# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5625e761-99ad-425e-8b42-84a2deb9bd85/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 K2Pb(SO4)2 / R-3m (166) / materials id 21099](https://mdr.nims.go.jp/datasets/01fd0db3-9c32-4e7b-9c27-3a1798de6bc2)

## 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-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:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     2.748568316666669,     1.586886656666665,     6.977145746666659 ] # a  - [    -2.748568313333331,     1.586886656666665,     6.977145746666659 ] # b  - [    -0.000000003333331,    -3.173773313333335,     6.977145746666659 ] # c  points:  - symbol: O  # 1    coordinates: [  0.277927720000000,  0.720926840000000,  0.277927720000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.277927720000000,  0.277927730000000,  0.720926830000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.720926830000000,  0.277927730000000,  0.277927720000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.279073160000000,  0.722072280000001,  0.722072270000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.722072270000000,  0.279073170000001,  0.722072270000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.669421780000000,  0.669421770000000,  0.669421780000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.330578220000000,  0.330578220000001,  0.330578220000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.722072270000000,  0.722072280000001,  0.279073160000000 ]    mass: 15.999400  - symbol: S  # 9    coordinates: [  0.401144390000000,  0.401144400000000,  0.401144390000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.598855600000000,  0.598855610000001,  0.598855600000000 ]    mass: 32.065000  - symbol: K  # 11    coordinates: [  0.202071820000000,  0.202071820000001,  0.202071820000000 ]    mass: 39.098300  - symbol: K  # 12    coordinates: [  0.797928190000000,  0.797928180000000,  0.797928190000000 ]    mass: 39.098300  - symbol: Pb # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 207.200000  reciprocal_lattice: # without 2pi  - [     0.181912887982921,     0.105027454647309,     0.047775027989430 ] # a*  - [    -0.181912887982921,     0.105027455029426,     0.047775027989430 ] # b*  - [    -0.000000000000000,    -0.210054909676735,     0.047775027989430 ] # c*unit_cell:  lattice:  - [     5.497136630000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.748568310000000,     4.760659970000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.931437240000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.185666960000000,  0.814333040000000,  0.092260760000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.185666960000000,  0.371333930000000,  0.092260760000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.628666070000000,  0.814333040000000,  0.092260760000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.038000590000000,  0.519000300000000,  0.241072570000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.480999700000000,  0.519000300000000,  0.241072570000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.002755110000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.330578220000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.480999700000000,  0.961999410000000,  0.241072570000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.852333630000000,  0.147666370000000,  0.425594100000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.852333630000000,  0.704667260000000,  0.425594100000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 11    coordinates: [  0.295332740000000,  0.147666370000000,  0.425594100000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 12    coordinates: [  0.704667260000000,  0.852333630000000,  0.574405900000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 13    coordinates: [  0.147666370000000,  0.852333630000000,  0.574405900000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 14    coordinates: [  0.333333330000000,  0.666666670000000,  0.336088450000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 15    coordinates: [  0.666666670000000,  0.333333330000000,  0.663911550000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 16    coordinates: [  0.147666370000000,  0.295332740000000,  0.574405900000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 17    coordinates: [  0.519000300000000,  0.480999700000000,  0.758927430000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.519000300000000,  0.038000590000000,  0.758927430000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 19    coordinates: [  0.961999410000000,  0.480999700000000,  0.758927430000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 20    coordinates: [  0.371333930000000,  0.185666960000000,  0.907739240000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 21    coordinates: [  0.814333040000000,  0.185666960000000,  0.907739240000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.669421780000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 23    coordinates: [  0.333333330000000,  0.666666670000000,  0.997244890000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 24    coordinates: [  0.814333040000000,  0.628666070000000,  0.907739240000000 ]    mass: 15.999400    reduced_to: 8  - symbol: S  # 25    coordinates: [  0.333333330000000,  0.666666670000000,  0.067811060000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.333333330000000,  0.666666670000000,  0.265522270000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.401144390000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.598855610000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 29    coordinates: [  0.666666670000000,  0.333333330000000,  0.734477730000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 30    coordinates: [  0.666666670000000,  0.333333330000000,  0.932188940000000 ]    mass: 32.065000    reduced_to: 26  - symbol: K  # 31    coordinates: [  0.000000000000000,  0.000000000000000,  0.202071820000000 ]    mass: 39.098300    reduced_to: 31  - symbol: K  # 32    coordinates: [  0.666666670000000,  0.333333330000000,  0.131261520000000 ]    mass: 39.098300    reduced_to: 32  - symbol: K  # 33    coordinates: [  0.666666670000000,  0.333333330000000,  0.535405150000000 ]    mass: 39.098300    reduced_to: 31  - symbol: K  # 34    coordinates: [  0.333333330000000,  0.666666670000000,  0.464594850000000 ]    mass: 39.098300    reduced_to: 32  - symbol: K  # 35    coordinates: [  0.333333330000000,  0.666666670000000,  0.868738480000000 ]    mass: 39.098300    reduced_to: 31  - symbol: K  # 36    coordinates: [  0.000000000000000,  0.000000000000000,  0.797928180000000 ]    mass: 39.098300    reduced_to: 32  - symbol: Pb # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 37  - symbol: Pb # 38    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 207.200000    reduced_to: 37  - symbol: Pb # 39    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 207.200000    reduced_to: 37supercell:  lattice:  - [     5.497136630000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.748568310000000,     4.760659970000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.931437240000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.185666960000000,  0.814333040000000,  0.092260760000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.185666960000000,  0.371333930000000,  0.092260760000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.628666070000000,  0.814333040000000,  0.092260760000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.038000590000000,  0.519000300000000,  0.241072570000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.480999700000000,  0.519000300000000,  0.241072570000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.002755110000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.330578220000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.480999700000000,  0.961999410000000,  0.241072570000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.852333630000000,  0.147666370000000,  0.425594100000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.852333630000000,  0.704667260000000,  0.425594100000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 11    coordinates: [  0.295332740000000,  0.147666370000000,  0.425594100000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 12    coordinates: [  0.704667260000000,  0.852333630000000,  0.574405900000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 13    coordinates: [  0.147666370000000,  0.852333630000000,  0.574405900000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 14    coordinates: [  0.333333330000000,  0.666666670000000,  0.336088450000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 15    coordinates: [  0.666666670000000,  0.333333330000000,  0.663911550000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 16    coordinates: [  0.147666370000000,  0.295332740000000,  0.574405900000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 17    coordinates: [  0.519000300000000,  0.480999700000000,  0.758927430000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.519000300000000,  0.038000590000000,  0.758927430000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 19    coordinates: [  0.961999410000000,  0.480999700000000,  0.758927430000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 20    coordinates: [  0.371333930000000,  0.185666960000000,  0.907739240000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 21    coordinates: [  0.814333040000000,  0.185666960000000,  0.907739240000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.669421780000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 23    coordinates: [  0.333333330000000,  0.666666670000000,  0.997244890000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 24    coordinates: [  0.814333040000000,  0.628666070000000,  0.907739240000000 ]    mass: 15.999400    reduced_to: 8  - symbol: S  # 25    coordinates: [  0.333333330000000,  0.666666670000000,  0.067811060000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.333333330000000,  0.666666670000000,  0.265522270000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.401144390000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.598855610000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 29    coordinates: [  0.666666670000000,  0.333333330000000,  0.734477730000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 30    coordinates: [  0.666666670000000,  0.333333330000000,  0.932188940000000 ]    mass: 32.065000    reduced_to: 26  - symbol: K  # 31    coordinates: [  0.000000000000000,  0.000000000000000,  0.202071820000000 ]    mass: 39.098300    reduced_to: 31  - symbol: K  # 32    coordinates: [  0.666666670000000,  0.333333330000000,  0.131261520000000 ]    mass: 39.098300    reduced_to: 32  - symbol: K  # 33    coordinates: [  0.666666670000000,  0.333333330000000,  0.535405150000000 ]    mass: 39.098300    reduced_to: 31  - symbol: K  # 34    coordinates: [  0.333333330000000,  0.666666670000000,  0.464594850000000 ]    mass: 39.098300    reduced_to: 32  - symbol: K  # 35    coordinates: [  0.333333330000000,  0.666666670000000,  0.868738480000000 ]    mass: 39.098300    reduced_to: 31  - symbol: K  # 36    coordinates: [  0.000000000000000,  0.000000000000000,  0.797928180000000 ]    mass: 39.098300    reduced_to: 32  - symbol: Pb # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 37  - symbol: Pb # 38    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 207.200000    reduced_to: 37  - symbol: Pb # 39    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 207.200000    reduced_to: 37displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.2972855700000000,  0.1308838600000000,  0.0988473700000000 ]  - [   0.0051830200000000, -0.0241001400000000, -0.0054917200000000 ]  - [   0.0594715200000000, -0.0067880600000000, -0.0090344800000000 ]  - [  -0.0009665600000000, -0.0000134500000000, -0.0007001400000000 ]  - [   0.0000246900000000, -0.0002220300000000,  0.0006411100000000 ]  - [   0.0015045200000000,  0.0005088900000000,  0.0002690400000000 ]  - [  -0.0000096800000000,  0.0000072400000000, -0.0006090900000000 ]  - [  -0.0004250400000000,  0.0003353200000000,  0.0003642300000000 ]  - [  -0.0001871000000000,  0.0001091500000000, -0.0000888600000000 ]  - [   0.0000030100000000, -0.0002293300000000, -0.0001003100000000 ]  - [   0.0002229100000000,  0.0001264100000000, -0.0001203500000000 ]  - [  -0.0002439600000000, -0.0001416500000000, -0.0000974000000000 ]  - [   0.0002407100000000, -0.0001396400000000, -0.0001002000000000 ]  - [  -0.0002197600000000, -0.0001173200000000,  0.0002210700000000 ]  - [   0.0000129500000000, -0.0000053700000000, -0.0004348900000000 ]  - [   0.0000002000000000,  0.0002821800000000, -0.0000993900000000 ]  - [  -0.0001787000000000,  0.0001036700000000, -0.0000997100000000 ]  - [   0.0000289800000000, -0.0002327000000000, -0.0000287700000000 ]  - [   0.0002179200000000,  0.0000931100000000, -0.0000280100000000 ]  - [   0.0010575200000000,  0.0000766700000000, -0.0005679400000000 ]  - [   0.0054995800000000, -0.0032252500000000,  0.0027571400000000 ]  - [   0.0000002600000000, -0.0000010800000000,  0.0002025500000000 ]  - [   0.0038950500000000, -0.0108889300000000, -0.0165025500000000 ]  - [   0.0003381900000000, -0.0004731000000000, -0.0007346500000000 ]  - [   0.2327188600000000, -0.0940431300000000, -0.0710430100000000 ]  - [   0.0015321200000000,  0.0003951900000000, -0.0007542900000000 ]  - [  -0.0000306600000000, -0.0000006300000000,  0.0007833700000000 ]  - [   0.0000005500000000, -0.0000032900000000, -0.0002902500000000 ]  - [  -0.0000782000000000,  0.0000441300000000,  0.0005341100000000 ]  - [  -0.0047485200000000,  0.0028316100000000,  0.0024816200000000 ]  - [  -0.0009853100000000,  0.0001980700000000, -0.0020515500000000 ]  - [   0.0014442800000000,  0.0015928700000000, -0.0011760200000000 ]  - [   0.0000007500000000,  0.0000001000000000,  0.0001364600000000 ]  - [   0.0000000800000000, -0.0000005800000000,  0.0000849600000000 ]  - [   0.0000381600000000, -0.0000594600000000,  0.0014531100000000 ]  - [   0.0000908500000000, -0.0000520700000000, -0.0000375800000000 ]  - [  -0.0080165000000000,  0.0031877400000000,  0.0010330200000000 ]  - [  -0.0001601300000000, -0.0000337000000000,  0.0001426700000000 ]  - [   0.0000090000000000, -0.0000052800000000,  0.0002393400000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.2836815200000000, -0.1221332800000000, -0.0925182700000000 ]  - [  -0.0053781300000000,  0.0235102700000000,  0.0055096200000000 ]  - [  -0.0574060800000000,  0.0069702500000000,  0.0089386600000000 ]  - [   0.0004690100000000, -0.0002646700000000,  0.0006095800000000 ]  - [   0.0004640700000000, -0.0000654400000000, -0.0007100600000000 ]  - [  -0.0015310600000000, -0.0005318300000000,  0.0004189400000000 ]  - [   0.0000138000000000, -0.0000063500000000, -0.0000565400000000 ]  - [   0.0004119100000000,  0.0002461500000000, -0.0004589400000000 ]  - [  -0.0003217000000000,  0.0001882000000000,  0.0001165300000000 ]  - [  -0.0000001400000000, -0.0003668400000000,  0.0001301800000000 ]  - [   0.0002802300000000,  0.0001642200000000,  0.0001400900000000 ]  - [  -0.0002634500000000, -0.0001535400000000,  0.0000581700000000 ]  - [   0.0002674600000000, -0.0001568700000000,  0.0000581300000000 ]  - [   0.0002132900000000,  0.0001188600000000,  0.0003197500000000 ]  - [  -0.0000095700000000,  0.0000067000000000, -0.0001460500000000 ]  - [  -0.0000011500000000,  0.0003113100000000,  0.0000531500000000 ]  - [  -0.0003211900000000,  0.0001857700000000,  0.0001644900000000 ]  - [  -0.0000269700000000, -0.0003491500000000,  0.0000949000000000 ]  - [   0.0002848800000000,  0.0001959700000000,  0.0000910000000000 ]  - [  -0.0015041500000000, -0.0003302500000000,  0.0005078800000000 ]  - 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