# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/10d48184-ca70-45ae-b6be-05cb5ef58d0c/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 Li3BN2 / I4_1/amd (141) / materials id 5914](https://mdr.nims.go.jp/datasets/ad49024c-7da4-4a06-81a7-d1315d9d8874)

## 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: "I4_1/amd"  number: 141  Hall_symbol: "I 4bw 2bw -1bw"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:  - [    -3.281264820000000,     3.281264820000000,     5.086086480000000 ] # a  - [     3.281264820000000,    -3.281264820000000,     5.086086480000000 ] # b  - [     3.281264820000000,     3.281264820000000,    -5.086086480000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.374341360000000,  0.374341360000000,  0.000000000000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.124341360000000,  0.624341360000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.375658640000000,  0.875658640000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.625658640000000,  0.625658640000000,  0.000000000000000 ]    mass: 6.941000  - symbol: Li # 5    coordinates: [  0.224926200000000,  0.224926200000000,  0.449852400000000 ]    mass: 6.941000  - symbol: Li # 6    coordinates: [  0.525073800000000,  0.474926200000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Li # 7    coordinates: [  0.974926200000000,  0.025073800000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Li # 8    coordinates: [  0.775073800000000,  0.775073800000000,  0.550147600000000 ]    mass: 6.941000  - symbol: Li # 9    coordinates: [  0.525073800000000,  0.025073800000000,  0.050147600000000 ]    mass: 6.941000  - symbol: Li # 10    coordinates: [  0.224926200000000,  0.775073800000000,  0.000000000000000 ]    mass: 6.941000  - symbol: Li # 11    coordinates: [  0.775073800000000,  0.224926200000000,  0.000000000000000 ]    mass: 6.941000  - symbol: Li # 12    coordinates: [  0.974926200000000,  0.474926200000000,  0.949852400000000 ]    mass: 6.941000  - symbol: B  # 13    coordinates: [  0.145958950000000,  0.145958950000000,  0.000000000000000 ]    mass: 10.811000  - symbol: B  # 14    coordinates: [  0.895958950000000,  0.395958950000000,  0.500000000000000 ]    mass: 10.811000  - symbol: B  # 15    coordinates: [  0.604041050000000,  0.104041050000000,  0.500000000000000 ]    mass: 10.811000  - symbol: B  # 16    coordinates: [  0.854041050000000,  0.854041050000000,  0.000000000000000 ]    mass: 10.811000  - symbol: N  # 17    coordinates: [  0.151141570000000,  0.946243640000000,  0.795102070000000 ]    mass: 14.006700  - symbol: N  # 18    coordinates: [  0.106039500000000,  0.401141570000000,  0.704897930000000 ]    mass: 14.006700  - symbol: N  # 19    coordinates: [  0.696243640000000,  0.401141570000000,  0.295102070000000 ]    mass: 14.006700  - symbol: N  # 20    coordinates: [  0.598858430000000,  0.303756360000000,  0.704897930000000 ]    mass: 14.006700  - symbol: N  # 21    coordinates: [  0.598858430000000,  0.893960500000000,  0.295102070000000 ]    mass: 14.006700  - symbol: N  # 22    coordinates: [  0.643960500000000,  0.848858430000000,  0.795102070000000 ]    mass: 14.006700  - symbol: N  # 23    coordinates: [  0.053756360000000,  0.848858430000000,  0.204897930000000 ]    mass: 14.006700  - symbol: N  # 24    coordinates: [  0.151141570000000,  0.356039500000000,  0.204897930000000 ]    mass: 14.006700  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.152380264144605,     0.098307412185410 ] # a*  - [     0.152380264144605,     0.000000000000000,     0.098307412185410 ] # b*  - [     0.152380264144605,     0.152380264144605,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     6.562529640000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.562529640000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.172172959999999 ] # c  points:  - symbol: Li # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.874341360000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.624341360000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.375658640000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.625658640000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.724926200000000,  0.724926200000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.724926200000000,  0.775073800000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.275073800000000,  0.224926200000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.275073800000000,  0.275073800000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 9    coordinates: [  0.275073800000000,  0.775073800000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.275073800000000,  0.724926200000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 11    coordinates: [  0.724926200000000,  0.275073800000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 12    coordinates: [  0.724926200000000,  0.224926200000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 12  - symbol: Li # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.374341360000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.124341360000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.875658640000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.125658640000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 17    coordinates: [  0.224926200000000,  0.224926200000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 18    coordinates: [  0.224926200000000,  0.275073800000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 19    coordinates: [  0.775073800000000,  0.724926200000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 20    coordinates: [  0.775073800000000,  0.775073800000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 21    coordinates: [  0.775073800000000,  0.275073800000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 22    coordinates: [  0.775073800000000,  0.224926200000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 23    coordinates: [  0.224926200000000,  0.775073800000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 24    coordinates: [  0.224926200000000,  0.724926200000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 12  - symbol: B  # 25    coordinates: [  0.500000000000000,  0.500000000000000,  0.645958950000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 26    coordinates: [  0.000000000000000,  0.500000000000000,  0.395958950000000 ]    mass: 10.811000    reduced_to: 26  - symbol: B  # 27    coordinates: [  0.500000000000000,  0.000000000000000,  0.604041050000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.854041050000000 ]    mass: 10.811000    reduced_to: 28  - symbol: B  # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.145958950000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 30    coordinates: [  0.500000000000000,  0.000000000000000,  0.895958950000000 ]    mass: 10.811000    reduced_to: 26  - symbol: B  # 31    coordinates: [  0.000000000000000,  0.500000000000000,  0.104041050000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.354041050000000 ]    mass: 10.811000    reduced_to: 28  - symbol: N  # 33    coordinates: [  0.295102070000000,  0.500000000000000,  0.651141570000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 34    coordinates: [  0.000000000000000,  0.704897930000000,  0.401141570000000 ]    mass: 14.006700    reduced_to: 34  - symbol: N  # 35    coordinates: [  0.000000000000000,  0.295102070000000,  0.401141570000000 ]    mass: 14.006700    reduced_to: 35  - symbol: N  # 36    coordinates: [  0.704897930000000,  0.000000000000000,  0.598858430000000 ]    mass: 14.006700    reduced_to: 36  - symbol: N  # 37    coordinates: [  0.295102070000000,  0.000000000000000,  0.598858430000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 38    coordinates: [  0.000000000000000,  0.795102070000000,  0.848858430000000 ]    mass: 14.006700    reduced_to: 38  - symbol: N  # 39    coordinates: [  0.000000000000000,  0.204897930000000,  0.848858430000000 ]    mass: 14.006700    reduced_to: 39  - symbol: N  # 40    coordinates: [  0.704897930000000,  0.500000000000000,  0.651141570000000 ]    mass: 14.006700    reduced_to: 40  - symbol: N  # 41    coordinates: [  0.795102070000000,  0.000000000000000,  0.151141570000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 42    coordinates: [  0.500000000000000,  0.204897930000000,  0.901141570000000 ]    mass: 14.006700    reduced_to: 34  - symbol: N  # 43    coordinates: [  0.500000000000000,  0.795102070000000,  0.901141570000000 ]    mass: 14.006700    reduced_to: 35  - symbol: N  # 44    coordinates: [  0.204897930000000,  0.500000000000000,  0.098858430000000 ]    mass: 14.006700    reduced_to: 36  - symbol: N  # 45    coordinates: [  0.795102070000000,  0.500000000000000,  0.098858430000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 46    coordinates: [  0.500000000000000,  0.295102070000000,  0.348858430000000 ]    mass: 14.006700    reduced_to: 38  - symbol: N  # 47    coordinates: [  0.500000000000000,  0.704897930000000,  0.348858430000000 ]    mass: 14.006700    reduced_to: 39  - symbol: N  # 48    coordinates: [  0.204897930000000,  0.000000000000000,  0.151141570000000 ]    mass: 14.006700    reduced_to: 40supercell:  lattice:  - [     6.562529640000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.562529640000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.172172959999999 ] # c  points:  - symbol: Li # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.874341360000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.624341360000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.375658640000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.625658640000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.724926200000000,  0.724926200000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.724926200000000,  0.775073800000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.275073800000000,  0.224926200000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.275073800000000,  0.275073800000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 9    coordinates: [  0.275073800000000,  0.775073800000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.275073800000000,  0.724926200000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 11    coordinates: [  0.724926200000000,  0.275073800000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 12    coordinates: [  0.724926200000000,  0.224926200000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 12  - symbol: Li # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.374341360000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.124341360000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.875658640000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.125658640000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 17    coordinates: [  0.224926200000000,  0.224926200000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 18    coordinates: [  0.224926200000000,  0.275073800000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 19    coordinates: [  0.775073800000000,  0.724926200000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 20    coordinates: [  0.775073800000000,  0.775073800000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 21    coordinates: [  0.775073800000000,  0.275073800000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 22    coordinates: [  0.775073800000000,  0.224926200000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 23    coordinates: [  0.224926200000000,  0.775073800000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 24    coordinates: [  0.224926200000000,  0.724926200000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 12  - symbol: B  # 25    coordinates: [  0.500000000000000,  0.500000000000000,  0.645958950000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 26    coordinates: [  0.000000000000000,  0.500000000000000,  0.395958950000000 ]    mass: 10.811000    reduced_to: 26  - symbol: B  # 27    coordinates: [  0.500000000000000,  0.000000000000000,  0.604041050000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.854041050000000 ]    mass: 10.811000    reduced_to: 28  - symbol: B  # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.145958950000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 30    coordinates: [  0.500000000000000,  0.000000000000000,  0.895958950000000 ]    mass: 10.811000    reduced_to: 26  - symbol: B  # 31    coordinates: [  0.000000000000000,  0.500000000000000,  0.104041050000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.354041050000000 ]    mass: 10.811000    reduced_to: 28  - symbol: N  # 33    coordinates: [  0.295102070000000,  0.500000000000000,  0.651141570000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 34    coordinates: [  0.000000000000000,  0.704897930000000,  0.401141570000000 ]    mass: 14.006700    reduced_to: 34  - symbol: N  # 35    coordinates: [  0.000000000000000,  0.295102070000000,  0.401141570000000 ]    mass: 14.006700    reduced_to: 35  - symbol: N  # 36    coordinates: [  0.704897930000000,  0.000000000000000,  0.598858430000000 ]    mass: 14.006700    reduced_to: 36  - symbol: N  # 37    coordinates: [  0.295102070000000,  0.000000000000000,  0.598858430000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 38    coordinates: [  0.000000000000000,  0.795102070000000,  0.848858430000000 ]    mass: 14.006700    reduced_to: 38  - symbol: N  # 39    coordinates: [  0.000000000000000,  0.204897930000000,  0.848858430000000 ]    mass: 14.006700    reduced_to: 39  - symbol: N  # 40    coordinates: [  0.704897930000000,  0.500000000000000,  0.651141570000000 ]    mass: 14.006700    reduced_to: 40  - symbol: N  # 41    coordinates: [  0.795102070000000,  0.000000000000000,  0.151141570000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 42    coordinates: [  0.500000000000000,  0.204897930000000,  0.901141570000000 ]    mass: 14.006700    reduced_to: 34  - symbol: N  # 43    coordinates: [  0.500000000000000,  0.795102070000000,  0.901141570000000 ]    mass: 14.006700    reduced_to: 35  - symbol: N  # 44    coordinates: [  0.204897930000000,  0.500000000000000,  0.098858430000000 ]    mass: 14.006700    reduced_to: 36  - symbol: N  # 45    coordinates: [  0.795102070000000,  0.500000000000000,  0.098858430000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 46    coordinates: [  0.500000000000000,  0.295102070000000,  0.348858430000000 ]    mass: 14.006700    reduced_to: 38  - symbol: N  # 47    coordinates: [  0.500000000000000,  0.704897930000000,  0.348858430000000 ]    mass: 14.006700    reduced_to: 39  - symbol: N  # 48    coordinates: [  0.204897930000000,  0.000000000000000,  0.151141570000000 ]    mass: 14.006700    reduced_to: 40displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0134760100000000,  0.0000000000000000,  0.0000132600000000 ]  - [   0.0010865800000000,  0.0000000000000000, -0.0000580800000000 ]  - [  -0.0000736200000000,  0.0000000000000000,  0.0000521600000000 ]  - [   0.0001232000000000,  0.0000000000000000,  0.0000487800000000 ]  - [   0.0001131400000000,  0.0004079800000000, -0.0002578200000000 ]  - [   0.0016369700000000,  0.0045320600000000, -0.0026305000000000 ]  - [   0.0015447400000000,  0.0046086700000000,  0.0026009500000000 ]  - [  -0.0000036100000000,  0.0002936000000000,  0.0002572600000000 ]  - [   0.0015447400000000, -0.0046086700000000,  0.0026009500000000 ]  - [  -0.0000036100000000, -0.0002936000000000,  0.0002572600000000 ]  - [   0.0001131400000000, -0.0004079800000000, -0.0002578200000000 ]  - [   0.0016369700000000, -0.0045320600000000, -0.0026305000000000 ]  - [   0.0000656300000000,  0.0000000000000000, -0.0000515500000000 ]  - [  -0.0000139700000000,  0.0000000000000000, -0.0000583900000000 ]  - [   0.0061802300000000,  0.0000000000000000,  0.0000535500000000 ]  - [  -0.0023891400000000,  0.0000000000000000,  0.0000140100000000 ]  - [   0.0015936900000000,  0.0033465100000000, -0.0017093300000000 ]  - [  -0.0000213800000000,  0.0002056300000000, -0.0002148100000000 ]  - [  -0.0001381500000000,  0.0003250200000000,  0.0002163000000000 ]  - [   0.0014660500000000,  0.0032703900000000,  0.0017362800000000 ]  - [  -0.0001381500000000, -0.0003250200000000,  0.0002163000000000 ]  - [   0.0014660500000000, -0.0032703900000000,  0.0017362800000000 ]  - [   0.0015936900000000, -0.0033465100000000, -0.0017093300000000 ]  - [  -0.0000213800000000, -0.0002056300000000, -0.0002148100000000 ]  - 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