# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6bd8046f-176b-4113-ad7a-7d8e7eecdcce/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 Ba3GeO5 / R3m (160) / materials id 770959](https://mdr.nims.go.jp/datasets/f5f6b788-cfc8-4ca5-917a-03b5210c2b5c)

## 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: "R3m"  number: 160  Hall_symbol: "R 3 -2\""primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     3.980251656666671,     2.297999359999998,     9.465467949999990 ] # a  - [    -3.980251653333329,     2.297999359999998,     9.465467949999990 ] # b  - [    -0.000000003333329,    -4.595998720000003,     9.465467949999990 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.497366430000000,  0.497366450000001,  0.999673280000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.497366430000000,  0.999673300000001,  0.497366430000000 ]    mass: 137.327000  - symbol: Ba # 3    coordinates: [  0.999673280000000,  0.497366450000001,  0.497366430000000 ]    mass: 137.327000  - symbol: Ba # 4    coordinates: [  0.711128150000000,  0.711128130000001,  0.240620120000000 ]    mass: 137.327000  - symbol: Ba # 5    coordinates: [  0.755745310000000,  0.285621500000000,  0.285621520000000 ]    mass: 137.327000  - symbol: Ba # 6    coordinates: [  0.711128150000000,  0.240620100000001,  0.711128150000000 ]    mass: 137.327000  - symbol: Ba # 7    coordinates: [  0.285621520000000,  0.755745290000000,  0.285621520000000 ]    mass: 137.327000  - symbol: Ba # 8    coordinates: [  0.285621520000000,  0.285621500000000,  0.755745310000000 ]    mass: 137.327000  - symbol: Ba # 9    coordinates: [  0.240620120000000,  0.711128130000001,  0.711128150000000 ]    mass: 137.327000  - symbol: Ge # 10    coordinates: [  0.215889880000000,  0.215889880000001,  0.215889880000000 ]    mass: 72.640000  - symbol: Ge # 11    coordinates: [  0.994913890000000,  0.994913880000001,  0.994913890000000 ]    mass: 72.640000  - symbol: Ge # 12    coordinates: [  0.775879440000000,  0.775879430000000,  0.775879440000000 ]    mass: 72.640000  - symbol: O  # 13    coordinates: [  0.153159670000000,  0.153159670000000,  0.153159670000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.673882920000000,  0.673882920000000,  0.039778240000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.995013150000000,  0.358372890000001,  0.358372870000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.772447000000000,  0.137521740000000,  0.137521740000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.673882920000000,  0.039778240000000,  0.673882920000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.358372870000000,  0.995013170000001,  0.358372870000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.610460620000000,  0.610460630000001,  0.610460620000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.497377170000000,  0.497377180000000,  0.497377170000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.137521740000000,  0.772447000000000,  0.137521740000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.383572480000000,  0.383572490000000,  0.383572480000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.039778240000000,  0.673882920000000,  0.673882920000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.137521740000000,  0.137521740000000,  0.772447000000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.358372870000000,  0.358372890000001,  0.995013150000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.932143220000000,  0.932143210000001,  0.932143220000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.713539690000000,  0.713539680000000,  0.713539690000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.125620197751039,     0.072526855036765,     0.035215726797039 ] # a*  - [    -0.125620197751039,     0.072526855218982,     0.035215726797040 ] # b*  - [     0.000000000000000,    -0.145053710255748,     0.035215726797039 ] # c*unit_cell:  lattice:  - [     7.960503310000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.980251650000000,     6.893998080000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    28.396403849999999 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.165897710000000,  0.331795440000000,  0.331468720000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.165897710000000,  0.834102290000000,  0.331468720000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.668204560000000,  0.834102290000000,  0.331468720000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.490169350000000,  0.980338680000000,  0.220958800000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 5    coordinates: [  0.646749200000000,  0.823374590000000,  0.108996110000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.490169350000000,  0.509830650000000,  0.220958800000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 7    coordinates: [  0.176625410000000,  0.823374590000000,  0.108996110000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 8    coordinates: [  0.176625410000000,  0.353250800000000,  0.108996110000000 ]    mass: 137.327000    reduced_to: 8  - symbol: Ba # 9    coordinates: [  0.019661320000000,  0.509830650000000,  0.220958800000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 10    coordinates: [  0.832564380000000,  0.665128770000000,  0.664802050000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 11    coordinates: [  0.832564380000000,  0.167435620000000,  0.664802050000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 12    coordinates: [  0.334871230000000,  0.167435620000000,  0.664802050000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 13    coordinates: [  0.156836010000000,  0.313672020000000,  0.554292140000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 14    coordinates: [  0.313415860000000,  0.156707930000000,  0.442329440000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 15    coordinates: [  0.156836010000000,  0.843163990000000,  0.554292140000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 16    coordinates: [  0.843292070000000,  0.156707930000000,  0.442329440000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 17    coordinates: [  0.843292070000000,  0.686584140000000,  0.442329440000000 ]    mass: 137.327000    reduced_to: 8  - symbol: Ba # 18    coordinates: [  0.686327980000000,  0.843163990000000,  0.554292140000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 19    coordinates: [  0.499231050000000,  0.998462110000000,  0.998135380000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 20    coordinates: [  0.499231050000000,  0.500768950000000,  0.998135380000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 21    coordinates: [  0.001537890000000,  0.500768950000000,  0.998135380000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 22    coordinates: [  0.823502680000000,  0.647005350000000,  0.887625470000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 23    coordinates: [  0.980082530000000,  0.490041260000000,  0.775662770000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 24    coordinates: [  0.823502680000000,  0.176497320000000,  0.887625470000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 25    coordinates: [  0.509958740000000,  0.490041260000000,  0.775662770000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 26    coordinates: [  0.509958740000000,  0.019917470000000,  0.775662770000000 ]    mass: 137.327000    reduced_to: 8  - symbol: Ba # 27    coordinates: [  0.352994650000000,  0.176497320000000,  0.887625470000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ge # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.215889880000000 ]    mass: 72.640000    reduced_to: 28  - symbol: Ge # 29    coordinates: [  0.666666670000000,  0.333333330000000,  0.328247220000000 ]    mass: 72.640000    reduced_to: 29  - symbol: Ge # 30    coordinates: [  0.666666670000000,  0.333333330000000,  0.109212770000000 ]    mass: 72.640000    reduced_to: 30  - symbol: Ge # 31    coordinates: [  0.666666670000000,  0.333333330000000,  0.549223210000000 ]    mass: 72.640000    reduced_to: 28  - symbol: Ge # 32    coordinates: [  0.333333330000000,  0.666666670000000,  0.661580550000000 ]    mass: 72.640000    reduced_to: 29  - symbol: Ge # 33    coordinates: [  0.333333330000000,  0.666666670000000,  0.442546100000000 ]    mass: 72.640000    reduced_to: 30  - symbol: Ge # 34    coordinates: [  0.333333330000000,  0.666666670000000,  0.882556540000000 ]    mass: 72.640000    reduced_to: 28  - symbol: Ge # 35    coordinates: [  0.000000000000000,  0.000000000000000,  0.994913890000000 ]    mass: 72.640000    reduced_to: 29  - symbol: Ge # 36    coordinates: [  0.000000000000000,  0.000000000000000,  0.775879430000000 ]    mass: 72.640000    reduced_to: 30  - symbol: O  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.153159670000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.544701560000000,  0.089403120000000,  0.129181360000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.757760180000000,  0.878880100000000,  0.237252970000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.756616840000000,  0.878308420000000,  0.015830160000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.544701560000000,  0.455298440000000,  0.129181360000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.121119900000000,  0.878880100000000,  0.237252970000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.333333330000000,  0.666666670000000,  0.277127290000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.333333330000000,  0.666666670000000,  0.164043840000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.121691580000000,  0.878308420000000,  0.015830160000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.333333330000000,  0.666666670000000,  0.050239150000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.910596880000000,  0.455298440000000,  0.129181360000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.121691580000000,  0.243383160000000,  0.015830160000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.121119900000000,  0.242239820000000,  0.237252970000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.666666670000000,  0.333333330000000,  0.265476550000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.666666670000000,  0.333333330000000,  0.046873020000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.666666670000000,  0.333333330000000,  0.486493010000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 53    coordinates: [  0.211368220000000,  0.422736460000000,  0.462514700000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 54    coordinates: [  0.424426850000000,  0.212213430000000,  0.570586310000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 55    coordinates: [  0.423283510000000,  0.211641760000000,  0.349163490000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 56    coordinates: [  0.211368220000000,  0.788631780000000,  0.462514700000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 57    coordinates: [  0.787786570000000,  0.212213430000000,  0.570586310000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 58    coordinates: [  0.000000000000000,  0.000000000000000,  0.610460620000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 59    coordinates: [  0.000000000000000,  0.000000000000000,  0.497377170000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 60    coordinates: [  0.788358240000000,  0.211641760000000,  0.349163490000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 61    coordinates: [  0.000000000000000,  0.000000000000000,  0.383572490000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 62    coordinates: [  0.577263540000000,  0.788631780000000,  0.462514700000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 63    coordinates: [  0.788358240000000,  0.576716490000000,  0.349163490000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 64    coordinates: [  0.787786570000000,  0.575573150000000,  0.570586310000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 65    coordinates: [  0.333333330000000,  0.666666670000000,  0.598809880000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 66    coordinates: [  0.333333330000000,  0.666666670000000,  0.380206350000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 67    coordinates: [  0.333333330000000,  0.666666670000000,  0.819826340000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 68    coordinates: [  0.878034890000000,  0.756069790000000,  0.795848030000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 69    coordinates: [  0.091093510000000,  0.545546760000000,  0.903919640000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 70    coordinates: [  0.089950180000000,  0.544975090000000,  0.682496830000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 71    coordinates: [  0.878034890000000,  0.121965110000000,  0.795848030000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 72    coordinates: [  0.454453240000000,  0.545546760000000,  0.903919640000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 73    coordinates: [  0.666666670000000,  0.333333330000000,  0.943793950000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 74    coordinates: [  0.666666670000000,  0.333333330000000,  0.830710500000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 75    coordinates: [  0.455024910000000,  0.544975090000000,  0.682496830000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 76    coordinates: [  0.666666670000000,  0.333333330000000,  0.716905820000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 77    coordinates: [  0.243930210000000,  0.121965110000000,  0.795848030000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 78    coordinates: [  0.455024910000000,  0.910049820000000,  0.682496830000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 79    coordinates: [  0.454453240000000,  0.908906490000000,  0.903919640000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 80    coordinates: [  0.000000000000000,  0.000000000000000,  0.932143220000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 81    coordinates: [  0.000000000000000,  0.000000000000000,  0.713539690000000 ]    mass: 15.999400    reduced_to: 51supercell:  lattice:  - [     7.960503310000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.980251650000000,     6.893998080000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    28.396403849999999 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.165897710000000,  0.331795440000000,  0.331468720000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.165897710000000,  0.834102290000000,  0.331468720000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.668204560000000,  0.834102290000000,  0.331468720000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.490169350000000,  0.980338680000000,  0.220958800000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 5    coordinates: [  0.646749200000000,  0.823374590000000,  0.108996110000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.490169350000000,  0.509830650000000,  0.220958800000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 7    coordinates: [  0.176625410000000,  0.823374590000000,  0.108996110000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 8    coordinates: [  0.176625410000000,  0.353250800000000,  0.108996110000000 ]    mass: 137.327000    reduced_to: 8  - symbol: Ba # 9    coordinates: [  0.019661320000000,  0.509830650000000,  0.220958800000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 10    coordinates: [  0.832564380000000,  0.665128770000000,  0.664802050000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 11    coordinates: [  0.832564380000000,  0.167435620000000,  0.664802050000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 12    coordinates: [  0.334871230000000,  0.167435620000000,  0.664802050000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 13    coordinates: [  0.156836010000000,  0.313672020000000,  0.554292140000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 14    coordinates: [  0.313415860000000,  0.156707930000000,  0.442329440000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 15    coordinates: [  0.156836010000000,  0.843163990000000,  0.554292140000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 16    coordinates: [  0.843292070000000,  0.156707930000000,  0.442329440000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 17    coordinates: [  0.843292070000000,  0.686584140000000,  0.442329440000000 ]    mass: 137.327000    reduced_to: 8  - symbol: Ba # 18    coordinates: [  0.686327980000000,  0.843163990000000,  0.554292140000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 19    coordinates: [  0.499231050000000,  0.998462110000000,  0.998135380000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 20    coordinates: [  0.499231050000000,  0.500768950000000,  0.998135380000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 21    coordinates: [  0.001537890000000,  0.500768950000000,  0.998135380000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 22    coordinates: [  0.823502680000000,  0.647005350000000,  0.887625470000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 23    coordinates: [  0.980082530000000,  0.490041260000000,  0.775662770000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 24    coordinates: [  0.823502680000000,  0.176497320000000,  0.887625470000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 25    coordinates: [  0.509958740000000,  0.490041260000000,  0.775662770000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 26    coordinates: [  0.509958740000000,  0.019917470000000,  0.775662770000000 ]    mass: 137.327000    reduced_to: 8  - symbol: Ba # 27    coordinates: [  0.352994650000000,  0.176497320000000,  0.887625470000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ge # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.215889880000000 ]    mass: 72.640000    reduced_to: 28  - symbol: Ge # 29    coordinates: [  0.666666670000000,  0.333333330000000,  0.328247220000000 ]    mass: 72.640000    reduced_to: 29  - symbol: Ge # 30    coordinates: [  0.666666670000000,  0.333333330000000,  0.109212770000000 ]    mass: 72.640000    reduced_to: 30  - symbol: Ge # 31    coordinates: [  0.666666670000000,  0.333333330000000,  0.549223210000000 ]    mass: 72.640000    reduced_to: 28  - symbol: Ge # 32    coordinates: [  0.333333330000000,  0.666666670000000,  0.661580550000000 ]    mass: 72.640000    reduced_to: 29  - symbol: Ge # 33    coordinates: [  0.333333330000000,  0.666666670000000,  0.442546100000000 ]    mass: 72.640000    reduced_to: 30  - symbol: Ge # 34    coordinates: [  0.333333330000000,  0.666666670000000,  0.882556540000000 ]    mass: 72.640000    reduced_to: 28  - 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