass: 65.380000    reduced_to: 39  - symbol: Zn # 40    coordinates: [  0.152612040000000,  0.847387960000000,  0.152612040000000 ]    mass: 65.380000    reduced_to: 40  - symbol: Zn # 41    coordinates: [  0.152612040000000,  0.152612040000000,  0.847387960000000 ]    mass: 65.380000    reduced_to: 41  - symbol: Zn # 42    coordinates: [  0.347387960000000,  0.347387960000000,  0.347387960000000 ]    mass: 65.380000    reduced_to: 42  - symbol: Zn # 43    coordinates: [  0.347387960000000,  0.652612040000000,  0.652612040000000 ]    mass: 65.380000    reduced_to: 39  - symbol: Zn # 44    coordinates: [  0.652612040000000,  0.347387960000000,  0.652612040000000 ]    mass: 65.380000    reduced_to: 40  - symbol: Zn # 45    coordinates: [  0.652612040000000,  0.652612040000000,  0.347387960000000 ]    mass: 65.380000    reduced_to: 41  - symbol: Zn # 46    coordinates: [  0.847387960000000,  0.847387960000000,  0.847387960000000 ]    mass: 65.380000    reduced_to: 42supercell:  lattice:  - [     7.475050080000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.475050080000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.475050080000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 5    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 8    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 9    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 10    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 11    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 12    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 6  - symbol: O  # 13    coordinates: [  0.085074630000000,  0.359996110000000,  0.359996110000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.914925370000000,  0.359996110000000,  0.640003890000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.359996110000000,  0.640003890000000,  0.914925370000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.914925370000000,  0.640003890000000,  0.359996110000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.140003890000000,  0.585074630000000,  0.140003890000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.859996110000000,  0.414925370000000,  0.140003890000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.140003890000000,  0.414925370000000,  0.859996110000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.640003890000000,  0.359996110000000,  0.914925370000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.359996110000000,  0.359996110000000,  0.085074630000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.359996110000000,  0.085074630000000,  0.359996110000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.585074630000000,  0.140003890000000,  0.140003890000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.140003890000000,  0.140003890000000,  0.585074630000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.585074630000000,  0.859996110000000,  0.859996110000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 27    coordinates: [  0.414925370000000,  0.859996110000000,  0.140003890000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 28    coordinates: [  0.859996110000000,  0.140003890000000,  0.414925370000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 29    coordinates: [  0.414925370000000,  0.140003890000000,  0.859996110000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 30    coordinates: [  0.640003890000000,  0.085074630000000,  0.640003890000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 31    coordinates: [  0.359996110000000,  0.914925370000000,  0.640003890000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 32    coordinates: [  0.640003890000000,  0.914925370000000,  0.359996110000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 33    coordinates: [  0.140003890000000,  0.859996110000000,  0.414925370000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 34    coordinates: [  0.859996110000000,  0.859996110000000,  0.585074630000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 35    coordinates: [  0.859996110000000,  0.585074630000000,  0.859996110000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 36    coordinates: [  0.085074630000000,  0.640003890000000,  0.640003890000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 37    coordinates: [  0.640003890000000,  0.640003890000000,  0.085074630000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 38    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: Zn # 39    coordinates: [  0.847387960000000,  0.152612040000000,  0.152612040000000 ]    mass: 65.380000    reduced_to: 39  - symbol: Zn # 40    coordinates: [  0.152612040000000,  0.847387960000000,  0.152612040000000 ]    mass: 65.380000    reduced_to: 40  - symbol: Zn # 41    coordinates: [  0.152612040000000,  0.152612040000000,  0.847387960000000 ]    mass: 65.380000    reduced_to: 41  - symbol: Zn # 42    coordinates: [  0.347387960000000,  0.347387960000000,  0.347387960000000 ]    mass: 65.380000    reduced_to: 42  - symbol: Zn # 43    coordinates: [  0.347387960000000,  0.652612040000000,  0.652612040000000 ]    mass: 65.380000    reduced_to: 39  - symbol: Zn # 44    coordinates: [  0.652612040000000,  0.347387960000000,  0.652612040000000 ]    mass: 65.380000    reduced_to: 40  - symbol: Zn # 45    coordinates: [  0.652612040000000,  0.652612040000000,  0.347387960000000 ]    mass: 65.380000    reduced_to: 41  - symbol: Zn # 46    coordinates: [  0.847387960000000,  0.847387960000000,  0.847387960000000 ]    mass: 65.380000    reduced_to: 42displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.3151030900000000,  0.0000373100000000, -0.0028654700000000 ]  - [   0.0241789500000000,  0.0119388000000000, -0.0264068100000000 ]  - [   0.0019505800000000,  0.0027448400000000, -0.0003805300000000 ]  - [   0.0107378500000000,  0.0016287600000000,  0.0027539600000000 ]  - [  -0.0196788100000000,  0.0071236500000000, -0.0118386500000000 ]  - [   0.0052091500000000, -0.0017258700000000, -0.0000045500000000 ]  - [   0.0024217200000000,  0.0000002700000000,  0.0000030200000000 ]  - [   0.0019395600000000,  0.0027221200000000,  0.0003616000000000 ]  - [   0.0243707500000000,  0.0117554400000000,  0.0266223900000000 ]  - [  -0.0197798900000000,  0.0071516600000000,  0.0118535700000000 ]  - [   0.0106881200000000,  0.0016178200000000, -0.0027136400000000 ]  - [  -0.0074486600000000, -0.0044033700000000,  0.0000093900000000 ]  - [  -0.0063997500000000,  0.0023479200000000, -0.0004257900000000 ]  - [  -0.0028011300000000, -0.0004743100000000, -0.0005959300000000 ]  - [  -0.0007534700000000, -0.0047677300000000, -0.0044621400000000 ]  - [  -0.0064630700000000,  0.0023629900000000,  0.0004102800000000 ]  - [  -0.0025261900000000, -0.0019891800000000,  0.0003736300000000 ]  - [  -0.0025200700000000, -0.0020679200000000, -0.0003572800000000 ]  - 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