# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/60ac712c-f6df-4572-b379-2c87873e4ccf/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 Li3AlF6 / Pna2_1 (33) / materials id 556020](https://mdr.nims.go.jp/datasets/8c1609a8-afac-4f04-aafb-c768231b72ab)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "Pna2_1"  number: 33  Hall_symbol: "P 2c -2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     9.470212220000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.197905490000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.866034330000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.125166460000000,  0.146072650000000,  0.992817270000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.895577310000000,  0.452721290000000,  0.004846630000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.625166460000000,  0.353927350000000,  0.992817270000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.104422690000000,  0.547278710000000,  0.504846630000000 ]    mass: 6.941000  - symbol: Li # 5    coordinates: [  0.853852880000000,  0.047660950000000,  0.997969990000000 ]    mass: 6.941000  - symbol: Li # 6    coordinates: [  0.146147120000000,  0.952339050000000,  0.497969990000000 ]    mass: 6.941000  - symbol: Li # 7    coordinates: [  0.874833540000000,  0.853927350000000,  0.492817270000000 ]    mass: 6.941000  - symbol: Li # 8    coordinates: [  0.374833540000000,  0.646072650000000,  0.492817270000000 ]    mass: 6.941000  - symbol: Li # 9    coordinates: [  0.604422690000000,  0.952721290000000,  0.504846630000000 ]    mass: 6.941000  - symbol: Li # 10    coordinates: [  0.646147120000000,  0.547660950000000,  0.497969990000000 ]    mass: 6.941000  - symbol: Li # 11    coordinates: [  0.395577310000000,  0.047278710000000,  0.004846630000000 ]    mass: 6.941000  - symbol: Li # 12    coordinates: [  0.353852880000000,  0.452339050000000,  0.997969990000000 ]    mass: 6.941000  - symbol: Al # 13    coordinates: [  0.128551460000000,  0.760119800000000,  0.000139680000000 ]    mass: 26.981539  - symbol: Al # 14    coordinates: [  0.871448540000000,  0.239880200000000,  0.500139680000000 ]    mass: 26.981539  - symbol: Al # 15    coordinates: [  0.371448540000000,  0.260119800000000,  0.500139680000000 ]    mass: 26.981539  - symbol: Al # 16    coordinates: [  0.628551460000000,  0.739880200000000,  0.000139680000000 ]    mass: 26.981539  - symbol: F  # 17    coordinates: [  0.737157810000000,  0.733271320000000,  0.305165370000000 ]    mass: 18.998403  - symbol: F  # 18    coordinates: [  0.774952660000000,  0.065190100000000,  0.360542200000000 ]    mass: 18.998403  - symbol: F  # 19    coordinates: [  0.524375830000000,  0.742941950000000,  0.688132500000000 ]    mass: 18.998403  - symbol: F  # 20    coordinates: [  0.971582340000000,  0.403308670000000,  0.648806680000000 ]    mass: 18.998403  - symbol: F  # 21    coordinates: [  0.028417660000000,  0.596691330000000,  0.148806680000000 ]    mass: 18.998403  - symbol: F  # 22    coordinates: [  0.246147760000000,  0.618036400000000,  0.825263860000000 ]    mass: 18.998403  - symbol: F  # 23    coordinates: [  0.024375830000000,  0.757058050000000,  0.688132500000000 ]    mass: 18.998403  - symbol: F  # 24    coordinates: [  0.471582340000000,  0.096691330000000,  0.648806680000000 ]    mass: 18.998403  - symbol: F  # 25    coordinates: [  0.475624170000000,  0.257058050000000,  0.188132500000000 ]    mass: 18.998403  - symbol: F  # 26    coordinates: [  0.753852240000000,  0.381963600000000,  0.325263860000000 ]    mass: 18.998403  - symbol: F  # 27    coordinates: [  0.012458220000000,  0.910347390000000,  0.169145850000000 ]    mass: 18.998403  - symbol: F  # 28    coordinates: [  0.528417660000000,  0.903308670000000,  0.148806680000000 ]    mass: 18.998403  - symbol: F  # 29    coordinates: [  0.512458220000000,  0.589652610000000,  0.169145850000000 ]    mass: 18.998403  - symbol: F  # 30    coordinates: [  0.274952660000000,  0.434809900000000,  0.360542200000000 ]    mass: 18.998403  - symbol: F  # 31    coordinates: [  0.237157810000000,  0.766728680000000,  0.305165370000000 ]    mass: 18.998403  - symbol: F  # 32    coordinates: [  0.225047340000000,  0.934809900000000,  0.860542200000000 ]    mass: 18.998403  - symbol: F  # 33    coordinates: [  0.487541780000000,  0.410347390000000,  0.669145850000000 ]    mass: 18.998403  - symbol: F  # 34    coordinates: [  0.253852240000000,  0.118036400000000,  0.325263860000000 ]    mass: 18.998403  - symbol: F  # 35    coordinates: [  0.725047340000000,  0.565190100000000,  0.860542200000000 ]    mass: 18.998403  - symbol: F  # 36    coordinates: [  0.975624170000000,  0.242941950000000,  0.188132500000000 ]    mass: 18.998403  - symbol: F  # 37    coordinates: [  0.262842190000000,  0.266728680000000,  0.805165370000000 ]    mass: 18.998403  - symbol: F  # 38    coordinates: [  0.987541780000000,  0.089652610000000,  0.669145850000000 ]    mass: 18.998403  - symbol: F  # 39    coordinates: [  0.762842190000000,  0.233271320000000,  0.805165370000000 ]    mass: 18.998403  - symbol: F  # 40    coordinates: [  0.746147760000000,  0.881963600000000,  0.825263860000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [     0.105594254570992,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.121982377232797,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.205506153919798 ] # c*unit_cell:  lattice:  - [     9.470212220000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.197905490000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.866034330000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.125166460000000,  0.146072650000000,  0.992817270000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.895577310000000,  0.452721290000000,  0.004846630000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.625166460000000,  0.353927350000000,  0.992817270000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.104422690000000,  0.547278710000000,  0.504846630000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.853852880000000,  0.047660950000000,  0.997969990000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.146147120000000,  0.952339050000000,  0.497969990000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.874833540000000,  0.853927350000000,  0.492817270000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.374833540000000,  0.646072650000000,  0.492817270000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 9    coordinates: [  0.604422690000000,  0.952721290000000,  0.504846630000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.646147120000000,  0.547660950000000,  0.497969990000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 11    coordinates: [  0.395577310000000,  0.047278710000000,  0.004846630000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 12    coordinates: [  0.353852880000000,  0.452339050000000,  0.997969990000000 ]    mass: 6.941000    reduced_to: 12  - symbol: Al # 13    coordinates: [  0.128551460000000,  0.760119800000000,  0.000139680000000 ]    mass: 26.981539    reduced_to: 13  - symbol: Al # 14    coordinates: [  0.871448540000000,  0.239880200000000,  0.500139680000000 ]    mass: 26.981539    reduced_to: 14  - symbol: Al # 15    coordinates: [  0.371448540000000,  0.260119800000000,  0.500139680000000 ]    mass: 26.981539    reduced_to: 15  - symbol: Al # 16    coordinates: [  0.628551460000000,  0.739880200000000,  0.000139680000000 ]    mass: 26.981539    reduced_to: 16  - symbol: F  # 17    coordinates: [  0.737157810000000,  0.733271320000000,  0.305165370000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.774952660000000,  0.065190100000000,  0.360542200000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.524375830000000,  0.742941950000000,  0.688132500000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.971582340000000,  0.403308670000000,  0.648806680000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 21    coordinates: [  0.028417660000000,  0.596691330000000,  0.148806680000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.246147760000000,  0.618036400000000,  0.825263860000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.024375830000000,  0.757058050000000,  0.688132500000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.471582340000000,  0.096691330000000,  0.648806680000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 25    coordinates: [  0.475624170000000,  0.257058050000000,  0.188132500000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.753852240000000,  0.381963600000000,  0.325263860000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 27    coordinates: [  0.012458220000000,  0.910347390000000,  0.169145850000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 28    coordinates: [  0.528417660000000,  0.903308670000000,  0.148806680000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 29    coordinates: [  0.512458220000000,  0.589652610000000,  0.169145850000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.274952660000000,  0.434809900000000,  0.360542200000000 ]    mass: 18.998403    reduced_to: 30  - symbol: F  # 31    coordinates: [  0.237157810000000,  0.766728680000000,  0.305165370000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 32    coordinates: [  0.225047340000000,  0.934809900000000,  0.860542200000000 ]    mass: 18.998403    reduced_to: 32  - symbol: F  # 33    coordinates: [  0.487541780000000,  0.410347390000000,  0.669145850000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.253852240000000,  0.118036400000000,  0.325263860000000 ]    mass: 18.998403    reduced_to: 34  - symbol: F  # 35    coordinates: [  0.725047340000000,  0.565190100000000,  0.860542200000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 36    coordinates: [  0.975624170000000,  0.242941950000000,  0.188132500000000 ]    mass: 18.998403    reduced_to: 36  - symbol: F  # 37    coordinates: [  0.262842190000000,  0.266728680000000,  0.805165370000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.987541780000000,  0.089652610000000,  0.669145850000000 ]    mass: 18.998403    reduced_to: 38  - symbol: F  # 39    coordinates: [  0.762842190000000,  0.233271320000000,  0.805165370000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 40    coordinates: [  0.746147760000000,  0.881963600000000,  0.825263860000000 ]    mass: 18.998403    reduced_to: 40supercell:  lattice:  - [     9.470212220000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.197905490000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.732068659999999 ] # c  points:  - symbol: Li # 1    coordinates: [  0.125166460000000,  0.146072650000000,  0.496408635000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.125166460000000,  0.146072650000000,  0.996408635000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.895577310000000,  0.452721290000000,  0.002423315000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.895577310000000,  0.452721290000000,  0.502423315000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 5    coordinates: [  0.625166460000000,  0.353927350000000,  0.496408635000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.625166460000000,  0.353927350000000,  0.996408635000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 7    coordinates: [  0.104422690000000,  0.547278710000000,  0.252423315000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.104422690000000,  0.547278710000000,  0.752423315000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 9    coordinates: [  0.853852880000000,  0.047660950000000,  0.498984995000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.853852880000000,  0.047660950000000,  0.998984995000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 11    coordinates: [  0.146147120000000,  0.952339050000000,  0.248984995000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 12    coordinates: [  0.146147120000000,  0.952339050000000,  0.748984995000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 13    coordinates: [  0.874833540000000,  0.853927350000000,  0.246408635000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 14    coordinates: [  0.874833540000000,  0.853927350000000,  0.746408635000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 15    coordinates: [  0.374833540000000,  0.646072650000000,  0.246408635000000 ]    mass: 6.941000    reduced_to: 15  - symbol: Li # 16    coordinates: [  0.374833540000000,  0.646072650000000,  0.746408635000000 ]    mass: 6.941000    reduced_to: 15  - symbol: Li # 17    coordinates: [  0.604422690000000,  0.952721290000000,  0.252423315000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 18    coordinates: [  0.604422690000000,  0.952721290000000,  0.752423315000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 19    coordinates: [  0.646147120000000,  0.547660950000000,  0.248984995000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 20    coordinates: [  0.646147120000000,  0.547660950000000,  0.748984995000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 21    coordinates: [  0.395577310000000,  0.047278710000000,  0.002423315000000 ]    mass: 6.941000    reduced_to: 21  - symbol: Li # 22    coordinates: [  0.395577310000000,  0.047278710000000,  0.502423315000000 ]    mass: 6.941000    reduced_to: 21  - symbol: Li # 23    coordinates: [  0.353852880000000,  0.452339050000000,  0.498984995000000 ]    mass: 6.941000    reduced_to: 23  - symbol: Li # 24    coordinates: [  0.353852880000000,  0.452339050000000,  0.998984995000000 ]    mass: 6.941000    reduced_to: 23  - symbol: Al # 25    coordinates: [  0.128551460000000,  0.760119800000000,  0.000069840000000 ]    mass: 26.981539    reduced_to: 25  - symbol: Al # 26    coordinates: [  0.128551460000000,  0.760119800000000,  0.500069840000000 ]    mass: 26.981539    reduced_to: 25  - symbol: Al # 27    coordinates: [  0.871448540000000,  0.239880200000000,  0.250069840000000 ]    mass: 26.981539    reduced_to: 27  - symbol: Al # 28    coordinates: [  0.871448540000000,  0.239880200000000,  0.750069840000000 ]    mass: 26.981539    reduced_to: 27  - symbol: Al # 29    coordinates: [  0.371448540000000,  0.260119800000000,  0.250069840000000 ]    mass: 26.981539    reduced_to: 29  - symbol: Al # 30    coordinates: [  0.371448540000000,  0.260119800000000,  0.750069840000000 ]    mass: 26.981539    reduced_to: 29  - symbol: Al # 31    coordinates: [  0.628551460000000,  0.739880200000000,  0.000069840000000 ]    mass: 26.981539    reduced_to: 31  - symbol: Al # 32    coordinates: [  0.628551460000000,  0.739880200000000,  0.500069840000000 ]    mass: 26.981539    reduced_to: 31  - symbol: F  # 33    coordinates: [  0.737157810000000,  0.733271320000000,  0.152582685000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.737157810000000,  0.733271320000000,  0.652582685000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 35    coordinates: [  0.774952660000000,  0.065190100000000,  0.180271100000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 36    coordinates: [  0.774952660000000,  0.065190100000000,  0.680271100000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 37    coordinates: [  0.524375830000000,  0.742941950000000,  0.344066250000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.524375830000000,  0.742941950000000,  0.844066250000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 39    coordinates: [  0.971582340000000,  0.403308670000000,  0.324403340000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 40    coordinates: [  0.971582340000000,  0.403308670000000,  0.824403340000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 41    coordinates: [  0.028417660000000,  0.596691330000000,  0.074403340000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 42    coordinates: [  0.028417660000000,  0.596691330000000,  0.574403340000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 43    coordinates: [  0.246147760000000,  0.618036400000000,  0.412631930000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 44    coordinates: [  0.246147760000000,  0.618036400000000,  0.912631930000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 45    coordinates: [  0.024375830000000,  0.757058050000000,  0.344066250000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 46    coordinates: [  0.024375830000000,  0.757058050000000,  0.844066250000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 47    coordinates: [  0.471582340000000,  0.096691330000000,  0.324403340000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 48    coordinates: [  0.471582340000000,  0.096691330000000,  0.824403340000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 49    coordinates: [  0.475624170000000,  0.257058050000000,  0.094066250000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 50    coordinates: [  0.475624170000000,  0.257058050000000,  0.594066250000000 ]    mass: 18.998403    reduced_to: 49  - 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