# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1a0728ec-c029-4b75-b726-05e8bf0d16f3/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 K2Hg(PSe3)2 / P2_1/c (14) / materials id 568855](https://mdr.nims.go.jp/datasets/800c7a76-1844-445f-86e3-69bf8319e0c7)

## 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: "P2_1/c"  number: 14  Hall_symbol: "-P 2ybc"supercell_matrix:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    12.829673010000000,     0.000000000000000,    -0.173370300000000 ] # a  - [     0.000000000000000,     7.115850840000000,     0.000000000000000 ] # b  - [    -5.086271630000000,     0.000000000000000,    13.636095429999999 ] # c  points:  - symbol: K  # 1    coordinates: [  0.088459320000000,  0.467239060000000,  0.717318010000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.398833220000000,  0.041949820000000,  0.125158310000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.088459320000000,  0.032760940000000,  0.217318010000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.601166780000000,  0.958050180000000,  0.874841690000000 ]    mass: 39.098300  - symbol: K  # 5    coordinates: [  0.911540680000000,  0.967239060000000,  0.782681990000000 ]    mass: 39.098300  - symbol: K  # 6    coordinates: [  0.911540680000000,  0.532760940000000,  0.282681990000000 ]    mass: 39.098300  - symbol: K  # 7    coordinates: [  0.601166780000000,  0.541949820000000,  0.374841690000000 ]    mass: 39.098300  - symbol: K  # 8    coordinates: [  0.398833220000000,  0.458050180000000,  0.625158310000000 ]    mass: 39.098300  - symbol: Hg # 9    coordinates: [  0.759423110000000,  0.379896020000000,  0.027840080000000 ]    mass: 200.590000  - symbol: Hg # 10    coordinates: [  0.759423110000000,  0.120103980000000,  0.527840080000000 ]    mass: 200.590000  - symbol: Hg # 11    coordinates: [  0.240576890000000,  0.620103980000000,  0.972159920000000 ]    mass: 200.590000  - symbol: Hg # 12    coordinates: [  0.240576890000000,  0.879896020000000,  0.472159920000000 ]    mass: 200.590000  - symbol: P  # 13    coordinates: [  0.540580830000000,  0.957826160000000,  0.581861140000000 ]    mass: 30.973762  - symbol: P  # 14    coordinates: [  0.978372280000000,  0.387363540000000,  0.939688690000000 ]    mass: 30.973762  - symbol: P  # 15    coordinates: [  0.021627720000000,  0.887363540000000,  0.560311310000000 ]    mass: 30.973762  - symbol: P  # 16    coordinates: [  0.021627720000000,  0.612636460000000,  0.060311310000000 ]    mass: 30.973762  - symbol: P  # 17    coordinates: [  0.459419170000000,  0.042173840000000,  0.418138860000000 ]    mass: 30.973762  - symbol: P  # 18    coordinates: [  0.540580830000000,  0.542173840000000,  0.081861140000000 ]    mass: 30.973762  - symbol: P  # 19    coordinates: [  0.459419170000000,  0.457826160000000,  0.918138860000000 ]    mass: 30.973762  - symbol: P  # 20    coordinates: [  0.978372280000000,  0.112636460000000,  0.439688690000000 ]    mass: 30.973762  - symbol: Se # 21    coordinates: [  0.098378690000000,  0.847660760000000,  0.002876640000000 ]    mass: 78.960000  - symbol: Se # 22    coordinates: [  0.132570930000000,  0.001249680000000,  0.698682180000000 ]    mass: 78.960000  - symbol: Se # 23    coordinates: [  0.593949760000000,  0.023411770000000,  0.356743570000000 ]    mass: 78.960000  - symbol: Se # 24    coordinates: [  0.406050240000000,  0.976588230000000,  0.643256430000000 ]    mass: 78.960000  - symbol: Se # 25    coordinates: [  0.140414240000000,  0.277668320000000,  0.937583110000000 ]    mass: 78.960000  - symbol: Se # 26    coordinates: [  0.616162180000000,  0.817147130000000,  0.097862150000000 ]    mass: 78.960000  - symbol: Se # 27    coordinates: [  0.901621310000000,  0.152339240000000,  0.997123360000000 ]    mass: 78.960000  - symbol: Se # 28    coordinates: [  0.660059740000000,  0.191276110000000,  0.652699940000000 ]    mass: 78.960000  - symbol: Se # 29    coordinates: [  0.383837820000000,  0.182852870000000,  0.902137850000000 ]    mass: 78.960000  - symbol: Se # 30    coordinates: [  0.867429070000000,  0.998750320000000,  0.301317820000000 ]    mass: 78.960000  - symbol: Se # 31    coordinates: [  0.098378690000000,  0.652339240000000,  0.502876640000000 ]    mass: 78.960000  - symbol: Se # 32    coordinates: [  0.616162180000000,  0.682852870000000,  0.597862150000000 ]    mass: 78.960000  - symbol: Se # 33    coordinates: [  0.660059740000000,  0.308723890000000,  0.152699940000000 ]    mass: 78.960000  - symbol: Se # 34    coordinates: [  0.339940260000000,  0.691276110000000,  0.847300060000000 ]    mass: 78.960000  - symbol: Se # 35    coordinates: [  0.901621310000000,  0.347660760000000,  0.497123360000000 ]    mass: 78.960000  - symbol: Se # 36    coordinates: [  0.867429070000000,  0.501249680000000,  0.801317820000000 ]    mass: 78.960000  - symbol: Se # 37    coordinates: [  0.406050240000000,  0.523411770000000,  0.143256430000000 ]    mass: 78.960000  - symbol: Se # 38    coordinates: [  0.132570930000000,  0.498750320000000,  0.198682180000000 ]    mass: 78.960000  - symbol: Se # 39    coordinates: [  0.339940260000000,  0.808723890000000,  0.347300060000000 ]    mass: 78.960000  - symbol: Se # 40    coordinates: [  0.593949760000000,  0.476588230000000,  0.856743570000000 ]    mass: 78.960000  - symbol: Se # 41    coordinates: [  0.859585760000000,  0.777668320000000,  0.562416890000000 ]    mass: 78.960000  - symbol: Se # 42    coordinates: [  0.859585760000000,  0.722331680000000,  0.062416890000000 ]    mass: 78.960000  - symbol: Se # 43    coordinates: [  0.383837820000000,  0.317147130000000,  0.402137850000000 ]    mass: 78.960000  - symbol: Se # 44    coordinates: [  0.140414240000000,  0.222331680000000,  0.437583110000000 ]    mass: 78.960000  reciprocal_lattice: # without 2pi  - [     0.078339173265465,     0.000000000000000,     0.029220557786738 ] # a*  - [     0.000000000000000,     0.140531332441477,     0.000000000000000 ] # b*  - [     0.000996009894512,     0.000000000000000,     0.073706287993443 ] # c*unit_cell:  lattice:  - [    12.829673010000000,     0.000000000000000,    -0.173370300000000 ] # a  - [     0.000000000000000,     7.115850840000000,     0.000000000000000 ] # b  - [    -5.086271630000000,     0.000000000000000,    13.636095429999999 ] # c  points:  - symbol: K  # 1    coordinates: [  0.088459320000000,  0.467239060000000,  0.717318010000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.398833220000000,  0.041949820000000,  0.125158310000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.088459320000000,  0.032760940000000,  0.217318010000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.601166780000000,  0.958050180000000,  0.874841690000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.911540680000000,  0.967239060000000,  0.782681990000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.911540680000000,  0.532760940000000,  0.282681990000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 7    coordinates: [  0.601166780000000,  0.541949820000000,  0.374841690000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.398833220000000,  0.458050180000000,  0.625158310000000 ]    mass: 39.098300    reduced_to: 8  - symbol: Hg # 9    coordinates: [  0.759423110000000,  0.379896020000000,  0.027840080000000 ]    mass: 200.590000    reduced_to: 9  - symbol: Hg # 10    coordinates: [  0.759423110000000,  0.120103980000000,  0.527840080000000 ]    mass: 200.590000    reduced_to: 10  - symbol: Hg # 11    coordinates: [  0.240576890000000,  0.620103980000000,  0.972159920000000 ]    mass: 200.590000    reduced_to: 11  - symbol: Hg # 12    coordinates: [  0.240576890000000,  0.879896020000000,  0.472159920000000 ]    mass: 200.590000    reduced_to: 12  - symbol: P  # 13    coordinates: [  0.540580830000000,  0.957826160000000,  0.581861140000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 14    coordinates: [  0.978372280000000,  0.387363540000000,  0.939688690000000 ]    mass: 30.973762    reduced_to: 14  - symbol: P  # 15    coordinates: [  0.021627720000000,  0.887363540000000,  0.560311310000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 16    coordinates: [  0.021627720000000,  0.612636460000000,  0.060311310000000 ]    mass: 30.973762    reduced_to: 16  - symbol: P  # 17    coordinates: [  0.459419170000000,  0.042173840000000,  0.418138860000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 18    coordinates: [  0.540580830000000,  0.542173840000000,  0.081861140000000 ]    mass: 30.973762    reduced_to: 18  - symbol: P  # 19    coordinates: [  0.459419170000000,  0.457826160000000,  0.918138860000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 20    coordinates: [  0.978372280000000,  0.112636460000000,  0.439688690000000 ]    mass: 30.973762    reduced_to: 20  - symbol: Se # 21    coordinates: [  0.098378690000000,  0.847660760000000,  0.002876640000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 22    coordinates: [  0.132570930000000,  0.001249680000000,  0.698682180000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 23    coordinates: [  0.593949760000000,  0.023411770000000,  0.356743570000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 24    coordinates: [  0.406050240000000,  0.976588230000000,  0.643256430000000 ]    mass: 78.960000    reduced_to: 24  - symbol: Se # 25    coordinates: [  0.140414240000000,  0.277668320000000,  0.937583110000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 26    coordinates: [  0.616162180000000,  0.817147130000000,  0.097862150000000 ]    mass: 78.960000    reduced_to: 26  - symbol: Se # 27    coordinates: [  0.901621310000000,  0.152339240000000,  0.997123360000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 28    coordinates: [  0.660059740000000,  0.191276110000000,  0.652699940000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 29    coordinates: [  0.383837820000000,  0.182852870000000,  0.902137850000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 30    coordinates: [  0.867429070000000,  0.998750320000000,  0.301317820000000 ]    mass: 78.960000    reduced_to: 30  - symbol: Se # 31    coordinates: [  0.098378690000000,  0.652339240000000,  0.502876640000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 32    coordinates: [  0.616162180000000,  0.682852870000000,  0.597862150000000 ]    mass: 78.960000    reduced_to: 32  - symbol: Se # 33    coordinates: [  0.660059740000000,  0.308723890000000,  0.152699940000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 34    coordinates: [  0.339940260000000,  0.691276110000000,  0.847300060000000 ]    mass: 78.960000    reduced_to: 34  - symbol: Se # 35    coordinates: [  0.901621310000000,  0.347660760000000,  0.497123360000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 36    coordinates: [  0.867429070000000,  0.501249680000000,  0.801317820000000 ]    mass: 78.960000    reduced_to: 36  - symbol: Se # 37    coordinates: [  0.406050240000000,  0.523411770000000,  0.143256430000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 38    coordinates: [  0.132570930000000,  0.498750320000000,  0.198682180000000 ]    mass: 78.960000    reduced_to: 38  - symbol: Se # 39    coordinates: [  0.339940260000000,  0.808723890000000,  0.347300060000000 ]    mass: 78.960000    reduced_to: 39  - symbol: Se # 40    coordinates: [  0.593949760000000,  0.476588230000000,  0.856743570000000 ]    mass: 78.960000    reduced_to: 40  - symbol: Se # 41    coordinates: [  0.859585760000000,  0.777668320000000,  0.562416890000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 42    coordinates: [  0.859585760000000,  0.722331680000000,  0.062416890000000 ]    mass: 78.960000    reduced_to: 42  - symbol: Se # 43    coordinates: [  0.383837820000000,  0.317147130000000,  0.402137850000000 ]    mass: 78.960000    reduced_to: 43  - symbol: Se # 44    coordinates: [  0.140414240000000,  0.222331680000000,  0.437583110000000 ]    mass: 78.960000    reduced_to: 44supercell:  lattice:  - [    12.829673010000000,     0.000000000000000,    -0.173370300000000 ] # a  - [     0.000000000000000,    14.231701680000000,     0.000000000000000 ] # b  - [    -5.086271630000000,     0.000000000000000,    13.636095429999999 ] # c  points:  - symbol: K  # 1    coordinates: [  0.088459320000000,  0.233619530000000,  0.717318010000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.088459320000000,  0.733619530000000,  0.717318010000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.398833220000000,  0.020974910000000,  0.125158310000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.398833220000000,  0.520974910000000,  0.125158310000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 5    coordinates: [  0.088459320000000,  0.016380470000000,  0.217318010000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.088459320000000,  0.516380470000000,  0.217318010000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 7    coordinates: [  0.601166780000000,  0.479025090000000,  0.874841690000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.601166780000000,  0.979025090000000,  0.874841690000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 9    coordinates: [  0.911540680000000,  0.483619530000000,  0.782681990000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.911540680000000,  0.983619530000000,  0.782681990000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 11    coordinates: [  0.911540680000000,  0.266380470000000,  0.282681990000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 12    coordinates: [  0.911540680000000,  0.766380470000000,  0.282681990000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 13    coordinates: [  0.601166780000000,  0.270974910000000,  0.374841690000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 14    coordinates: [  0.601166780000000,  0.770974910000000,  0.374841690000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 15    coordinates: [  0.398833220000000,  0.229025090000000,  0.625158310000000 ]    mass: 39.098300    reduced_to: 15  - symbol: K  # 16    coordinates: [  0.398833220000000,  0.729025090000000,  0.625158310000000 ]    mass: 39.098300    reduced_to: 15  - symbol: Hg # 17    coordinates: [  0.759423110000000,  0.189948010000000,  0.027840080000000 ]    mass: 200.590000    reduced_to: 17  - symbol: Hg # 18    coordinates: [  0.759423110000000,  0.689948010000000,  0.027840080000000 ]    mass: 200.590000    reduced_to: 17  - symbol: Hg # 19    coordinates: [  0.759423110000000,  0.060051990000000,  0.527840080000000 ]    mass: 200.590000    reduced_to: 19  - symbol: Hg # 20    coordinates: [  0.759423110000000,  0.560051990000000,  0.527840080000000 ]    mass: 200.590000    reduced_to: 19  - symbol: Hg # 21    coordinates: [  0.240576890000000,  0.310051990000000,  0.972159920000000 ]    mass: 200.590000    reduced_to: 21  - symbol: Hg # 22    coordinates: [  0.240576890000000,  0.810051990000000,  0.972159920000000 ]    mass: 200.590000    reduced_to: 21  - symbol: Hg # 23    coordinates: [  0.240576890000000,  0.439948010000000,  0.472159920000000 ]    mass: 200.590000    reduced_to: 23  - symbol: Hg # 24    coordinates: [  0.240576890000000,  0.939948010000000,  0.472159920000000 ]    mass: 200.590000    reduced_to: 23  - symbol: P  # 25    coordinates: [  0.540580830000000,  0.478913080000000,  0.581861140000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 26    coordinates: [  0.540580830000000,  0.978913080000000,  0.581861140000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 27    coordinates: [  0.978372280000000,  0.193681770000000,  0.939688690000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 28    coordinates: [  0.978372280000000,  0.693681770000000,  0.939688690000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 29    coordinates: [  0.021627720000000,  0.443681770000000,  0.560311310000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 30    coordinates: [  0.021627720000000,  0.943681770000000,  0.560311310000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 31    coordinates: [  0.021627720000000,  0.306318230000000,  0.060311310000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 32    coordinates: [  0.021627720000000,  0.806318230000000,  0.060311310000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 33    coordinates: [  0.459419170000000,  0.021086920000000,  0.418138860000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 34    coordinates: [  0.459419170000000,  0.521086920000000,  0.418138860000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 35    coordinates: [  0.540580830000000,  0.271086920000000,  0.081861140000000 ]    mass: 30.973762    reduced_to: 35  - symbol: P  # 36    coordinates: [  0.540580830000000,  0.771086920000000,  0.081861140000000 ]    mass: 30.973762    reduced_to: 35  - symbol: P  # 37    coordinates: [  0.459419170000000,  0.228913080000000,  0.918138860000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 38    coordinates: [  0.459419170000000,  0.728913080000000,  0.918138860000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 39    coordinates: [  0.978372280000000,  0.056318230000000,  0.439688690000000 ]    mass: 30.973762    reduced_to: 39  - symbol: P  # 40    coordinates: [  0.978372280000000,  0.556318230000000,  0.439688690000000 ]    mass: 30.973762    reduced_to: 39  - symbol: Se # 41    coordinates: [  0.098378690000000,  0.423830380000000,  0.002876640000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 42    coordinates: [  0.098378690000000,  0.923830380000000,  0.002876640000000 ]    mass: 78.960000    reduced_to: 41  - 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