# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/37b88a5a-6823-42f5-a525-73e6c39010d0/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 Hf2Bi2O7 / C2 (5) / materials id 35799](https://mdr.nims.go.jp/datasets/8eff43b4-7385-4ae2-89cf-d9a91954c309)

## 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: "C2"  number: 5  Hall_symbol: "C 2y"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     5.386094020000001,    -5.354826975000000,    -0.002216435000000 ] # a  - [     5.386093820000000,     5.354826845000000,    -0.002216515000000 ] # b  - [    -5.383889430000000,     0.000000060000000,     5.388346760000000 ] # c  points:  - symbol: Bi # 1    coordinates: [  0.570973690000000,  0.338022790000000,  0.698111130000000 ]    mass: 208.980400  - symbol: Bi # 2    coordinates: [  0.634721650000000,  0.878042130000000,  0.210876700000000 ]    mass: 208.980400  - symbol: Bi # 3    coordinates: [  0.121957870000000,  0.365278370000000,  0.789123320000000 ]    mass: 208.980400  - symbol: Bi # 4    coordinates: [  0.661977080000000,  0.429026340000000,  0.301888940000000 ]    mass: 208.980400  - symbol: Hf # 5    coordinates: [  0.122610120000000,  0.377505260000000,  0.250553780000000 ]    mass: 178.490000  - symbol: Hf # 6    coordinates: [  0.122758850000000,  0.878230690000000,  0.750436140000000 ]    mass: 178.490000  - symbol: Hf # 7    coordinates: [  0.121769270000000,  0.877241170000000,  0.249563860000000 ]    mass: 178.490000  - symbol: Hf # 8    coordinates: [  0.622494740000000,  0.877389880000000,  0.749446220000000 ]    mass: 178.490000  - symbol: O  # 9    coordinates: [  0.811503990000000,  0.188496010000000,  0.999999880000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.497411650000000,  0.502588330000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.789854960000000,  0.784015100000000,  0.589570080000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.079865780000000,  0.559179380000000,  0.110690540000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.794534260000000,  0.810731280000000,  0.015691360000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.025644600000000,  0.556695020000000,  0.471647050000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.462258860000000,  0.537741160000000,  0.499999940000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.032557700000000,  0.967442260000000,  0.499999990000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.747408130000000,  0.252591850000000,  0.500000010000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.443304930000000,  0.974355410000000,  0.528352960000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.189268810000000,  0.205465750000000,  0.984308680000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.440820640000000,  0.920134180000000,  0.889309460000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.215984920000000,  0.210145080000000,  0.410429960000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.183317470000000,  0.816682530000000,  0.000000010000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.092869837540610,    -0.093373697302439,     0.092793015107129 ] # a*  - [     0.092869839794370,     0.093373702157388,     0.092793015279566 ] # b*  - [     0.000076403277231,     0.000000001388303,     0.185662020533493 ] # c*unit_cell:  lattice:  - [    10.772187840000001,    -0.000000130000000,    -0.004432950000000 ] # a  - [    -0.000000200000000,    10.709653820000000,    -0.000000080000000 ] # b  - [    -5.383889430000000,     0.000000060000000,     5.388346760000000 ] # c  points:  - symbol: Bi # 1    coordinates: [  0.954498240000000,  0.383524550000000,  0.698111130000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 2    coordinates: [  0.756381890000000,  0.121660240000000,  0.210876700000000 ]    mass: 208.980400    reduced_to: 2  - symbol: Bi # 3    coordinates: [  0.743618120000000,  0.621660250000000,  0.789123320000000 ]    mass: 208.980400    reduced_to: 3  - symbol: Bi # 4    coordinates: [  0.545501710000000,  0.883524630000000,  0.301888940000000 ]    mass: 208.980400    reduced_to: 4  - symbol: Bi # 5    coordinates: [  0.454498240000000,  0.883524550000000,  0.698111130000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 6    coordinates: [  0.256381890000000,  0.621660240000000,  0.210876700000000 ]    mass: 208.980400    reduced_to: 2  - symbol: Bi # 7    coordinates: [  0.243618120000000,  0.121660250000000,  0.789123320000000 ]    mass: 208.980400    reduced_to: 3  - symbol: Bi # 8    coordinates: [  0.045501710000000,  0.383524630000000,  0.301888940000000 ]    mass: 208.980400    reduced_to: 4  - symbol: Hf # 9    coordinates: [  0.250057690000000,  0.127447570000000,  0.250553780000000 ]    mass: 178.490000    reduced_to: 9  - symbol: Hf # 10    coordinates: [  0.500494770000000,  0.377735920000000,  0.750436140000000 ]    mass: 178.490000    reduced_to: 10  - symbol: Hf # 11    coordinates: [  0.499505220000000,  0.377735950000000,  0.249563860000000 ]    mass: 178.490000    reduced_to: 11  - symbol: Hf # 12    coordinates: [  0.749942310000000,  0.127447570000000,  0.749446220000000 ]    mass: 178.490000    reduced_to: 12  - symbol: Hf # 13    coordinates: [  0.750057690000000,  0.627447570000000,  0.250553780000000 ]    mass: 178.490000    reduced_to: 9  - symbol: Hf # 14    coordinates: [  0.000494770000000,  0.877735920000000,  0.750436140000000 ]    mass: 178.490000    reduced_to: 10  - symbol: Hf # 15    coordinates: [  0.999505220000000,  0.877735950000000,  0.249563860000000 ]    mass: 178.490000    reduced_to: 11  - symbol: Hf # 16    coordinates: [  0.249942310000000,  0.627447570000000,  0.749446220000000 ]    mass: 178.490000    reduced_to: 12  - symbol: O  # 17    coordinates: [  0.000000000000000,  0.188496010000000,  0.999999880000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.999999990000000,  0.502588340000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.786935030000000,  0.997080070000000,  0.589570080000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.319522580000000,  0.239656800000000,  0.110690540000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.802632770000000,  0.008098510000000,  0.015691360000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.291169810000000,  0.265525210000000,  0.471647050000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.500000010000000,  0.037741150000000,  0.499999940000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.499999980000000,  0.467442280000000,  0.499999990000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.999999990000000,  0.252591860000000,  0.500000010000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.708830170000000,  0.265525240000000,  0.528352960000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.697367280000000,  0.508098470000000,  0.984308680000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.680477410000000,  0.239656770000000,  0.889309460000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.713065000000000,  0.497080080000000,  0.410429960000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.000000000000000,  0.816682530000000,  0.000000010000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.500000000000000,  0.688496010000000,  0.999999880000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 32    coordinates: [  0.499999990000000,  0.002588340000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 33    coordinates: [  0.286935030000000,  0.497080070000000,  0.589570080000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 34    coordinates: [  0.819522580000000,  0.739656800000000,  0.110690540000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 35    coordinates: [  0.302632770000000,  0.508098510000000,  0.015691360000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 36    coordinates: [  0.791169810000000,  0.765525210000000,  0.471647050000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 37    coordinates: [  0.000000010000000,  0.537741150000000,  0.499999940000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 38    coordinates: [  0.999999980000000,  0.967442280000000,  0.499999990000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 39    coordinates: [  0.499999990000000,  0.752591860000000,  0.500000010000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 40    coordinates: [  0.208830170000000,  0.765525240000000,  0.528352960000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 41    coordinates: [  0.197367280000000,  0.008098470000000,  0.984308680000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 42    coordinates: [  0.180477410000000,  0.739656770000000,  0.889309460000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 43    coordinates: [  0.213065000000000,  0.997080080000000,  0.410429960000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 44    coordinates: [  0.500000000000000,  0.316682530000000,  0.000000010000000 ]    mass: 15.999400    reduced_to: 30supercell:  lattice:  - [    10.772187840000001,    -0.000000130000000,    -0.004432950000000 ] # a  - [    -0.000000200000000,    10.709653820000000,    -0.000000080000000 ] # b  - [   -10.767778860000000,     0.000000120000000,    10.776693520000000 ] # c  points:  - symbol: Bi # 1    coordinates: [  0.954498240000000,  0.383524550000000,  0.349055565000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 2    coordinates: [  0.954498240000000,  0.383524550000000,  0.849055565000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 3    coordinates: [  0.756381890000000,  0.121660240000000,  0.105438350000000 ]    mass: 208.980400    reduced_to: 3  - symbol: Bi # 4    coordinates: [  0.756381890000000,  0.121660240000000,  0.605438350000000 ]    mass: 208.980400    reduced_to: 3  - symbol: Bi # 5    coordinates: [  0.743618120000000,  0.621660250000000,  0.394561660000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 6    coordinates: [  0.743618120000000,  0.621660250000000,  0.894561660000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 7    coordinates: [  0.545501710000000,  0.883524630000000,  0.150944470000000 ]    mass: 208.980400    reduced_to: 7  - symbol: Bi # 8    coordinates: [  0.545501710000000,  0.883524630000000,  0.650944470000000 ]    mass: 208.980400    reduced_to: 7  - symbol: Bi # 9    coordinates: [  0.454498240000000,  0.883524550000000,  0.349055565000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 10    coordinates: [  0.454498240000000,  0.883524550000000,  0.849055565000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 11    coordinates: [  0.256381890000000,  0.621660240000000,  0.105438350000000 ]    mass: 208.980400    reduced_to: 3  - symbol: Bi # 12    coordinates: [  0.256381890000000,  0.621660240000000,  0.605438350000000 ]    mass: 208.980400    reduced_to: 3  - symbol: Bi # 13    coordinates: [  0.243618120000000,  0.121660250000000,  0.394561660000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 14    coordinates: [  0.243618120000000,  0.121660250000000,  0.894561660000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 15    coordinates: [  0.045501710000000,  0.383524630000000,  0.150944470000000 ]    mass: 208.980400    reduced_to: 7  - symbol: Bi # 16    coordinates: [  0.045501710000000,  0.383524630000000,  0.650944470000000 ]    mass: 208.980400    reduced_to: 7  - symbol: Hf # 17    coordinates: [  0.250057690000000,  0.127447570000000,  0.125276890000000 ]    mass: 178.490000    reduced_to: 17  - symbol: Hf # 18    coordinates: [  0.250057690000000,  0.127447570000000,  0.625276890000000 ]    mass: 178.490000    reduced_to: 17  - symbol: Hf # 19    coordinates: [  0.500494770000000,  0.377735920000000,  0.375218070000000 ]    mass: 178.490000    reduced_to: 19  - symbol: Hf # 20    coordinates: [  0.500494770000000,  0.377735920000000,  0.875218070000000 ]    mass: 178.490000    reduced_to: 19  - symbol: Hf # 21    coordinates: [  0.499505220000000,  0.377735950000000,  0.124781930000000 ]    mass: 178.490000    reduced_to: 21  - symbol: Hf # 22    coordinates: [  0.499505220000000,  0.377735950000000,  0.624781930000000 ]    mass: 178.490000    reduced_to: 21  - symbol: Hf # 23    coordinates: [  0.749942310000000,  0.127447570000000,  0.374723110000000 ]    mass: 178.490000    reduced_to: 23  - symbol: Hf # 24    coordinates: [  0.749942310000000,  0.127447570000000,  0.874723110000000 ]    mass: 178.490000    reduced_to: 23  - symbol: Hf # 25    coordinates: [  0.750057690000000,  0.627447570000000,  0.125276890000000 ]    mass: 178.490000    reduced_to: 17  - symbol: Hf # 26    coordinates: [  0.750057690000000,  0.627447570000000,  0.625276890000000 ]    mass: 178.490000    reduced_to: 17  - symbol: Hf # 27    coordinates: [  0.000494770000000,  0.877735920000000,  0.375218070000000 ]    mass: 178.490000    reduced_to: 19  - symbol: Hf # 28    coordinates: [  0.000494770000000,  0.877735920000000,  0.875218070000000 ]    mass: 178.490000    reduced_to: 19  - symbol: Hf # 29    coordinates: [  0.999505220000000,  0.877735950000000,  0.124781930000000 ]    mass: 178.490000    reduced_to: 21  - symbol: Hf # 30    coordinates: [  0.999505220000000,  0.877735950000000,  0.624781930000000 ]    mass: 178.490000    reduced_to: 21  - symbol: Hf # 31    coordinates: [  0.249942310000000,  0.627447570000000,  0.374723110000000 ]    mass: 178.490000    reduced_to: 23  - symbol: Hf # 32    coordinates: [  0.249942310000000,  0.627447570000000,  0.874723110000000 ]    mass: 178.490000    reduced_to: 23  - symbol: O  # 33    coordinates: [  0.000000000000000,  0.188496010000000,  0.499999940000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.000000000000000,  0.188496010000000,  0.999999940000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.999999990000000,  0.502588340000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.999999990000000,  0.502588340000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.786935030000000,  0.997080070000000,  0.294785040000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.786935030000000,  0.997080070000000,  0.794785040000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.319522580000000,  0.239656800000000,  0.055345270000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.319522580000000,  0.239656800000000,  0.555345270000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.802632770000000,  0.008098510000000,  0.007845680000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.802632770000000,  0.008098510000000,  0.507845680000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.291169810000000,  0.265525210000000,  0.235823525000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.291169810000000,  0.265525210000000,  0.735823525000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.500000010000000,  0.037741150000000,  0.249999970000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.500000010000000,  0.037741150000000,  0.749999970000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.499999980000000,  0.467442280000000,  0.249999995000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.499999980000000,  0.467442280000000,  0.749999995000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.999999990000000,  0.252591860000000,  0.250000005000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.999999990000000,  0.252591860000000,  0.750000005000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.708830170000000,  0.265525240000000,  0.264176480000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.708830170000000,  0.265525240000000,  0.764176480000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.697367280000000,  0.508098470000000,  0.492154340000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.697367280000000,  0.508098470000000,  0.992154340000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.680477410000000,  0.239656770000000,  0.444654730000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.680477410000000,  0.239656770000000,  0.944654730000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.713065000000000,  0.497080080000000,  0.205214980000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.713065000000000,  0.497080080000000,  0.705214980000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.000000000000000,  0.816682530000000,  0.000000005000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.000000000000000,  0.816682530000000,  0.500000005000000 ]    mass: 15.999400    reduced_to: 59  - 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symbol: O  # 69    coordinates: [  0.302632770000000,  0.508098510000000,  0.007845680000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 70    coordinates: [  0.302632770000000,  0.508098510000000,  0.507845680000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 71    coordinates: [  0.791169810000000,  0.765525210000000,  0.235823525000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 72    coordinates: [  0.791169810000000,  0.765525210000000,  0.735823525000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 73    coordinates: [  0.000000010000000,  0.537741150000000,  0.249999970000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 74    coordinates: [  0.000000010000000,  0.537741150000000,  0.749999970000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 75    coordinates: [  0.999999980000000,  0.967442280000000,  0.249999995000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 76    coordinates: [  0.999999980000000,  0.967442280000000,  0.749999995000000 ]    mass: 15.999400    reduced_to: 47  - 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