# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c8b27ba7-265c-493d-98e2-09ae9343be9a/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 Ba2TiOF6 / Cc (9) / materials id 561256](https://mdr.nims.go.jp/datasets/9046cead-11cf-4893-b86f-d2845cd8099a)

## 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: "Cc"  number: 9  Hall_symbol: "C -2yc"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:  - [     5.692631450000000,    -4.640337530000000,    -0.012272315000000 ] # a  - [     5.692631450000000,     4.640337530000000,    -0.012272315000000 ] # b  - [    -4.290125190000000,     0.000000000000000,     5.784077800000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.582435600000000,  0.822983480000000,  0.155932640000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.173524640000000,  0.825560120000000,  0.501859710000000 ]    mass: 137.327000  - symbol: Ba # 3    coordinates: [  0.825560120000000,  0.173524640000000,  0.001859710000000 ]    mass: 137.327000  - symbol: Ba # 4    coordinates: [  0.822983480000000,  0.582435600000000,  0.655932640000000 ]    mass: 137.327000  - symbol: Ti # 5    coordinates: [  0.331562380000000,  0.319575960000000,  0.088027430000000 ]    mass: 47.867000  - symbol: Ti # 6    coordinates: [  0.319575960000000,  0.331562380000000,  0.588027430000000 ]    mass: 47.867000  - symbol: O  # 7    coordinates: [  0.266733210000000,  0.394414850000000,  0.361533780000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.394414850000000,  0.266733210000000,  0.861533780000000 ]    mass: 15.999400  - symbol: F  # 9    coordinates: [  0.926909170000000,  0.845029590000000,  0.108956280000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.602294200000000,  0.429348280000000,  0.765868020000000 ]    mass: 18.998403  - symbol: F  # 11    coordinates: [  0.055324700000000,  0.392742380000000,  0.944534940000000 ]    mass: 18.998403  - symbol: F  # 12    coordinates: [  0.238257490000000,  0.604411730000000,  0.766186220000000 ]    mass: 18.998403  - symbol: F  # 13    coordinates: [  0.239019090000000,  0.048162370000000,  0.978970230000000 ]    mass: 18.998403  - symbol: F  # 14    coordinates: [  0.847486360000000,  0.556024440000000,  0.285030740000000 ]    mass: 18.998403  - symbol: F  # 15    coordinates: [  0.556024440000000,  0.847486360000000,  0.785030740000000 ]    mass: 18.998403  - symbol: F  # 16    coordinates: [  0.392742380000000,  0.055324700000000,  0.444534940000000 ]    mass: 18.998403  - symbol: F  # 17    coordinates: [  0.604411730000000,  0.238257490000000,  0.266186220000000 ]    mass: 18.998403  - symbol: F  # 18    coordinates: [  0.429348280000000,  0.602294200000000,  0.265868020000000 ]    mass: 18.998403  - symbol: F  # 19    coordinates: [  0.845029590000000,  0.926909170000000,  0.608956280000000 ]    mass: 18.998403  - symbol: F  # 20    coordinates: [  0.048162370000000,  0.239019090000000,  0.478970230000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [     0.087973512131934,    -0.107750782516892,     0.065251089888518 ] # a*  - [     0.087973512131934,     0.107750782516892,     0.065251089888518 ] # b*  - [     0.000373314014739,     0.000000000000000,     0.173165299377268 ] # c*unit_cell:  lattice:  - [    11.385262900000001,     0.000000000000000,    -0.024544630000000 ] # a  - [     0.000000000000000,     9.280675060000000,     0.000000000000000 ] # b  - [    -4.290125190000000,     0.000000000000000,     5.784077800000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.202709540000000,  0.620273940000000,  0.155932640000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.999542380000000,  0.826017740000000,  0.501859710000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.999542380000000,  0.173982260000000,  0.001859710000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.202709540000000,  0.379726060000000,  0.655932640000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 5    coordinates: [  0.702709540000000,  0.120273940000000,  0.155932640000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 6    coordinates: [  0.499542380000000,  0.326017740000000,  0.501859710000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 7    coordinates: [  0.499542380000000,  0.673982260000000,  0.001859710000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 8    coordinates: [  0.702709540000000,  0.879726060000000,  0.655932640000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ti # 9    coordinates: [  0.825569170000000,  0.494006790000000,  0.088027430000000 ]    mass: 47.867000    reduced_to: 9  - symbol: Ti # 10    coordinates: [  0.825569170000000,  0.505993210000000,  0.588027430000000 ]    mass: 47.867000    reduced_to: 10  - symbol: Ti # 11    coordinates: [  0.325569170000000,  0.994006790000000,  0.088027430000000 ]    mass: 47.867000    reduced_to: 9  - symbol: Ti # 12    coordinates: [  0.325569170000000,  0.005993210000000,  0.588027430000000 ]    mass: 47.867000    reduced_to: 10  - symbol: O  # 13    coordinates: [  0.830574030000000,  0.563840820000000,  0.361533780000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.830574030000000,  0.436159180000000,  0.861533780000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.330574030000000,  0.063840820000000,  0.361533780000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.330574030000000,  0.936159180000000,  0.861533780000000 ]    mass: 15.999400    reduced_to: 14  - symbol: F  # 17    coordinates: [  0.385969380000000,  0.459060210000000,  0.108956280000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.015821240000000,  0.413527040000000,  0.765868020000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.724033540000000,  0.668708840000000,  0.944534940000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.921334610000000,  0.683077120000000,  0.766186220000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 21    coordinates: [  0.643590730000000,  0.404571640000000,  0.978970230000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.201755400000000,  0.354269040000000,  0.285030740000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.201755400000000,  0.645730960000000,  0.785030740000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.724033540000000,  0.331291160000000,  0.444534940000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 25    coordinates: [  0.921334610000000,  0.316922880000000,  0.266186220000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.015821240000000,  0.586472960000000,  0.265868020000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 27    coordinates: [  0.385969380000000,  0.540939790000000,  0.608956280000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 28    coordinates: [  0.643590730000000,  0.595428360000000,  0.478970230000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 29    coordinates: [  0.885969380000000,  0.959060210000000,  0.108956280000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 30    coordinates: [  0.515821240000000,  0.913527040000000,  0.765868020000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 31    coordinates: [  0.224033540000000,  0.168708840000000,  0.944534940000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 32    coordinates: [  0.421334610000000,  0.183077120000000,  0.766186220000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 33    coordinates: [  0.143590730000000,  0.904571640000000,  0.978970230000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 34    coordinates: [  0.701755400000000,  0.854269040000000,  0.285030740000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 35    coordinates: [  0.701755400000000,  0.145730960000000,  0.785030740000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 36    coordinates: [  0.224033540000000,  0.831291160000000,  0.444534940000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 37    coordinates: [  0.421334610000000,  0.816922880000000,  0.266186220000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 38    coordinates: [  0.515821240000000,  0.086472960000000,  0.265868020000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 39    coordinates: [  0.885969380000000,  0.040939790000000,  0.608956280000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 40    coordinates: [  0.143590730000000,  0.095428360000000,  0.478970230000000 ]    mass: 18.998403    reduced_to: 28supercell:  lattice:  - [    11.385262900000001,     0.000000000000000,    -0.024544630000000 ] # a  - [     0.000000000000000,     9.280675060000000,     0.000000000000000 ] # b  - [    -8.580250380000001,     0.000000000000000,    11.568155600000001 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.202709540000000,  0.620273940000000,  0.077966320000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.202709540000000,  0.620273940000000,  0.577966320000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 3    coordinates: [  0.999542380000000,  0.826017740000000,  0.250929855000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.999542380000000,  0.826017740000000,  0.750929855000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 5    coordinates: [  0.999542380000000,  0.173982260000000,  0.000929855000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.999542380000000,  0.173982260000000,  0.500929855000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 7    coordinates: [  0.202709540000000,  0.379726060000000,  0.327966320000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 8    coordinates: [  0.202709540000000,  0.379726060000000,  0.827966320000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 9    coordinates: [  0.702709540000000,  0.120273940000000,  0.077966320000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 10    coordinates: [  0.702709540000000,  0.120273940000000,  0.577966320000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 11    coordinates: [  0.499542380000000,  0.326017740000000,  0.250929855000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 12    coordinates: [  0.499542380000000,  0.326017740000000,  0.750929855000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 13    coordinates: [  0.499542380000000,  0.673982260000000,  0.000929855000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 14    coordinates: [  0.499542380000000,  0.673982260000000,  0.500929855000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 15    coordinates: [  0.702709540000000,  0.879726060000000,  0.327966320000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 16    coordinates: [  0.702709540000000,  0.879726060000000,  0.827966320000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ti # 17    coordinates: [  0.825569170000000,  0.494006790000000,  0.044013715000000 ]    mass: 47.867000    reduced_to: 17  - symbol: Ti # 18    coordinates: [  0.825569170000000,  0.494006790000000,  0.544013715000000 ]    mass: 47.867000    reduced_to: 17  - symbol: Ti # 19    coordinates: [  0.825569170000000,  0.505993210000000,  0.294013715000000 ]    mass: 47.867000    reduced_to: 19  - symbol: Ti # 20    coordinates: [  0.825569170000000,  0.505993210000000,  0.794013715000000 ]    mass: 47.867000    reduced_to: 19  - symbol: Ti # 21    coordinates: [  0.325569170000000,  0.994006790000000,  0.044013715000000 ]    mass: 47.867000    reduced_to: 17  - symbol: Ti # 22    coordinates: [  0.325569170000000,  0.994006790000000,  0.544013715000000 ]    mass: 47.867000    reduced_to: 17  - symbol: Ti # 23    coordinates: [  0.325569170000000,  0.005993210000000,  0.294013715000000 ]    mass: 47.867000    reduced_to: 19  - symbol: Ti # 24    coordinates: [  0.325569170000000,  0.005993210000000,  0.794013715000000 ]    mass: 47.867000    reduced_to: 19  - symbol: O  # 25    coordinates: [  0.830574030000000,  0.563840820000000,  0.180766890000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.830574030000000,  0.563840820000000,  0.680766890000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.830574030000000,  0.436159180000000,  0.430766890000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.830574030000000,  0.436159180000000,  0.930766890000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.330574030000000,  0.063840820000000,  0.180766890000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 30    coordinates: [  0.330574030000000,  0.063840820000000,  0.680766890000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 31    coordinates: [  0.330574030000000,  0.936159180000000,  0.430766890000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 32    coordinates: [  0.330574030000000,  0.936159180000000,  0.930766890000000 ]    mass: 15.999400    reduced_to: 27  - symbol: F  # 33    coordinates: [  0.385969380000000,  0.459060210000000,  0.054478140000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.385969380000000,  0.459060210000000,  0.554478140000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 35    coordinates: [  0.015821240000000,  0.413527040000000,  0.382934010000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 36    coordinates: [  0.015821240000000,  0.413527040000000,  0.882934010000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 37    coordinates: [  0.724033540000000,  0.668708840000000,  0.472267470000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.724033540000000,  0.668708840000000,  0.972267470000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 39    coordinates: [  0.921334610000000,  0.683077120000000,  0.383093110000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 40    coordinates: [  0.921334610000000,  0.683077120000000,  0.883093110000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 41    coordinates: [  0.643590730000000,  0.404571640000000,  0.489485115000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 42    coordinates: [  0.643590730000000,  0.404571640000000,  0.989485115000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 43    coordinates: [  0.201755400000000,  0.354269040000000,  0.142515370000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 44    coordinates: [  0.201755400000000,  0.354269040000000,  0.642515370000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 45    coordinates: [  0.201755400000000,  0.645730960000000,  0.392515370000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 46    coordinates: [  0.201755400000000,  0.645730960000000,  0.892515370000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 47    coordinates: [  0.724033540000000,  0.331291160000000,  0.222267470000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 48    coordinates: [  0.724033540000000,  0.331291160000000,  0.722267470000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 49    coordinates: [  0.921334610000000,  0.316922880000000,  0.133093110000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 50    coordinates: [  0.921334610000000,  0.316922880000000,  0.633093110000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 51    coordinates: [  0.015821240000000,  0.586472960000000,  0.132934010000000 ]    mass: 18.998403    reduced_to: 51  - symbol: F  # 52    coordinates: [  0.015821240000000,  0.586472960000000,  0.632934010000000 ]    mass: 18.998403    reduced_to: 51  - symbol: F  # 53    coordinates: [  0.385969380000000,  0.540939790000000,  0.304478140000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 54    coordinates: [  0.385969380000000,  0.540939790000000,  0.804478140000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 55    coordinates: [  0.643590730000000,  0.595428360000000,  0.239485115000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 56    coordinates: [  0.643590730000000,  0.595428360000000,  0.739485115000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 57    coordinates: [  0.885969380000000,  0.959060210000000,  0.054478140000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 58    coordinates: [  0.885969380000000,  0.959060210000000,  0.554478140000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 59    coordinates: [  0.515821240000000,  0.913527040000000,  0.382934010000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 60    coordinates: [  0.515821240000000,  0.913527040000000,  0.882934010000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 61    coordinates: [  0.224033540000000,  0.168708840000000,  0.472267470000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 62    coordinates: [  0.224033540000000,  0.168708840000000,  0.972267470000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 63    coordinates: [  0.421334610000000,  0.183077120000000,  0.383093110000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 64    coordinates: [  0.421334610000000,  0.183077120000000,  0.883093110000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 65    coordinates: [  0.143590730000000,  0.904571640000000,  0.489485115000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 66    coordinates: [  0.143590730000000,  0.904571640000000,  0.989485115000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 67    coordinates: [  0.701755400000000,  0.854269040000000,  0.142515370000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 68    coordinates: [  0.701755400000000,  0.854269040000000,  0.642515370000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 69    coordinates: [  0.701755400000000,  0.145730960000000,  0.392515370000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 70    coordinates: [  0.701755400000000,  0.145730960000000,  0.892515370000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 71    coordinates: [  0.224033540000000,  0.831291160000000,  0.222267470000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 72    coordinates: [  0.224033540000000,  0.831291160000000,  0.722267470000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 73    coordinates: [  0.421334610000000,  0.816922880000000,  0.133093110000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 74    coordinates: [  0.421334610000000,  0.816922880000000,  0.633093110000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 75    coordinates: [  0.515821240000000,  0.086472960000000,  0.132934010000000 ]    mass: 18.998403    reduced_to: 51  - symbol: F  # 76    coordinates: [  0.515821240000000,  0.086472960000000,  0.632934010000000 ]    mass: 18.998403    reduced_to: 51  - symbol: F  # 77    coordinates: [  0.885969380000000,  0.040939790000000,  0.304478140000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 78    coordinates: [  0.885969380000000,  0.040939790000000,  0.804478140000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 79    coordinates: [  0.143590730000000,  0.095428360000000,  0.239485115000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 80    coordinates: [  0.143590730000000,  0.095428360000000,  0.739485115000000 ]    mass: 18.998403    reduced_to: 55displacements:- atom:    1  displacement:    [   0.0099999767621822,  0.0000000000000000, -0.0000215581960463 ]  forces:  - [  -0.0636642800000000, -0.0029764900000000,  0.0088254500000000 ]  - 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