# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1df57882-ed30-48f6-bb60-7711629832ec/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 Yb(DyS2)2 / I-42d (122) / materials id 676154](https://mdr.nims.go.jp/datasets/fa53d6ad-b0f2-49c3-aa77-5413d813652b) ## 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: "I-42d" number: 122 Hall_symbol: "I -4 2bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -4.098541180000000, 4.098541180000000, 4.090008615000000 ] # a - [ 4.098541180000000, -4.098541180000000, 4.090008615000000 ] # b - [ 4.098541180000000, 4.098541180000000, -4.090008615000000 ] # c points: - symbol: Yb # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 173.054000 - symbol: Yb # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 173.054000 - symbol: Dy # 3 coordinates: [ 0.875000000000000, 0.252853120000000, 0.877853120000000 ] mass: 162.500000 - symbol: Dy # 4 coordinates: [ 0.747146880000000, 0.625000000000000, 0.622146880000000 ] mass: 162.500000 - symbol: Dy # 5 coordinates: [ 0.375000000000000, 0.997146880000000, 0.122146880000000 ] mass: 162.500000 - symbol: Dy # 6 coordinates: [ 0.002853120000000, 0.125000000000000, 0.377853120000000 ] mass: 162.500000 - symbol: S # 7 coordinates: [ 0.980627890000000, 0.730220290000000, 0.101709220000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.480220290000000, 0.230627890000000, 0.601709220000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.769372110000000, 0.371081330000000, 0.249592400000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.628918670000000, 0.878511070000000, 0.398290780000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.121081330000000, 0.019372110000000, 0.749592400000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.628511070000000, 0.878918670000000, 0.898290780000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.269779710000000, 0.371488930000000, 0.250407600000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.121488930000000, 0.519779710000000, 0.750407600000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.121994626390456, 0.122249131252747 ] # a* - [ 0.121994626390456, 0.000000000000000, 0.122249131252747 ] # b* - [ 0.121994626390456, 0.121994626390456, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.197082360000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.197082360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.180017230000001 ] # c points: - symbol: Yb # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 173.054000 reduced_to: 2 - symbol: Yb # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 173.054000 reduced_to: 2 - symbol: Dy # 5 coordinates: [ 0.627853120000000, 0.250000000000000, 0.625000000000000 ] mass: 162.500000 reduced_to: 5 - symbol: Dy # 6 coordinates: [ 0.750000000000000, 0.872146880000000, 0.875000000000000 ] mass: 162.500000 reduced_to: 6 - symbol: Dy # 7 coordinates: [ 0.372146880000000, 0.750000000000000, 0.625000000000000 ] mass: 162.500000 reduced_to: 7 - symbol: Dy # 8 coordinates: [ 0.250000000000000, 0.127853120000000, 0.875000000000000 ] mass: 162.500000 reduced_to: 8 - symbol: Dy # 9 coordinates: [ 0.127853120000000, 0.750000000000000, 0.125000000000000 ] mass: 162.500000 reduced_to: 5 - symbol: Dy # 10 coordinates: [ 0.250000000000000, 0.372146880000000, 0.375000000000000 ] mass: 162.500000 reduced_to: 6 - symbol: Dy # 11 coordinates: [ 0.872146880000000, 0.250000000000000, 0.125000000000000 ] mass: 162.500000 reduced_to: 7 - symbol: Dy # 12 coordinates: [ 0.750000000000000, 0.627853120000000, 0.375000000000000 ] mass: 162.500000 reduced_to: 8 - symbol: S # 13 coordinates: [ 0.925650810000000, 0.176058410000000, 0.804569480000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.176058410000000, 0.425650810000000, 0.054569480000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.925650810000000, 0.323941590000000, 0.445430520000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.323941590000000, 0.074349190000000, 0.554569480000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.323941590000000, 0.425650810000000, 0.695430520000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.574349190000000, 0.323941590000000, 0.304569480000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.176058410000000, 0.074349190000000, 0.195430520000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.574349190000000, 0.176058410000000, 0.945430520000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.425650810000000, 0.676058410000000, 0.304569480000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 22 coordinates: [ 0.676058410000000, 0.925650810000000, 0.554569480000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 23 coordinates: [ 0.425650810000000, 0.823941590000000, 0.945430520000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 24 coordinates: [ 0.823941590000000, 0.574349190000000, 0.054569480000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 25 coordinates: [ 0.823941590000000, 0.925650810000000, 0.195430520000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 26 coordinates: [ 0.074349190000000, 0.823941590000000, 0.804569480000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 27 coordinates: [ 0.676058410000000, 0.574349190000000, 0.695430520000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 28 coordinates: [ 0.074349190000000, 0.676058410000000, 0.445430520000000 ] mass: 32.065000 reduced_to: 20supercell: lattice: - [ 8.197082360000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.197082360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.360034460000001 ] # c points: - symbol: Yb # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.125000000000000 ] mass: 173.054000 reduced_to: 3 - symbol: Yb # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.625000000000000 ] mass: 173.054000 reduced_to: 3 - symbol: Yb # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.375000000000000 ] mass: 173.054000 reduced_to: 3 - symbol: Yb # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.875000000000000 ] mass: 173.054000 reduced_to: 3 - symbol: Dy # 9 coordinates: [ 0.627853120000000, 0.250000000000000, 0.312500000000000 ] mass: 162.500000 reduced_to: 9 - symbol: Dy # 10 coordinates: [ 0.627853120000000, 0.250000000000000, 0.812500000000000 ] mass: 162.500000 reduced_to: 9 - symbol: Dy # 11 coordinates: [ 0.750000000000000, 0.872146880000000, 0.437500000000000 ] mass: 162.500000 reduced_to: 11 - symbol: Dy # 12 coordinates: [ 0.750000000000000, 0.872146880000000, 0.937500000000000 ] mass: 162.500000 reduced_to: 11 - symbol: Dy # 13 coordinates: [ 0.372146880000000, 0.750000000000000, 0.312500000000000 ] mass: 162.500000 reduced_to: 13 - symbol: Dy # 14 coordinates: [ 0.372146880000000, 0.750000000000000, 0.812500000000000 ] mass: 162.500000 reduced_to: 13 - symbol: Dy # 15 coordinates: [ 0.250000000000000, 0.127853120000000, 0.437500000000000 ] mass: 162.500000 reduced_to: 15 - symbol: Dy # 16 coordinates: [ 0.250000000000000, 0.127853120000000, 0.937500000000000 ] mass: 162.500000 reduced_to: 15 - symbol: Dy # 17 coordinates: [ 0.127853120000000, 0.750000000000000, 0.062500000000000 ] mass: 162.500000 reduced_to: 9 - symbol: Dy # 18 coordinates: [ 0.127853120000000, 0.750000000000000, 0.562500000000000 ] mass: 162.500000 reduced_to: 9 - symbol: Dy # 19 coordinates: [ 0.250000000000000, 0.372146880000000, 0.187500000000000 ] mass: 162.500000 reduced_to: 11 - symbol: Dy # 20 coordinates: [ 0.250000000000000, 0.372146880000000, 0.687500000000000 ] mass: 162.500000 reduced_to: 11 - symbol: Dy # 21 coordinates: [ 0.872146880000000, 0.250000000000000, 0.062500000000000 ] mass: 162.500000 reduced_to: 13 - symbol: Dy # 22 coordinates: [ 0.872146880000000, 0.250000000000000, 0.562500000000000 ] mass: 162.500000 reduced_to: 13 - symbol: Dy # 23 coordinates: [ 0.750000000000000, 0.627853120000000, 0.187500000000000 ] mass: 162.500000 reduced_to: 15 - symbol: Dy # 24 coordinates: [ 0.750000000000000, 0.627853120000000, 0.687500000000000 ] mass: 162.500000 reduced_to: 15 - symbol: S # 25 coordinates: [ 0.925650810000000, 0.176058410000000, 0.402284740000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.925650810000000, 0.176058410000000, 0.902284740000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.176058410000000, 0.425650810000000, 0.027284740000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.176058410000000, 0.425650810000000, 0.527284740000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 29 coordinates: [ 0.925650810000000, 0.323941590000000, 0.222715260000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.925650810000000, 0.323941590000000, 0.722715260000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.323941590000000, 0.074349190000000, 0.277284740000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.323941590000000, 0.074349190000000, 0.777284740000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 33 coordinates: [ 0.323941590000000, 0.425650810000000, 0.347715260000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.323941590000000, 0.425650810000000, 0.847715260000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.574349190000000, 0.323941590000000, 0.152284740000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.574349190000000, 0.323941590000000, 0.652284740000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 37 coordinates: [ 0.176058410000000, 0.074349190000000, 0.097715260000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.176058410000000, 0.074349190000000, 0.597715260000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.574349190000000, 0.176058410000000, 0.472715260000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.574349190000000, 0.176058410000000, 0.972715260000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 41 coordinates: [ 0.425650810000000, 0.676058410000000, 0.152284740000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 42 coordinates: [ 0.425650810000000, 0.676058410000000, 0.652284740000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 43 coordinates: [ 0.676058410000000, 0.925650810000000, 0.277284740000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 44 coordinates: [ 0.676058410000000, 0.925650810000000, 0.777284740000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 45 coordinates: [ 0.425650810000000, 0.823941590000000, 0.472715260000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 46 coordinates: [ 0.425650810000000, 0.823941590000000, 0.972715260000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 47 coordinates: [ 0.823941590000000, 0.574349190000000, 0.027284740000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 48 coordinates: [ 0.823941590000000, 0.574349190000000, 0.527284740000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 49 coordinates: [ 0.823941590000000, 0.925650810000000, 0.097715260000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 50 coordinates: [ 0.823941590000000, 0.925650810000000, 0.597715260000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 51 coordinates: [ 0.074349190000000, 0.823941590000000, 0.402284740000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 52 coordinates: [ 0.074349190000000, 0.823941590000000, 0.902284740000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 53 coordinates: [ 0.676058410000000, 0.574349190000000, 0.347715260000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 54 coordinates: [ 0.676058410000000, 0.574349190000000, 0.847715260000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 55 coordinates: [ 0.074349190000000, 0.676058410000000, 0.222715260000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 56 coordinates: [ 0.074349190000000, 0.676058410000000, 0.722715260000000 ] mass: 32.065000 reduced_to: 39born_effective_charge:- # 1 (Yb) - [ 2.512472540000000, -0.098881720000000, -0.000000000000000 ] - [ 0.098881720000000, 2.512472540000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.854902820000000 ]- # 2 (Yb) - [ 2.512472540000000, 0.098881720000000, 0.000000000000000 ] - [ -0.098881720000000, 2.512472540000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.854902820000000 ]- # 3 (Dy) - [ 3.936371120000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.166780060000000, -0.333962360000000 ] - [ -0.000000000000000, -0.186739270000000, 3.818848890000000 ]- # 4 (Dy) - [ 4.166780060000000, -0.000000000000000, 0.333962360000000 ] - [ -0.000000000000000, 3.936371120000000, 0.000000000000000 ] - [ 0.186739270000000, -0.000000000000000, 3.818848890000000 ]- # 5 (Dy) - [ 3.936371120000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 4.166780060000000, 0.333962360000000 ] - [ 0.000000000000000, 0.186739270000000, 3.818848890000000 ]- # 6 (Dy) - [ 4.166780060000000, -0.000000000000000, -0.333962360000000 ] - [ -0.000000000000000, 3.936371120000000, -0.000000000000000 ] - [ -0.186739270000000, 0.000000000000000, 3.818848890000000 ]- # 7 (S) - [ -2.984747220000000, -0.070674740000000, -0.183427110000000 ] - [ -0.130417350000000, -2.323064640000000, -0.139807790000000 ] - [ -0.332466310000000, -0.029543590000000, -2.623150150000000 ]- # 8 (S) - [ -2.323064640000000, -0.130417350000000, -0.139807790000000 ] - [ -0.070674740000000, -2.984747220000000, -0.183427110000000 ] - [ -0.029543590000000, -0.332466310000000, -2.623150150000000 ]- # 9 (S) - [ -2.984747220000000, 0.070674740000000, 0.183427110000000 ] - [ 0.130417350000000, -2.323064640000000, -0.139807790000000 ] - [ 0.332466310000000, -0.029543590000000, -2.623150150000000 ]- # 10 (S) - [ -2.323064640000000, -0.130417350000000, 0.139807790000000 ] - [ -0.070674740000000, -2.984747220000000, 0.183427110000000 ] - [ 0.029543590000000, 0.332466310000000, -2.623150150000000 ]- # 11 (S) - [ -2.323064640000000, 0.130417350000000, -0.139807790000000 ] - [ 0.070674740000000, -2.984747220000000, 0.183427110000000 ] - [ -0.029543590000000, 0.332466310000000, -2.623150150000000 ]- # 12 (S) - [ -2.984747220000000, -0.070674740000000, 0.183427110000000 ] - [ -0.130417350000000, -2.323064640000000, 0.139807790000000 ] - 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