# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0303ef0d-e839-47c5-bb36-9b6dec82e6fb/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 KCu4AsS4 / P2_1 (4) / materials id 557728](https://mdr.nims.go.jp/datasets/9cf38fff-7aae-4290-bee4-2b0939e0286d) ## 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: "P2_1" number: 4 Hall_symbol: "P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.424418950000000, 0.000000000000000, 0.045247560000000 ] # a - [ 0.000000000000000, 6.277816280000000, 0.000000000000000 ] # b - [ -2.075128380000000, 0.000000000000000, 9.193546860000000 ] # c points: - symbol: K # 1 coordinates: [ 0.324161470000000, 0.980873070000000, 0.863636600000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.675838530000000, 0.480873070000000, 0.136363400000000 ] mass: 39.098300 - symbol: Cu # 3 coordinates: [ 0.026187400000000, 0.807652780000000, 0.472396160000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.706864390000000, 0.613173940000000, 0.549459240000000 ] mass: 63.546000 - symbol: Cu # 5 coordinates: [ 0.973812600000000, 0.307652780000000, 0.527603840000000 ] mass: 63.546000 - symbol: Cu # 6 coordinates: [ 0.293135610000000, 0.113173940000000, 0.450540760000000 ] mass: 63.546000 - symbol: Cu # 7 coordinates: [ 0.361175730000000, 0.467227030000000, 0.608604320000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.638824270000000, 0.967227030000000, 0.391395680000000 ] mass: 63.546000 - symbol: Cu # 9 coordinates: [ 0.075869320000000, 0.095878450000000, 0.126457290000000 ] mass: 63.546000 - symbol: Cu # 10 coordinates: [ 0.924130680000000, 0.595878450000000, 0.873542710000000 ] mass: 63.546000 - symbol: As # 11 coordinates: [ 0.197866040000000, 0.622623970000000, 0.260823710000000 ] mass: 74.921600 - symbol: As # 12 coordinates: [ 0.802133960000000, 0.122623970000000, 0.739176290000000 ] mass: 74.921600 - symbol: S # 13 coordinates: [ 0.060203130000000, 0.594708330000000, 0.660314240000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.153060470000000, 0.421647250000000, 0.052972400000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.939796870000000, 0.094708330000000, 0.339685760000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.386966580000000, 0.890559770000000, 0.194005020000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.846939530000000, 0.921647250000000, 0.947027600000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.464855530000000, 0.413555430000000, 0.396622380000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.613033420000000, 0.390559770000000, 0.805994980000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.535144470000000, 0.913555430000000, 0.603377620000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.155409041918279, 0.000000000000000, 0.035078269388756 ] # a* - [ 0.000000000000000, 0.159291058450662, 0.000000000000000 ] # b* - [ -0.000764871279368, 0.000000000000000, 0.108599304393075 ] # c*unit_cell: lattice: - [ 6.424418950000000, 0.000000000000000, 0.045247560000000 ] # a - [ 0.000000000000000, 6.277816280000000, 0.000000000000000 ] # b - [ -2.075128380000000, 0.000000000000000, 9.193546860000000 ] # c points: - symbol: K # 1 coordinates: [ 0.324161470000000, 0.980873070000000, 0.863636600000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.675838530000000, 0.480873070000000, 0.136363400000000 ] mass: 39.098300 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.026187400000000, 0.807652780000000, 0.472396160000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.706864390000000, 0.613173940000000, 0.549459240000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 5 coordinates: [ 0.973812600000000, 0.307652780000000, 0.527603840000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.293135610000000, 0.113173940000000, 0.450540760000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.361175730000000, 0.467227030000000, 0.608604320000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.638824270000000, 0.967227030000000, 0.391395680000000 ] mass: 63.546000 reduced_to: 8 - symbol: Cu # 9 coordinates: [ 0.075869320000000, 0.095878450000000, 0.126457290000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.924130680000000, 0.595878450000000, 0.873542710000000 ] mass: 63.546000 reduced_to: 10 - symbol: As # 11 coordinates: [ 0.197866040000000, 0.622623970000000, 0.260823710000000 ] mass: 74.921600 reduced_to: 11 - symbol: As # 12 coordinates: [ 0.802133960000000, 0.122623970000000, 0.739176290000000 ] mass: 74.921600 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.060203130000000, 0.594708330000000, 0.660314240000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.153060470000000, 0.421647250000000, 0.052972400000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.939796870000000, 0.094708330000000, 0.339685760000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.386966580000000, 0.890559770000000, 0.194005020000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.846939530000000, 0.921647250000000, 0.947027600000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.464855530000000, 0.413555430000000, 0.396622380000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.613033420000000, 0.390559770000000, 0.805994980000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.535144470000000, 0.913555430000000, 0.603377620000000 ] mass: 32.065000 reduced_to: 20supercell: lattice: - [ 12.848837899999999, 0.000000000000000, 0.090495120000000 ] # a - [ 0.000000000000000, 12.555632559999999, 0.000000000000000 ] # b - [ -2.075128380000000, 0.000000000000000, 9.193546860000000 ] # c points: - symbol: K # 1 coordinates: [ 0.162080735000000, 0.490436535000000, 0.863636600000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.662080735000000, 0.490436535000000, 0.863636600000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.162080735000000, 0.990436535000000, 0.863636600000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.662080735000000, 0.990436535000000, 0.863636600000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.337919265000000, 0.240436535000000, 0.136363400000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.837919265000000, 0.240436535000000, 0.136363400000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 7 coordinates: [ 0.337919265000000, 0.740436535000000, 0.136363400000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 8 coordinates: [ 0.837919265000000, 0.740436535000000, 0.136363400000000 ] mass: 39.098300 reduced_to: 5 - symbol: Cu # 9 coordinates: [ 0.013093700000000, 0.403826390000000, 0.472396160000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.513093700000000, 0.403826390000000, 0.472396160000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 11 coordinates: [ 0.013093700000000, 0.903826390000000, 0.472396160000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 12 coordinates: [ 0.513093700000000, 0.903826390000000, 0.472396160000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 13 coordinates: [ 0.353432195000000, 0.306586970000000, 0.549459240000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.853432195000000, 0.306586970000000, 0.549459240000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.353432195000000, 0.806586970000000, 0.549459240000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 16 coordinates: [ 0.853432195000000, 0.806586970000000, 0.549459240000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 17 coordinates: [ 0.486906300000000, 0.153826390000000, 0.527603840000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.986906300000000, 0.153826390000000, 0.527603840000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 19 coordinates: [ 0.486906300000000, 0.653826390000000, 0.527603840000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 20 coordinates: [ 0.986906300000000, 0.653826390000000, 0.527603840000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 21 coordinates: [ 0.146567805000000, 0.056586970000000, 0.450540760000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 22 coordinates: [ 0.646567805000000, 0.056586970000000, 0.450540760000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 23 coordinates: [ 0.146567805000000, 0.556586970000000, 0.450540760000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 24 coordinates: [ 0.646567805000000, 0.556586970000000, 0.450540760000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 25 coordinates: [ 0.180587865000000, 0.233613515000000, 0.608604320000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 26 coordinates: [ 0.680587865000000, 0.233613515000000, 0.608604320000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 27 coordinates: [ 0.180587865000000, 0.733613515000000, 0.608604320000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 28 coordinates: [ 0.680587865000000, 0.733613515000000, 0.608604320000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 29 coordinates: [ 0.319412135000000, 0.483613515000000, 0.391395680000000 ] mass: 63.546000 reduced_to: 29 - symbol: Cu # 30 coordinates: [ 0.819412135000000, 0.483613515000000, 0.391395680000000 ] mass: 63.546000 reduced_to: 29 - symbol: Cu # 31 coordinates: [ 0.319412135000000, 0.983613515000000, 0.391395680000000 ] mass: 63.546000 reduced_to: 29 - symbol: Cu # 32 coordinates: [ 0.819412135000000, 0.983613515000000, 0.391395680000000 ] mass: 63.546000 reduced_to: 29 - symbol: Cu # 33 coordinates: [ 0.037934660000000, 0.047939225000000, 0.126457290000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 34 coordinates: [ 0.537934660000000, 0.047939225000000, 0.126457290000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 35 coordinates: [ 0.037934660000000, 0.547939225000000, 0.126457290000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 36 coordinates: [ 0.537934660000000, 0.547939225000000, 0.126457290000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 37 coordinates: [ 0.462065340000000, 0.297939225000000, 0.873542710000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 38 coordinates: [ 0.962065340000000, 0.297939225000000, 0.873542710000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 39 coordinates: [ 0.462065340000000, 0.797939225000000, 0.873542710000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 40 coordinates: [ 0.962065340000000, 0.797939225000000, 0.873542710000000 ] mass: 63.546000 reduced_to: 37 - symbol: As # 41 coordinates: [ 0.098933020000000, 0.311311985000000, 0.260823710000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 42 coordinates: [ 0.598933020000000, 0.311311985000000, 0.260823710000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 43 coordinates: [ 0.098933020000000, 0.811311985000000, 0.260823710000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 44 coordinates: [ 0.598933020000000, 0.811311985000000, 0.260823710000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 45 coordinates: [ 0.401066980000000, 0.061311985000000, 0.739176290000000 ] mass: 74.921600 reduced_to: 45 - symbol: As # 46 coordinates: [ 0.901066980000000, 0.061311985000000, 0.739176290000000 ] mass: 74.921600 reduced_to: 45 - symbol: As # 47 coordinates: [ 0.401066980000000, 0.561311985000000, 0.739176290000000 ] mass: 74.921600 reduced_to: 45 - symbol: As # 48 coordinates: [ 0.901066980000000, 0.561311985000000, 0.739176290000000 ] mass: 74.921600 reduced_to: 45 - symbol: S # 49 coordinates: [ 0.030101565000000, 0.297354165000000, 0.660314240000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.530101565000000, 0.297354165000000, 0.660314240000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.030101565000000, 0.797354165000000, 0.660314240000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.530101565000000, 0.797354165000000, 0.660314240000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.076530235000000, 0.210823625000000, 0.052972400000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.576530235000000, 0.210823625000000, 0.052972400000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 55 coordinates: [ 0.076530235000000, 0.710823625000000, 0.052972400000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 56 coordinates: [ 0.576530235000000, 0.710823625000000, 0.052972400000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 57 coordinates: [ 0.469898435000000, 0.047354165000000, 0.339685760000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.969898435000000, 0.047354165000000, 0.339685760000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.469898435000000, 0.547354165000000, 0.339685760000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.969898435000000, 0.547354165000000, 0.339685760000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.193483290000000, 0.445279885000000, 0.194005020000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.693483290000000, 0.445279885000000, 0.194005020000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.193483290000000, 0.945279885000000, 0.194005020000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.693483290000000, 0.945279885000000, 0.194005020000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 65 coordinates: [ 0.423469765000000, 0.460823625000000, 0.947027600000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.923469765000000, 0.460823625000000, 0.947027600000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.423469765000000, 0.960823625000000, 0.947027600000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.923469765000000, 0.960823625000000, 0.947027600000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.232427765000000, 0.206777715000000, 0.396622380000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.732427765000000, 0.206777715000000, 0.396622380000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 71 coordinates: [ 0.232427765000000, 0.706777715000000, 0.396622380000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 72 coordinates: [ 0.732427765000000, 0.706777715000000, 0.396622380000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 73 coordinates: [ 0.306516710000000, 0.195279885000000, 0.805994980000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.806516710000000, 0.195279885000000, 0.805994980000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.306516710000000, 0.695279885000000, 0.805994980000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.806516710000000, 0.695279885000000, 0.805994980000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.267572235000000, 0.456777715000000, 0.603377620000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 78 coordinates: [ 0.767572235000000, 0.456777715000000, 0.603377620000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 79 coordinates: [ 0.267572235000000, 0.956777715000000, 0.603377620000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 80 coordinates: [ 0.767572235000000, 0.956777715000000, 0.603377620000000 ] mass: 32.065000 reduced_to: 77born_effective_charge:- # 1 (K) - [ 1.501876600000000, 0.054030570000000, -0.191950080000000 ] - [ 0.057115570000000, 1.209756860000000, 0.010840600000000 ] - [ -0.198359690000000, 0.057824780000000, 1.478167280000000 ]- # 2 (K) - [ 1.501876600000000, -0.054030570000000, -0.191950080000000 ] - [ -0.057115570000000, 1.209756860000000, -0.010840600000000 ] - [ -0.198359690000000, -0.057824780000000, 1.478167280000000 ]- # 3 (Cu) - [ 0.497797060000000, -0.066166310000000, -0.215771920000000 ] - [ -0.022884950000000, 0.773581450000000, -0.287923510000000 ] - [ -0.096295650000000, -0.181110150000000, 0.397925100000000 ]- # 4 (Cu) - [ 0.657325170000000, 0.160110030000000, 0.163058790000000 ] - [ 0.233480530000000, 0.541473550000000, -0.236828740000000 ] - [ 0.078042540000000, 0.068463260000000, 0.457932910000000 ]- # 5 (Cu) - [ 0.497797060000000, 0.066166310000000, -0.215771920000000 ] - [ 0.022884950000000, 0.773581450000000, 0.287923510000000 ] - [ -0.096295650000000, 0.181110150000000, 0.397925100000000 ]- # 6 (Cu) - [ 0.657325170000000, -0.160110030000000, 0.163058790000000 ] - [ -0.233480530000000, 0.541473550000000, 0.236828740000000 ] - [ 0.078042540000000, -0.068463260000000, 0.457932910000000 ]- # 7 (Cu) - [ 0.731322630000000, -0.063737120000000, 0.009124810000000 ] - [ -0.138879250000000, 0.434728990000000, 0.051614190000000 ] - [ 0.156218640000000, 0.099089370000000, 0.328887900000000 ]- # 8 (Cu) - [ 0.731322630000000, 0.063737120000000, 0.009124810000000 ] - [ 0.138879250000000, 0.434728990000000, -0.051614190000000 ] - [ 0.156218640000000, -0.099089370000000, 0.328887900000000 ]- # 9 (Cu) - [ 0.559424210000000, -0.007826220000000, -0.009589890000000 ] - [ -0.015117790000000, 0.236748440000000, 0.060779540000000 ] - [ -0.014659580000000, -0.076793800000000, 0.701009520000000 ]- # 10 (Cu) - [ 0.559424210000000, 0.007826220000000, -0.009589890000000 ] - [ 0.015117790000000, 0.236748440000000, -0.060779540000000 ] - [ -0.014659580000000, 0.076793800000000, 0.701009520000000 ]- # 11 (As) - [ 0.731928390000000, 0.135664910000000, 0.264617280000000 ] - [ 0.143594130000000, 3.031636880000000, -0.225799670000000 ] - [ 0.082946060000000, 0.495064320000000, 2.598452420000000 ]- # 12 (As) - [ 0.731928390000000, -0.135664910000000, 0.264617280000000 ] - [ -0.143594130000000, 3.031636880000000, 0.225799670000000 ] - [ 0.082946060000000, -0.495064320000000, 2.598452420000000 ]- # 13 (S) - [ -0.882461640000000, -0.165913540000000, -0.091982600000000 ] - [ -0.116947940000000, -1.106222230000000, 0.002703900000000 ] - [ -0.077675250000000, 0.115674340000000, -0.910421330000000 ]- # 14 (S) - [ -0.886416130000000, -0.013504370000000, -0.135501350000000 ] - [ 0.372279450000000, -1.448604780000000, -0.853298160000000 ] - [ 0.510024060000000, -1.104430680000000, -2.558801000000000 ]- # 15 (S) - [ -0.882461640000000, 0.165913540000000, -0.091982600000000 ] - [ 0.116947940000000, -1.106222230000000, -0.002703900000000 ] - [ -0.077675250000000, -0.115674340000000, -0.910421330000000 ]- # 16 (S) - [ -1.447137060000000, -0.162350670000000, 0.306477310000000 ] - [ -0.842210290000000, -2.128931110000000, 0.234736050000000 ] - 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