# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0a94ad32-2253-424b-8517-2128fd83735d/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 K2H6PbO6 / R-3 (148) / materials id 643801](https://mdr.nims.go.jp/datasets/4b29ec5e-89af-444f-886d-13a0d47db825)

## 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: "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:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     3.424952063333336,     1.977397116666664,     3.988926599999996 ] # a  - [    -3.424952166666663,     1.977396936666664,     3.988926599999996 ] # b  - [     0.000000103333337,    -3.954794053333335,     3.988926599999996 ] # c  points:  - symbol: K  # 1    coordinates: [  0.700369230000000,  0.700369240000001,  0.700369230000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.299630770000000,  0.299630780000003,  0.299630770000000 ]    mass: 39.098300  - symbol: H  # 3    coordinates: [  0.611398690000000,  0.187036880000000,  0.761072320000000 ]    mass: 1.007940  - symbol: H  # 4    coordinates: [  0.187036850000000,  0.761072350000001,  0.611398690000000 ]    mass: 1.007940  - symbol: H  # 5    coordinates: [  0.761072320000000,  0.611398720000000,  0.187036850000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.388601300000000,  0.812963130000000,  0.238927670000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.812963140000000,  0.238927660000000,  0.388601300000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.238927670000000,  0.388601290000000,  0.812963140000000 ]    mass: 1.007940  - symbol: Pb # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 207.200000  - symbol: O  # 10    coordinates: [  0.796466020000000,  0.191649720000001,  0.696362160000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.191649690000000,  0.696362190000000,  0.796466020000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.696362160000000,  0.796466050000001,  0.191649690000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.203533980000000,  0.808350270000000,  0.303637840000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.808350300000000,  0.303637810000000,  0.203533980000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.303637840000000,  0.203533950000000,  0.808350300000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.145987440298642,     0.084285893000610,     0.083564669586383 ] # a*  - [    -0.145987444728327,     0.084285885371708,     0.083564669586383 ] # b*  - [     0.000000004429685,    -0.168571778372318,     0.083564669586383 ] # c*unit_cell:  lattice:  - [     6.849904230000000,     0.000000180000000,     0.000000000000000 ] # a  - [    -3.424952270000000,     5.932190990000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.966779799999999 ] # c  points:  - symbol: K  # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.367035900000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.966297440000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.700369230000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.299630770000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.033702560000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.632964100000000 ]    mass: 39.098300    reduced_to: 2  - symbol: H  # 7    coordinates: [  0.424896060000000,  0.425430310000000,  0.186502630000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.000534220000000,  0.575103940000000,  0.186502630000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.574569690000000,  0.999465780000000,  0.186502630000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.241770600000000,  0.907903030000000,  0.146830700000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.666132440000000,  0.758229400000000,  0.146830700000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.092096970000000,  0.333867560000000,  0.146830700000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.091562730000000,  0.758763640000000,  0.519835960000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 14    coordinates: [  0.667200890000000,  0.908437270000000,  0.519835960000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 15    coordinates: [  0.241236360000000,  0.332799110000000,  0.519835960000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 16    coordinates: [  0.908437270000000,  0.241236360000000,  0.480164040000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 17    coordinates: [  0.332799110000000,  0.091562730000000,  0.480164040000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 18    coordinates: [  0.758763640000000,  0.667200890000000,  0.480164040000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 19    coordinates: [  0.758229400000000,  0.092096970000000,  0.853169300000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 20    coordinates: [  0.333867560000000,  0.241770600000000,  0.853169300000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 21    coordinates: [  0.907903030000000,  0.666132440000000,  0.853169300000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 22    coordinates: [  0.575103940000000,  0.574569690000000,  0.813497370000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 23    coordinates: [  0.999465780000000,  0.424896060000000,  0.813497370000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 24    coordinates: [  0.425430310000000,  0.000534220000000,  0.813497370000000 ]    mass: 1.007940    reduced_to: 12  - symbol: Pb # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 25  - symbol: Pb # 26    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 207.200000    reduced_to: 25  - symbol: Pb # 27    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 207.200000    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.568306720000000,  0.531797140000000,  0.228159300000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.963490390000000,  0.431693280000000,  0.228159300000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.468202860000000,  0.036509610000000,  0.228159300000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.098359950000000,  0.801536190000000,  0.105174030000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.703176270000000,  0.901640050000000,  0.105174030000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.198463810000000,  0.296823730000000,  0.105174030000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.234973390000000,  0.865130480000000,  0.561492630000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 35    coordinates: [  0.630157060000000,  0.765026610000000,  0.561492630000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 36    coordinates: [  0.134869520000000,  0.369842940000000,  0.561492630000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 37    coordinates: [  0.765026610000000,  0.134869520000000,  0.438507370000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 38    coordinates: [  0.369842940000000,  0.234973390000000,  0.438507370000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 39    coordinates: [  0.865130480000000,  0.630157060000000,  0.438507370000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 40    coordinates: [  0.901640050000000,  0.198463810000000,  0.894825970000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 41    coordinates: [  0.296823730000000,  0.098359950000000,  0.894825970000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 42    coordinates: [  0.801536190000000,  0.703176270000000,  0.894825970000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 43    coordinates: [  0.431693280000000,  0.468202860000000,  0.771840700000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 44    coordinates: [  0.036509610000000,  0.568306720000000,  0.771840700000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 45    coordinates: [  0.531797140000000,  0.963490390000000,  0.771840700000000 ]    mass: 15.999400    reduced_to: 33supercell:  lattice:  - [     6.849904230000000,     0.000000180000000,     0.000000000000000 ] # a  - [    -3.424952270000000,     5.932190990000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.966779799999999 ] # c  points:  - symbol: K  # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.367035900000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.966297440000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.700369230000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.299630770000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.033702560000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.632964100000000 ]    mass: 39.098300    reduced_to: 2  - symbol: H  # 7    coordinates: [  0.424896060000000,  0.425430310000000,  0.186502630000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.000534220000000,  0.575103940000000,  0.186502630000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.574569690000000,  0.999465780000000,  0.186502630000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.241770600000000,  0.907903030000000,  0.146830700000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.666132440000000,  0.758229400000000,  0.146830700000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.092096970000000,  0.333867560000000,  0.146830700000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.091562730000000,  0.758763640000000,  0.519835960000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 14    coordinates: [  0.667200890000000,  0.908437270000000,  0.519835960000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 15    coordinates: [  0.241236360000000,  0.332799110000000,  0.519835960000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 16    coordinates: [  0.908437270000000,  0.241236360000000,  0.480164040000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 17    coordinates: [  0.332799110000000,  0.091562730000000,  0.480164040000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 18    coordinates: [  0.758763640000000,  0.667200890000000,  0.480164040000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 19    coordinates: [  0.758229400000000,  0.092096970000000,  0.853169300000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 20    coordinates: [  0.333867560000000,  0.241770600000000,  0.853169300000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 21    coordinates: [  0.907903030000000,  0.666132440000000,  0.853169300000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 22    coordinates: [  0.575103940000000,  0.574569690000000,  0.813497370000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 23    coordinates: [  0.999465780000000,  0.424896060000000,  0.813497370000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 24    coordinates: [  0.425430310000000,  0.000534220000000,  0.813497370000000 ]    mass: 1.007940    reduced_to: 12  - symbol: Pb # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 25  - symbol: Pb # 26    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 207.200000    reduced_to: 25  - symbol: Pb # 27    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 207.200000    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.568306720000000,  0.531797140000000,  0.228159300000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.963490390000000,  0.431693280000000,  0.228159300000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.468202860000000,  0.036509610000000,  0.228159300000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.098359950000000,  0.801536190000000,  0.105174030000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.703176270000000,  0.901640050000000,  0.105174030000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.198463810000000,  0.296823730000000,  0.105174030000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.234973390000000,  0.865130480000000,  0.561492630000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 35    coordinates: [  0.630157060000000,  0.765026610000000,  0.561492630000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 36    coordinates: [  0.134869520000000,  0.369842940000000,  0.561492630000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 37    coordinates: [  0.765026610000000,  0.134869520000000,  0.438507370000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 38    coordinates: [  0.369842940000000,  0.234973390000000,  0.438507370000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 39    coordinates: [  0.865130480000000,  0.630157060000000,  0.438507370000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 40    coordinates: [  0.901640050000000,  0.198463810000000,  0.894825970000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 41    coordinates: [  0.296823730000000,  0.098359950000000,  0.894825970000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 42    coordinates: [  0.801536190000000,  0.703176270000000,  0.894825970000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 43    coordinates: [  0.431693280000000,  0.468202860000000,  0.771840700000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 44    coordinates: [  0.036509610000000,  0.568306720000000,  0.771840700000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 45    coordinates: [  0.531797140000000,  0.963490390000000,  0.771840700000000 ]    mass: 15.999400    reduced_to: 33displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000002627774,  0.0000000000000000 ]  forces:  - [  -0.0196734400000000,  0.0000898400000000, -0.0006478800000000 ]  - [  -0.0002302700000000, -0.0000000300000000,  0.0007446300000000 ]  - [   0.0002357400000000, -0.0000040800000000, -0.0007436600000000 ]  - [   0.0031456500000000,  0.0000196100000000,  0.0007393300000000 ]  - [   0.0002350200000000,  0.0000041000000000, -0.0007449000000000 ]  - [   0.0002466400000000, -0.0000018200000000,  0.0007488300000000 ]  - [  -0.0006252800000000, -0.0008406400000000, -0.0011916000000000 ]  - [   0.0012650400000000,  0.0003552000000000,  0.0029861500000000 ]  - [  -0.0003743400000000,  0.0010490100000000, -0.0001665200000000 ]  - [   0.0000068300000000, -0.0005924800000000,  0.0002153500000000 ]  - [   0.0003014600000000,  0.0005787200000000, -0.0020817700000000 ]  - [  -0.0012055800000000,  0.0005980700000000,  0.0002237000000000 ]  - [   0.0028937600000000, -0.0008964300000000, -0.0026740700000000 ]  - [   0.0008917000000000,  0.0026054000000000,  0.0026902200000000 ]  - [  -0.0008198100000000, -0.0012169600000000,  0.0016617000000000 ]  - [   0.0006532900000000,  0.0008083100000000, -0.0012465100000000 ]  - [   0.0001771500000000, -0.0018447100000000, -0.0005951200000000 ]  - [   0.0023600900000000, -0.0005829700000000,  0.0002271800000000 ]  - [  -0.0001885200000000, -0.0000937100000000,  0.0005148400000000 ]  - [   0.0001022700000000,  0.0000171100000000,  0.0005860800000000 ]  - [   0.0002121500000000, -0.0001329700000000,  0.0005332000000000 ]  - [   0.0002347600000000,  0.0000944600000000, -0.0004619400000000 ]  - [  -0.0001185400000000, -0.0000049400000000, -0.0005792800000000 ]  - [  -0.0002116100000000,  0.0000859400000000, -0.0005904400000000 ]  - [   0.0011233800000000, -0.0002521300000000, -0.0000020100000000 ]  - [   0.0092546800000000,  0.0004320300000000, -0.0000261800000000 ]  - [  -0.0033945800000000,  0.0001045900000000, -0.0000252900000000 ]  - [   0.0034963100000000, -0.0015924700000000, -0.0037523300000000 ]  - [   0.0015943500000000,  0.0009962100000000,  0.0019661000000000 ]  - [   0.0010202100000000,  0.0000790400000000,  0.0006683800000000 ]  - [  -0.0011091400000000,  0.0013120100000000, -0.0009862900000000 ]  - [   0.0003882200000000, -0.0008189100000000,  0.0014115200000000 ]  - [   0.0007409000000000, -0.0003016400000000,  0.0005616600000000 ]  - [   0.0014355800000000, -0.0002941500000000, -0.0000391800000000 ]  - [   0.0003039600000000,  0.0000317300000000, -0.0003511800000000 ]  - 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