# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0ee65d85-6911-4302-bdd8-cb37c818c3ef/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 Dy3SiCuS7 / P6_3 (173) / materials id 557998](https://mdr.nims.go.jp/datasets/a26e3d0b-74b6-4796-9ca8-b5020e7d0e7a) ## 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: - [ 9.751662000000000, -0.000000070000000, 0.000000000000000 ] # a - [ -4.875830940000000, 8.445187060000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.588842280000000 ] # c points: - symbol: Dy # 1 coordinates: [ 0.770903750000000, 0.127959070000000, 0.743410730000000 ] mass: 162.500000 - symbol: Dy # 2 coordinates: [ 0.872040930000000, 0.642944690000000, 0.743410730000000 ] mass: 162.500000 - symbol: Dy # 3 coordinates: [ 0.642944690000000, 0.770903750000000, 0.243410730000000 ] mass: 162.500000 - symbol: Dy # 4 coordinates: [ 0.127959070000000, 0.357055310000000, 0.243410730000000 ] mass: 162.500000 - symbol: Dy # 5 coordinates: [ 0.357055310000000, 0.229096250000000, 0.743410730000000 ] mass: 162.500000 - symbol: Dy # 6 coordinates: [ 0.229096250000000, 0.872040930000000, 0.243410730000000 ] mass: 162.500000 - symbol: Si # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.830275070000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.330275070000000 ] mass: 28.085500 - symbol: Cu # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.709533530000000 ] mass: 63.546000 - symbol: Cu # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.209533530000000 ] mass: 63.546000 - symbol: S # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.454510940000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.165176850000000, 0.906446840000000, 0.724274710000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.258730010000000, 0.165176850000000, 0.224274710000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.741269990000000, 0.834823150000000, 0.724274710000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.479132550000000, 0.896334210000000, 0.981320300000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.906446840000000, 0.741269990000000, 0.224274710000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.093553160000000, 0.258730010000000, 0.724274710000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.520867450000000, 0.103665790000000, 0.481320300000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.582798330000000, 0.479132550000000, 0.481320300000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.103665790000000, 0.582798330000000, 0.981320300000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.954510940000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.834823150000000, 0.093553160000000, 0.224274710000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.896334210000000, 0.417201670000000, 0.481320300000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.417201670000000, 0.520867450000000, 0.981320300000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.102546622734091, 0.059205319238884, 0.000000000000000 ] # a* - [ 0.000000000849983, 0.118410639934881, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.178927933532596 ] # c*unit_cell: lattice: - [ 9.751662000000000, -0.000000070000000, 0.000000000000000 ] # a - [ -4.875830940000000, 8.445187060000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.588842280000000 ] # c points: - symbol: Dy # 1 coordinates: [ 0.770903750000000, 0.127959070000000, 0.743410730000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 2 coordinates: [ 0.872040930000000, 0.642944690000000, 0.743410730000000 ] mass: 162.500000 reduced_to: 2 - symbol: Dy # 3 coordinates: [ 0.642944690000000, 0.770903750000000, 0.243410730000000 ] mass: 162.500000 reduced_to: 3 - symbol: Dy # 4 coordinates: [ 0.127959070000000, 0.357055310000000, 0.243410730000000 ] mass: 162.500000 reduced_to: 4 - symbol: Dy # 5 coordinates: [ 0.357055310000000, 0.229096250000000, 0.743410730000000 ] mass: 162.500000 reduced_to: 5 - symbol: Dy # 6 coordinates: [ 0.229096250000000, 0.872040930000000, 0.243410730000000 ] mass: 162.500000 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.830275070000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.330275070000000 ] mass: 28.085500 reduced_to: 8 - symbol: Cu # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.709533530000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.209533530000000 ] mass: 63.546000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.454510940000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.165176850000000, 0.906446840000000, 0.724274710000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.258730010000000, 0.165176850000000, 0.224274710000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.741269990000000, 0.834823150000000, 0.724274710000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.479132550000000, 0.896334210000000, 0.981320300000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.906446840000000, 0.741269990000000, 0.224274710000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.093553160000000, 0.258730010000000, 0.724274710000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.520867450000000, 0.103665790000000, 0.481320300000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.582798330000000, 0.479132550000000, 0.481320300000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.103665790000000, 0.582798330000000, 0.981320300000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.954510940000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.834823150000000, 0.093553160000000, 0.224274710000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.896334210000000, 0.417201670000000, 0.481320300000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.417201670000000, 0.520867450000000, 0.981320300000000 ] mass: 32.065000 reduced_to: 24supercell: lattice: - [ 9.751662000000000, -0.000000070000000, 0.000000000000000 ] # a - [ -4.875830940000000, 8.445187060000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.177684559999999 ] # c points: - symbol: Dy # 1 coordinates: [ 0.770903750000000, 0.127959070000000, 0.371705365000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 2 coordinates: [ 0.770903750000000, 0.127959070000000, 0.871705365000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 3 coordinates: [ 0.872040930000000, 0.642944690000000, 0.371705365000000 ] mass: 162.500000 reduced_to: 3 - symbol: Dy # 4 coordinates: [ 0.872040930000000, 0.642944690000000, 0.871705365000000 ] mass: 162.500000 reduced_to: 3 - symbol: Dy # 5 coordinates: [ 0.642944690000000, 0.770903750000000, 0.121705365000000 ] mass: 162.500000 reduced_to: 5 - symbol: Dy # 6 coordinates: [ 0.642944690000000, 0.770903750000000, 0.621705365000000 ] mass: 162.500000 reduced_to: 5 - symbol: Dy # 7 coordinates: [ 0.127959070000000, 0.357055310000000, 0.121705365000000 ] mass: 162.500000 reduced_to: 7 - symbol: Dy # 8 coordinates: [ 0.127959070000000, 0.357055310000000, 0.621705365000000 ] mass: 162.500000 reduced_to: 7 - symbol: Dy # 9 coordinates: [ 0.357055310000000, 0.229096250000000, 0.371705365000000 ] mass: 162.500000 reduced_to: 9 - symbol: Dy # 10 coordinates: [ 0.357055310000000, 0.229096250000000, 0.871705365000000 ] mass: 162.500000 reduced_to: 9 - symbol: Dy # 11 coordinates: [ 0.229096250000000, 0.872040930000000, 0.121705365000000 ] mass: 162.500000 reduced_to: 11 - symbol: Dy # 12 coordinates: [ 0.229096250000000, 0.872040930000000, 0.621705365000000 ] mass: 162.500000 reduced_to: 11 - symbol: Si # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.415137535000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.915137535000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.165137535000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.665137535000000 ] mass: 28.085500 reduced_to: 15 - symbol: Cu # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.354766765000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.854766765000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.104766765000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.604766765000000 ] mass: 63.546000 reduced_to: 19 - symbol: S # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.227255470000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.727255470000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.165176850000000, 0.906446840000000, 0.362137355000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.165176850000000, 0.906446840000000, 0.862137355000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 25 coordinates: [ 0.258730010000000, 0.165176850000000, 0.112137355000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.258730010000000, 0.165176850000000, 0.612137355000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.741269990000000, 0.834823150000000, 0.362137355000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.741269990000000, 0.834823150000000, 0.862137355000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 29 coordinates: [ 0.479132550000000, 0.896334210000000, 0.490660150000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.479132550000000, 0.896334210000000, 0.990660150000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.906446840000000, 0.741269990000000, 0.112137355000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.906446840000000, 0.741269990000000, 0.612137355000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 33 coordinates: [ 0.093553160000000, 0.258730010000000, 0.362137355000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.093553160000000, 0.258730010000000, 0.862137355000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.520867450000000, 0.103665790000000, 0.240660150000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.520867450000000, 0.103665790000000, 0.740660150000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 37 coordinates: [ 0.582798330000000, 0.479132550000000, 0.240660150000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.582798330000000, 0.479132550000000, 0.740660150000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.103665790000000, 0.582798330000000, 0.490660150000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.103665790000000, 0.582798330000000, 0.990660150000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 41 coordinates: [ 0.666666670000000, 0.333333330000000, 0.477255470000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.666666670000000, 0.333333330000000, 0.977255470000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.834823150000000, 0.093553160000000, 0.112137355000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.834823150000000, 0.093553160000000, 0.612137355000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 45 coordinates: [ 0.896334210000000, 0.417201670000000, 0.240660150000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.896334210000000, 0.417201670000000, 0.740660150000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.417201670000000, 0.520867450000000, 0.490660150000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.417201670000000, 0.520867450000000, 0.990660150000000 ] mass: 32.065000 reduced_to: 47born_effective_charge:- # 1 (Dy) - [ 4.544937090000000, -0.618100570000000, 0.274165820000000 ] - [ -0.505479730000000, 3.606650270000000, -0.542209830000000 ] - [ -0.015374190000000, -0.237927300000000, 3.658882710000000 ]- # 2 (Dy) - [ 3.354697433532757, -0.181705455825122, 0.332484577194893 ] - [ -0.069084616401440, 4.796889926467244, 0.508539479894861 ] - [ 0.213738180960139, 0.105649210876103, 3.658882710000001 ]- # 3 (Dy) - [ 4.327746516479681, 0.630874766625561, 0.606650397194893 ] - [ 0.743495605445750, 3.823840843520319, -0.033670350105139 ] - [ 0.198363990960139, -0.132278089123897, 3.658882710000001 ]- # 4 (Dy) - [ 3.354697433532757, -0.181705455825122, -0.332484577194893 ] - [ -0.069084616401440, 4.796889926467244, -0.508539479894861 ] - [ -0.213738180960139, -0.105649210876103, 3.658882710000001 ]- # 5 (Dy) - [ 4.327746516479681, 0.630874766625561, -0.606650397194893 ] - [ 0.743495605445750, 3.823840843520319, 0.033670350105139 ] - [ -0.198363990960139, 0.132278089123897, 3.658882710000001 ]- # 6 (Dy) - [ 4.544937090000000, -0.618100570000000, -0.274165820000000 ] - [ -0.505479730000000, 3.606650270000000, 0.542209830000000 ] - [ 0.015374190000000, 0.237927300000000, 3.658882710000001 ]- # 7 (Si) - [ 2.781510300000000, 0.208685790000000, 0.000000000000000 ] - [ -0.208685790000000, 2.781510300000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.313663660000000 ]- # 8 (Si) - [ 2.781510299893908, 0.208685790130533, 0.000000000000000 ] - [ -0.208685789869467, 2.781510300106092, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.313663660000001 ]- # 9 (Cu) - [ 0.118324240000000, -0.027655730000000, 0.000000000000000 ] - [ 0.027655730000000, 0.118324240000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.535217960000000 ]- # 10 (Cu) - [ 0.118324240014060, -0.027655730017299, 0.000000000000000 ] - [ 0.027655729982701, 0.118324239985940, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.535217960000000 ]- # 11 (S) - [ -1.870290090000000, -0.076382810000000, 0.000000000000000 ] - [ 0.076382810000000, -1.870290090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.463689130000000 ]- # 12 (S) - [ -1.595596960000000, -0.357010930000000, 0.128932450000000 ] - [ -0.478262400000000, -2.588998640000000, 0.005466150000000 ] - [ 0.099932720000000, -0.130449920000000, -2.524161220000000 ]- # 13 (S) - [ -1.978964258540758, 0.699599613580469, 0.059732400245149 ] - [ 0.578348142552976, -2.205631341459242, 0.114391852020510 ] - [ 0.162939304583364, 0.021319314220727, -2.524161220000000 ]- # 14 (S) - [ -1.978964258540758, 0.699599613580469, -0.059732400245149 ] - [ 0.578348142552976, -2.205631341459242, -0.114391852020510 ] - [ -0.162939304583364, -0.021319314220727, -2.524161220000000 ]- # 15 (S) - [ -2.382355760000000, -0.312868600000000, 0.210085720000000 ] - [ -0.234473130000000, -2.270998960000000, -0.042472490000000 ] - [ 0.213961050000000, 0.074530790000000, -1.596452320000000 ]- # 16 (S) - [ -2.702332181472632, -0.160711477811463, 0.069200049754851 ] - [ -0.281962948154833, -1.482263418527368, -0.108925702020510 ] - [ -0.063006584583364, -0.151769234220727, -2.524161220000000 ]- # 17 (S) - [ -2.702332181472632, -0.160711477811463, -0.069200049754851 ] - [ -0.281962948154833, -1.482263418527368, 0.108925702020510 ] - [ 0.063006584583364, 0.151769234220727, -2.524161220000000 ]- # 18 (S) - [ -2.382355760000000, -0.312868600000000, -0.210085720000000 ] - [ -0.234473130000000, -2.270998960000000, 0.042472490000000 ] - [ -0.213961050000000, -0.074530790000000, -1.596452320000000 ]- # 19 (S) - [ -2.061832238645608, 0.049418788771287, 0.141825115332278 ] - [ 0.127814258485536, -2.591522481354392, 0.160703325411450 ] - [ 0.042434967511894, 0.222561099810290, -1.596452320000000 ]- # 20 (S) - [ -2.535844081345734, 0.145856606539642, -0.068260604667722 ] - [ 0.224252076095464, -2.117510638654266, 0.203175815411450 ] - [ -0.171526082488106, 0.148030309810290, -1.596452320000000 ]- # 21 (S) - [ -1.870290089961168, -0.076382810047778, 0.000000000000000 ] - [ 0.076382809952223, -1.870290090038832, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.463689130000000 ]- # 22 (S) - [ -1.595596960000000, -0.357010930000000, -0.128932450000000 ] - [ -0.478262400000000, -2.588998640000000, -0.005466150000000 ] - [ -0.099932720000000, 0.130449920000000, -2.524161220000000 ]- # 23 (S) - [ -2.535844081345734, 0.145856606539642, 0.068260604667722 ] - [ 0.224252076095464, -2.117510638654266, -0.203175815411450 ] - [ 0.171526082488106, -0.148030309810290, -1.596452320000000 ]- # 24 (S) - [ -2.061832238645608, 0.049418788771287, -0.141825115332278 ] - [ 0.127814258485536, -2.591522481354392, -0.160703325411450 ] - [ -0.042434967511894, -0.222561099810290, -1.596452320000000 ]dielectric_constant: - [ 8.242586290000000, -0.000022090000000, 0.000000000000000 ] - [ 0.000022090000000, 8.242586290000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.833997270000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000000717826, 0.0000000000000000 ] forces: - [ -0.0898668000000000, 0.0053090000000000, -0.0092487000000000 ] - [ -0.0017523800000000, 0.0009984000000000, 0.0009976300000000 ] - [ 0.0024391400000000, -0.0073107300000000, 0.0012779900000000 ] - [ -0.0000381000000000, -0.0016258400000000, -0.0000913700000000 ] - [ -0.0015400800000000, -0.0017126200000000, -0.0017880200000000 ] - [ -0.0031276000000000, -0.0023491800000000, 0.0014950700000000 ] - [ -0.0011940400000000, 0.0034925000000000, -0.0058830900000000 ] - [ 0.0009264200000000, 0.0031568100000000, 0.0053939500000000 ] - [ 0.0138705900000000, 0.0007164900000000, -0.0004356000000000 ] - [ 0.0011919700000000, 0.0009210700000000, 0.0001090700000000 ] - [ 0.0037060700000000, 0.0024039300000000, 0.0006673200000000 ] - [ 0.0037249300000000, -0.0003851800000000, -0.0007796100000000 ] - [ 0.0003815800000000, 0.0073251100000000, 0.0039993500000000 ] - 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