# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/49536584-ac93-49ff-99a8-18c5a1189dd2/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 YClO / R-3m (166) / materials id 552120](https://mdr.nims.go.jp/datasets/85ac9643-2ba0-4e87-82bc-0ae71f0eda86)

## 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:  - [     1.882556323333335,     1.086894399999999,     9.615949456666657 ] # a  - [    -1.882556326666665,     1.086894399999999,     9.615949456666657 ] # b  - [     0.000000003333335,    -2.173788800000001,     9.615949456666657 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.891401690000000,  0.891401690000003,  0.891401690000000 ]    mass: 35.453000  - symbol: Cl # 2    coordinates: [  0.108598310000000,  0.108598320000002,  0.108598310000000 ]    mass: 35.453000  - symbol: Y  # 3    coordinates: [  0.715759040000000,  0.715759040000002,  0.715759040000000 ]    mass: 88.905850  - symbol: Y  # 4    coordinates: [  0.284240950000000,  0.284240960000003,  0.284240950000000 ]    mass: 88.905850  - symbol: O  # 5    coordinates: [  0.362532340000000,  0.362532330000002,  0.362532340000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.637467670000000,  0.637467660000003,  0.637467670000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.265596302941958,     0.153342097548140,     0.034664630345185 ] # a*  - [    -0.265596302941958,     0.153342096733598,     0.034664630345185 ] # b*  - [    -0.000000000000000,    -0.306684194281738,     0.034664630345185 ] # c*unit_cell:  lattice:  - [     3.765112650000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.882556330000000,     3.260683200000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    28.847848370000001 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.891401690000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.775264980000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.224735020000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.108598310000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.558068360000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.441931640000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Y  # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.715759040000000 ]    mass: 88.905850    reduced_to: 7  - symbol: Y  # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.950907620000000 ]    mass: 88.905850    reduced_to: 8  - symbol: Y  # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.049092380000000 ]    mass: 88.905850    reduced_to: 7  - symbol: Y  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.284240960000000 ]    mass: 88.905850    reduced_to: 8  - symbol: Y  # 11    coordinates: [  0.333333330000000,  0.666666670000000,  0.382425710000000 ]    mass: 88.905850    reduced_to: 7  - symbol: Y  # 12    coordinates: [  0.666666670000000,  0.333333330000000,  0.617574290000000 ]    mass: 88.905850    reduced_to: 8  - symbol: O  # 13    coordinates: [  0.666666670000000,  0.333333330000000,  0.695865670000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.666666670000000,  0.333333330000000,  0.970801000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.333333330000000,  0.666666670000000,  0.029199000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.333333330000000,  0.666666670000000,  0.304134330000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.362532340000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.637467660000000 ]    mass: 15.999400    reduced_to: 14supercell:  lattice:  - [     7.530225300000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.765112660000000,     6.521366400000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    28.847848370000001 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.891401690000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.891401690000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.891401690000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.891401690000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 5    coordinates: [  0.166666665000000,  0.333333335000000,  0.775264980000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 6    coordinates: [  0.666666665000000,  0.333333335000000,  0.775264980000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 7    coordinates: [  0.166666665000000,  0.833333335000000,  0.775264980000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 8    coordinates: [  0.666666665000000,  0.833333335000000,  0.775264980000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 9    coordinates: [  0.333333335000000,  0.166666665000000,  0.224735020000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 10    coordinates: [  0.833333335000000,  0.166666665000000,  0.224735020000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 11    coordinates: [  0.333333335000000,  0.666666665000000,  0.224735020000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 12    coordinates: [  0.833333335000000,  0.666666665000000,  0.224735020000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.108598310000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.108598310000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.108598310000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.108598310000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 17    coordinates: [  0.166666665000000,  0.333333335000000,  0.558068360000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 18    coordinates: [  0.666666665000000,  0.333333335000000,  0.558068360000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 19    coordinates: [  0.166666665000000,  0.833333335000000,  0.558068360000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 20    coordinates: [  0.666666665000000,  0.833333335000000,  0.558068360000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 21    coordinates: [  0.333333335000000,  0.166666665000000,  0.441931640000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 22    coordinates: [  0.833333335000000,  0.166666665000000,  0.441931640000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 23    coordinates: [  0.333333335000000,  0.666666665000000,  0.441931640000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 24    coordinates: [  0.833333335000000,  0.666666665000000,  0.441931640000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Y  # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.715759040000000 ]    mass: 88.905850    reduced_to: 25  - symbol: Y  # 26    coordinates: [  0.500000000000000,  0.000000000000000,  0.715759040000000 ]    mass: 88.905850    reduced_to: 25  - symbol: Y  # 27    coordinates: [  0.000000000000000,  0.500000000000000,  0.715759040000000 ]    mass: 88.905850    reduced_to: 25  - symbol: Y  # 28    coordinates: [  0.500000000000000,  0.500000000000000,  0.715759040000000 ]    mass: 88.905850    reduced_to: 25  - symbol: Y  # 29    coordinates: [  0.166666665000000,  0.333333335000000,  0.950907620000000 ]    mass: 88.905850    reduced_to: 29  - symbol: Y  # 30    coordinates: [  0.666666665000000,  0.333333335000000,  0.950907620000000 ]    mass: 88.905850    reduced_to: 29  - symbol: Y  # 31    coordinates: [  0.166666665000000,  0.833333335000000,  0.950907620000000 ]    mass: 88.905850    reduced_to: 29  - symbol: Y  # 32    coordinates: [  0.666666665000000,  0.833333335000000,  0.950907620000000 ]    mass: 88.905850    reduced_to: 29  - symbol: Y  # 33    coordinates: [  0.333333335000000,  0.166666665000000,  0.049092380000000 ]    mass: 88.905850    reduced_to: 25  - symbol: Y  # 34    coordinates: [  0.833333335000000,  0.166666665000000,  0.049092380000000 ]    mass: 88.905850    reduced_to: 25  - symbol: Y  # 35    coordinates: [  0.333333335000000,  0.666666665000000,  0.049092380000000 ]    mass: 88.905850    reduced_to: 25  - symbol: Y  # 36    coordinates: [  0.833333335000000,  0.666666665000000,  0.049092380000000 ]    mass: 88.905850    reduced_to: 25  - symbol: Y  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.284240960000000 ]    mass: 88.905850    reduced_to: 29  - symbol: Y  # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.284240960000000 ]    mass: 88.905850    reduced_to: 29  - symbol: Y  # 39    coordinates: [  0.000000000000000,  0.500000000000000,  0.284240960000000 ]    mass: 88.905850    reduced_to: 29  - symbol: Y  # 40    coordinates: [  0.500000000000000,  0.500000000000000,  0.284240960000000 ]    mass: 88.905850    reduced_to: 29  - symbol: Y  # 41    coordinates: [  0.166666665000000,  0.333333335000000,  0.382425710000000 ]    mass: 88.905850    reduced_to: 25  - symbol: Y  # 42    coordinates: [  0.666666665000000,  0.333333335000000,  0.382425710000000 ]    mass: 88.905850    reduced_to: 25  - symbol: Y  # 43    coordinates: [  0.166666665000000,  0.833333335000000,  0.382425710000000 ]    mass: 88.905850    reduced_to: 25  - symbol: Y  # 44    coordinates: [  0.666666665000000,  0.833333335000000,  0.382425710000000 ]    mass: 88.905850    reduced_to: 25  - symbol: Y  # 45    coordinates: [  0.333333335000000,  0.166666665000000,  0.617574290000000 ]    mass: 88.905850    reduced_to: 29  - symbol: Y  # 46    coordinates: [  0.833333335000000,  0.166666665000000,  0.617574290000000 ]    mass: 88.905850    reduced_to: 29  - symbol: Y  # 47    coordinates: [  0.333333335000000,  0.666666665000000,  0.617574290000000 ]    mass: 88.905850    reduced_to: 29  - symbol: Y  # 48    coordinates: [  0.833333335000000,  0.666666665000000,  0.617574290000000 ]    mass: 88.905850    reduced_to: 29  - symbol: O  # 49    coordinates: [  0.333333335000000,  0.166666665000000,  0.695865670000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.833333335000000,  0.166666665000000,  0.695865670000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.333333335000000,  0.666666665000000,  0.695865670000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.833333335000000,  0.666666665000000,  0.695865670000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.333333335000000,  0.166666665000000,  0.970801000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.833333335000000,  0.166666665000000,  0.970801000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.333333335000000,  0.666666665000000,  0.970801000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 56    coordinates: [  0.833333335000000,  0.666666665000000,  0.970801000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 57    coordinates: [  0.166666665000000,  0.333333335000000,  0.029199000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 58    coordinates: [  0.666666665000000,  0.333333335000000,  0.029199000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 59    coordinates: [  0.166666665000000,  0.833333335000000,  0.029199000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 60    coordinates: [  0.666666665000000,  0.833333335000000,  0.029199000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 61    coordinates: [  0.166666665000000,  0.333333335000000,  0.304134330000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 62    coordinates: [  0.666666665000000,  0.333333335000000,  0.304134330000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 63    coordinates: [  0.166666665000000,  0.833333335000000,  0.304134330000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 64    coordinates: [  0.666666665000000,  0.833333335000000,  0.304134330000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 65    coordinates: [  0.000000000000000,  0.000000000000000,  0.362532340000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 66    coordinates: [  0.500000000000000,  0.000000000000000,  0.362532340000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 67    coordinates: [  0.000000000000000,  0.500000000000000,  0.362532340000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 68    coordinates: [  0.500000000000000,  0.500000000000000,  0.362532340000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 69    coordinates: [  0.000000000000000,  0.000000000000000,  0.637467660000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 70    coordinates: [  0.500000000000000,  0.000000000000000,  0.637467660000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 71    coordinates: [  0.000000000000000,  0.500000000000000,  0.637467660000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 72    coordinates: [  0.500000000000000,  0.500000000000000,  0.637467660000000 ]    mass: 15.999400    reduced_to: 53born_effective_charge:- # 1 (Cl)  - [ -1.191257420000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -1.191257420000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -0.825489850000000 ]- # 2 (Cl)  - [ -1.191257420000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -1.191257420000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -0.825489850000000 ]- # 3 (Y)  - [  3.744942070000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  3.744942070000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  2.470139730000000 ]- # 4 (Y)  - [  3.744942070000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  3.744942070000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  2.470139730000000 ]- # 5 (O)  - [ -2.553684650000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -2.553684650000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -1.644649880000000 ]- # 6 (O)  - [ -2.553684650000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -2.553684650000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -1.644649880000000 ]dielectric_constant:  - [  3.679077990000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.679077980000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.090826080000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0372200300000000,  0.0002319000000000, -0.0001075300000000 ]  - [   0.0057263500000000, -0.0000016700000000,  0.0003218200000000 ]  - [   0.0009882100000000, -0.0027382200000000,  0.0000824100000000 ]  - [   0.0009843700000000,  0.0027349900000000,  0.0005407600000000 ]  - [  -0.0000190300000000, -0.0000004600000000, -0.0003230700000000 ]  - [   0.0000013400000000, -0.0000000500000000, -0.0003243400000000 ]  - [   0.0000688600000000, -0.0000508000000000, -0.0005435500000000 ]  - [   0.0000683400000000,  0.0000503800000000, -0.0001071000000000 ]  - [  -0.0000002400000000, -0.0000002000000000,  0.0003223000000000 ]  - [  -0.0000002900000000,  0.0000001700000000,  0.0003264600000000 ]  - [  -0.0000004700000000,  0.0000000000000000,  0.0003243600000000 ]  - [   0.0000000400000000, -0.0000000200000000,  0.0003244000000000 ]  - [  -0.0004037000000000,  0.0000002600000000, -0.0003121600000000 ]  - [   0.0003213800000000,  0.0000005900000000, -0.0003119300000000 ]  - [   0.0000254600000000, -0.0001709100000000, -0.0003261600000000 ]  - [   0.0000259700000000,  0.0001705600000000, -0.0002976000000000 ]  - [   0.0000004600000000, -0.0000003600000000,  0.0003226000000000 ]  - [  -0.0000003800000000, -0.0000002000000000,  0.0003228100000000 ]  - [  -0.0000001500000000,  0.0000002100000000,  0.0003223900000000 ]  - [   0.0000001300000000, -0.0000002700000000,  0.0003227500000000 ]  - [   0.0000000000000000,  0.0000001900000000, -0.0003224100000000 ]  - [  -0.0000003600000000,  0.0000000400000000, -0.0003225700000000 ]  - [  -0.0000000600000000,  0.0000003200000000, -0.0003224600000000 ]  - [  -0.0000002700000000,  0.0000001100000000, -0.0003226600000000 ]  - [   0.0001360400000000,  0.0000006200000000, -0.0000263600000000 ]  - [  -0.0001420100000000,  0.0000007800000000, -0.0000230500000000 ]  - [   0.0000036000000000,  0.0000835500000000,  0.0000315900000000 ]  - 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