# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1515f9dc-6775-4769-82d6-5304830dc9f7/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 Sr3(BO3)2 / R-3c (167) / materials id 16432](https://mdr.nims.go.jp/datasets/6903b9dc-3866-42aa-ae52-2649588597f4)

## 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:  - [     4.513984326666670,     2.606150063333331,     4.144957536666662 ] # a  - [    -4.513984323333329,     2.606150063333331,     4.144957536666662 ] # b  - [    -0.000000003333329,    -5.212300126666669,     4.144957536666662 ] # c  points:  - symbol: B  # 1    coordinates: [  0.385001600000000,  0.385001610000000,  0.385001600000000 ]    mass: 10.811000  - symbol: B  # 2    coordinates: [  0.614998390000000,  0.614998400000001,  0.614998390000000 ]    mass: 10.811000  - symbol: B  # 3    coordinates: [  0.885001600000000,  0.885001610000002,  0.885001600000000 ]    mass: 10.811000  - symbol: B  # 4    coordinates: [  0.114998390000000,  0.114998400000002,  0.114998390000000 ]    mass: 10.811000  - symbol: O  # 5    coordinates: [  0.896312250000000,  0.726865550000001,  0.035374550000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.726865560000000,  0.035374540000001,  0.896312250000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.035374550000000,  0.896312240000000,  0.726865560000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.773134440000000,  0.603687760000001,  0.464625450000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.464625450000000,  0.773134450000001,  0.603687750000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.603687750000000,  0.464625460000001,  0.773134440000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.273134450000000,  0.964625460000000,  0.103687760000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.103687760000000,  0.273134460000000,  0.964625450000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.964625450000000,  0.103687770000000,  0.273134450000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.535374550000000,  0.226865540000000,  0.396312250000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.396312250000000,  0.535374540000000,  0.226865550000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.226865550000000,  0.396312240000000,  0.535374550000000 ]    mass: 15.999400  - symbol: Sr # 17    coordinates: [  0.104852880000000,  0.750000000000000,  0.395147110000000 ]    mass: 87.620000  - symbol: Sr # 18    coordinates: [  0.750000000000000,  0.395147110000000,  0.104852880000000 ]    mass: 87.620000  - symbol: Sr # 19    coordinates: [  0.395147110000000,  0.104852880000000,  0.750000000000000 ]    mass: 87.620000  - symbol: Sr # 20    coordinates: [  0.895147120000000,  0.250000000000001,  0.604852880000000 ]    mass: 87.620000  - symbol: Sr # 21    coordinates: [  0.250000000000000,  0.604852880000001,  0.895147120000000 ]    mass: 87.620000  - symbol: Sr # 22    coordinates: [  0.604852880000000,  0.895147120000001,  0.250000000000000 ]    mass: 87.620000  reciprocal_lattice: # without 2pi  - [     0.110766888850461,     0.063951293069012,     0.080418998357555 ] # a*  - [    -0.110766888850461,     0.063951293210686,     0.080418998357556 ] # b*  - [    -0.000000000000000,    -0.127902586279698,     0.080418998357555 ] # c*unit_cell:  lattice:  - [     9.027968650000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.513984320000000,     7.818450190000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.434872609999999 ] # c  points:  - symbol: B  # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.051668270000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.281665060000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.551668270000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.781665060000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.385001600000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.614998400000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.885001600000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.114998400000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.718334940000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 10    coordinates: [  0.666666670000000,  0.333333330000000,  0.948331730000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.218334940000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 12    coordinates: [  0.666666670000000,  0.333333330000000,  0.448331730000000 ]    mass: 10.811000    reduced_to: 4  - symbol: O  # 13    coordinates: [  0.676794800000000,  0.184142900000000,  0.219517450000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.507348110000000,  0.323205200000000,  0.219517450000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.815857100000000,  0.492651890000000,  0.219517450000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.492651890000000,  0.815857100000000,  0.280482550000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.184142900000000,  0.676794800000000,  0.280482550000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.323205200000000,  0.507348110000000,  0.280482550000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.159318560000000,  0.010128130000000,  0.113815890000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.989871870000000,  0.149190440000000,  0.113815890000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.850809560000000,  0.840681440000000,  0.113815890000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.482523770000000,  0.656538530000000,  0.052850780000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.343461470000000,  0.825985230000000,  0.052850780000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.174014770000000,  0.517476230000000,  0.052850780000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.343461470000000,  0.517476230000000,  0.552850780000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 26    coordinates: [  0.174014770000000,  0.656538530000000,  0.552850780000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 27    coordinates: [  0.482523770000000,  0.825985230000000,  0.552850780000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 28    coordinates: [  0.159318560000000,  0.149190440000000,  0.613815890000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 29    coordinates: [  0.850809560000000,  0.010128130000000,  0.613815890000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 30    coordinates: [  0.989871870000000,  0.840681440000000,  0.613815890000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 31    coordinates: [  0.825985230000000,  0.343461470000000,  0.447149220000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.656538530000000,  0.482523770000000,  0.447149220000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 33    coordinates: [  0.517476230000000,  0.174014770000000,  0.447149220000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 34    coordinates: [  0.149190440000000,  0.989871870000000,  0.386184110000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 35    coordinates: [  0.010128130000000,  0.159318560000000,  0.386184110000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 36    coordinates: [  0.840681440000000,  0.850809560000000,  0.386184110000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 37    coordinates: [  0.010128130000000,  0.850809560000000,  0.886184110000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.840681440000000,  0.989871870000000,  0.886184110000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 39    coordinates: [  0.149190440000000,  0.159318560000000,  0.886184110000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 40    coordinates: [  0.825985230000000,  0.482523770000000,  0.947149220000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 41    coordinates: [  0.517476230000000,  0.343461470000000,  0.947149220000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.656538530000000,  0.174014770000000,  0.947149220000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 43    coordinates: [  0.492651890000000,  0.676794800000000,  0.780482550000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 44    coordinates: [  0.323205200000000,  0.815857100000000,  0.780482550000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 45    coordinates: [  0.184142900000000,  0.507348110000000,  0.780482550000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.815857100000000,  0.323205200000000,  0.719517450000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 47    coordinates: [  0.676794800000000,  0.492651890000000,  0.719517450000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 48    coordinates: [  0.507348110000000,  0.184142900000000,  0.719517450000000 ]    mass: 15.999400    reduced_to: 24  - symbol: Sr # 49    coordinates: [  0.021519550000000,  0.688186220000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 49  - symbol: Sr # 50    coordinates: [  0.666666670000000,  0.978480450000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 50  - symbol: Sr # 51    coordinates: [  0.311813780000000,  0.333333330000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 51  - symbol: Sr # 52    coordinates: [  0.645147120000000,  0.645147120000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 52  - symbol: Sr # 53    coordinates: [  0.000000000000000,  0.354852880000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 53  - symbol: Sr # 54    coordinates: [  0.354852880000000,  0.000000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 54  - symbol: Sr # 55    coordinates: [  0.688186220000000,  0.021519550000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 49  - symbol: Sr # 56    coordinates: [  0.333333330000000,  0.311813780000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 50  - symbol: Sr # 57    coordinates: [  0.978480450000000,  0.666666670000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 51  - symbol: Sr # 58    coordinates: [  0.311813780000000,  0.978480450000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 52  - symbol: Sr # 59    coordinates: [  0.666666670000000,  0.688186220000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 53  - symbol: Sr # 60    coordinates: [  0.021519550000000,  0.333333330000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 54  - symbol: Sr # 61    coordinates: [  0.354852880000000,  0.354852880000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 49  - symbol: Sr # 62    coordinates: [  0.000000000000000,  0.645147120000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 50  - symbol: Sr # 63    coordinates: [  0.645147120000000,  0.000000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 51  - symbol: Sr # 64    coordinates: [  0.978480450000000,  0.311813780000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 52  - symbol: Sr # 65    coordinates: [  0.333333330000000,  0.021519550000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 53  - symbol: Sr # 66    coordinates: [  0.688186220000000,  0.666666670000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 54supercell:  lattice:  - [     9.027968650000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.513984320000000,     7.818450190000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.434872609999999 ] # c  points:  - symbol: B  # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.051668270000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.281665060000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.551668270000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.781665060000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.385001600000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.614998400000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.885001600000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.114998400000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.718334940000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 10    coordinates: [  0.666666670000000,  0.333333330000000,  0.948331730000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.218334940000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 12    coordinates: [  0.666666670000000,  0.333333330000000,  0.448331730000000 ]    mass: 10.811000    reduced_to: 4  - symbol: O  # 13    coordinates: [  0.676794800000000,  0.184142900000000,  0.219517450000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.507348110000000,  0.323205200000000,  0.219517450000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.815857100000000,  0.492651890000000,  0.219517450000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.492651890000000,  0.815857100000000,  0.280482550000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.184142900000000,  0.676794800000000,  0.280482550000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.323205200000000,  0.507348110000000,  0.280482550000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.159318560000000,  0.010128130000000,  0.113815890000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.989871870000000,  0.149190440000000,  0.113815890000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.850809560000000,  0.840681440000000,  0.113815890000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.482523770000000,  0.656538530000000,  0.052850780000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.343461470000000,  0.825985230000000,  0.052850780000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.174014770000000,  0.517476230000000,  0.052850780000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.343461470000000,  0.517476230000000,  0.552850780000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 26    coordinates: [  0.174014770000000,  0.656538530000000,  0.552850780000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 27    coordinates: [  0.482523770000000,  0.825985230000000,  0.552850780000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 28    coordinates: [  0.159318560000000,  0.149190440000000,  0.613815890000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 29    coordinates: [  0.850809560000000,  0.010128130000000,  0.613815890000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 30    coordinates: [  0.989871870000000,  0.840681440000000,  0.613815890000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 31    coordinates: [  0.825985230000000,  0.343461470000000,  0.447149220000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.656538530000000,  0.482523770000000,  0.447149220000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 33    coordinates: [  0.517476230000000,  0.174014770000000,  0.447149220000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 34    coordinates: [  0.149190440000000,  0.989871870000000,  0.386184110000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 35    coordinates: [  0.010128130000000,  0.159318560000000,  0.386184110000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 36    coordinates: [  0.840681440000000,  0.850809560000000,  0.386184110000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 37    coordinates: [  0.010128130000000,  0.850809560000000,  0.886184110000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.840681440000000,  0.989871870000000,  0.886184110000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 39    coordinates: [  0.149190440000000,  0.159318560000000,  0.886184110000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 40    coordinates: [  0.825985230000000,  0.482523770000000,  0.947149220000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 41    coordinates: [  0.517476230000000,  0.343461470000000,  0.947149220000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.656538530000000,  0.174014770000000,  0.947149220000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 43    coordinates: [  0.492651890000000,  0.676794800000000,  0.780482550000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 44    coordinates: [  0.323205200000000,  0.815857100000000,  0.780482550000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 45    coordinates: [  0.184142900000000,  0.507348110000000,  0.780482550000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.815857100000000,  0.323205200000000,  0.719517450000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 47    coordinates: [  0.676794800000000,  0.492651890000000,  0.719517450000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 48    coordinates: [  0.507348110000000,  0.184142900000000,  0.719517450000000 ]    mass: 15.999400    reduced_to: 24  - symbol: Sr # 49    coordinates: [  0.021519550000000,  0.688186220000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 49  - symbol: Sr # 50    coordinates: [  0.666666670000000,  0.978480450000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 50  - symbol: Sr # 51    coordinates: [  0.311813780000000,  0.333333330000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 51  - symbol: Sr # 52    coordinates: [  0.645147120000000,  0.645147120000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 52  - symbol: Sr # 53    coordinates: [  0.000000000000000,  0.354852880000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 53  - symbol: Sr # 54    coordinates: [  0.354852880000000,  0.000000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 54  - 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