# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a57e4fd9-25d0-4ee5-9e42-d896336d35ee/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 LiAsF6 / R-3 (148) / materials id 9144](https://mdr.nims.go.jp/datasets/81a0a9f6-fe7e-482c-8e65-7462ba37a3e9)

## 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-3"  number: 148  Hall_symbol: "-R 3"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:  - [     2.496492520000002,     1.441350603333332,     4.366215973333328 ] # a  - [    -2.496492499999997,     1.441350643333332,     4.366215973333328 ] # b  - [    -0.000000019999997,    -2.882701246666668,     4.366215973333328 ] # c  points:  - symbol: Li # 1    coordinates: [  0.500000000000000,  0.499999990000002,  0.500000000000000 ]    mass: 6.941000  - symbol: F  # 2    coordinates: [  0.880382300000000,  0.228053970000002,  0.660049320000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.228053970000000,  0.660049320000003,  0.880382300000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.660049320000000,  0.880382300000003,  0.228053970000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.771946030000000,  0.339950690000002,  0.119617700000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.339950690000000,  0.119617700000002,  0.771946030000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.119617700000000,  0.771946030000002,  0.339950690000000 ]    mass: 18.998403  - symbol: As # 8    coordinates: [  0.000000000000000,  0.000000010000002,  0.000000000000000 ]    mass: 74.921600  reciprocal_lattice: # without 2pi  - [     0.200280994359020,     0.115632284029833,     0.076343757470809 ] # a*  - [    -0.200280992506304,     0.115632286808907,     0.076343757470809 ] # b*  - [    -0.000000001852716,    -0.231264570838740,     0.076343757470809 ] # c*unit_cell:  lattice:  - [     4.992985020000000,    -0.000000040000000,     0.000000000000000 ] # a  - [    -2.496492480000000,     4.324051890000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.098647919999999 ] # c  points:  - symbol: Li # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: F  # 4    coordinates: [  0.957553770000000,  0.262779210000000,  0.922828530000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.305225440000000,  0.042446230000000,  0.922828530000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.737220790000000,  0.694774560000000,  0.922828530000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.028107890000000,  0.624220440000000,  0.743838140000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.596112550000000,  0.971892110000000,  0.743838140000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.375779560000000,  0.403887450000000,  0.743838140000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.624220440000000,  0.596112550000000,  0.256161860000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 11    coordinates: [  0.971892110000000,  0.375779560000000,  0.256161860000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 12    coordinates: [  0.403887450000000,  0.028107890000000,  0.256161860000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 13    coordinates: [  0.694774560000000,  0.957553770000000,  0.077171470000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 14    coordinates: [  0.262779210000000,  0.305225440000000,  0.077171470000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 15    coordinates: [  0.042446230000000,  0.737220790000000,  0.077171470000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 16    coordinates: [  0.290887110000000,  0.929445880000000,  0.589495200000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 17    coordinates: [  0.638558770000000,  0.709112890000000,  0.589495200000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 18    coordinates: [  0.070554120000000,  0.361441230000000,  0.589495200000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 19    coordinates: [  0.361441230000000,  0.290887110000000,  0.410504800000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 20    coordinates: [  0.929445880000000,  0.638558770000000,  0.410504800000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 21    coordinates: [  0.709112890000000,  0.070554120000000,  0.410504800000000 ]    mass: 18.998403    reduced_to: 9  - symbol: As # 22    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 74.921600    reduced_to: 22  - symbol: As # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 22  - symbol: As # 24    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 74.921600    reduced_to: 22supercell:  lattice:  - [     9.985970040000000,    -0.000000080000000,     0.000000000000000 ] # a  - [    -4.992984960000000,     8.648103780000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.098647919999999 ] # c  points:  - symbol: Li # 1    coordinates: [  0.333333335000000,  0.166666665000000,  0.833333330000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.833333335000000,  0.166666665000000,  0.833333330000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.333333335000000,  0.666666665000000,  0.833333330000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.833333335000000,  0.666666665000000,  0.833333330000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 5    coordinates: [  0.166666665000000,  0.333333335000000,  0.166666670000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 6    coordinates: [  0.666666665000000,  0.333333335000000,  0.166666670000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 7    coordinates: [  0.166666665000000,  0.833333335000000,  0.166666670000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 8    coordinates: [  0.666666665000000,  0.833333335000000,  0.166666670000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: F  # 13    coordinates: [  0.478776885000000,  0.131389605000000,  0.922828530000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.978776885000000,  0.131389605000000,  0.922828530000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 15    coordinates: [  0.478776885000000,  0.631389605000000,  0.922828530000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 16    coordinates: [  0.978776885000000,  0.631389605000000,  0.922828530000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 17    coordinates: [  0.152612720000000,  0.021223115000000,  0.922828530000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.652612720000000,  0.021223115000000,  0.922828530000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 19    coordinates: [  0.152612720000000,  0.521223115000000,  0.922828530000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 20    coordinates: [  0.652612720000000,  0.521223115000000,  0.922828530000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 21    coordinates: [  0.368610395000000,  0.347387280000000,  0.922828530000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.868610395000000,  0.347387280000000,  0.922828530000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 23    coordinates: [  0.368610395000000,  0.847387280000000,  0.922828530000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 24    coordinates: [  0.868610395000000,  0.847387280000000,  0.922828530000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 25    coordinates: [  0.014053945000000,  0.312110220000000,  0.743838140000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.514053945000000,  0.312110220000000,  0.743838140000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 27    coordinates: [  0.014053945000000,  0.812110220000000,  0.743838140000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 28    coordinates: [  0.514053945000000,  0.812110220000000,  0.743838140000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 29    coordinates: [  0.298056275000000,  0.485946055000000,  0.743838140000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.798056275000000,  0.485946055000000,  0.743838140000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 31    coordinates: [  0.298056275000000,  0.985946055000000,  0.743838140000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 32    coordinates: [  0.798056275000000,  0.985946055000000,  0.743838140000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 33    coordinates: [  0.187889780000000,  0.201943725000000,  0.743838140000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.687889780000000,  0.201943725000000,  0.743838140000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 35    coordinates: [  0.187889780000000,  0.701943725000000,  0.743838140000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 36    coordinates: [  0.687889780000000,  0.701943725000000,  0.743838140000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 37    coordinates: [  0.312110220000000,  0.298056275000000,  0.256161860000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 38    coordinates: [  0.812110220000000,  0.298056275000000,  0.256161860000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 39    coordinates: [  0.312110220000000,  0.798056275000000,  0.256161860000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 40    coordinates: [  0.812110220000000,  0.798056275000000,  0.256161860000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 41    coordinates: [  0.485946055000000,  0.187889780000000,  0.256161860000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 42    coordinates: [  0.985946055000000,  0.187889780000000,  0.256161860000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 43    coordinates: [  0.485946055000000,  0.687889780000000,  0.256161860000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 44    coordinates: [  0.985946055000000,  0.687889780000000,  0.256161860000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 45    coordinates: [  0.201943725000000,  0.014053945000000,  0.256161860000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 46    coordinates: [  0.701943725000000,  0.014053945000000,  0.256161860000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 47    coordinates: [  0.201943725000000,  0.514053945000000,  0.256161860000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 48    coordinates: [  0.701943725000000,  0.514053945000000,  0.256161860000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 49    coordinates: [  0.347387280000000,  0.478776885000000,  0.077171470000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 50    coordinates: [  0.847387280000000,  0.478776885000000,  0.077171470000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 51    coordinates: [  0.347387280000000,  0.978776885000000,  0.077171470000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 52    coordinates: [  0.847387280000000,  0.978776885000000,  0.077171470000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 53    coordinates: [  0.131389605000000,  0.152612720000000,  0.077171470000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 54    coordinates: [  0.631389605000000,  0.152612720000000,  0.077171470000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 55    coordinates: [  0.131389605000000,  0.652612720000000,  0.077171470000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 56    coordinates: [  0.631389605000000,  0.652612720000000,  0.077171470000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 57    coordinates: [  0.021223115000000,  0.368610395000000,  0.077171470000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 58    coordinates: [  0.521223115000000,  0.368610395000000,  0.077171470000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 59    coordinates: [  0.021223115000000,  0.868610395000000,  0.077171470000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 60    coordinates: [  0.521223115000000,  0.868610395000000,  0.077171470000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 61    coordinates: [  0.145443555000000,  0.464722940000000,  0.589495200000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 62    coordinates: [  0.645443555000000,  0.464722940000000,  0.589495200000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 63    coordinates: [  0.145443555000000,  0.964722940000000,  0.589495200000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 64    coordinates: [  0.645443555000000,  0.964722940000000,  0.589495200000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 65    coordinates: [  0.319279385000000,  0.354556445000000,  0.589495200000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 66    coordinates: [  0.819279385000000,  0.354556445000000,  0.589495200000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 67    coordinates: [  0.319279385000000,  0.854556445000000,  0.589495200000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 68    coordinates: [  0.819279385000000,  0.854556445000000,  0.589495200000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 69    coordinates: [  0.035277060000000,  0.180720615000000,  0.589495200000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 70    coordinates: [  0.535277060000000,  0.180720615000000,  0.589495200000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 71    coordinates: [  0.035277060000000,  0.680720615000000,  0.589495200000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 72    coordinates: [  0.535277060000000,  0.680720615000000,  0.589495200000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 73    coordinates: [  0.180720615000000,  0.145443555000000,  0.410504800000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 74    coordinates: [  0.680720615000000,  0.145443555000000,  0.410504800000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 75    coordinates: [  0.180720615000000,  0.645443555000000,  0.410504800000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 76    coordinates: [  0.680720615000000,  0.645443555000000,  0.410504800000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 77    coordinates: [  0.464722940000000,  0.319279385000000,  0.410504800000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 78    coordinates: [  0.964722940000000,  0.319279385000000,  0.410504800000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 79    coordinates: [  0.464722940000000,  0.819279385000000,  0.410504800000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 80    coordinates: [  0.964722940000000,  0.819279385000000,  0.410504800000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 81    coordinates: [  0.354556445000000,  0.035277060000000,  0.410504800000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 82    coordinates: [  0.854556445000000,  0.035277060000000,  0.410504800000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 83    coordinates: [  0.354556445000000,  0.535277060000000,  0.410504800000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 84    coordinates: [  0.854556445000000,  0.535277060000000,  0.410504800000000 ]    mass: 18.998403    reduced_to: 33  - symbol: As # 85    coordinates: [  0.166666665000000,  0.333333335000000,  0.666666670000000 ]    mass: 74.921600    reduced_to: 85  - symbol: As # 86    coordinates: [  0.666666665000000,  0.333333335000000,  0.666666670000000 ]    mass: 74.921600    reduced_to: 85  - symbol: As # 87    coordinates: [  0.166666665000000,  0.833333335000000,  0.666666670000000 ]    mass: 74.921600    reduced_to: 85  - symbol: As # 88    coordinates: [  0.666666665000000,  0.833333335000000,  0.666666670000000 ]    mass: 74.921600    reduced_to: 85  - symbol: As # 89    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 85  - symbol: As # 90    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 85  - symbol: As # 91    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 85  - symbol: As # 92    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 85  - symbol: As # 93    coordinates: [  0.333333335000000,  0.166666665000000,  0.333333330000000 ]    mass: 74.921600    reduced_to: 85  - symbol: As # 94    coordinates: [  0.833333335000000,  0.166666665000000,  0.333333330000000 ]    mass: 74.921600    reduced_to: 85  - symbol: As # 95    coordinates: [  0.333333335000000,  0.666666665000000,  0.333333330000000 ]    mass: 74.921600    reduced_to: 85  - symbol: As # 96    coordinates: [  0.833333335000000,  0.666666665000000,  0.333333330000000 ]    mass: 74.921600    reduced_to: 85born_effective_charge:- # 1 (Li)  - [  1.210996790000000,  0.136889010000000,  0.000000000000000 ]  - [ -0.136889020000000,  1.210996790000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  1.280878360000000 ]- # 2 (F)  - [ -0.862359520000000,  0.229460300000000, -0.276756690000000 ]  - [  0.237554890000000, -0.831906580000000,  0.250057410000000 ]  - [ -0.274386390000000,  0.244362930000000, -0.850935050000000 ]- # 3 (F)  - [ -1.041743324241684, -0.133987602309100,  0.354934414820191 ]  - [ -0.125893012363865, -0.652522775758315,  0.114649619330815 ]  - [  0.348817699771992,  0.115444119073544, -0.850935050000000 ]- # 4 (F)  - [ -0.637296305745283, -0.107614583063762, -0.078177724820191 ]  - [ -0.099519992274308, -1.056969794254716, -0.364707029330815 ]  - [ -0.074431309771992, -0.359807049073544, -0.850935050000000 ]- # 5 (F)  - [ -1.041743324241684, -0.133987602309100,  0.354934414820191 ]  - [ -0.125893012363865, -0.652522775758315,  0.114649619330815 ]  - [  0.348817699771992,  0.115444119073544, -0.850935050000000 ]- # 6 (F)  - [ -0.637296305745283, -0.107614583063762, -0.078177724820191 ]  - [ -0.099519992274308, -1.056969794254716, -0.364707029330815 ]  - [ -0.074431309771992, -0.359807049073544, -0.850935050000000 ]- # 7 (F)  - [ -0.862359520000000,  0.229460300000000, -0.276756690000000 ]  - [  0.237554890000000, -0.831906580000000,  0.250057410000000 ]  - 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