# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2f46d9d2-75a8-4622-add6-a897042e4015/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 Ag3BO3 / R-3c (167) / materials id 561550](https://mdr.nims.go.jp/datasets/d39db752-7728-411f-947f-3260962c2988)

## 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: "R-3c"  number: 167  Hall_symbol: "-R 3 2\"c"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:  - [     4.969890840000005,     2.869367803333331,     4.300839379999996 ] # a  - [    -4.969890829999994,     2.869367803333331,     4.300839379999996 ] # b  - [    -0.000000009999995,    -5.738735606666669,     4.300839379999996 ] # c  points:  - symbol: Ag # 1    coordinates: [  0.370279160000000,  0.874682300000001,  0.389624550000000 ]    mass: 107.868200  - symbol: Ag # 2    coordinates: [  0.889624540000000,  0.374682300000001,  0.870279150000000 ]    mass: 107.868200  - symbol: Ag # 3    coordinates: [  0.870279150000000,  0.889624550000001,  0.374682290000000 ]    mass: 107.868200  - symbol: Ag # 4    coordinates: [  0.610375460000000,  0.629720840000000,  0.125317710000000 ]    mass: 107.868200  - symbol: Ag # 5    coordinates: [  0.625317710000000,  0.129720830000003,  0.110375460000000 ]    mass: 107.868200  - symbol: Ag # 6    coordinates: [  0.874682290000000,  0.389624560000001,  0.370279160000000 ]    mass: 107.868200  - symbol: Ag # 7    coordinates: [  0.125317710000000,  0.610375450000000,  0.629720850000000 ]    mass: 107.868200  - symbol: Ag # 8    coordinates: [  0.629720850000000,  0.125317700000000,  0.610375460000000 ]    mass: 107.868200  - symbol: Ag # 9    coordinates: [  0.110375460000000,  0.625317700000003,  0.129720840000000 ]    mass: 107.868200  - symbol: Ag # 10    coordinates: [  0.374682290000000,  0.870279160000001,  0.889624540000000 ]    mass: 107.868200  - symbol: Ag # 11    coordinates: [  0.129720840000000,  0.110375450000003,  0.625317710000000 ]    mass: 107.868200  - symbol: Ag # 12    coordinates: [  0.389624550000000,  0.370279170000001,  0.874682290000000 ]    mass: 107.868200  - symbol: B  # 13    coordinates: [  0.626017630000000,  0.626017640000001,  0.626017630000000 ]    mass: 10.811000  - symbol: B  # 14    coordinates: [  0.373982360000000,  0.373982370000000,  0.373982360000000 ]    mass: 10.811000  - symbol: B  # 15    coordinates: [  0.126017630000000,  0.126017640000002,  0.126017630000000 ]    mass: 10.811000  - symbol: B  # 16    coordinates: [  0.873982360000000,  0.873982370000002,  0.873982360000000 ]    mass: 10.811000  - symbol: O  # 17    coordinates: [  0.980150070000000,  0.138190590000000,  0.257103310000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.257103310000000,  0.980150070000000,  0.138190590000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.757103300000000,  0.638190580000001,  0.480150070000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.242896690000000,  0.361809420000000,  0.519849930000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.742896700000000,  0.019849930000000,  0.861809420000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.519849930000000,  0.242896690000000,  0.361809420000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.480150070000000,  0.757103300000001,  0.638190580000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.861809420000000,  0.742896700000001,  0.019849930000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.361809420000000,  0.519849930000000,  0.242896690000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.019849930000000,  0.861809420000000,  0.742896700000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.638190580000000,  0.480150070000001,  0.757103300000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.138190590000000,  0.257103310000000,  0.980150070000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.100605831516217,     0.058084803896531,     0.077504250654749 ] # a*  - [    -0.100605831516217,     0.058084804247152,     0.077504250654749 ] # b*  - [     0.000000000000000,    -0.116169608143683,     0.077504250654749 ] # c*unit_cell:  lattice:  - [     9.939781670000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.969890820000000,     8.608103410000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.902518140000000 ] # c  points:  - symbol: Ag # 1    coordinates: [  0.158750490000000,  0.821904120000000,  0.211528670000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 2    coordinates: [  0.511429210000000,  0.507916180000000,  0.378195330000000 ]    mass: 107.868200    reduced_to: 2  - symbol: Ag # 3    coordinates: [  0.492083820000000,  0.003513040000000,  0.378195330000000 ]    mass: 107.868200    reduced_to: 3  - symbol: Ag # 4    coordinates: [  0.488570790000000,  0.996486960000000,  0.121804670000000 ]    mass: 107.868200    reduced_to: 4  - symbol: Ag # 5    coordinates: [  0.670179710000000,  0.844762540000000,  0.955138000000000 ]    mass: 107.868200    reduced_to: 5  - symbol: Ag # 6    coordinates: [  0.663153620000000,  0.841249510000000,  0.211528670000000 ]    mass: 107.868200    reduced_to: 6  - symbol: Ag # 7    coordinates: [  0.003513040000000,  0.492083820000000,  0.121804670000000 ]    mass: 107.868200    reduced_to: 7  - symbol: Ag # 8    coordinates: [  0.507916180000000,  0.511429210000000,  0.121804670000000 ]    mass: 107.868200    reduced_to: 8  - symbol: Ag # 9    coordinates: [  0.155237460000000,  0.825417160000000,  0.955138000000000 ]    mass: 107.868200    reduced_to: 9  - symbol: Ag # 10    coordinates: [  0.996486960000000,  0.488570790000000,  0.378195330000000 ]    mass: 107.868200    reduced_to: 10  - symbol: Ag # 11    coordinates: [  0.174582840000000,  0.329820290000000,  0.955138000000000 ]    mass: 107.868200    reduced_to: 11  - symbol: Ag # 12    coordinates: [  0.178095880000000,  0.336846380000000,  0.211528670000000 ]    mass: 107.868200    reduced_to: 12  - symbol: Ag # 13    coordinates: [  0.825417160000000,  0.155237460000000,  0.544862000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 14    coordinates: [  0.178095880000000,  0.841249510000000,  0.711528670000000 ]    mass: 107.868200    reduced_to: 2  - symbol: Ag # 15    coordinates: [  0.158750490000000,  0.336846380000000,  0.711528670000000 ]    mass: 107.868200    reduced_to: 3  - symbol: Ag # 16    coordinates: [  0.155237460000000,  0.329820290000000,  0.455138000000000 ]    mass: 107.868200    reduced_to: 4  - symbol: Ag # 17    coordinates: [  0.336846380000000,  0.178095880000000,  0.288471330000000 ]    mass: 107.868200    reduced_to: 5  - symbol: Ag # 18    coordinates: [  0.329820290000000,  0.174582840000000,  0.544862000000000 ]    mass: 107.868200    reduced_to: 6  - symbol: Ag # 19    coordinates: [  0.670179710000000,  0.825417160000000,  0.455138000000000 ]    mass: 107.868200    reduced_to: 7  - symbol: Ag # 20    coordinates: [  0.174582840000000,  0.844762540000000,  0.455138000000000 ]    mass: 107.868200    reduced_to: 8  - symbol: Ag # 21    coordinates: [  0.821904120000000,  0.158750490000000,  0.288471330000000 ]    mass: 107.868200    reduced_to: 9  - symbol: Ag # 22    coordinates: [  0.663153620000000,  0.821904120000000,  0.711528670000000 ]    mass: 107.868200    reduced_to: 10  - symbol: Ag # 23    coordinates: [  0.841249510000000,  0.663153620000000,  0.288471330000000 ]    mass: 107.868200    reduced_to: 11  - symbol: Ag # 24    coordinates: [  0.844762540000000,  0.670179710000000,  0.544862000000000 ]    mass: 107.868200    reduced_to: 12  - symbol: Ag # 25    coordinates: [  0.492083820000000,  0.488570790000000,  0.878195330000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 26    coordinates: [  0.844762540000000,  0.174582840000000,  0.044862000000000 ]    mass: 107.868200    reduced_to: 2  - symbol: Ag # 27    coordinates: [  0.825417160000000,  0.670179710000000,  0.044862000000000 ]    mass: 107.868200    reduced_to: 3  - symbol: Ag # 28    coordinates: [  0.821904120000000,  0.663153620000000,  0.788471330000000 ]    mass: 107.868200    reduced_to: 4  - symbol: Ag # 29    coordinates: [  0.003513040000000,  0.511429210000000,  0.621804670000000 ]    mass: 107.868200    reduced_to: 5  - symbol: Ag # 30    coordinates: [  0.996486960000000,  0.507916180000000,  0.878195330000000 ]    mass: 107.868200    reduced_to: 6  - symbol: Ag # 31    coordinates: [  0.336846380000000,  0.158750490000000,  0.788471330000000 ]    mass: 107.868200    reduced_to: 7  - symbol: Ag # 32    coordinates: [  0.841249510000000,  0.178095880000000,  0.788471330000000 ]    mass: 107.868200    reduced_to: 8  - symbol: Ag # 33    coordinates: [  0.488570790000000,  0.492083820000000,  0.621804670000000 ]    mass: 107.868200    reduced_to: 9  - symbol: Ag # 34    coordinates: [  0.329820290000000,  0.155237460000000,  0.044862000000000 ]    mass: 107.868200    reduced_to: 10  - symbol: Ag # 35    coordinates: [  0.507916180000000,  0.996486960000000,  0.621804670000000 ]    mass: 107.868200    reduced_to: 11  - symbol: Ag # 36    coordinates: [  0.511429210000000,  0.003513040000000,  0.878195330000000 ]    mass: 107.868200    reduced_to: 12  - symbol: B  # 37    coordinates: [  0.333333330000000,  0.666666670000000,  0.292684300000000 ]    mass: 10.811000    reduced_to: 37  - symbol: B  # 38    coordinates: [  0.333333330000000,  0.666666670000000,  0.040649030000000 ]    mass: 10.811000    reduced_to: 38  - symbol: B  # 39    coordinates: [  0.333333330000000,  0.666666670000000,  0.792684300000000 ]    mass: 10.811000    reduced_to: 39  - symbol: B  # 40    coordinates: [  0.333333330000000,  0.666666670000000,  0.540649030000000 ]    mass: 10.811000    reduced_to: 40  - symbol: B  # 41    coordinates: [  0.000000000000000,  0.000000000000000,  0.626017640000000 ]    mass: 10.811000    reduced_to: 37  - symbol: B  # 42    coordinates: [  0.000000000000000,  0.000000000000000,  0.373982360000000 ]    mass: 10.811000    reduced_to: 38  - symbol: B  # 43    coordinates: [  0.000000000000000,  0.000000000000000,  0.126017640000000 ]    mass: 10.811000    reduced_to: 39  - symbol: B  # 44    coordinates: [  0.000000000000000,  0.000000000000000,  0.873982360000000 ]    mass: 10.811000    reduced_to: 40  - symbol: B  # 45    coordinates: [  0.666666670000000,  0.333333330000000,  0.959350970000000 ]    mass: 10.811000    reduced_to: 37  - symbol: B  # 46    coordinates: [  0.666666670000000,  0.333333330000000,  0.707315700000000 ]    mass: 10.811000    reduced_to: 38  - symbol: B  # 47    coordinates: [  0.666666670000000,  0.333333330000000,  0.459350970000000 ]    mass: 10.811000    reduced_to: 39  - symbol: B  # 48    coordinates: [  0.666666670000000,  0.333333330000000,  0.207315700000000 ]    mass: 10.811000    reduced_to: 40  - symbol: O  # 49    coordinates: [  0.855002080000000,  0.868044680000000,  0.125147990000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.131955320000000,  0.986957400000000,  0.125147990000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.465288650000000,  0.811664580000000,  0.291814650000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.201378010000000,  0.521668750000000,  0.041518680000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.534711350000000,  0.346375930000000,  0.208185350000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.478331250000000,  0.679709260000000,  0.041518680000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.188335420000000,  0.653624070000000,  0.291814650000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.653624070000000,  0.188335420000000,  0.208185350000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.320290740000000,  0.798621990000000,  0.041518680000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.811664580000000,  0.465288650000000,  0.208185350000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.346375930000000,  0.534711350000000,  0.291814650000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.013042600000000,  0.144997920000000,  0.125147990000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.521668750000000,  0.201378010000000,  0.458481320000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 62    coordinates: [  0.798621990000000,  0.320290740000000,  0.458481320000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 63    coordinates: [  0.131955320000000,  0.144997920000000,  0.625147990000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 64    coordinates: [  0.868044680000000,  0.855002080000000,  0.374852010000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 65    coordinates: [  0.201378010000000,  0.679709260000000,  0.541518680000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 66    coordinates: [  0.144997920000000,  0.013042600000000,  0.374852010000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 67    coordinates: [  0.855002080000000,  0.986957400000000,  0.625147990000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 68    coordinates: [  0.320290740000000,  0.521668750000000,  0.541518680000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 69    coordinates: [  0.986957400000000,  0.131955320000000,  0.374852010000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 70    coordinates: [  0.478331250000000,  0.798621990000000,  0.541518680000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 71    coordinates: [  0.013042600000000,  0.868044680000000,  0.625147990000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 72    coordinates: [  0.679709260000000,  0.478331250000000,  0.458481320000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 73    coordinates: [  0.188335420000000,  0.534711350000000,  0.791814650000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 74    coordinates: [  0.465288650000000,  0.653624070000000,  0.791814650000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 75    coordinates: [  0.798621990000000,  0.478331250000000,  0.958481320000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 76    coordinates: [  0.534711350000000,  0.188335420000000,  0.708185350000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 77    coordinates: [  0.868044680000000,  0.013042600000000,  0.874852010000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 78    coordinates: [  0.811664580000000,  0.346375930000000,  0.708185350000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 79    coordinates: [  0.521668750000000,  0.320290740000000,  0.958481320000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 80    coordinates: [  0.986957400000000,  0.855002080000000,  0.874852010000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 81    coordinates: [  0.653624070000000,  0.465288650000000,  0.708185350000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 82    coordinates: [  0.144997920000000,  0.131955320000000,  0.874852010000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 83    coordinates: [  0.679709260000000,  0.201378010000000,  0.958481320000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 84    coordinates: [  0.346375930000000,  0.811664580000000,  0.791814650000000 ]    mass: 15.999400    reduced_to: 60supercell:  lattice:  - [     9.939781670000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.969890820000000,     8.608103410000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.902518140000000 ] # c  points:  - symbol: Ag # 1    coordinates: [  0.158750490000000,  0.821904120000000,  0.211528670000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 2    coordinates: [  0.511429210000000,  0.507916180000000,  0.378195330000000 ]    mass: 107.868200    reduced_to: 2  - symbol: Ag # 3    coordinates: [  0.492083820000000,  0.003513040000000,  0.378195330000000 ]    mass: 107.868200    reduced_to: 3  - symbol: Ag # 4    coordinates: [  0.488570790000000,  0.996486960000000,  0.121804670000000 ]    mass: 107.868200    reduced_to: 4  - symbol: Ag # 5    coordinates: [  0.670179710000000,  0.844762540000000,  0.955138000000000 ]    mass: 107.868200    reduced_to: 5  - symbol: Ag # 6    coordinates: [  0.663153620000000,  0.841249510000000,  0.211528670000000 ]    mass: 107.868200    reduced_to: 6  - symbol: Ag # 7    coordinates: [  0.003513040000000,  0.492083820000000,  0.121804670000000 ]    mass: 107.868200    reduced_to: 7  - symbol: Ag # 8    coordinates: [  0.507916180000000,  0.511429210000000,  0.121804670000000 ]    mass: 107.868200    reduced_to: 8  - symbol: Ag # 9    coordinates: [  0.155237460000000,  0.825417160000000,  0.955138000000000 ]    mass: 107.868200    reduced_to: 9  - symbol: Ag # 10    coordinates: [  0.996486960000000,  0.488570790000000,  0.378195330000000 ]    mass: 107.868200    reduced_to: 10  - symbol: Ag # 11    coordinates: [  0.174582840000000,  0.329820290000000,  0.955138000000000 ]    mass: 107.868200    reduced_to: 11  - symbol: Ag # 12    coordinates: [  0.178095880000000,  0.336846380000000,  0.211528670000000 ]    mass: 107.868200    reduced_to: 12  - symbol: Ag # 13    coordinates: [  0.825417160000000,  0.155237460000000,  0.544862000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 14    coordinates: [  0.178095880000000,  0.841249510000000,  0.711528670000000 ]    mass: 107.868200    reduced_to: 2  - symbol: Ag # 15    coordinates: [  0.158750490000000,  0.336846380000000,  0.711528670000000 ]    mass: 107.868200    reduced_to: 3  - 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