# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a38ec84a-839e-4c9d-a104-37e8698e4d2e/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 BeF2 / I-43m (217) / materials id 561543](https://mdr.nims.go.jp/datasets/1ae6352f-010d-4139-9086-453265678b8c)

## 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:  - [    -4.187029465000000,     4.187029465000000,     4.187029465000000 ] # a  - [     4.187029465000000,    -4.187029465000000,     4.187029465000000 ] # b  - [     4.187029465000000,     4.187029465000000,    -4.187029465000000 ] # c  points:  - symbol: Be # 1    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 9.012182  - symbol: Be # 2    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 9.012182  - symbol: Be # 3    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 9.012182  - symbol: Be # 4    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 9.012182  - symbol: Be # 5    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 9.012182  - symbol: Be # 6    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 9.012182  - symbol: F  # 7    coordinates: [  0.307256950000000,  0.594564110000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 8    coordinates: [  0.405435890000000,  0.405435890000000,  0.712692840000000 ]    mass: 18.998403  - symbol: F  # 9    coordinates: [  0.594564110000000,  0.307256950000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.692743050000000,  0.287307160000000,  0.692743050000000 ]    mass: 18.998403  - symbol: F  # 11    coordinates: [  0.307256950000000,  0.000000000000000,  0.594564110000000 ]    mass: 18.998403  - symbol: F  # 12    coordinates: [  0.405435890000000,  0.712692840000000,  0.405435890000000 ]    mass: 18.998403  - symbol: F  # 13    coordinates: [  0.000000000000000,  0.307256950000000,  0.594564110000000 ]    mass: 18.998403  - symbol: F  # 14    coordinates: [  0.000000000000000,  0.594564110000000,  0.307256950000000 ]    mass: 18.998403  - symbol: F  # 15    coordinates: [  0.712692840000000,  0.405435890000000,  0.405435890000000 ]    mass: 18.998403  - symbol: F  # 16    coordinates: [  0.594564110000000,  0.000000000000000,  0.307256950000000 ]    mass: 18.998403  - symbol: F  # 17    coordinates: [  0.287307160000000,  0.692743050000000,  0.692743050000000 ]    mass: 18.998403  - symbol: F  # 18    coordinates: [  0.692743050000000,  0.692743050000000,  0.287307160000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.119416403485950,     0.119416403485950 ] # a*  - [     0.119416403485950,     0.000000000000000,     0.119416403485950 ] # b*  - [     0.119416403485950,     0.119416403485950,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     8.374058930000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.374058930000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.374058930000000 ] # c  points:  - symbol: Be # 1    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 2    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 2  - symbol: Be # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 3  - symbol: Be # 4    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 4  - symbol: Be # 5    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 5  - symbol: Be # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 6  - symbol: Be # 7    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 8    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 2  - symbol: Be # 9    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 3  - symbol: Be # 10    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 4  - symbol: Be # 11    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 5  - symbol: Be # 12    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 6  - symbol: F  # 13    coordinates: [  0.143653580000000,  0.856346420000000,  0.450910530000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.356346420000000,  0.356346420000000,  0.049089470000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 15    coordinates: [  0.856346420000000,  0.143653580000000,  0.450910530000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.143653580000000,  0.549089470000000,  0.143653580000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 17    coordinates: [  0.143653580000000,  0.450910530000000,  0.856346420000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.356346420000000,  0.049089470000000,  0.356346420000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.950910530000000,  0.643653580000000,  0.356346420000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.950910530000000,  0.356346420000000,  0.643653580000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 21    coordinates: [  0.049089470000000,  0.356346420000000,  0.356346420000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.856346420000000,  0.450910530000000,  0.143653580000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.549089470000000,  0.143653580000000,  0.143653580000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.143653580000000,  0.143653580000000,  0.549089470000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 25    coordinates: [  0.643653580000000,  0.356346420000000,  0.950910530000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 26    coordinates: [  0.856346420000000,  0.856346420000000,  0.549089470000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 27    coordinates: [  0.356346420000000,  0.643653580000000,  0.950910530000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 28    coordinates: [  0.643653580000000,  0.049089470000000,  0.643653580000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 29    coordinates: [  0.643653580000000,  0.950910530000000,  0.356346420000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 30    coordinates: [  0.856346420000000,  0.549089470000000,  0.856346420000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 31    coordinates: [  0.450910530000000,  0.143653580000000,  0.856346420000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 32    coordinates: [  0.450910530000000,  0.856346420000000,  0.143653580000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 33    coordinates: [  0.549089470000000,  0.856346420000000,  0.856346420000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 34    coordinates: [  0.356346420000000,  0.950910530000000,  0.643653580000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 35    coordinates: [  0.049089470000000,  0.643653580000000,  0.643653580000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 36    coordinates: [  0.643653580000000,  0.643653580000000,  0.049089470000000 ]    mass: 18.998403    reduced_to: 24supercell:  lattice:  - [     8.374058930000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.374058930000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.374058930000000 ] # c  points:  - symbol: Be # 1    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 2    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 2  - symbol: Be # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 3  - symbol: Be # 4    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 4  - symbol: Be # 5    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 5  - symbol: Be # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 6  - symbol: Be # 7    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 8    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 2  - symbol: Be # 9    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 3  - symbol: Be # 10    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 4  - symbol: Be # 11    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 5  - symbol: Be # 12    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 6  - symbol: F  # 13    coordinates: [  0.143653580000000,  0.856346420000000,  0.450910530000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.356346420000000,  0.356346420000000,  0.049089470000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 15    coordinates: [  0.856346420000000,  0.143653580000000,  0.450910530000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.143653580000000,  0.549089470000000,  0.143653580000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 17    coordinates: [  0.143653580000000,  0.450910530000000,  0.856346420000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.356346420000000,  0.049089470000000,  0.356346420000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.950910530000000,  0.643653580000000,  0.356346420000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.950910530000000,  0.356346420000000,  0.643653580000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 21    coordinates: [  0.049089470000000,  0.356346420000000,  0.356346420000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.856346420000000,  0.450910530000000,  0.143653580000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.549089470000000,  0.143653580000000,  0.143653580000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.143653580000000,  0.143653580000000,  0.549089470000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 25    coordinates: [  0.643653580000000,  0.356346420000000,  0.950910530000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 26    coordinates: [  0.856346420000000,  0.856346420000000,  0.549089470000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 27    coordinates: [  0.356346420000000,  0.643653580000000,  0.950910530000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 28    coordinates: [  0.643653580000000,  0.049089470000000,  0.643653580000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 29    coordinates: [  0.643653580000000,  0.950910530000000,  0.356346420000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 30    coordinates: [  0.856346420000000,  0.549089470000000,  0.856346420000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 31    coordinates: [  0.450910530000000,  0.143653580000000,  0.856346420000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 32    coordinates: [  0.450910530000000,  0.856346420000000,  0.143653580000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 33    coordinates: [  0.549089470000000,  0.856346420000000,  0.856346420000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 34    coordinates: [  0.356346420000000,  0.950910530000000,  0.643653580000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 35    coordinates: [  0.049089470000000,  0.643653580000000,  0.643653580000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 36    coordinates: [  0.643653580000000,  0.643653580000000,  0.049089470000000 ]    mass: 18.998403    reduced_to: 24displacements:- atom:    1  displacement:    [   0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]  forces:  - [   0.0029529500000000, -0.1783065600000000, -0.0000255600000000 ]  - [  -0.0203006800000000,  0.0148998500000000, -0.0047272800000000 ]  - [  -0.0010898100000000,  0.0082045900000000, -0.0003411600000000 ]  - [   0.0004331100000000,  0.0004212600000000, -0.0010811200000000 ]  - [   0.0000065600000000,  0.0029838100000000,  0.0004563300000000 ]  - [   0.0047123800000000, -0.0063123800000000, -0.0028847400000000 ]  - [  -0.0000049000000000,  0.0016235400000000, -0.0000006300000000 ]  - [  -0.0004305500000000,  0.0004469100000000, -0.0010851600000000 ]  - [  -0.0047824600000000, -0.0063521300000000, -0.0029361800000000 ]  - [   0.0202057100000000,  0.0148640300000000, -0.0047690800000000 ]  - [  -0.0000140200000000, -0.0073905800000000,  0.0019009500000000 ]  - [   0.0010764800000000,  0.0081925400000000, -0.0003255900000000 ]  - [   0.0290671300000000,  0.0590814200000000,  0.0179636100000000 ]  - [   0.0001147900000000, -0.0010720900000000,  0.0004136600000000 ]  - [   0.0065884600000000,  0.0034472800000000,  0.0012644100000000 ]  - [   0.0000048400000000, -0.0019064900000000, -0.0004155400000000 ]  - [   0.0000047000000000, -0.0019278600000000, -0.0004354500000000 ]  - [   0.0091348300000000,  0.0227195200000000, -0.0153460600000000 ]  - [  -0.0025694500000000, -0.0065257800000000, -0.0032365200000000 ]  - [   0.0025441700000000, -0.0065163000000000, -0.0032245900000000 ]  - [   0.0024187600000000, -0.0070506700000000,  0.0047142600000000 ]  - [   0.0001893600000000, -0.0012795500000000,  0.0001864900000000 ]  - [  -0.0007356200000000,  0.0000232600000000,  0.0012492200000000 ]  - [  -0.0318316200000000,  0.0620605100000000,  0.0191707400000000 ]  - [  -0.0003046700000000, -0.0006844700000000,  0.0000253600000000 ]  - [  -0.0065815100000000,  0.0034122100000000,  0.0013001500000000 ]  - [  -0.0001430300000000, -0.0010635600000000,  0.0003729600000000 ]  - [   0.0017326300000000,  0.0023760200000000, -0.0008695400000000 ]  - [  -0.0016931800000000,  0.0023430100000000, -0.0008802700000000 ]  - [  -0.0001914700000000, -0.0012553700000000,  0.0001702000000000 ]  - [  -0.0000836800000000,  0.0026505400000000,  0.0013736600000000 ]  - [   0.0000590400000000,  0.0026141200000000,  0.0013771600000000 ]  - [   0.0007754600000000, -0.0000066900000000,  0.0012632900000000 ]  - [  -0.0092205400000000,  0.0229843500000000, -0.0153959700000000 ]  - [  -0.0023722800000000, -0.0070248900000000,  0.0047136300000000 ]  - [   0.0003281000000000, -0.0006734200000000,  0.0000643700000000 ]- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1853761600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0148972200000000, -0.0127786300000000,  0.0029308000000000 ]  - [   0.0004382500000000,  0.0003367500000000,  0.0043057300000000 ]  - [   0.0004282800000000,  0.0043038800000000, -0.0003337600000000 ]  - [  -0.0041041300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0148629100000000, -0.0028900100000000, -0.0128869900000000 ]  - [   0.0035529900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0004282800000000, -0.0043038800000000,  0.0003337600000000 ]  - [   0.0148629100000000,  0.0028900100000000,  0.0128869900000000 ]  - [   0.0148972200000000,  0.0127786300000000, -0.0029308000000000 ]  - [   0.0152508600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0004382500000000, -0.0003367500000000, -0.0043057300000000 ]  - [   0.0379013600000000,  0.0322284700000000,  0.0122429500000000 ]  - [   0.0017526400000000, -0.0017560200000000,  0.0001481600000000 ]  - [  -0.0077031800000000, -0.0013985000000000, -0.0005439000000000 ]  - [   0.0017594700000000, -0.0001518100000000, -0.0017483000000000 ]  - [   0.0017594700000000,  0.0001518100000000,  0.0017483000000000 ]  - [   0.0387483300000000,  0.0127838600000000, -0.0339751500000000 ]  - [  -0.0024067600000000, -0.0030456100000000, -0.0024879200000000 ]  - [  -0.0024067600000000,  0.0030456100000000,  0.0024879200000000 ]  - [  -0.0008369300000000,  0.0034580100000000, -0.0037540200000000 ]  - [  -0.0018031200000000, -0.0001063900000000, -0.0015801100000000 ]  - [  -0.0023891700000000, -0.0024765900000000,  0.0030425800000000 ]  - [   0.0379013600000000, -0.0322284700000000, -0.0122429500000000 ]  - [  -0.0017931000000000, -0.0015877400000000,  0.0001034400000000 ]  - [  -0.0077031800000000,  0.0013985000000000,  0.0005439000000000 ]  - [   0.0017526400000000,  0.0017560200000000, -0.0001481600000000 ]  - [  -0.0076965800000000, -0.0005326800000000,  0.0013870700000000 ]  - [  -0.0076965800000000,  0.0005326800000000, -0.0013870700000000 ]  - [  -0.0018031200000000,  0.0001063900000000,  0.0015801100000000 ]  - [  -0.0008213900000000, -0.0037443700000000, -0.0034693400000000 ]  - [  -0.0008213900000000,  0.0037443700000000,  0.0034693400000000 ]  - [  -0.0023891700000000,  0.0024765900000000, -0.0030425800000000 ]  - [   0.0387483300000000, -0.0127838600000000,  0.0339751500000000 ]  - [  -0.0008369300000000, -0.0034580100000000,  0.0037540200000000 ]  - [  -0.0017931000000000,  0.0015877400000000, -0.0001034400000000 ]- atom:   13  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0387716200000000,  0.0313636800000000,  0.0094742600000000 ]  - [   0.0034030200000000, -0.0013790700000000,  0.0008666700000000 ]  - 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