# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3d0c4a1a-9376-47b9-b19b-18e6017162a1/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 GePb5O7 / Pbca (61) / materials id 583345](https://mdr.nims.go.jp/datasets/ab62d7bd-69b8-4f74-a850-dae5622f17de) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pbca" number: 61 Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.310917320000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.569129660000000, 0.000000000000000 ] # b - 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symbol: Pb # 10 coordinates: [ 0.705519350000000, 0.887572920000000, 0.579746440000000 ] mass: 207.200000 - symbol: Pb # 11 coordinates: [ 0.010486650000000, 0.884447840000000, 0.426356730000000 ] mass: 207.200000 - symbol: Pb # 12 coordinates: [ 0.979719780000000, 0.418137310000000, 0.767384670000000 ] mass: 207.200000 - symbol: Pb # 13 coordinates: [ 0.510486650000000, 0.615552160000000, 0.573643270000000 ] mass: 207.200000 - symbol: Pb # 14 coordinates: [ 0.294480650000000, 0.112427080000000, 0.420253560000000 ] mass: 207.200000 - symbol: Pb # 15 coordinates: [ 0.979719780000000, 0.081862690000000, 0.267384670000000 ] mass: 207.200000 - symbol: Pb # 16 coordinates: [ 0.989513350000000, 0.115552160000000, 0.573643270000000 ] mass: 207.200000 - symbol: Pb # 17 coordinates: [ 0.294480650000000, 0.387572920000000, 0.920253560000000 ] mass: 207.200000 - symbol: Pb # 18 coordinates: [ 0.701880590000000, 0.416084290000000, 0.920665390000000 ] mass: 207.200000 - symbol: Pb # 19 coordinates: [ 0.479719780000000, 0.418137310000000, 0.732615330000000 ] mass: 207.200000 - symbol: Pb # 20 coordinates: [ 0.489513350000000, 0.115552160000000, 0.926356730000000 ] mass: 207.200000 - symbol: Pb # 21 coordinates: [ 0.010486650000000, 0.615552160000000, 0.926356730000000 ] mass: 207.200000 - symbol: Pb # 22 coordinates: [ 0.239490810000000, 0.843751420000000, 0.254566990000000 ] mass: 207.200000 - symbol: Pb # 23 coordinates: [ 0.798119410000000, 0.583915710000000, 0.420665390000000 ] mass: 207.200000 - symbol: Pb # 24 coordinates: [ 0.260509190000000, 0.156248580000000, 0.754566990000000 ] mass: 207.200000 - symbol: Pb # 25 coordinates: [ 0.298119410000000, 0.916084290000000, 0.579334610000000 ] mass: 207.200000 - symbol: Pb # 26 coordinates: [ 0.739490810000000, 0.656248580000000, 0.745433010000000 ] mass: 207.200000 - symbol: Pb # 27 coordinates: [ 0.489513350000000, 0.384447840000000, 0.426356730000000 ] mass: 207.200000 - symbol: Pb # 28 coordinates: [ 0.479719780000000, 0.081862690000000, 0.232615330000000 ] mass: 207.200000 - symbol: Pb # 29 coordinates: [ 0.201880590000000, 0.083915710000000, 0.079334610000000 ] mass: 207.200000 - symbol: Pb # 30 coordinates: [ 0.520280220000000, 0.918137310000000, 0.767384670000000 ] mass: 207.200000 - symbol: Pb # 31 coordinates: [ 0.239490810000000, 0.656248580000000, 0.754566990000000 ] mass: 207.200000 - symbol: Pb # 32 coordinates: [ 0.020280220000000, 0.918137310000000, 0.732615330000000 ] mass: 207.200000 - symbol: Pb # 33 coordinates: [ 0.020280220000000, 0.581862690000000, 0.232615330000000 ] mass: 207.200000 - symbol: Pb # 34 coordinates: [ 0.794480650000000, 0.387572920000000, 0.579746440000000 ] mass: 207.200000 - symbol: Pb # 35 coordinates: [ 0.760509190000000, 0.156248580000000, 0.745433010000000 ] mass: 207.200000 - symbol: Pb # 36 coordinates: [ 0.798119410000000, 0.916084290000000, 0.920665390000000 ] mass: 207.200000 - symbol: Pb # 37 coordinates: [ 0.705519350000000, 0.612427080000000, 0.079746440000000 ] mass: 207.200000 - symbol: Pb # 38 coordinates: [ 0.205519350000000, 0.887572920000000, 0.920253560000000 ] mass: 207.200000 - symbol: Pb # 39 coordinates: [ 0.520280220000000, 0.581862690000000, 0.267384670000000 ] mass: 207.200000 - 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symbol: O # 100 coordinates: [ 0.065268320000000, 0.824261600000000, 0.614103310000000 ] mass: 15.999400 - symbol: O # 101 coordinates: [ 0.814074700000000, 0.789387190000000, 0.057393970000000 ] mass: 15.999400 - symbol: O # 102 coordinates: [ 0.530323610000000, 0.380917590000000, 0.192304260000000 ] mass: 15.999400 - symbol: O # 103 coordinates: [ 0.314074700000000, 0.710612810000000, 0.942606030000000 ] mass: 15.999400 - symbol: O # 104 coordinates: [ 0.969676390000000, 0.619082410000000, 0.692304260000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.107400803339966, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.086436925627818, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.057972721512141 ] # c*unit_cell: lattice: - [ 9.310917320000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.569129660000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.249492069999999 ] # c points: - symbol: Ge # 1 coordinates: [ 0.514032110000000, 0.186558840000000, 0.599684660000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 2 coordinates: [ 0.985967890000000, 0.686558840000000, 0.599684660000000 ] mass: 72.640000 reduced_to: 2 - symbol: Ge # 3 coordinates: [ 0.014032110000000, 0.313441160000000, 0.400315340000000 ] mass: 72.640000 reduced_to: 3 - symbol: Ge # 4 coordinates: [ 0.985967890000000, 0.813441160000000, 0.099684660000000 ] mass: 72.640000 reduced_to: 4 - symbol: Ge # 5 coordinates: [ 0.485967890000000, 0.686558840000000, 0.900315340000000 ] mass: 72.640000 reduced_to: 5 - symbol: Ge # 6 coordinates: [ 0.514032110000000, 0.313441160000000, 0.099684660000000 ] mass: 72.640000 reduced_to: 6 - symbol: Ge # 7 coordinates: [ 0.485967890000000, 0.813441160000000, 0.400315340000000 ] mass: 72.640000 reduced_to: 7 - symbol: Ge # 8 coordinates: [ 0.014032110000000, 0.186558840000000, 0.900315340000000 ] mass: 72.640000 reduced_to: 8 - symbol: Pb # 9 coordinates: [ 0.701880590000000, 0.083915710000000, 0.420665390000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 10 coordinates: [ 0.705519350000000, 0.887572920000000, 0.579746440000000 ] mass: 207.200000 reduced_to: 10 - symbol: Pb # 11 coordinates: [ 0.010486650000000, 0.884447840000000, 0.426356730000000 ] mass: 207.200000 reduced_to: 11 - symbol: Pb # 12 coordinates: [ 0.979719780000000, 0.418137310000000, 0.767384670000000 ] mass: 207.200000 reduced_to: 12 - symbol: Pb # 13 coordinates: [ 0.510486650000000, 0.615552160000000, 0.573643270000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 14 coordinates: [ 0.294480650000000, 0.112427080000000, 0.420253560000000 ] mass: 207.200000 reduced_to: 14 - symbol: Pb # 15 coordinates: [ 0.979719780000000, 0.081862690000000, 0.267384670000000 ] mass: 207.200000 reduced_to: 15 - symbol: Pb # 16 coordinates: [ 0.989513350000000, 0.115552160000000, 0.573643270000000 ] mass: 207.200000 reduced_to: 16 - symbol: Pb # 17 coordinates: [ 0.294480650000000, 0.387572920000000, 0.920253560000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.701880590000000, 0.416084290000000, 0.920665390000000 ] mass: 207.200000 reduced_to: 18 - symbol: Pb # 19 coordinates: [ 0.479719780000000, 0.418137310000000, 0.732615330000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 20 coordinates: [ 0.489513350000000, 0.115552160000000, 0.926356730000000 ] mass: 207.200000 reduced_to: 20 - symbol: Pb # 21 coordinates: [ 0.010486650000000, 0.615552160000000, 0.926356730000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 22 coordinates: [ 0.239490810000000, 0.843751420000000, 0.254566990000000 ] mass: 207.200000 reduced_to: 22 - symbol: Pb # 23 coordinates: [ 0.798119410000000, 0.583915710000000, 0.420665390000000 ] mass: 207.200000 reduced_to: 23 - symbol: Pb # 24 coordinates: [ 0.260509190000000, 0.156248580000000, 0.754566990000000 ] mass: 207.200000 reduced_to: 24 - symbol: Pb # 25 coordinates: [ 0.298119410000000, 0.916084290000000, 0.579334610000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 26 coordinates: [ 0.739490810000000, 0.656248580000000, 0.745433010000000 ] mass: 207.200000 reduced_to: 26 - symbol: Pb # 27 coordinates: [ 0.489513350000000, 0.384447840000000, 0.426356730000000 ] mass: 207.200000 reduced_to: 27 - symbol: Pb # 28 coordinates: [ 0.479719780000000, 0.081862690000000, 0.232615330000000 ] mass: 207.200000 reduced_to: 28 - symbol: Pb # 29 coordinates: [ 0.201880590000000, 0.083915710000000, 0.079334610000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 30 coordinates: [ 0.520280220000000, 0.918137310000000, 0.767384670000000 ] mass: 207.200000 reduced_to: 30 - symbol: Pb # 31 coordinates: [ 0.239490810000000, 0.656248580000000, 0.754566990000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 32 coordinates: [ 0.020280220000000, 0.918137310000000, 0.732615330000000 ] mass: 207.200000 reduced_to: 32 - symbol: Pb # 33 coordinates: [ 0.020280220000000, 0.581862690000000, 0.232615330000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 34 coordinates: [ 0.794480650000000, 0.387572920000000, 0.579746440000000 ] mass: 207.200000 reduced_to: 34 - symbol: Pb # 35 coordinates: [ 0.760509190000000, 0.156248580000000, 0.745433010000000 ] mass: 207.200000 reduced_to: 35 - symbol: Pb # 36 coordinates: [ 0.798119410000000, 0.916084290000000, 0.920665390000000 ] mass: 207.200000 reduced_to: 36 - symbol: Pb # 37 coordinates: [ 0.705519350000000, 0.612427080000000, 0.079746440000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 38 coordinates: [ 0.205519350000000, 0.887572920000000, 0.920253560000000 ] mass: 207.200000 reduced_to: 38 - symbol: Pb # 39 coordinates: [ 0.520280220000000, 0.581862690000000, 0.267384670000000 ] mass: 207.200000 reduced_to: 39 - symbol: Pb # 40 coordinates: [ 0.205519350000000, 0.612427080000000, 0.420253560000000 ] mass: 207.200000 reduced_to: 40 - symbol: Pb # 41 coordinates: [ 0.260509190000000, 0.343751420000000, 0.254566990000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 42 coordinates: [ 0.510486650000000, 0.884447840000000, 0.073643270000000 ] mass: 207.200000 reduced_to: 42 - symbol: Pb # 43 coordinates: [ 0.739490810000000, 0.843751420000000, 0.245433010000000 ] mass: 207.200000 reduced_to: 43 - symbol: Pb # 44 coordinates: [ 0.298119410000000, 0.583915710000000, 0.079334610000000 ] mass: 207.200000 reduced_to: 44 - symbol: Pb # 45 coordinates: [ 0.760509190000000, 0.343751420000000, 0.245433010000000 ] mass: 207.200000 reduced_to: 45 - symbol: Pb # 46 coordinates: [ 0.201880590000000, 0.416084290000000, 0.579334610000000 ] mass: 207.200000 reduced_to: 46 - symbol: Pb # 47 coordinates: [ 0.794480650000000, 0.112427080000000, 0.079746440000000 ] mass: 207.200000 reduced_to: 47 - symbol: Pb # 48 coordinates: [ 0.989513350000000, 0.384447840000000, 0.073643270000000 ] mass: 207.200000 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.590845410000000, 0.902644420000000, 0.459621190000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.853106520000000, 0.017134540000000, 0.670271550000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.646893480000000, 0.517134540000000, 0.670271550000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.090845410000000, 0.902644420000000, 0.040378810000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.146893480000000, 0.982865460000000, 0.329728450000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.851721160000000, 0.991952960000000, 0.502703530000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.030323610000000, 0.380917590000000, 0.307695740000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.409154590000000, 0.097355580000000, 0.540378810000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.673370060000000, 0.032243430000000, 0.831157280000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.469676390000000, 0.619082410000000, 0.807695740000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.326629940000000, 0.532243430000000, 0.668842720000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.409154590000000, 0.402644420000000, 0.040378810000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.969676390000000, 0.880917590000000, 0.192304260000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.065268320000000, 0.675738400000000, 0.114103310000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.148278840000000, 0.008047040000000, 0.497296470000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.434731680000000, 0.324261600000000, 0.614103310000000 ] mass: 15.999400 reduced_to: 64 - 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