# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d582f4d3-5d7e-4e84-9982-bf4faf8f3b28/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 BeCl2 / Ibam (72) / materials id 23267](https://mdr.nims.go.jp/datasets/65c3eb91-bcf0-4640-889d-c5cb0794dd6f)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "Ibam"  number: 72  Hall_symbol: "-I 2 2c"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   3 ]primitive_cell:  lattice:  - [    -2.806035990000000,     5.187691555000000,     2.597337260000000 ] # a  - [     2.806035990000000,    -5.187691555000000,     2.597337260000000 ] # b  - [     2.806035990000000,     5.187691555000000,    -2.597337260000000 ] # c  points:  - symbol: Be # 1    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 9.012182  - symbol: Be # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 9.012182  - symbol: Cl # 3    coordinates: [  0.605760800000000,  0.695302220000000,  0.301063020000000 ]    mass: 35.453000  - symbol: Cl # 4    coordinates: [  0.394239200000000,  0.304697780000000,  0.698936980000000 ]    mass: 35.453000  - symbol: Cl # 5    coordinates: [  0.105760800000000,  0.804697780000000,  0.910458580000000 ]    mass: 35.453000  - symbol: Cl # 6    coordinates: [  0.894239200000000,  0.195302220000000,  0.089541420000000 ]    mass: 35.453000  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.096381983142018,     0.192504842440061 ] # a*  - [     0.178187308281816,     0.000000000000000,     0.192504842440061 ] # b*  - [     0.178187308281816,     0.096381983142018,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     5.612071980000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.375383110000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.194674520000000 ] # c  points:  - symbol: Be # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 2  - symbol: Be # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 2  - symbol: Cl # 5    coordinates: [  0.695302220000000,  0.605760800000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 6    coordinates: [  0.804697780000000,  0.894239200000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 7    coordinates: [  0.304697780000000,  0.605760800000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 8    coordinates: [  0.195302220000000,  0.894239200000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 8  - symbol: Cl # 9    coordinates: [  0.195302220000000,  0.105760800000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 10    coordinates: [  0.304697780000000,  0.394239200000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 11    coordinates: [  0.804697780000000,  0.105760800000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 12    coordinates: [  0.695302220000000,  0.394239200000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 8supercell:  lattice:  - [    11.224143959999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    20.750766219999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.584023560000002 ] # c  points:  - symbol: Be # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.583333333333333 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.583333333333333 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.583333333333333 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.583333333333333 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.916666666666667 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.916666666666667 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.916666666666667 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.916666666666667 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.083333333333333 ]    mass: 9.012182    reduced_to: 13  - symbol: Be # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.083333333333333 ]    mass: 9.012182    reduced_to: 13  - symbol: Be # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.083333333333333 ]    mass: 9.012182    reduced_to: 13  - symbol: Be # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.083333333333333 ]    mass: 9.012182    reduced_to: 13  - symbol: Be # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.416666666666667 ]    mass: 9.012182    reduced_to: 13  - symbol: Be # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.416666666666667 ]    mass: 9.012182    reduced_to: 13  - symbol: Be # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.416666666666667 ]    mass: 9.012182    reduced_to: 13  - symbol: Be # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.416666666666667 ]    mass: 9.012182    reduced_to: 13  - symbol: Be # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 13  - symbol: Be # 22    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 13  - symbol: Be # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 13  - symbol: Be # 24    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 13  - symbol: Be # 25    coordinates: [  0.250000000000000,  0.250000000000000,  0.083333333333333 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 26    coordinates: [  0.750000000000000,  0.250000000000000,  0.083333333333333 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 27    coordinates: [  0.250000000000000,  0.750000000000000,  0.083333333333333 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 28    coordinates: [  0.750000000000000,  0.750000000000000,  0.083333333333333 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 29    coordinates: [  0.250000000000000,  0.250000000000000,  0.416666666666667 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 30    coordinates: [  0.750000000000000,  0.250000000000000,  0.416666666666667 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 31    coordinates: [  0.250000000000000,  0.750000000000000,  0.416666666666667 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 32    coordinates: [  0.750000000000000,  0.750000000000000,  0.416666666666667 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 33    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 34    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 35    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 36    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 37    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 13  - symbol: Be # 38    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 13  - symbol: Be # 39    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 13  - symbol: Be # 40    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 13  - symbol: Be # 41    coordinates: [  0.250000000000000,  0.250000000000000,  0.583333333333333 ]    mass: 9.012182    reduced_to: 13  - symbol: Be # 42    coordinates: [  0.750000000000000,  0.250000000000000,  0.583333333333333 ]    mass: 9.012182    reduced_to: 13  - symbol: Be # 43    coordinates: [  0.250000000000000,  0.750000000000000,  0.583333333333333 ]    mass: 9.012182    reduced_to: 13  - symbol: Be # 44    coordinates: [  0.750000000000000,  0.750000000000000,  0.583333333333333 ]    mass: 9.012182    reduced_to: 13  - symbol: Be # 45    coordinates: [  0.250000000000000,  0.250000000000000,  0.916666666666667 ]    mass: 9.012182    reduced_to: 13  - symbol: Be # 46    coordinates: [  0.750000000000000,  0.250000000000000,  0.916666666666667 ]    mass: 9.012182    reduced_to: 13  - symbol: Be # 47    coordinates: [  0.250000000000000,  0.750000000000000,  0.916666666666667 ]    mass: 9.012182    reduced_to: 13  - symbol: Be # 48    coordinates: [  0.750000000000000,  0.750000000000000,  0.916666666666667 ]    mass: 9.012182    reduced_to: 13  - symbol: Cl # 49    coordinates: [  0.347651110000000,  0.302880400000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 50    coordinates: [  0.847651110000000,  0.302880400000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 51    coordinates: [  0.347651110000000,  0.802880400000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 52    coordinates: [  0.847651110000000,  0.802880400000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 53    coordinates: [  0.347651110000000,  0.302880400000000,  0.333333333333333 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 54    coordinates: [  0.847651110000000,  0.302880400000000,  0.333333333333333 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 55    coordinates: [  0.347651110000000,  0.802880400000000,  0.333333333333333 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 56    coordinates: [  0.847651110000000,  0.802880400000000,  0.333333333333333 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 57    coordinates: [  0.347651110000000,  0.302880400000000,  0.666666666666667 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 58    coordinates: [  0.847651110000000,  0.302880400000000,  0.666666666666667 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 59    coordinates: [  0.347651110000000,  0.802880400000000,  0.666666666666667 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 60    coordinates: [  0.847651110000000,  0.802880400000000,  0.666666666666667 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 61    coordinates: [  0.402348890000000,  0.447119600000000,  0.166666666666667 ]    mass: 35.453000    reduced_to: 61  - symbol: Cl # 62    coordinates: [  0.902348890000000,  0.447119600000000,  0.166666666666667 ]    mass: 35.453000    reduced_to: 61  - symbol: Cl # 63    coordinates: [  0.402348890000000,  0.947119600000000,  0.166666666666667 ]    mass: 35.453000    reduced_to: 61  - symbol: Cl # 64    coordinates: [  0.902348890000000,  0.947119600000000,  0.166666666666667 ]    mass: 35.453000    reduced_to: 61  - symbol: Cl # 65    coordinates: [  0.402348890000000,  0.447119600000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 61  - symbol: Cl # 66    coordinates: [  0.902348890000000,  0.447119600000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 61  - symbol: Cl # 67    coordinates: [  0.402348890000000,  0.947119600000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 61  - symbol: Cl # 68    coordinates: [  0.902348890000000,  0.947119600000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 61  - symbol: Cl # 69    coordinates: [  0.402348890000000,  0.447119600000000,  0.833333333333333 ]    mass: 35.453000    reduced_to: 61  - symbol: Cl # 70    coordinates: [  0.902348890000000,  0.447119600000000,  0.833333333333333 ]    mass: 35.453000    reduced_to: 61  - symbol: Cl # 71    coordinates: [  0.402348890000000,  0.947119600000000,  0.833333333333333 ]    mass: 35.453000    reduced_to: 61  - symbol: Cl # 72    coordinates: [  0.902348890000000,  0.947119600000000,  0.833333333333333 ]    mass: 35.453000    reduced_to: 61  - symbol: Cl # 73    coordinates: [  0.152348890000000,  0.302880400000000,  0.166666666666667 ]    mass: 35.453000    reduced_to: 73  - 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symbol: Cl # 130    coordinates: [  0.902348890000000,  0.052880400000000,  0.666666666666667 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 131    coordinates: [  0.402348890000000,  0.552880400000000,  0.666666666666667 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 132    coordinates: [  0.902348890000000,  0.552880400000000,  0.666666666666667 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 133    coordinates: [  0.347651110000000,  0.197119600000000,  0.166666666666667 ]    mass: 35.453000    reduced_to: 85  - symbol: Cl # 134    coordinates: [  0.847651110000000,  0.197119600000000,  0.166666666666667 ]    mass: 35.453000    reduced_to: 85  - symbol: Cl # 135    coordinates: [  0.347651110000000,  0.697119600000000,  0.166666666666667 ]    mass: 35.453000    reduced_to: 85  - symbol: Cl # 136    coordinates: [  0.847651110000000,  0.697119600000000,  0.166666666666667 ]    mass: 35.453000    reduced_to: 85  - symbol: Cl # 137    coordinates: [  0.347651110000000,  0.197119600000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 85  - symbol: Cl # 138    coordinates: [  0.847651110000000,  0.197119600000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 85  - symbol: Cl # 139    coordinates: [  0.347651110000000,  0.697119600000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 85  - symbol: Cl # 140    coordinates: [  0.847651110000000,  0.697119600000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 85  - symbol: Cl # 141    coordinates: [  0.347651110000000,  0.197119600000000,  0.833333333333333 ]    mass: 35.453000    reduced_to: 85  - symbol: Cl # 142    coordinates: [  0.847651110000000,  0.197119600000000,  0.833333333333333 ]    mass: 35.453000    reduced_to: 85  - symbol: Cl # 143    coordinates: [  0.347651110000000,  0.697119600000000,  0.833333333333333 ]    mass: 35.453000    reduced_to: 85  - symbol: Cl # 144    coordinates: [  0.847651110000000,  0.697119600000000,  0.833333333333333 ]    mass: 35.453000    reduced_to: 85born_effective_charge:- # 1 (Be)  - [  1.179946310000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  1.175362400000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  2.225988280000000 ]- # 2 (Be)  - [  1.179946310000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  1.175362400000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  2.225988280000000 ]- # 3 (Cl)  - [ -0.589973160000000, -0.329776730000000, -0.000000000000000 ]  - [ -0.337664670000000, -0.587681200000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -1.112994140000000 ]- # 4 (Cl)  - [ -0.589973160000000, -0.329776730000000, -0.000000000000000 ]  - [ -0.337664670000000, -0.587681200000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -1.112994140000000 ]- # 5 (Cl)  - [ -0.589973160000000,  0.329776730000000,  0.000000000000000 ]  - [  0.337664670000000, -0.587681200000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.112994140000000 ]- # 6 (Cl)  - [ -0.589973160000000,  0.329776730000000,  0.000000000000000 ]  - [  0.337664670000000, -0.587681200000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.112994140000000 ]dielectric_constant:  - [  2.286185020000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.298438760000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.640216830000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0820219600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0017601200000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000336900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000720300000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0002154000000000,  0.0000320300000000,  0.0000012500000000 ]  - [   0.0003091700000000,  0.0003718500000000, -0.0000004400000000 ]  - [  -0.0000514100000000, -0.0000328400000000,  0.0000001700000000 ]  - [   0.0000285800000000, -0.0000279800000000, -0.0000000600000000 ]  - 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