# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2d150ff2-00ff-48be-ae5c-90b7aa7ee157/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 BeI2 / I4_1/acd (142) / materials id 30140](https://mdr.nims.go.jp/datasets/244e59fd-ab0e-47c1-bb01-d9ecbe43c92b)

## 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/acd"  number: 142  Hall_symbol: "I 4bw 2aw -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:  - [    -6.203720135000000,     6.203720135000000,    10.523635785000000 ] # a  - [     6.203720135000000,    -6.203720135000000,    10.523635785000000 ] # b  - [     6.203720135000000,     6.203720135000000,   -10.523635785000000 ] # c  points:  - symbol: Be # 1    coordinates: [  0.437730540000000,  0.724812990000000,  0.535374390000000 ]    mass: 9.012182  - symbol: Be # 2    coordinates: [  0.474812990000000,  0.439438600000000,  0.787082450000000 ]    mass: 9.012182  - symbol: Be # 3    coordinates: [  0.652356150000000,  0.687730540000000,  0.212917550000000 ]    mass: 9.012182  - symbol: Be # 4    coordinates: [  0.812269460000000,  0.847643850000000,  0.787082450000000 ]    mass: 9.012182  - symbol: Be # 5    coordinates: [  0.060561400000000,  0.025187010000000,  0.212917550000000 ]    mass: 9.012182  - symbol: Be # 6    coordinates: [  0.597643850000000,  0.310561400000000,  0.535374390000000 ]    mass: 9.012182  - symbol: Be # 7    coordinates: [  0.775187010000000,  0.062269460000000,  0.464625610000000 ]    mass: 9.012182  - symbol: Be # 8    coordinates: [  0.189438600000000,  0.902356150000000,  0.464625610000000 ]    mass: 9.012182  - symbol: Be # 9    coordinates: [  0.312269460000000,  0.525187010000000,  0.964625610000000 ]    mass: 9.012182  - symbol: Be # 10    coordinates: [  0.275187010000000,  0.810561400000000,  0.712917550000000 ]    mass: 9.012182  - symbol: Be # 11    coordinates: [  0.097643850000000,  0.562269460000000,  0.287082450000000 ]    mass: 9.012182  - symbol: Be # 12    coordinates: [  0.937730540000000,  0.402356150000000,  0.712917550000000 ]    mass: 9.012182  - symbol: Be # 13    coordinates: [  0.689438600000000,  0.224812990000000,  0.287082450000000 ]    mass: 9.012182  - symbol: Be # 14    coordinates: [  0.152356150000000,  0.939438600000000,  0.964625610000000 ]    mass: 9.012182  - symbol: Be # 15    coordinates: [  0.974812990000000,  0.187730540000000,  0.035374390000000 ]    mass: 9.012182  - symbol: Be # 16    coordinates: [  0.560561400000000,  0.347643850000000,  0.035374390000000 ]    mass: 9.012182  - symbol: I  # 17    coordinates: [  0.473618450000000,  0.784280330000000,  0.759133960000000 ]    mass: 126.904470  - symbol: I  # 18    coordinates: [  0.534280330000000,  0.275146370000000,  0.810661880000000 ]    mass: 126.904470  - symbol: I  # 19    coordinates: [  0.464484490000000,  0.723618450000000,  0.189338120000000 ]    mass: 126.904470  - symbol: I  # 20    coordinates: [  0.776381550000000,  0.035515510000000,  0.810661880000000 ]    mass: 126.904470  - symbol: I  # 21    coordinates: [  0.224853630000000,  0.965719670000000,  0.189338120000000 ]    mass: 126.904470  - symbol: I  # 22    coordinates: [  0.785515510000000,  0.474853630000000,  0.759133960000000 ]    mass: 126.904470  - symbol: I  # 23    coordinates: [  0.715719670000000,  0.026381550000000,  0.240866040000000 ]    mass: 126.904470  - symbol: I  # 24    coordinates: [  0.025146370000000,  0.714484490000000,  0.240866040000000 ]    mass: 126.904470  - symbol: I  # 25    coordinates: [  0.276381550000000,  0.465719670000000,  0.740866040000000 ]    mass: 126.904470  - symbol: I  # 26    coordinates: [  0.215719670000000,  0.974853630000000,  0.689338120000000 ]    mass: 126.904470  - symbol: I  # 27    coordinates: [  0.285515510000000,  0.526381550000000,  0.310661880000000 ]    mass: 126.904470  - symbol: I  # 28    coordinates: [  0.973618450000000,  0.214484490000000,  0.689338120000000 ]    mass: 126.904470  - symbol: I  # 29    coordinates: [  0.525146370000000,  0.284280330000000,  0.310661880000000 ]    mass: 126.904470  - symbol: I  # 30    coordinates: [  0.964484490000000,  0.775146370000000,  0.740866040000000 ]    mass: 126.904470  - symbol: I  # 31    coordinates: [  0.034280330000000,  0.223618450000000,  0.259133960000000 ]    mass: 126.904470  - symbol: I  # 32    coordinates: [  0.724853630000000,  0.535515510000000,  0.259133960000000 ]    mass: 126.904470  - symbol: I  # 33    coordinates: [  0.383987060000000,  0.883987060000000,  0.500000000000000 ]    mass: 126.904470  - symbol: I  # 34    coordinates: [  0.633987060000000,  0.633987060000000,  0.000000000000000 ]    mass: 126.904470  - symbol: I  # 35    coordinates: [  0.866012940000000,  0.866012940000000,  0.000000000000000 ]    mass: 126.904470  - symbol: I  # 36    coordinates: [  0.616012940000000,  0.116012940000000,  0.500000000000000 ]    mass: 126.904470  - symbol: I  # 37    coordinates: [  0.366012940000000,  0.366012940000000,  0.000000000000000 ]    mass: 126.904470  - symbol: I  # 38    coordinates: [  0.116012940000000,  0.616012940000000,  0.500000000000000 ]    mass: 126.904470  - symbol: I  # 39    coordinates: [  0.883987060000000,  0.383987060000000,  0.500000000000000 ]    mass: 126.904470  - symbol: I  # 40    coordinates: [  0.133987060000000,  0.133987060000000,  0.000000000000000 ]    mass: 126.904470  - symbol: I  # 41    coordinates: [  0.625000000000000,  0.680030900000000,  0.555030900000000 ]    mass: 126.904470  - symbol: I  # 42    coordinates: [  0.430030900000000,  0.375000000000000,  0.555030900000000 ]    mass: 126.904470  - symbol: I  # 43    coordinates: [  0.819969100000000,  0.875000000000000,  0.444969100000000 ]    mass: 126.904470  - symbol: I  # 44    coordinates: [  0.125000000000000,  0.069969100000000,  0.444969100000000 ]    mass: 126.904470  - symbol: I  # 45    coordinates: [  0.125000000000000,  0.569969100000000,  0.944969100000000 ]    mass: 126.904470  - symbol: I  # 46    coordinates: [  0.319969100000000,  0.875000000000000,  0.944969100000000 ]    mass: 126.904470  - symbol: I  # 47    coordinates: [  0.930030900000000,  0.375000000000000,  0.055030900000000 ]    mass: 126.904470  - symbol: I  # 48    coordinates: [  0.625000000000000,  0.180030900000000,  0.055030900000000 ]    mass: 126.904470  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.080596801454520,     0.047512096599987 ] # a*  - [     0.080596801454520,     0.000000000000000,     0.047512096599987 ] # b*  - [     0.080596801454520,     0.080596801454520,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    12.407440270000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.407440270000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    21.047271569999999 ] # c  points:  - symbol: Be # 1    coordinates: [  0.411228420000000,  0.124145970000000,  0.313584570000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 2    coordinates: [  0.875854030000000,  0.911228420000000,  0.563584570000000 ]    mass: 9.012182    reduced_to: 2  - symbol: Be # 3    coordinates: [  0.124145970000000,  0.088771580000000,  0.563584570000000 ]    mass: 9.012182    reduced_to: 3  - symbol: Be # 4    coordinates: [  0.411228420000000,  0.375854030000000,  0.436415430000000 ]    mass: 9.012182    reduced_to: 4  - symbol: Be # 5    coordinates: [  0.588771580000000,  0.624145970000000,  0.436415430000000 ]    mass: 9.012182    reduced_to: 5  - symbol: Be # 6    coordinates: [  0.124145970000000,  0.411228420000000,  0.186415430000000 ]    mass: 9.012182    reduced_to: 6  - symbol: Be # 7    coordinates: [  0.875854030000000,  0.588771580000000,  0.186415430000000 ]    mass: 9.012182    reduced_to: 7  - symbol: Be # 8    coordinates: [  0.588771580000000,  0.875854030000000,  0.313584570000000 ]    mass: 9.012182    reduced_to: 8  - symbol: Be # 9    coordinates: [  0.088771580000000,  0.875854030000000,  0.436415430000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 10    coordinates: [  0.624145970000000,  0.088771580000000,  0.186415430000000 ]    mass: 9.012182    reduced_to: 10  - symbol: Be # 11    coordinates: [  0.375854030000000,  0.911228420000000,  0.186415430000000 ]    mass: 9.012182    reduced_to: 11  - symbol: Be # 12    coordinates: [  0.088771580000000,  0.624145970000000,  0.313584570000000 ]    mass: 9.012182    reduced_to: 12  - symbol: Be # 13    coordinates: [  0.911228420000000,  0.375854030000000,  0.313584570000000 ]    mass: 9.012182    reduced_to: 13  - symbol: Be # 14    coordinates: [  0.375854030000000,  0.588771580000000,  0.563584570000000 ]    mass: 9.012182    reduced_to: 14  - symbol: Be # 15    coordinates: [  0.624145970000000,  0.411228420000000,  0.563584570000000 ]    mass: 9.012182    reduced_to: 15  - symbol: Be # 16    coordinates: [  0.911228420000000,  0.124145970000000,  0.436415430000000 ]    mass: 9.012182    reduced_to: 16  - symbol: Be # 17    coordinates: [  0.911228420000000,  0.624145970000000,  0.813584570000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 18    coordinates: [  0.375854030000000,  0.411228420000000,  0.063584570000000 ]    mass: 9.012182    reduced_to: 2  - symbol: Be # 19    coordinates: [  0.624145970000000,  0.588771580000000,  0.063584570000000 ]    mass: 9.012182    reduced_to: 3  - symbol: Be # 20    coordinates: [  0.911228420000000,  0.875854030000000,  0.936415430000000 ]    mass: 9.012182    reduced_to: 4  - symbol: Be # 21    coordinates: [  0.088771580000000,  0.124145970000000,  0.936415430000000 ]    mass: 9.012182    reduced_to: 5  - symbol: Be # 22    coordinates: [  0.624145970000000,  0.911228420000000,  0.686415430000000 ]    mass: 9.012182    reduced_to: 6  - symbol: Be # 23    coordinates: [  0.375854030000000,  0.088771580000000,  0.686415430000000 ]    mass: 9.012182    reduced_to: 7  - symbol: Be # 24    coordinates: [  0.088771580000000,  0.375854030000000,  0.813584570000000 ]    mass: 9.012182    reduced_to: 8  - symbol: Be # 25    coordinates: [  0.588771580000000,  0.375854030000000,  0.936415430000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 26    coordinates: [  0.124145970000000,  0.588771580000000,  0.686415430000000 ]    mass: 9.012182    reduced_to: 10  - symbol: Be # 27    coordinates: [  0.875854030000000,  0.411228420000000,  0.686415430000000 ]    mass: 9.012182    reduced_to: 11  - symbol: Be # 28    coordinates: [  0.588771580000000,  0.124145970000000,  0.813584570000000 ]    mass: 9.012182    reduced_to: 12  - symbol: Be # 29    coordinates: [  0.411228420000000,  0.875854030000000,  0.813584570000000 ]    mass: 9.012182    reduced_to: 13  - symbol: Be # 30    coordinates: [  0.875854030000000,  0.088771580000000,  0.063584570000000 ]    mass: 9.012182    reduced_to: 14  - symbol: Be # 31    coordinates: [  0.124145970000000,  0.911228420000000,  0.063584570000000 ]    mass: 9.012182    reduced_to: 15  - symbol: Be # 32    coordinates: [  0.411228420000000,  0.624145970000000,  0.936415430000000 ]    mass: 9.012182    reduced_to: 16  - symbol: I  # 33    coordinates: [  0.534897920000000,  0.224236040000000,  0.249382410000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 34    coordinates: [  0.775763960000000,  0.034897920000000,  0.499382410000000 ]    mass: 126.904470    reduced_to: 34  - symbol: I  # 35    coordinates: [  0.224236040000000,  0.965102080000000,  0.499382410000000 ]    mass: 126.904470    reduced_to: 35  - symbol: I  # 36    coordinates: [  0.534897920000000,  0.275763960000000,  0.500617590000000 ]    mass: 126.904470    reduced_to: 36  - symbol: I  # 37    coordinates: [  0.465102080000000,  0.724236040000000,  0.500617590000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 38    coordinates: [  0.224236040000000,  0.534897920000000,  0.250617590000000 ]    mass: 126.904470    reduced_to: 38  - symbol: I  # 39    coordinates: [  0.775763960000000,  0.465102080000000,  0.250617590000000 ]    mass: 126.904470    reduced_to: 39  - symbol: I  # 40    coordinates: [  0.465102080000000,  0.775763960000000,  0.249382410000000 ]    mass: 126.904470    reduced_to: 40  - symbol: I  # 41    coordinates: [  0.965102080000000,  0.775763960000000,  0.500617590000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 42    coordinates: [  0.724236040000000,  0.965102080000000,  0.250617590000000 ]    mass: 126.904470    reduced_to: 42  - symbol: I  # 43    coordinates: [  0.275763960000000,  0.034897920000000,  0.250617590000000 ]    mass: 126.904470    reduced_to: 43  - symbol: I  # 44    coordinates: [  0.965102080000000,  0.724236040000000,  0.249382410000000 ]    mass: 126.904470    reduced_to: 44  - symbol: I  # 45    coordinates: [  0.034897920000000,  0.275763960000000,  0.249382410000000 ]    mass: 126.904470    reduced_to: 45  - symbol: I  # 46    coordinates: [  0.275763960000000,  0.465102080000000,  0.499382410000000 ]    mass: 126.904470    reduced_to: 46  - symbol: I  # 47    coordinates: [  0.724236040000000,  0.534897920000000,  0.499382410000000 ]    mass: 126.904470    reduced_to: 47  - symbol: I  # 48    coordinates: [  0.034897920000000,  0.224236040000000,  0.500617590000000 ]    mass: 126.904470    reduced_to: 48  - symbol: I  # 49    coordinates: [  0.500000000000000,  0.000000000000000,  0.383987060000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 50    coordinates: [  0.500000000000000,  0.500000000000000,  0.133987060000000 ]    mass: 126.904470    reduced_to: 50  - symbol: I  # 51    coordinates: [  0.500000000000000,  0.500000000000000,  0.366012940000000 ]    mass: 126.904470    reduced_to: 51  - symbol: I  # 52    coordinates: [  0.500000000000000,  0.000000000000000,  0.616012940000000 ]    mass: 126.904470    reduced_to: 52  - symbol: I  # 53    coordinates: [  0.000000000000000,  0.000000000000000,  0.366012940000000 ]    mass: 126.904470    reduced_to: 53  - symbol: I  # 54    coordinates: [  0.000000000000000,  0.500000000000000,  0.616012940000000 ]    mass: 126.904470    reduced_to: 54  - symbol: I  # 55    coordinates: [  0.000000000000000,  0.500000000000000,  0.383987060000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 56    coordinates: [  0.000000000000000,  0.000000000000000,  0.133987060000000 ]    mass: 126.904470    reduced_to: 56  - symbol: I  # 57    coordinates: [  0.305030900000000,  0.250000000000000,  0.375000000000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 58    coordinates: [  0.750000000000000,  0.805030900000000,  0.625000000000000 ]    mass: 126.904470    reduced_to: 58  - symbol: I  # 59    coordinates: [  0.250000000000000,  0.194969100000000,  0.625000000000000 ]    mass: 126.904470    reduced_to: 59  - symbol: I  # 60    coordinates: [  0.694969100000000,  0.750000000000000,  0.375000000000000 ]    mass: 126.904470    reduced_to: 60  - symbol: I  # 61    coordinates: [  0.194969100000000,  0.750000000000000,  0.375000000000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 62    coordinates: [  0.250000000000000,  0.694969100000000,  0.625000000000000 ]    mass: 126.904470    reduced_to: 62  - symbol: I  # 63    coordinates: [  0.250000000000000,  0.805030900000000,  0.125000000000000 ]    mass: 126.904470    reduced_to: 63  - symbol: I  # 64    coordinates: [  0.805030900000000,  0.250000000000000,  0.375000000000000 ]    mass: 126.904470    reduced_to: 64  - symbol: I  # 65    coordinates: [  0.034897920000000,  0.724236040000000,  0.749382410000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 66    coordinates: [  0.275763960000000,  0.534897920000000,  0.999382410000000 ]    mass: 126.904470    reduced_to: 34  - symbol: I  # 67    coordinates: [  0.724236040000000,  0.465102080000000,  0.999382410000000 ]    mass: 126.904470    reduced_to: 35  - symbol: I  # 68    coordinates: [  0.034897920000000,  0.775763960000000,  0.000617590000000 ]    mass: 126.904470    reduced_to: 36  - symbol: I  # 69    coordinates: [  0.965102080000000,  0.224236040000000,  0.000617590000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 70    coordinates: [  0.724236040000000,  0.034897920000000,  0.750617590000000 ]    mass: 126.904470    reduced_to: 38  - symbol: I  # 71    coordinates: [  0.275763960000000,  0.965102080000000,  0.750617590000000 ]    mass: 126.904470    reduced_to: 39  - symbol: I  # 72    coordinates: [  0.965102080000000,  0.275763960000000,  0.749382410000000 ]    mass: 126.904470    reduced_to: 40  - symbol: I  # 73    coordinates: [  0.465102080000000,  0.275763960000000,  0.000617590000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 74    coordinates: [  0.224236040000000,  0.465102080000000,  0.750617590000000 ]    mass: 126.904470    reduced_to: 42  - symbol: I  # 75    coordinates: [  0.775763960000000,  0.534897920000000,  0.750617590000000 ]    mass: 126.904470    reduced_to: 43  - symbol: I  # 76    coordinates: [  0.465102080000000,  0.224236040000000,  0.749382410000000 ]    mass: 126.904470    reduced_to: 44  - symbol: I  # 77    coordinates: [  0.534897920000000,  0.775763960000000,  0.749382410000000 ]    mass: 126.904470    reduced_to: 45  - symbol: I  # 78    coordinates: [  0.775763960000000,  0.965102080000000,  0.999382410000000 ]    mass: 126.904470    reduced_to: 46  - symbol: I  # 79    coordinates: [  0.224236040000000,  0.034897920000000,  0.999382410000000 ]    mass: 126.904470    reduced_to: 47  - symbol: I  # 80    coordinates: [  0.534897920000000,  0.724236040000000,  0.000617590000000 ]    mass: 126.904470    reduced_to: 48  - symbol: I  # 81    coordinates: [  0.000000000000000,  0.500000000000000,  0.883987060000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 82    coordinates: [  0.000000000000000,  0.000000000000000,  0.633987060000000 ]    mass: 126.904470    reduced_to: 50  - symbol: I  # 83    coordinates: [  0.000000000000000,  0.000000000000000,  0.866012940000000 ]    mass: 126.904470    reduced_to: 51  - 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