# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3161e96e-5688-4370-99e8-30b079b56df5/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 LaOF / R-3m (166) / materials id 8111](https://mdr.nims.go.jp/datasets/1f3d35e0-fa03-4387-af3e-7590f031c4cc)

## 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:  - [     2.005287510000002,     1.157753283333332,     6.683232303333327 ] # a  - [    -2.005287509999998,     1.157753283333332,     6.683232303333327 ] # b  - [     0.000000000000002,    -2.315506566666667,     6.683232303333327 ] # c  points:  - symbol: O  # 1    coordinates: [  0.376941500000000,  0.376941510000000,  0.376941500000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.623058490000000,  0.623058500000001,  0.623058490000000 ]    mass: 15.999400  - symbol: F  # 3    coordinates: [  0.870961940000000,  0.870961930000000,  0.870961940000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.129038060000000,  0.129038060000000,  0.129038060000000 ]    mass: 18.998403  - symbol: La # 5    coordinates: [  0.258203410000000,  0.258203410000001,  0.258203410000000 ]    mass: 138.905470  - symbol: La # 6    coordinates: [  0.741796590000000,  0.741796580000000,  0.741796590000000 ]    mass: 138.905470  reciprocal_lattice: # without 2pi  - [     0.249340804002714,     0.143956980356653,     0.049876065682631 ] # a*  - [    -0.249340804002714,     0.143956980356653,     0.049876065682631 ] # b*  - [     0.000000000000000,    -0.287913960713305,     0.049876065682631 ] # c*unit_cell:  lattice:  - [     4.010575020000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.005287510000000,     3.473259850000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.049696910000002 ] # c  points:  - symbol: O  # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.043608170000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.289725160000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.376941510000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.623058490000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.710274840000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.956391830000000 ]    mass: 15.999400    reduced_to: 2  - symbol: F  # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.204295270000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.129038060000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.537628610000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 10    coordinates: [  0.666666670000000,  0.333333330000000,  0.462371390000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.870961940000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 12    coordinates: [  0.333333330000000,  0.666666670000000,  0.795704730000000 ]    mass: 18.998403    reduced_to: 8  - symbol: La # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.258203410000000 ]    mass: 138.905470    reduced_to: 13  - symbol: La # 14    coordinates: [  0.666666670000000,  0.333333330000000,  0.075129920000000 ]    mass: 138.905470    reduced_to: 14  - symbol: La # 15    coordinates: [  0.666666670000000,  0.333333330000000,  0.591536750000000 ]    mass: 138.905470    reduced_to: 13  - symbol: La # 16    coordinates: [  0.333333330000000,  0.666666670000000,  0.408463250000000 ]    mass: 138.905470    reduced_to: 14  - symbol: La # 17    coordinates: [  0.333333330000000,  0.666666670000000,  0.924870080000000 ]    mass: 138.905470    reduced_to: 13  - symbol: La # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.741796590000000 ]    mass: 138.905470    reduced_to: 14supercell:  lattice:  - [     8.021150040000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.010575020000000,     6.946519700000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.049696910000002 ] # c  points:  - symbol: O  # 1    coordinates: [  0.166666665000000,  0.333333335000000,  0.043608170000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.666666665000000,  0.333333335000000,  0.043608170000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.166666665000000,  0.833333335000000,  0.043608170000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.666666665000000,  0.833333335000000,  0.043608170000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.166666665000000,  0.333333335000000,  0.289725160000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.666666665000000,  0.333333335000000,  0.289725160000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.166666665000000,  0.833333335000000,  0.289725160000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 8    coordinates: [  0.666666665000000,  0.833333335000000,  0.289725160000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.376941510000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.376941510000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.376941510000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.376941510000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.623058490000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.623058490000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.623058490000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.623058490000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 17    coordinates: [  0.333333335000000,  0.166666665000000,  0.710274840000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.833333335000000,  0.166666665000000,  0.710274840000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 19    coordinates: [  0.333333335000000,  0.666666665000000,  0.710274840000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 20    coordinates: [  0.833333335000000,  0.666666665000000,  0.710274840000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 21    coordinates: [  0.333333335000000,  0.166666665000000,  0.956391830000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 22    coordinates: [  0.833333335000000,  0.166666665000000,  0.956391830000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 23    coordinates: [  0.333333335000000,  0.666666665000000,  0.956391830000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 24    coordinates: [  0.833333335000000,  0.666666665000000,  0.956391830000000 ]    mass: 15.999400    reduced_to: 5  - symbol: F  # 25    coordinates: [  0.333333335000000,  0.166666665000000,  0.204295270000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.833333335000000,  0.166666665000000,  0.204295270000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 27    coordinates: [  0.333333335000000,  0.666666665000000,  0.204295270000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 28    coordinates: [  0.833333335000000,  0.666666665000000,  0.204295270000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.129038060000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.500000000000000,  0.000000000000000,  0.129038060000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 31    coordinates: [  0.000000000000000,  0.500000000000000,  0.129038060000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.129038060000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 33    coordinates: [  0.166666665000000,  0.333333335000000,  0.537628610000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 34    coordinates: [  0.666666665000000,  0.333333335000000,  0.537628610000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 35    coordinates: [  0.166666665000000,  0.833333335000000,  0.537628610000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 36    coordinates: [  0.666666665000000,  0.833333335000000,  0.537628610000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 37    coordinates: [  0.333333335000000,  0.166666665000000,  0.462371390000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 38    coordinates: [  0.833333335000000,  0.166666665000000,  0.462371390000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 39    coordinates: [  0.333333335000000,  0.666666665000000,  0.462371390000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 40    coordinates: [  0.833333335000000,  0.666666665000000,  0.462371390000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 41    coordinates: [  0.000000000000000,  0.000000000000000,  0.870961940000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 42    coordinates: [  0.500000000000000,  0.000000000000000,  0.870961940000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 43    coordinates: [  0.000000000000000,  0.500000000000000,  0.870961940000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 44    coordinates: [  0.500000000000000,  0.500000000000000,  0.870961940000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 45    coordinates: [  0.166666665000000,  0.333333335000000,  0.795704730000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 46    coordinates: [  0.666666665000000,  0.333333335000000,  0.795704730000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 47    coordinates: [  0.166666665000000,  0.833333335000000,  0.795704730000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 48    coordinates: [  0.666666665000000,  0.833333335000000,  0.795704730000000 ]    mass: 18.998403    reduced_to: 29  - symbol: La # 49    coordinates: [  0.000000000000000,  0.000000000000000,  0.258203410000000 ]    mass: 138.905470    reduced_to: 49  - symbol: La # 50    coordinates: [  0.500000000000000,  0.000000000000000,  0.258203410000000 ]    mass: 138.905470    reduced_to: 49  - symbol: La # 51    coordinates: [  0.000000000000000,  0.500000000000000,  0.258203410000000 ]    mass: 138.905470    reduced_to: 49  - symbol: La # 52    coordinates: [  0.500000000000000,  0.500000000000000,  0.258203410000000 ]    mass: 138.905470    reduced_to: 49  - symbol: La # 53    coordinates: [  0.333333335000000,  0.166666665000000,  0.075129920000000 ]    mass: 138.905470    reduced_to: 53  - symbol: La # 54    coordinates: [  0.833333335000000,  0.166666665000000,  0.075129920000000 ]    mass: 138.905470    reduced_to: 53  - symbol: La # 55    coordinates: [  0.333333335000000,  0.666666665000000,  0.075129920000000 ]    mass: 138.905470    reduced_to: 53  - symbol: La # 56    coordinates: [  0.833333335000000,  0.666666665000000,  0.075129920000000 ]    mass: 138.905470    reduced_to: 53  - symbol: La # 57    coordinates: [  0.333333335000000,  0.166666665000000,  0.591536750000000 ]    mass: 138.905470    reduced_to: 49  - symbol: La # 58    coordinates: [  0.833333335000000,  0.166666665000000,  0.591536750000000 ]    mass: 138.905470    reduced_to: 49  - symbol: La # 59    coordinates: [  0.333333335000000,  0.666666665000000,  0.591536750000000 ]    mass: 138.905470    reduced_to: 49  - symbol: La # 60    coordinates: [  0.833333335000000,  0.666666665000000,  0.591536750000000 ]    mass: 138.905470    reduced_to: 49  - symbol: La # 61    coordinates: [  0.166666665000000,  0.333333335000000,  0.408463250000000 ]    mass: 138.905470    reduced_to: 53  - symbol: La # 62    coordinates: [  0.666666665000000,  0.333333335000000,  0.408463250000000 ]    mass: 138.905470    reduced_to: 53  - symbol: La # 63    coordinates: [  0.166666665000000,  0.833333335000000,  0.408463250000000 ]    mass: 138.905470    reduced_to: 53  - symbol: La # 64    coordinates: [  0.666666665000000,  0.833333335000000,  0.408463250000000 ]    mass: 138.905470    reduced_to: 53  - symbol: La # 65    coordinates: [  0.166666665000000,  0.333333335000000,  0.924870080000000 ]    mass: 138.905470    reduced_to: 49  - symbol: La # 66    coordinates: [  0.666666665000000,  0.333333335000000,  0.924870080000000 ]    mass: 138.905470    reduced_to: 49  - symbol: La # 67    coordinates: [  0.166666665000000,  0.833333335000000,  0.924870080000000 ]    mass: 138.905470    reduced_to: 49  - symbol: La # 68    coordinates: [  0.666666665000000,  0.833333335000000,  0.924870080000000 ]    mass: 138.905470    reduced_to: 49  - symbol: La # 69    coordinates: [  0.000000000000000,  0.000000000000000,  0.741796590000000 ]    mass: 138.905470    reduced_to: 53  - symbol: La # 70    coordinates: [  0.500000000000000,  0.000000000000000,  0.741796590000000 ]    mass: 138.905470    reduced_to: 53  - symbol: La # 71    coordinates: [  0.000000000000000,  0.500000000000000,  0.741796590000000 ]    mass: 138.905470    reduced_to: 53  - symbol: La # 72    coordinates: [  0.500000000000000,  0.500000000000000,  0.741796590000000 ]    mass: 138.905470    reduced_to: 53born_effective_charge:- # 1 (O)  - [ -2.659431390000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -2.659431390000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -1.978531890000000 ]- # 2 (O)  - [ -2.659431390000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -2.659431390000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -1.978531890000000 ]- # 3 (F)  - [ -1.412570280000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -1.412570280000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -1.780610350000000 ]- # 4 (F)  - [ -1.412570280000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -1.412570280000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -1.780610350000000 ]- # 5 (La)  - [  4.072001670000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  4.072001670000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  3.759142240000000 ]- # 6 (La)  - [  4.072001670000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  4.072001670000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  3.759142240000000 ]dielectric_constant:  - [  3.763671010000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.763671020000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.460972040000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0820573200000000,  0.0007593100000000, -0.0003919600000000 ]  - [   0.0165380900000000,  0.0000268500000000, -0.0000308000000000 ]  - [  -0.0009183900000000, -0.0101462500000000, -0.0018478100000000 ]  - [  -0.0009655900000000,  0.0100364900000000,  0.0017968900000000 ]  - [  -0.0009401600000000,  0.0000012700000000,  0.0000062900000000 ]  - [   0.0009302100000000,  0.0000015500000000,  0.0000095900000000 ]  - [   0.0000012500000000, -0.0005379300000000,  0.0000307700000000 ]  - [   0.0000015500000000,  0.0005344400000000, -0.0000139300000000 ]  - [   0.0000271300000000,  0.0000003700000000, -0.0000044600000000 ]  - [  -0.0000228300000000, -0.0000001100000000, -0.0000024900000000 ]  - [   0.0000018900000000,  0.0000146000000000, -0.0004529300000000 ]  - [   0.0000013200000000, -0.0000148100000000,  0.0004453600000000 ]  - [  -0.0000153300000000, -0.0000001000000000,  0.0000116100000000 ]  - [   0.0000156000000000, -0.0000001600000000,  0.0000106400000000 ]  - [   0.0000003100000000, -0.0000089700000000,  0.0000251800000000 ]  - [   0.0000002000000000,  0.0000088200000000, -0.0000021300000000 ]  - [  -0.0000004100000000,  0.0000155900000000, -0.0000666300000000 ]  - [   0.0000034800000000, -0.0000139500000000,  0.0000651400000000 ]  - [   0.0000270500000000, -0.0000018300000000, -0.0000002700000000 ]  - [  -0.0000229500000000,  0.0000003200000000, -0.0000009900000000 ]  - [   0.0068725900000000, -0.0051309300000000, -0.0140095100000000 ]  - [   0.0068990500000000,  0.0050705000000000,  0.0138254000000000 ]  - [  -0.0019483100000000, -0.0000598900000000,  0.0000338600000000 ]  - [  -0.0015740200000000,  0.0000111400000000, -0.0000081100000000 ]  - [   0.0000164400000000, -0.0004900500000000,  0.0034531600000000 ]  - [   0.0000263200000000,  0.0004973100000000, -0.0036392700000000 ]  - [  -0.0008336200000000, -0.0000031500000000, -0.0001223200000000 ]  - 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