# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5b1ab958-0a69-460d-8296-63aa51111c6a/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 756637](https://mdr.nims.go.jp/datasets/6c081107-c725-4657-9dc1-cf2cfe5257ff)

## 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:  - [     3.979456083333337,     2.297540039999998,     9.545900793333324 ] # a  - [    -3.979456086666662,     2.297540039999998,     9.545900793333324 ] # b  - [     0.000000003333337,    -4.595080080000002,     9.545900793333324 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.755744370000000,  0.284749140000001,  0.284749140000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.718184920000000,  0.718184900000002,  0.234309570000000 ]    mass: 137.327000  - symbol: Ba # 3    coordinates: [  0.284749140000000,  0.755744370000001,  0.284749140000000 ]    mass: 137.327000  - symbol: Ba # 4    coordinates: [  0.497027580000000,  0.009469890000001,  0.497027580000000 ]    mass: 137.327000  - symbol: Ba # 5    coordinates: [  0.718184920000000,  0.234309550000002,  0.718184920000000 ]    mass: 137.327000  - symbol: Ba # 6    coordinates: [  0.284749140000000,  0.284749140000001,  0.755744370000000 ]    mass: 137.327000  - symbol: Ba # 7    coordinates: [  0.234309570000000,  0.718184900000002,  0.718184920000000 ]    mass: 137.327000  - symbol: Ba # 8    coordinates: [  0.009469900000000,  0.497027570000001,  0.497027580000000 ]    mass: 137.327000  - symbol: Ba # 9    coordinates: [  0.497027580000000,  0.497027570000001,  0.009469900000000 ]    mass: 137.327000  - symbol: Ge # 10    coordinates: [  0.998733450000000,  0.998733460000002,  0.998733450000000 ]    mass: 72.640000  - symbol: Ge # 11    coordinates: [  0.780027670000000,  0.780027680000001,  0.780027670000000 ]    mass: 72.640000  - symbol: Ge # 12    coordinates: [  0.216155560000000,  0.216155550000002,  0.216155560000000 ]    mass: 72.640000  - symbol: O  # 13    coordinates: [  0.994130940000000,  0.358690600000002,  0.358690610000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.622696560000000,  0.622696560000002,  0.622696560000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.002553360000000,  0.638181650000001,  0.638181640000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.638181640000000,  0.638181650000001,  0.002553360000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.937199630000000,  0.937199640000002,  0.937199630000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.841680820000000,  0.841680830000002,  0.841680820000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.358690610000000,  0.994130930000002,  0.358690610000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.638181640000000,  0.002553370000001,  0.638181640000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.153856280000000,  0.153856270000001,  0.153856280000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.774851030000000,  0.140581950000001,  0.140581930000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.140581930000000,  0.140581950000001,  0.774851030000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.358690610000000,  0.358690600000002,  0.994130940000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.383578660000000,  0.383578660000001,  0.383578660000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.499323730000000,  0.499323730000002,  0.499323730000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.140581930000000,  0.774851050000001,  0.140581930000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.125645311650675,     0.072541354655162,     0.034919002465029 ] # a*  - [    -0.125645311650675,     0.072541354472873,     0.034919002465030 ] # b*  - [    -0.000000000000000,    -0.145082709128035,     0.034919002465029 ] # c*unit_cell:  lattice:  - [     7.958912170000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.979456090000000,     6.892620120000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    28.637702380000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.313996820000000,  0.156998410000000,  0.441747550000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.161291790000000,  0.322583560000000,  0.556893130000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.843001590000000,  0.156998410000000,  0.441747550000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.162519230000000,  0.837480770000000,  0.334508350000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 5    coordinates: [  0.161291790000000,  0.838708210000000,  0.556893130000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.843001590000000,  0.686003180000000,  0.441747550000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 7    coordinates: [  0.677416440000000,  0.838708210000000,  0.556893130000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 8    coordinates: [  0.674961550000000,  0.837480770000000,  0.334508350000000 ]    mass: 137.327000    reduced_to: 8  - symbol: Ba # 9    coordinates: [  0.162519230000000,  0.325038450000000,  0.334508350000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 10    coordinates: [  0.980663480000000,  0.490331750000000,  0.775080880000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 11    coordinates: [  0.827958460000000,  0.655916900000000,  0.890226460000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 12    coordinates: [  0.509668250000000,  0.490331750000000,  0.775080880000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 13    coordinates: [  0.829185900000000,  0.170814100000000,  0.667841690000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 14    coordinates: [  0.827958460000000,  0.172041540000000,  0.890226460000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 15    coordinates: [  0.509668250000000,  0.019336520000000,  0.775080880000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 16    coordinates: [  0.344083100000000,  0.172041540000000,  0.890226460000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 17    coordinates: [  0.341628210000000,  0.170814100000000,  0.667841690000000 ]    mass: 137.327000    reduced_to: 8  - symbol: Ba # 18    coordinates: [  0.829185900000000,  0.658371790000000,  0.667841690000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 19    coordinates: [  0.647330150000000,  0.823665080000000,  0.108414210000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 20    coordinates: [  0.494625130000000,  0.989250230000000,  0.223559790000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 21    coordinates: [  0.176334920000000,  0.823665080000000,  0.108414210000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 22    coordinates: [  0.495852560000000,  0.504147440000000,  0.001175020000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 23    coordinates: [  0.494625130000000,  0.505374870000000,  0.223559790000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 24    coordinates: [  0.176334920000000,  0.352669850000000,  0.108414210000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 25    coordinates: [  0.010749770000000,  0.505374870000000,  0.223559790000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 26    coordinates: [  0.008294880000000,  0.504147440000000,  0.001175020000000 ]    mass: 137.327000    reduced_to: 8  - symbol: Ba # 27    coordinates: [  0.495852560000000,  0.991705120000000,  0.001175020000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ge # 28    coordinates: [  0.333333330000000,  0.666666670000000,  0.665400120000000 ]    mass: 72.640000    reduced_to: 28  - symbol: Ge # 29    coordinates: [  0.333333330000000,  0.666666670000000,  0.446694340000000 ]    mass: 72.640000    reduced_to: 29  - symbol: Ge # 30    coordinates: [  0.666666670000000,  0.333333330000000,  0.549488890000000 ]    mass: 72.640000    reduced_to: 30  - symbol: Ge # 31    coordinates: [  0.000000000000000,  0.000000000000000,  0.998733460000000 ]    mass: 72.640000    reduced_to: 28  - symbol: Ge # 32    coordinates: [  0.000000000000000,  0.000000000000000,  0.780027680000000 ]    mass: 72.640000    reduced_to: 29  - symbol: Ge # 33    coordinates: [  0.333333330000000,  0.666666670000000,  0.882822220000000 ]    mass: 72.640000    reduced_to: 30  - symbol: Ge # 34    coordinates: [  0.666666670000000,  0.333333330000000,  0.332066790000000 ]    mass: 72.640000    reduced_to: 28  - symbol: Ge # 35    coordinates: [  0.666666670000000,  0.333333330000000,  0.113361010000000 ]    mass: 72.640000    reduced_to: 29  - symbol: Ge # 36    coordinates: [  0.000000000000000,  0.000000000000000,  0.216155560000000 ]    mass: 72.640000    reduced_to: 30  - symbol: O  # 37    coordinates: [  0.423626890000000,  0.211813440000000,  0.570504050000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.622696560000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.576247810000000,  0.788123910000000,  0.426305550000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.211876090000000,  0.423752190000000,  0.426305550000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.333333330000000,  0.666666670000000,  0.603866300000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.333333330000000,  0.666666670000000,  0.508347490000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.788186560000000,  0.211813440000000,  0.570504050000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.211876090000000,  0.788123910000000,  0.426305550000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.666666670000000,  0.333333330000000,  0.487189610000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.422846060000000,  0.211423040000000,  0.352004970000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.788576960000000,  0.577153940000000,  0.352004970000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.788186560000000,  0.576373110000000,  0.570504050000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.000000000000000,  0.000000000000000,  0.383578660000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.000000000000000,  0.000000000000000,  0.499323730000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.788576960000000,  0.211423040000000,  0.352004970000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.090293560000000,  0.545146780000000,  0.903837380000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 53    coordinates: [  0.666666670000000,  0.333333330000000,  0.956029890000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 54    coordinates: [  0.242914480000000,  0.121457240000000,  0.759638880000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 55    coordinates: [  0.878542760000000,  0.757085520000000,  0.759638880000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 56    coordinates: [  0.000000000000000,  0.000000000000000,  0.937199630000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 57    coordinates: [  0.000000000000000,  0.000000000000000,  0.841680820000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 58    coordinates: [  0.454853220000000,  0.545146780000000,  0.903837380000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 59    coordinates: [  0.878542760000000,  0.121457240000000,  0.759638880000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 60    coordinates: [  0.333333330000000,  0.666666670000000,  0.820522940000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 61    coordinates: [  0.089512730000000,  0.544756370000000,  0.685338300000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 62    coordinates: [  0.455243630000000,  0.910487270000000,  0.685338300000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 63    coordinates: [  0.454853220000000,  0.909706440000000,  0.903837380000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 64    coordinates: [  0.666666670000000,  0.333333330000000,  0.716911990000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 65    coordinates: [  0.666666670000000,  0.333333330000000,  0.832657060000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 66    coordinates: [  0.455243630000000,  0.544756370000000,  0.685338300000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 67    coordinates: [  0.756960230000000,  0.878480110000000,  0.237170720000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 68    coordinates: [  0.333333330000000,  0.666666670000000,  0.289363220000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 69    coordinates: [  0.909581150000000,  0.454790570000000,  0.092972220000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 70    coordinates: [  0.545209430000000,  0.090418850000000,  0.092972220000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 71    coordinates: [  0.666666670000000,  0.333333330000000,  0.270532960000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 72    coordinates: [  0.666666670000000,  0.333333330000000,  0.175014150000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 73    coordinates: [  0.121519890000000,  0.878480110000000,  0.237170720000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 74    coordinates: [  0.545209430000000,  0.454790570000000,  0.092972220000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 75    coordinates: [  0.000000000000000,  0.000000000000000,  0.153856270000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 76    coordinates: [  0.756179400000000,  0.878089700000000,  0.018671630000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 77    coordinates: [  0.121910300000000,  0.243820600000000,  0.018671630000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 78    coordinates: [  0.121519890000000,  0.243039770000000,  0.237170720000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 79    coordinates: [  0.333333330000000,  0.666666670000000,  0.050245330000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 80    coordinates: [  0.333333330000000,  0.666666670000000,  0.165990400000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 81    coordinates: [  0.121910300000000,  0.878089700000000,  0.018671630000000 ]    mass: 15.999400    reduced_to: 51supercell:  lattice:  - [     7.958912170000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.979456090000000,     6.892620120000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    28.637702380000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.313996820000000,  0.156998410000000,  0.441747550000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.161291790000000,  0.322583560000000,  0.556893130000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.843001590000000,  0.156998410000000,  0.441747550000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.162519230000000,  0.837480770000000,  0.334508350000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 5    coordinates: [  0.161291790000000,  0.838708210000000,  0.556893130000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.843001590000000,  0.686003180000000,  0.441747550000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 7    coordinates: [  0.677416440000000,  0.838708210000000,  0.556893130000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 8    coordinates: [  0.674961550000000,  0.837480770000000,  0.334508350000000 ]    mass: 137.327000    reduced_to: 8  - symbol: Ba # 9    coordinates: [  0.162519230000000,  0.325038450000000,  0.334508350000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 10    coordinates: [  0.980663480000000,  0.490331750000000,  0.775080880000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 11    coordinates: [  0.827958460000000,  0.655916900000000,  0.890226460000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 12    coordinates: [  0.509668250000000,  0.490331750000000,  0.775080880000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 13    coordinates: [  0.829185900000000,  0.170814100000000,  0.667841690000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 14    coordinates: [  0.827958460000000,  0.172041540000000,  0.890226460000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 15    coordinates: [  0.509668250000000,  0.019336520000000,  0.775080880000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 16    coordinates: [  0.344083100000000,  0.172041540000000,  0.890226460000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 17    coordinates: [  0.341628210000000,  0.170814100000000,  0.667841690000000 ]    mass: 137.327000    reduced_to: 8  - symbol: Ba # 18    coordinates: [  0.829185900000000,  0.658371790000000,  0.667841690000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 19    coordinates: [  0.647330150000000,  0.823665080000000,  0.108414210000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 20    coordinates: [  0.494625130000000,  0.989250230000000,  0.223559790000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 21    coordinates: [  0.176334920000000,  0.823665080000000,  0.108414210000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 22    coordinates: [  0.495852560000000,  0.504147440000000,  0.001175020000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 23    coordinates: [  0.494625130000000,  0.505374870000000,  0.223559790000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 24    coordinates: [  0.176334920000000,  0.352669850000000,  0.108414210000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 25    coordinates: [  0.010749770000000,  0.505374870000000,  0.223559790000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 26    coordinates: [  0.008294880000000,  0.504147440000000,  0.001175020000000 ]    mass: 137.327000    reduced_to: 8  - symbol: Ba # 27    coordinates: [  0.495852560000000,  0.991705120000000,  0.001175020000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ge # 28    coordinates: [  0.333333330000000,  0.666666670000000,  0.665400120000000 ]    mass: 72.640000    reduced_to: 28  - symbol: Ge # 29    coordinates: [  0.333333330000000,  0.666666670000000,  0.446694340000000 ]    mass: 72.640000    reduced_to: 29  - symbol: Ge # 30    coordinates: [  0.666666670000000,  0.333333330000000,  0.549488890000000 ]    mass: 72.640000    reduced_to: 30  - symbol: Ge # 31    coordinates: [  0.000000000000000,  0.000000000000000,  0.998733460000000 ]    mass: 72.640000    reduced_to: 28  - symbol: Ge # 32    coordinates: [  0.000000000000000,  0.000000000000000,  0.780027680000000 ]    mass: 72.640000    reduced_to: 29  - symbol: Ge # 33    coordinates: [  0.333333330000000,  0.666666670000000,  0.882822220000000 ]    mass: 72.640000    reduced_to: 30  - symbol: Ge # 34    coordinates: [  0.666666670000000,  0.333333330000000,  0.332066790000000 ]    mass: 72.640000    reduced_to: 28  - 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