# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2dbdfe00-f35f-4780-a7f9-83c533304207/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 Pr2PbS4 / I-42d (122) / materials id 675638](https://mdr.nims.go.jp/datasets/89e33cf5-c67f-4e2b-a12d-ff5f5963a7d4) ## 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: - [ -4.304006240000000, 4.304006240000000, 4.297850560000000 ] # a - [ 4.304006240000000, -4.304006240000000, 4.297850560000000 ] # b - [ 4.304006240000000, 4.304006240000000, -4.297850560000000 ] # c points: - symbol: Pr # 1 coordinates: [ 0.007604810000000, 0.625000000000000, 0.882604810000000 ] mass: 140.907650 - symbol: Pr # 2 coordinates: [ 0.875000000000000, 0.992395190000000, 0.617395190000000 ] mass: 140.907650 - symbol: Pr # 3 coordinates: [ 0.742395190000000, 0.125000000000000, 0.117395190000000 ] mass: 140.907650 - symbol: Pr # 4 coordinates: [ 0.375000000000000, 0.257604810000000, 0.382604810000000 ] mass: 140.907650 - symbol: Pb # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 - symbol: Pb # 6 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 207.200000 - symbol: S # 7 coordinates: [ 0.116922530000000, 0.364971070000000, 0.092811660000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.114971070000000, 0.366922530000000, 0.592811660000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.635028930000000, 0.727840590000000, 0.751951460000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.975889130000000, 0.883077470000000, 0.248048540000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.774110870000000, 0.522159410000000, 0.407188340000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.477840590000000, 0.885028930000000, 0.251951460000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.633077470000000, 0.225889130000000, 0.748048540000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.272159410000000, 0.024110870000000, 0.907188340000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.116170835291354, 0.116337223228162 ] # a* - [ 0.116170835291354, 0.000000000000000, 0.116337223228162 ] # b* - [ 0.116170835291354, 0.116170835291354, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.608012479999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.608012479999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.595701119999999 ] # c points: - symbol: Pr # 1 coordinates: [ 0.750000000000000, 0.132604810000000, 0.875000000000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 2 coordinates: [ 0.367395190000000, 0.250000000000000, 0.625000000000000 ] mass: 140.907650 reduced_to: 2 - symbol: Pr # 3 coordinates: [ 0.750000000000000, 0.367395190000000, 0.375000000000000 ] mass: 140.907650 reduced_to: 3 - symbol: Pr # 4 coordinates: [ 0.632604810000000, 0.750000000000000, 0.625000000000000 ] mass: 140.907650 reduced_to: 4 - symbol: Pr # 5 coordinates: [ 0.250000000000000, 0.632604810000000, 0.375000000000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 6 coordinates: [ 0.867395190000000, 0.750000000000000, 0.125000000000000 ] mass: 140.907650 reduced_to: 2 - symbol: Pr # 7 coordinates: [ 0.250000000000000, 0.867395190000000, 0.875000000000000 ] mass: 140.907650 reduced_to: 3 - symbol: Pr # 8 coordinates: [ 0.132604810000000, 0.250000000000000, 0.125000000000000 ] mass: 140.907650 reduced_to: 4 - symbol: Pb # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 10 - symbol: Pb # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 10 - symbol: S # 13 coordinates: [ 0.670430100000000, 0.422381560000000, 0.694540970000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.422381560000000, 0.170430100000000, 0.944540970000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.922381560000000, 0.829569900000000, 0.805459030000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.577618440000000, 0.670430100000000, 0.305459030000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.577618440000000, 0.829569900000000, 0.944540970000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.329569900000000, 0.922381560000000, 0.555459030000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.670430100000000, 0.077618440000000, 0.555459030000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.829569900000000, 0.077618440000000, 0.194540970000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.170430100000000, 0.922381560000000, 0.194540970000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 22 coordinates: [ 0.922381560000000, 0.670430100000000, 0.444540970000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 23 coordinates: [ 0.422381560000000, 0.329569900000000, 0.305459030000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 24 coordinates: [ 0.077618440000000, 0.170430100000000, 0.805459030000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 25 coordinates: [ 0.077618440000000, 0.329569900000000, 0.444540970000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 26 coordinates: [ 0.829569900000000, 0.422381560000000, 0.055459030000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 27 coordinates: [ 0.170430100000000, 0.577618440000000, 0.055459030000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 28 coordinates: [ 0.329569900000000, 0.577618440000000, 0.694540970000000 ] mass: 32.065000 reduced_to: 20supercell: lattice: - [ 8.608012479999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.608012479999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.191402239999999 ] # c points: - symbol: Pr # 1 coordinates: [ 0.750000000000000, 0.132604810000000, 0.437500000000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 2 coordinates: [ 0.750000000000000, 0.132604810000000, 0.937500000000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 3 coordinates: [ 0.367395190000000, 0.250000000000000, 0.312500000000000 ] mass: 140.907650 reduced_to: 3 - symbol: Pr # 4 coordinates: [ 0.367395190000000, 0.250000000000000, 0.812500000000000 ] mass: 140.907650 reduced_to: 3 - symbol: Pr # 5 coordinates: [ 0.750000000000000, 0.367395190000000, 0.187500000000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 6 coordinates: [ 0.750000000000000, 0.367395190000000, 0.687500000000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 7 coordinates: [ 0.632604810000000, 0.750000000000000, 0.312500000000000 ] mass: 140.907650 reduced_to: 7 - symbol: Pr # 8 coordinates: [ 0.632604810000000, 0.750000000000000, 0.812500000000000 ] mass: 140.907650 reduced_to: 7 - symbol: Pr # 9 coordinates: [ 0.250000000000000, 0.632604810000000, 0.187500000000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 10 coordinates: [ 0.250000000000000, 0.632604810000000, 0.687500000000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 11 coordinates: [ 0.867395190000000, 0.750000000000000, 0.062500000000000 ] mass: 140.907650 reduced_to: 3 - symbol: Pr # 12 coordinates: [ 0.867395190000000, 0.750000000000000, 0.562500000000000 ] mass: 140.907650 reduced_to: 3 - symbol: Pr # 13 coordinates: [ 0.250000000000000, 0.867395190000000, 0.437500000000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 14 coordinates: [ 0.250000000000000, 0.867395190000000, 0.937500000000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 15 coordinates: [ 0.132604810000000, 0.250000000000000, 0.062500000000000 ] mass: 140.907650 reduced_to: 7 - symbol: Pr # 16 coordinates: [ 0.132604810000000, 0.250000000000000, 0.562500000000000 ] mass: 140.907650 reduced_to: 7 - symbol: Pb # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.375000000000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.875000000000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 23 coordinates: [ 0.500000000000000, 0.000000000000000, 0.125000000000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 24 coordinates: [ 0.500000000000000, 0.000000000000000, 0.625000000000000 ] mass: 207.200000 reduced_to: 19 - symbol: S # 25 coordinates: [ 0.670430100000000, 0.422381560000000, 0.347270485000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.670430100000000, 0.422381560000000, 0.847270485000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.422381560000000, 0.170430100000000, 0.472270485000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.422381560000000, 0.170430100000000, 0.972270485000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 29 coordinates: [ 0.922381560000000, 0.829569900000000, 0.402729515000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.922381560000000, 0.829569900000000, 0.902729515000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.577618440000000, 0.670430100000000, 0.152729515000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.577618440000000, 0.670430100000000, 0.652729515000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 33 coordinates: [ 0.577618440000000, 0.829569900000000, 0.472270485000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.577618440000000, 0.829569900000000, 0.972270485000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.329569900000000, 0.922381560000000, 0.277729515000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.329569900000000, 0.922381560000000, 0.777729515000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 37 coordinates: [ 0.670430100000000, 0.077618440000000, 0.277729515000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.670430100000000, 0.077618440000000, 0.777729515000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.829569900000000, 0.077618440000000, 0.097270485000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.829569900000000, 0.077618440000000, 0.597270485000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 41 coordinates: [ 0.170430100000000, 0.922381560000000, 0.097270485000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 42 coordinates: [ 0.170430100000000, 0.922381560000000, 0.597270485000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 43 coordinates: [ 0.922381560000000, 0.670430100000000, 0.222270485000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 44 coordinates: [ 0.922381560000000, 0.670430100000000, 0.722270485000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 45 coordinates: [ 0.422381560000000, 0.329569900000000, 0.152729515000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 46 coordinates: [ 0.422381560000000, 0.329569900000000, 0.652729515000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 47 coordinates: [ 0.077618440000000, 0.170430100000000, 0.402729515000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 48 coordinates: [ 0.077618440000000, 0.170430100000000, 0.902729515000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 49 coordinates: [ 0.077618440000000, 0.329569900000000, 0.222270485000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 50 coordinates: [ 0.077618440000000, 0.329569900000000, 0.722270485000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 51 coordinates: [ 0.829569900000000, 0.422381560000000, 0.027729515000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 52 coordinates: [ 0.829569900000000, 0.422381560000000, 0.527729515000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 53 coordinates: [ 0.170430100000000, 0.577618440000000, 0.027729515000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 54 coordinates: [ 0.170430100000000, 0.577618440000000, 0.527729515000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 55 coordinates: [ 0.329569900000000, 0.577618440000000, 0.347270485000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 56 coordinates: [ 0.329569900000000, 0.577618440000000, 0.847270485000000 ] mass: 32.065000 reduced_to: 39born_effective_charge:- # 1 (Pr) - [ 4.040993880000000, -0.000000000000000, 0.330022280000000 ] - [ -0.000000000000000, 4.297303000000000, 0.000000000000000 ] - [ 0.087637420000000, -0.000000000000000, 4.348485210000000 ]- # 2 (Pr) - [ 4.297303000000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 4.040993880000000, -0.330022280000000 ] - [ -0.000000000000000, -0.087637420000000, 4.348485210000000 ]- # 3 (Pr) - [ 4.040993880000000, 0.000000000000000, -0.330022280000000 ] - [ -0.000000000000000, 4.297303000000000, -0.000000000000000 ] - [ -0.087637420000000, 0.000000000000000, 4.348485210000000 ]- # 4 (Pr) - [ 4.297303000000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 4.040993880000000, 0.330022280000000 ] - [ 0.000000000000000, 0.087637420000000, 4.348485210000000 ]- # 5 (Pb) - [ 4.304051770000000, -0.168129790000000, 0.000000000000000 ] - [ 0.168129790000000, 4.304051770000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.200509980000000 ]- # 6 (Pb) - [ 4.304051770000000, 0.168129790000000, -0.000000000000000 ] - [ -0.168129790000000, 4.304051770000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 4.200509980000000 ]- # 7 (S) - [ -3.273929450000000, -0.352279340000000, 0.238915770000000 ] - [ -0.170879870000000, -3.047244860000000, 0.146825470000000 ] - [ 0.242126550000000, 0.194913560000000, -3.224370100000000 ]- # 8 (S) - [ -3.047244860000000, -0.170879870000000, 0.146825470000000 ] - [ -0.352279340000000, -3.273929450000000, 0.238915770000000 ] - [ 0.194913560000000, 0.242126550000000, -3.224370100000000 ]- # 9 (S) - [ -3.047244860000000, 0.170879870000000, -0.146825470000000 ] - [ 0.352279340000000, -3.273929450000000, 0.238915770000000 ] - [ -0.194913560000000, 0.242126550000000, -3.224370100000000 ]- # 10 (S) - [ -3.047244860000000, 0.170879870000000, 0.146825470000000 ] - [ 0.352279340000000, -3.273929450000000, -0.238915770000000 ] - [ 0.194913560000000, -0.242126550000000, -3.224370100000000 ]- # 11 (S) - [ -3.047244860000000, -0.170879870000000, -0.146825470000000 ] - [ -0.352279340000000, -3.273929450000000, -0.238915770000000 ] - [ -0.194913560000000, -0.242126550000000, -3.224370100000000 ]- # 12 (S) - [ -3.273929450000000, 0.352279340000000, 0.238915770000000 ] - [ 0.170879870000000, -3.047244860000000, -0.146825470000000 ] - 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