# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dfad170c-4904-4042-8151-f31c05d95bdf/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 RbYO2 / R-3m (166) / materials id 14437](https://mdr.nims.go.jp/datasets/050ec576-005a-4a40-a8a3-9860bbb65ebf)

## 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:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     1.734830676666668,     1.001604953333332,     6.476261969999992 ] # a  - [    -1.734830673333332,     1.001604953333332,     6.476261969999992 ] # b  - [    -0.000000003333332,    -2.003209906666668,     6.476261969999992 ] # c  points:  - symbol: O  # 1    coordinates: [  0.224978030000000,  0.224978030000001,  0.224978030000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.775021980000000,  0.775021970000000,  0.775021980000000 ]    mass: 15.999400  - symbol: Rb # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800  - symbol: Y  # 4    coordinates: [  0.500000000000000,  0.500000010000000,  0.500000000000000 ]    mass: 88.905850  reciprocal_lattice: # without 2pi  - [     0.288212565759480,     0.166399602589471,     0.051470020032765 ] # a*  - [    -0.288212565759480,     0.166399603548640,     0.051470020032765 ] # b*  - [    -0.000000000000000,    -0.332799206138111,     0.051470020032765 ] # c*unit_cell:  lattice:  - [     3.469661350000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.734830670000000,     3.004814860000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.428785909999998 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.224978030000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.108355310000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.558311360000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.441688640000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.891644690000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.775021970000000 ]    mass: 15.999400    reduced_to: 2  - symbol: Rb # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Y  # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 88.905850    reduced_to: 10  - symbol: Y  # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 88.905850    reduced_to: 10  - symbol: Y  # 12    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 88.905850    reduced_to: 10supercell:  lattice:  - [    10.408984050000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.204492010000000,     9.014444580000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.428785909999998 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.224978030000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.333333333333333,  0.000000000000000,  0.224978030000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.666666666666667,  0.000000000000000,  0.224978030000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.333333333333333,  0.224978030000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.333333333333333,  0.333333333333333,  0.224978030000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.666666666666667,  0.333333333333333,  0.224978030000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.666666666666667,  0.224978030000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.333333333333333,  0.666666666666667,  0.224978030000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.666666666666667,  0.666666666666667,  0.224978030000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.222222223333333,  0.111111110000000,  0.108355310000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.555555556666667,  0.111111110000000,  0.108355310000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 12    coordinates: [  0.888888890000000,  0.111111110000000,  0.108355310000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 13    coordinates: [  0.222222223333333,  0.444444443333333,  0.108355310000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 14    coordinates: [  0.555555556666667,  0.444444443333333,  0.108355310000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 15    coordinates: [  0.888888890000000,  0.444444443333333,  0.108355310000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 16    coordinates: [  0.222222223333333,  0.777777776666667,  0.108355310000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 17    coordinates: [  0.555555556666667,  0.777777776666667,  0.108355310000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 18    coordinates: [  0.888888890000000,  0.777777776666667,  0.108355310000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 19    coordinates: [  0.222222223333333,  0.111111110000000,  0.558311360000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 20    coordinates: [  0.555555556666667,  0.111111110000000,  0.558311360000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 21    coordinates: [  0.888888890000000,  0.111111110000000,  0.558311360000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 22    coordinates: [  0.222222223333333,  0.444444443333333,  0.558311360000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 23    coordinates: [  0.555555556666667,  0.444444443333333,  0.558311360000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 24    coordinates: [  0.888888890000000,  0.444444443333333,  0.558311360000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 25    coordinates: [  0.222222223333333,  0.777777776666667,  0.558311360000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.555555556666667,  0.777777776666667,  0.558311360000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 27    coordinates: [  0.888888890000000,  0.777777776666667,  0.558311360000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 28    coordinates: [  0.111111110000000,  0.222222223333333,  0.441688640000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 29    coordinates: [  0.444444443333333,  0.222222223333333,  0.441688640000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 30    coordinates: [  0.777777776666667,  0.222222223333333,  0.441688640000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 31    coordinates: [  0.111111110000000,  0.555555556666667,  0.441688640000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 32    coordinates: [  0.444444443333333,  0.555555556666667,  0.441688640000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 33    coordinates: [  0.777777776666667,  0.555555556666667,  0.441688640000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 34    coordinates: [  0.111111110000000,  0.888888890000000,  0.441688640000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.444444443333333,  0.888888890000000,  0.441688640000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 36    coordinates: [  0.777777776666667,  0.888888890000000,  0.441688640000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 37    coordinates: [  0.111111110000000,  0.222222223333333,  0.891644690000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 38    coordinates: [  0.444444443333333,  0.222222223333333,  0.891644690000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 39    coordinates: [  0.777777776666667,  0.222222223333333,  0.891644690000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 40    coordinates: [  0.111111110000000,  0.555555556666667,  0.891644690000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 41    coordinates: [  0.444444443333333,  0.555555556666667,  0.891644690000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 42    coordinates: [  0.777777776666667,  0.555555556666667,  0.891644690000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 43    coordinates: [  0.111111110000000,  0.888888890000000,  0.891644690000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 44    coordinates: [  0.444444443333333,  0.888888890000000,  0.891644690000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 45    coordinates: [  0.777777776666667,  0.888888890000000,  0.891644690000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.775021970000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 47    coordinates: [  0.333333333333333,  0.000000000000000,  0.775021970000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 48    coordinates: [  0.666666666666667,  0.000000000000000,  0.775021970000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 49    coordinates: [  0.000000000000000,  0.333333333333333,  0.775021970000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 50    coordinates: [  0.333333333333333,  0.333333333333333,  0.775021970000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 51    coordinates: [  0.666666666666667,  0.333333333333333,  0.775021970000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 52    coordinates: [  0.000000000000000,  0.666666666666667,  0.775021970000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 53    coordinates: [  0.333333333333333,  0.666666666666667,  0.775021970000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 54    coordinates: [  0.666666666666667,  0.666666666666667,  0.775021970000000 ]    mass: 15.999400    reduced_to: 10  - symbol: Rb # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 56    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 57    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 58    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 59    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 60    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 61    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 62    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 63    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 64    coordinates: [  0.222222223333333,  0.111111110000000,  0.333333330000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 65    coordinates: [  0.555555556666667,  0.111111110000000,  0.333333330000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 66    coordinates: [  0.888888890000000,  0.111111110000000,  0.333333330000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 67    coordinates: [  0.222222223333333,  0.444444443333333,  0.333333330000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 68    coordinates: [  0.555555556666667,  0.444444443333333,  0.333333330000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 69    coordinates: [  0.888888890000000,  0.444444443333333,  0.333333330000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 70    coordinates: [  0.222222223333333,  0.777777776666667,  0.333333330000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 71    coordinates: [  0.555555556666667,  0.777777776666667,  0.333333330000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 72    coordinates: [  0.888888890000000,  0.777777776666667,  0.333333330000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 73    coordinates: [  0.111111110000000,  0.222222223333333,  0.666666670000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 74    coordinates: [  0.444444443333333,  0.222222223333333,  0.666666670000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 75    coordinates: [  0.777777776666667,  0.222222223333333,  0.666666670000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 76    coordinates: [  0.111111110000000,  0.555555556666667,  0.666666670000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 77    coordinates: [  0.444444443333333,  0.555555556666667,  0.666666670000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 78    coordinates: [  0.777777776666667,  0.555555556666667,  0.666666670000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 79    coordinates: [  0.111111110000000,  0.888888890000000,  0.666666670000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 80    coordinates: [  0.444444443333333,  0.888888890000000,  0.666666670000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 81    coordinates: [  0.777777776666667,  0.888888890000000,  0.666666670000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Y  # 82    coordinates: [  0.111111110000000,  0.222222223333333,  0.166666670000000 ]    mass: 88.905850    reduced_to: 82  - symbol: Y  # 83    coordinates: [  0.444444443333333,  0.222222223333333,  0.166666670000000 ]    mass: 88.905850    reduced_to: 82  - symbol: Y  # 84    coordinates: [  0.777777776666667,  0.222222223333333,  0.166666670000000 ]    mass: 88.905850    reduced_to: 82  - symbol: Y  # 85    coordinates: [  0.111111110000000,  0.555555556666667,  0.166666670000000 ]    mass: 88.905850    reduced_to: 82  - symbol: Y  # 86    coordinates: [  0.444444443333333,  0.555555556666667,  0.166666670000000 ]    mass: 88.905850    reduced_to: 82  - symbol: Y  # 87    coordinates: [  0.777777776666667,  0.555555556666667,  0.166666670000000 ]    mass: 88.905850    reduced_to: 82  - symbol: Y  # 88    coordinates: [  0.111111110000000,  0.888888890000000,  0.166666670000000 ]    mass: 88.905850    reduced_to: 82  - symbol: Y  # 89    coordinates: [  0.444444443333333,  0.888888890000000,  0.166666670000000 ]    mass: 88.905850    reduced_to: 82  - symbol: Y  # 90    coordinates: [  0.777777776666667,  0.888888890000000,  0.166666670000000 ]    mass: 88.905850    reduced_to: 82  - symbol: Y  # 91    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 88.905850    reduced_to: 82  - symbol: Y  # 92    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 88.905850    reduced_to: 82  - symbol: Y  # 93    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 88.905850    reduced_to: 82  - symbol: Y  # 94    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 88.905850    reduced_to: 82  - symbol: Y  # 95    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 88.905850    reduced_to: 82  - symbol: Y  # 96    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 88.905850    reduced_to: 82  - symbol: Y  # 97    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 88.905850    reduced_to: 82  - symbol: Y  # 98    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 88.905850    reduced_to: 82  - symbol: Y  # 99    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 88.905850    reduced_to: 82  - symbol: Y  # 100    coordinates: [  0.222222223333333,  0.111111110000000,  0.833333330000000 ]    mass: 88.905850    reduced_to: 82  - symbol: Y  # 101    coordinates: [  0.555555556666667,  0.111111110000000,  0.833333330000000 ]    mass: 88.905850    reduced_to: 82  - symbol: Y  # 102    coordinates: [  0.888888890000000,  0.111111110000000,  0.833333330000000 ]    mass: 88.905850    reduced_to: 82  - symbol: Y  # 103    coordinates: [  0.222222223333333,  0.444444443333333,  0.833333330000000 ]    mass: 88.905850    reduced_to: 82  - symbol: Y  # 104    coordinates: [  0.555555556666667,  0.444444443333333,  0.833333330000000 ]    mass: 88.905850    reduced_to: 82  - symbol: Y  # 105    coordinates: [  0.888888890000000,  0.444444443333333,  0.833333330000000 ]    mass: 88.905850    reduced_to: 82  - symbol: Y  # 106    coordinates: [  0.222222223333333,  0.777777776666667,  0.833333330000000 ]    mass: 88.905850    reduced_to: 82  - symbol: Y  # 107    coordinates: [  0.555555556666667,  0.777777776666667,  0.833333330000000 ]    mass: 88.905850    reduced_to: 82  - symbol: Y  # 108    coordinates: [  0.888888890000000,  0.777777776666667,  0.833333330000000 ]    mass: 88.905850    reduced_to: 82born_effective_charge:- # 1 (O)  - [ -2.618132520000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -2.618132520000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.117816370000000 ]- # 2 (O)  - [ -2.618132520000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -2.618132520000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.117816370000000 ]- # 3 (Rb)  - [  1.078093700000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  1.078093700000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.734637460000000 ]- # 4 (Y)  - [  4.158171330000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.158171330000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  2.500995270000000 ]dielectric_constant:  - [  3.906352700000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.906352690000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.535253820000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0739712200000000,  0.0005788200000000,  0.0005704900000000 ]  - [   0.0105382600000000,  0.0014603800000000, -0.0002097300000000 ]  - [   0.0105074200000000, -0.0014386600000000,  0.0000620300000000 ]  - [  -0.0000136700000000, -0.0046809400000000,  0.0008162000000000 ]  - [  -0.0000852900000000,  0.0046275900000000, -0.0009757000000000 ]  - [   0.0017732900000000,  0.0000032500000000, -0.0000842000000000 ]  - [  -0.0000704300000000, -0.0075491500000000,  0.0006921400000000 ]  - [   0.0017736000000000, -0.0000109200000000, -0.0000829800000000 ]  - [  -0.0000290600000000,  0.0075571600000000, -0.0008282400000000 ]  - [   0.0022192100000000,  0.0068510200000000, -0.0084908900000000 ]  - 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