# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ed6c1e20-1313-477e-a9ac-cfed5cea1d4c/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 YOF / R-3m (166) / materials id 3637](https://mdr.nims.go.jp/datasets/4252ef44-3fcd-4bb4-ae21-32e8923aedb6)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "R-3m"  number: 166  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:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     1.886559766666669,     1.089205786666666,     6.270324379999994 ] # a  - [    -1.886559763333331,     1.089205786666666,     6.270324379999994 ] # b  - [    -0.000000003333331,    -2.178411573333334,     6.270324379999994 ] # c  points:  - symbol: O  # 1    coordinates: [  0.378485010000000,  0.378485020000000,  0.378485010000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.621514990000000,  0.621515000000001,  0.621514990000000 ]    mass: 15.999400  - symbol: F  # 3    coordinates: [  0.869838000000000,  0.869837990000001,  0.869838000000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.130162000000000,  0.130162000000000,  0.130162000000000 ]    mass: 18.998403  - symbol: Y  # 5    coordinates: [  0.258720000000000,  0.258720000000001,  0.258720000000000 ]    mass: 88.905850  - symbol: Y  # 6    coordinates: [  0.741280000000000,  0.741279990000000,  0.741280000000000 ]    mass: 88.905850  reciprocal_lattice: # without 2pi  - [     0.265032685036617,     0.153016691854898,     0.053160460788367 ] # a*  - [    -0.265032685036617,     0.153016692665987,     0.053160460788367 ] # b*  - [    -0.000000000000000,    -0.306033384520885,     0.053160460788367 ] # c*unit_cell:  lattice:  - [     3.773119530000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.886559760000000,     3.267617360000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.810973140000002 ] # c  points:  - symbol: O  # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.045151680000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.288181660000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.378485010000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.621514990000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.711818340000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.954848320000000 ]    mass: 15.999400    reduced_to: 2  - symbol: F  # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.203171330000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.130162000000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.536504670000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 10    coordinates: [  0.666666670000000,  0.333333330000000,  0.463495330000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.869838000000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 12    coordinates: [  0.333333330000000,  0.666666670000000,  0.796828670000000 ]    mass: 18.998403    reduced_to: 8  - symbol: Y  # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.258720000000000 ]    mass: 88.905850    reduced_to: 13  - symbol: Y  # 14    coordinates: [  0.666666670000000,  0.333333330000000,  0.074613330000000 ]    mass: 88.905850    reduced_to: 14  - symbol: Y  # 15    coordinates: [  0.666666670000000,  0.333333330000000,  0.592053340000000 ]    mass: 88.905850    reduced_to: 13  - symbol: Y  # 16    coordinates: [  0.333333330000000,  0.666666670000000,  0.407946660000000 ]    mass: 88.905850    reduced_to: 14  - symbol: Y  # 17    coordinates: [  0.333333330000000,  0.666666670000000,  0.925386670000000 ]    mass: 88.905850    reduced_to: 13  - symbol: Y  # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.741280000000000 ]    mass: 88.905850    reduced_to: 14supercell:  lattice:  - [     7.546239060000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.773119520000000,     6.535234720000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.810973140000002 ] # c  points:  - symbol: O  # 1    coordinates: [  0.166666665000000,  0.333333335000000,  0.045151680000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.666666665000000,  0.333333335000000,  0.045151680000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.166666665000000,  0.833333335000000,  0.045151680000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.666666665000000,  0.833333335000000,  0.045151680000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.166666665000000,  0.333333335000000,  0.288181660000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.666666665000000,  0.333333335000000,  0.288181660000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.166666665000000,  0.833333335000000,  0.288181660000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 8    coordinates: [  0.666666665000000,  0.833333335000000,  0.288181660000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.378485010000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.378485010000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.378485010000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.378485010000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.621514990000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.621514990000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.621514990000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.621514990000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 17    coordinates: [  0.333333335000000,  0.166666665000000,  0.711818340000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.833333335000000,  0.166666665000000,  0.711818340000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 19    coordinates: [  0.333333335000000,  0.666666665000000,  0.711818340000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 20    coordinates: [  0.833333335000000,  0.666666665000000,  0.711818340000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 21    coordinates: [  0.333333335000000,  0.166666665000000,  0.954848320000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 22    coordinates: [  0.833333335000000,  0.166666665000000,  0.954848320000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 23    coordinates: [  0.333333335000000,  0.666666665000000,  0.954848320000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 24    coordinates: [  0.833333335000000,  0.666666665000000,  0.954848320000000 ]    mass: 15.999400    reduced_to: 5  - symbol: F  # 25    coordinates: [  0.333333335000000,  0.166666665000000,  0.203171330000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.833333335000000,  0.166666665000000,  0.203171330000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 27    coordinates: [  0.333333335000000,  0.666666665000000,  0.203171330000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 28    coordinates: [  0.833333335000000,  0.666666665000000,  0.203171330000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.130162000000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.500000000000000,  0.000000000000000,  0.130162000000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 31    coordinates: [  0.000000000000000,  0.500000000000000,  0.130162000000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.130162000000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 33    coordinates: [  0.166666665000000,  0.333333335000000,  0.536504670000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 34    coordinates: [  0.666666665000000,  0.333333335000000,  0.536504670000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 35    coordinates: [  0.166666665000000,  0.833333335000000,  0.536504670000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 36    coordinates: [  0.666666665000000,  0.833333335000000,  0.536504670000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 37    coordinates: [  0.333333335000000,  0.166666665000000,  0.463495330000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 38    coordinates: [  0.833333335000000,  0.166666665000000,  0.463495330000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 39    coordinates: [  0.333333335000000,  0.666666665000000,  0.463495330000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 40    coordinates: [  0.833333335000000,  0.666666665000000,  0.463495330000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 41    coordinates: [  0.000000000000000,  0.000000000000000,  0.869838000000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 42    coordinates: [  0.500000000000000,  0.000000000000000,  0.869838000000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 43    coordinates: [  0.000000000000000,  0.500000000000000,  0.869838000000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 44    coordinates: [  0.500000000000000,  0.500000000000000,  0.869838000000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 45    coordinates: [  0.166666665000000,  0.333333335000000,  0.796828670000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 46    coordinates: [  0.666666665000000,  0.333333335000000,  0.796828670000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 47    coordinates: [  0.166666665000000,  0.833333335000000,  0.796828670000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 48    coordinates: [  0.666666665000000,  0.833333335000000,  0.796828670000000 ]    mass: 18.998403    reduced_to: 29  - symbol: Y  # 49    coordinates: [  0.000000000000000,  0.000000000000000,  0.258720000000000 ]    mass: 88.905850    reduced_to: 49  - symbol: Y  # 50    coordinates: [  0.500000000000000,  0.000000000000000,  0.258720000000000 ]    mass: 88.905850    reduced_to: 49  - symbol: Y  # 51    coordinates: [  0.000000000000000,  0.500000000000000,  0.258720000000000 ]    mass: 88.905850    reduced_to: 49  - symbol: Y  # 52    coordinates: [  0.500000000000000,  0.500000000000000,  0.258720000000000 ]    mass: 88.905850    reduced_to: 49  - symbol: Y  # 53    coordinates: [  0.333333335000000,  0.166666665000000,  0.074613330000000 ]    mass: 88.905850    reduced_to: 53  - symbol: Y  # 54    coordinates: [  0.833333335000000,  0.166666665000000,  0.074613330000000 ]    mass: 88.905850    reduced_to: 53  - symbol: Y  # 55    coordinates: [  0.333333335000000,  0.666666665000000,  0.074613330000000 ]    mass: 88.905850    reduced_to: 53  - symbol: Y  # 56    coordinates: [  0.833333335000000,  0.666666665000000,  0.074613330000000 ]    mass: 88.905850    reduced_to: 53  - symbol: Y  # 57    coordinates: [  0.333333335000000,  0.166666665000000,  0.592053340000000 ]    mass: 88.905850    reduced_to: 49  - symbol: Y  # 58    coordinates: [  0.833333335000000,  0.166666665000000,  0.592053340000000 ]    mass: 88.905850    reduced_to: 49  - symbol: Y  # 59    coordinates: [  0.333333335000000,  0.666666665000000,  0.592053340000000 ]    mass: 88.905850    reduced_to: 49  - symbol: Y  # 60    coordinates: [  0.833333335000000,  0.666666665000000,  0.592053340000000 ]    mass: 88.905850    reduced_to: 49  - symbol: Y  # 61    coordinates: [  0.166666665000000,  0.333333335000000,  0.407946660000000 ]    mass: 88.905850    reduced_to: 53  - symbol: Y  # 62    coordinates: [  0.666666665000000,  0.333333335000000,  0.407946660000000 ]    mass: 88.905850    reduced_to: 53  - symbol: Y  # 63    coordinates: [  0.166666665000000,  0.833333335000000,  0.407946660000000 ]    mass: 88.905850    reduced_to: 53  - symbol: Y  # 64    coordinates: [  0.666666665000000,  0.833333335000000,  0.407946660000000 ]    mass: 88.905850    reduced_to: 53  - symbol: Y  # 65    coordinates: [  0.166666665000000,  0.333333335000000,  0.925386670000000 ]    mass: 88.905850    reduced_to: 49  - symbol: Y  # 66    coordinates: [  0.666666665000000,  0.333333335000000,  0.925386670000000 ]    mass: 88.905850    reduced_to: 49  - symbol: Y  # 67    coordinates: [  0.166666665000000,  0.833333335000000,  0.925386670000000 ]    mass: 88.905850    reduced_to: 49  - symbol: Y  # 68    coordinates: [  0.666666665000000,  0.833333335000000,  0.925386670000000 ]    mass: 88.905850    reduced_to: 49  - symbol: Y  # 69    coordinates: [  0.000000000000000,  0.000000000000000,  0.741280000000000 ]    mass: 88.905850    reduced_to: 53  - symbol: Y  # 70    coordinates: [  0.500000000000000,  0.000000000000000,  0.741280000000000 ]    mass: 88.905850    reduced_to: 53  - symbol: Y  # 71    coordinates: [  0.000000000000000,  0.500000000000000,  0.741280000000000 ]    mass: 88.905850    reduced_to: 53  - symbol: Y  # 72    coordinates: [  0.500000000000000,  0.500000000000000,  0.741280000000000 ]    mass: 88.905850    reduced_to: 53born_effective_charge:- # 1 (O)  - [ -2.415659490000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -2.415659490000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000, -1.861961620000000 ]- # 2 (O)  - [ -2.415659490000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -2.415659490000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000, -1.861961620000000 ]- # 3 (F)  - [ -1.352744840000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.352744840000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.666344060000000 ]- # 4 (F)  - [ -1.352744840000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.352744840000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.666344060000000 ]- # 5 (Y)  - [  3.768404340000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.768404340000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.528305670000000 ]- # 6 (Y)  - [  3.768404340000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.768404340000001, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.528305670000000 ]dielectric_constant:  - [  3.563042710000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.563042710000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.303969690000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1149953900000000,  0.0011803700000000, -0.0006077500000000 ]  - [   0.0155722800000000,  0.0000240200000000, -0.0000397200000000 ]  - [  -0.0010853800000000, -0.0096748400000000, -0.0012262700000000 ]  - [  -0.0011173700000000,  0.0095767000000000,  0.0011480500000000 ]  - [  -0.0009939400000000,  0.0000012900000000, -0.0000160200000000 ]  - [   0.0009900200000000,  0.0000019400000000, -0.0000126700000000 ]  - [   0.0000096600000000, -0.0005666800000000,  0.0000435900000000 ]  - [   0.0000107900000000,  0.0005646900000000, -0.0000723600000000 ]  - [   0.0000296200000000,  0.0000006600000000, -0.0000119500000000 ]  - [  -0.0000248300000000, -0.0000000200000000, -0.0000092500000000 ]  - [   0.0000057600000000,  0.0000142100000000, -0.0004841600000000 ]  - [   0.0000047100000000, -0.0000139800000000,  0.0004646600000000 ]  - [  -0.0000224300000000,  0.0000003000000000,  0.0000174500000000 ]  - [   0.0000251200000000,  0.0000000200000000,  0.0000169100000000 ]  - [   0.0000007300000000, -0.0000129400000000,  0.0000436200000000 ]  - [   0.0000004900000000,  0.0000136200000000, -0.0000099800000000 ]  - [   0.0000032300000000,  0.0000152400000000, -0.0000718000000000 ]  - [   0.0000073900000000, -0.0000130200000000,  0.0001137900000000 ]  - [   0.0000297900000000, -0.0000019600000000,  0.0000210700000000 ]  - [  -0.0000248400000000,  0.0000004200000000,  0.0000198500000000 ]  - [   0.0103951300000000, -0.0082591000000000, -0.0159228700000000 ]  - [   0.0104017400000000,  0.0081658000000000,  0.0157491800000000 ]  - [  -0.0038253100000000, -0.0000789000000000,  0.0000600600000000 ]  - [  -0.0017389000000000,  0.0000118000000000,  0.0000032300000000 ]  - [   0.0001885500000000, -0.0008008800000000,  0.0031501600000000 ]  - [   0.0002010000000000,  0.0008070200000000, -0.0030254000000000 ]  - [  -0.0011976900000000, -0.0000051000000000,  0.0000391900000000 ]  - 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