# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/39b6f6b9-64d3-4ba6-b419-75d031bebee4/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 Dy3SiCuSe7 / P6_3 (173) / materials id 569557](https://mdr.nims.go.jp/datasets/66b2a1ca-3d19-427d-b426-e4ffc0258cb7) ## 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: "P6_3" number: 173 Hall_symbol: "P 6c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.186316280000000, -0.000000040000000, 0.000000000000000 ] # a - [ -5.093158110000000, 8.821608690000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.885050510000000 ] # c points: - symbol: Dy # 1 coordinates: [ 0.355594370000000, 0.224648700000000, 0.237837850000000 ] mass: 162.500000 - symbol: Dy # 2 coordinates: [ 0.130945670000000, 0.355594370000000, 0.737837850000000 ] mass: 162.500000 - symbol: Dy # 3 coordinates: [ 0.224648700000000, 0.869054330000000, 0.737837850000000 ] mass: 162.500000 - symbol: Dy # 4 coordinates: [ 0.869054330000000, 0.644405630000000, 0.237837850000000 ] mass: 162.500000 - symbol: Dy # 5 coordinates: [ 0.644405630000000, 0.775351300000000, 0.737837850000000 ] mass: 162.500000 - symbol: Dy # 6 coordinates: [ 0.775351300000000, 0.130945670000000, 0.237837850000000 ] mass: 162.500000 - symbol: Si # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.325565260000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.825565260000000 ] mass: 28.085500 - symbol: Cu # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.700932030000000 ] mass: 63.546000 - symbol: Cu # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.200932030000000 ] mass: 63.546000 - symbol: Se # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.442789020000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.902231700000000, 0.421237550000000, 0.982076670000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.942789020000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.902113670000000, 0.737775110000000, 0.716084960000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.262224890000000, 0.164338540000000, 0.716084960000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.164338540000000, 0.902113670000000, 0.216084960000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.097886330000000, 0.262224890000000, 0.216084960000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.097768300000000, 0.578762450000000, 0.482076670000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.578762450000000, 0.480994150000000, 0.982076670000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.421237550000000, 0.519005850000000, 0.482076670000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.835661460000000, 0.097886330000000, 0.716084960000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.737775110000000, 0.835661460000000, 0.216084960000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.519005850000000, 0.097768300000000, 0.982076670000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.480994150000000, 0.902231700000000, 0.482076670000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.098170916235006, 0.056679004449069, 0.000000000000000 ] # a* - [ 0.000000000445138, 0.113358009565845, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.169922075995912 ] # c*unit_cell: lattice: - [ 10.186316280000000, -0.000000040000000, 0.000000000000000 ] # a - [ -5.093158110000000, 8.821608690000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.885050510000000 ] # c points: - symbol: Dy # 1 coordinates: [ 0.355594370000000, 0.224648700000000, 0.237837850000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 2 coordinates: [ 0.130945670000000, 0.355594370000000, 0.737837850000000 ] mass: 162.500000 reduced_to: 2 - symbol: Dy # 3 coordinates: [ 0.224648700000000, 0.869054330000000, 0.737837850000000 ] mass: 162.500000 reduced_to: 3 - symbol: Dy # 4 coordinates: [ 0.869054330000000, 0.644405630000000, 0.237837850000000 ] mass: 162.500000 reduced_to: 4 - symbol: Dy # 5 coordinates: [ 0.644405630000000, 0.775351300000000, 0.737837850000000 ] mass: 162.500000 reduced_to: 5 - symbol: Dy # 6 coordinates: [ 0.775351300000000, 0.130945670000000, 0.237837850000000 ] mass: 162.500000 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.325565260000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.825565260000000 ] mass: 28.085500 reduced_to: 8 - symbol: Cu # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.700932030000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.200932030000000 ] mass: 63.546000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.442789020000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.902231700000000, 0.421237550000000, 0.982076670000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.942789020000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.902113670000000, 0.737775110000000, 0.716084960000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.262224890000000, 0.164338540000000, 0.716084960000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.164338540000000, 0.902113670000000, 0.216084960000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.097886330000000, 0.262224890000000, 0.216084960000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.097768300000000, 0.578762450000000, 0.482076670000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.578762450000000, 0.480994150000000, 0.982076670000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.421237550000000, 0.519005850000000, 0.482076670000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.835661460000000, 0.097886330000000, 0.716084960000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.737775110000000, 0.835661460000000, 0.216084960000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.519005850000000, 0.097768300000000, 0.982076670000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.480994150000000, 0.902231700000000, 0.482076670000000 ] mass: 78.960000 reduced_to: 24supercell: lattice: - [ 10.186316280000000, -0.000000040000000, 0.000000000000000 ] # a - [ -5.093158110000000, 8.821608690000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.770101020000000 ] # c points: - symbol: Dy # 1 coordinates: [ 0.355594370000000, 0.224648700000000, 0.118918925000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 2 coordinates: [ 0.355594370000000, 0.224648700000000, 0.618918925000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 3 coordinates: [ 0.130945670000000, 0.355594370000000, 0.368918925000000 ] mass: 162.500000 reduced_to: 3 - symbol: Dy # 4 coordinates: [ 0.130945670000000, 0.355594370000000, 0.868918925000000 ] mass: 162.500000 reduced_to: 3 - symbol: Dy # 5 coordinates: [ 0.224648700000000, 0.869054330000000, 0.368918925000000 ] mass: 162.500000 reduced_to: 5 - symbol: Dy # 6 coordinates: [ 0.224648700000000, 0.869054330000000, 0.868918925000000 ] mass: 162.500000 reduced_to: 5 - symbol: Dy # 7 coordinates: [ 0.869054330000000, 0.644405630000000, 0.118918925000000 ] mass: 162.500000 reduced_to: 7 - symbol: Dy # 8 coordinates: [ 0.869054330000000, 0.644405630000000, 0.618918925000000 ] mass: 162.500000 reduced_to: 7 - symbol: Dy # 9 coordinates: [ 0.644405630000000, 0.775351300000000, 0.368918925000000 ] mass: 162.500000 reduced_to: 9 - symbol: Dy # 10 coordinates: [ 0.644405630000000, 0.775351300000000, 0.868918925000000 ] mass: 162.500000 reduced_to: 9 - symbol: Dy # 11 coordinates: [ 0.775351300000000, 0.130945670000000, 0.118918925000000 ] mass: 162.500000 reduced_to: 11 - symbol: Dy # 12 coordinates: [ 0.775351300000000, 0.130945670000000, 0.618918925000000 ] mass: 162.500000 reduced_to: 11 - symbol: Si # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.162782630000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.662782630000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.412782630000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.912782630000000 ] mass: 28.085500 reduced_to: 15 - symbol: Cu # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.350466015000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.850466015000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.100466015000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.600466015000000 ] mass: 63.546000 reduced_to: 19 - symbol: Se # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.221394510000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.721394510000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 23 coordinates: [ 0.902231700000000, 0.421237550000000, 0.491038335000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.902231700000000, 0.421237550000000, 0.991038335000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.471394510000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.971394510000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.902113670000000, 0.737775110000000, 0.358042480000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.902113670000000, 0.737775110000000, 0.858042480000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 29 coordinates: [ 0.262224890000000, 0.164338540000000, 0.358042480000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.262224890000000, 0.164338540000000, 0.858042480000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 31 coordinates: [ 0.164338540000000, 0.902113670000000, 0.108042480000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.164338540000000, 0.902113670000000, 0.608042480000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 33 coordinates: [ 0.097886330000000, 0.262224890000000, 0.108042480000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.097886330000000, 0.262224890000000, 0.608042480000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.097768300000000, 0.578762450000000, 0.241038335000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 36 coordinates: [ 0.097768300000000, 0.578762450000000, 0.741038335000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 37 coordinates: [ 0.578762450000000, 0.480994150000000, 0.491038335000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.578762450000000, 0.480994150000000, 0.991038335000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.421237550000000, 0.519005850000000, 0.241038335000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 40 coordinates: [ 0.421237550000000, 0.519005850000000, 0.741038335000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 41 coordinates: [ 0.835661460000000, 0.097886330000000, 0.358042480000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.835661460000000, 0.097886330000000, 0.858042480000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.737775110000000, 0.835661460000000, 0.108042480000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 44 coordinates: [ 0.737775110000000, 0.835661460000000, 0.608042480000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 45 coordinates: [ 0.519005850000000, 0.097768300000000, 0.491038335000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.519005850000000, 0.097768300000000, 0.991038335000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 47 coordinates: [ 0.480994150000000, 0.902231700000000, 0.241038335000000 ] mass: 78.960000 reduced_to: 47 - symbol: Se # 48 coordinates: [ 0.480994150000000, 0.902231700000000, 0.741038335000000 ] mass: 78.960000 reduced_to: 47born_effective_charge:- # 1 (Dy) - [ 4.430214230000000, 0.589103510000000, -0.650140160000000 ] - [ 0.745196980000000, 3.865454670000000, 0.043703870000000 ] - [ -0.179280730000000, 0.159812770000000, 3.733643440000000 ]- # 2 (Dy) - [ 3.428875499746463, -0.167073794066855, -0.362918741962209 ] - [ -0.010980325028394, 4.866793400253536, -0.541185959566118 ] - [ -0.228042283579052, -0.075355281525657, 3.733643440000000 ]- # 3 (Dy) - [ 4.584413620376717, -0.656169920623556, -0.287221418037791 ] - [ -0.500076450309700, 3.711255279623283, 0.584889829566118 ] - [ 0.048761553579052, 0.235168051525657, 3.733643440000000 ]- # 4 (Dy) - [ 3.428875499746463, -0.167073794066855, 0.362918741962209 ] - [ -0.010980325028394, 4.866793400253536, 0.541185959566118 ] - [ 0.228042283579052, 0.075355281525657, 3.733643440000000 ]- # 5 (Dy) - [ 4.430214230000000, 0.589103510000000, 0.650140160000000 ] - [ 0.745196980000000, 3.865454670000000, -0.043703870000000 ] - [ 0.179280730000000, -0.159812770000000, 3.733643440000000 ]- # 6 (Dy) - [ 4.584413620376717, -0.656169920623556, 0.287221418037791 ] - [ -0.500076450309700, 3.711255279623283, -0.584889829566118 ] - [ -0.048761553579052, -0.235168051525657, 3.733643440000000 ]- # 7 (Si) - [ 2.502498090000000, 0.201926010000000, 0.000000000000000 ] - [ -0.201926010000000, 2.502498090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.021829420000000 ]- # 8 (Si) - [ 2.502498089830006, 0.201926009926438, 0.000000000000000 ] - [ -0.201926010073562, 2.502498090169994, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.021829420000000 ]- # 9 (Cu) - [ 0.281492830000000, -0.038742020000000, 0.000000000000000 ] - [ 0.038742020000000, 0.281492830000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.313502950000000 ]- # 10 (Cu) - [ 0.281492830032615, -0.038742019985886, 0.000000000000000 ] - [ 0.038742020014114, 0.281492829967385, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.313502950000000 ]- # 11 (Se) - [ -1.880461650000000, -0.111777970000000, 0.000000000000000 ] - [ 0.111777970000000, -1.880461650000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.227741440000000 ]- # 12 (Se) - [ -2.442642310000000, 0.150479090000000, 0.203011340000000 ] - [ 0.181805610000000, -2.050814510000000, -0.099388610000000 ] - [ 0.307869750000000, -0.075169660000000, -1.541199880000000 ]- # 13 (Se) - [ -1.880461649905898, -0.111777969959279, 0.000000000000000 ] - [ 0.111777970040721, -1.880461650094102, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.227741440000000 ]- # 14 (Se) - [ -2.875062920000000, -0.122289880000000, 0.060408470000000 ] - [ -0.275439200000000, -1.529502000000000, -0.140938240000000 ] - [ -0.082004180000000, -0.193152510000000, -2.561640540000000 ]- # 15 (Se) - [ -2.038113973616372, 0.758651899115194, 0.091851861239621 ] - [ 0.605502579888574, -2.366450946383628, 0.122784389684779 ] - [ 0.208277070491907, 0.025558551811162, -2.561640540000000 ]- # 16 (Se) - [ -1.693670486504485, -0.406638040126736, 0.152260331239621 ] - [ -0.559787358849065, -2.710894433495515, -0.018153850315221 ] - [ 0.126272890491907, -0.167593958188838, -2.561640540000000 ]- # 17 (Se) - [ -2.875062920000000, -0.122289880000000, -0.060408470000000 ] - [ -0.275439200000000, -1.529502000000000, 0.140938240000000 ] - [ 0.082004180000000, 0.193152510000000, -2.561640540000000 ]- # 18 (Se) - [ -2.442642310000000, 0.150479090000000, -0.203011340000000 ] - [ 0.181805610000000, -2.050814510000000, 0.099388610000000 ] - [ -0.307869750000000, 0.075169660000000, -1.541199880000000 ]- # 19 (Se) - [ -2.004887964242368, 0.070931979125047, -0.015432608795442 ] - [ 0.102258499595334, -2.488568855757632, 0.225507282730900 ] - [ -0.088836039990393, 0.304207854538746, -1.541199880000000 ]- # 20 (Se) - [ -2.004887964242368, 0.070931979125047, 0.015432608795442 ] - [ 0.102258499595334, -2.488568855757632, -0.225507282730900 ] - [ 0.088836039990393, -0.304207854538746, -1.541199880000000 ]- # 21 (Se) - [ -1.693670486504485, -0.406638040126736, -0.152260331239621 ] - [ -0.559787358849065, -2.710894433495515, 0.018153850315221 ] - [ -0.126272890491907, 0.167593958188838, -2.561640540000000 ]- # 22 (Se) - [ -2.038113973616372, 0.758651899115194, -0.091851861239621 ] - [ 0.605502579888574, -2.366450946383628, -0.122784389684779 ] - [ -0.208277070491907, -0.025558551811162, -2.561640540000000 ]- # 23 (Se) - [ -2.292654955732911, -0.268400849467457, -0.187578731204558 ] - [ -0.237074329258644, -2.200801864267089, -0.126118672730900 ] - [ -0.219033710009607, -0.229038194538746, -1.541199880000000 ]- # 24 (Se) - [ -2.292654955732911, -0.268400849467457, 0.187578731204558 ] - [ -0.237074329258644, -2.200801864267089, 0.126118672730900 ] - [ 0.219033710009607, 0.229038194538746, -1.541199880000000 ]dielectric_constant: - [ 10.050849820000000, -0.000009660000000, 0.000000000000000 ] - [ 0.000009670000000, 10.050849820000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 9.562910799999999 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000000392684, 0.0000000000000000 ] forces: - [ -0.0707909700000000, -0.0091836400000000, 0.0060270100000000 ] - [ -0.0030611400000000, -0.0034761900000000, -0.0037149400000000 ] - [ 0.0019854100000000, -0.0044094400000000, -0.0076715000000000 ] - [ 0.0024178100000000, -0.0049766100000000, 0.0026964900000000 ] - [ -0.0042911900000000, 0.0011051300000000, -0.0028253000000000 ] - [ -0.0055505600000000, 0.0000788700000000, -0.0026506700000000 ] - [ 0.0007481500000000, 0.0087966300000000, -0.0039653200000000 ] - [ -0.0007849500000000, 0.0046304700000000, -0.0028121300000000 ] - [ 0.0023044100000000, 0.0022107100000000, -0.0036807000000000 ] - [ 0.0023142100000000, 0.0044979800000000, -0.0031747600000000 ] - [ 0.0138459800000000, -0.0012136800000000, -0.0028442700000000 ] - [ 0.0039753000000000, -0.0018761500000000, -0.0030857500000000 ] - [ 0.0007950500000000, -0.0024539100000000, 0.0013365200000000 ] - 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