# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c7c95c8e-4afe-4d25-9b95-5d7e897cf9ce/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 BaPb2BrF5 / P4/nmm (129) / materials id 554116](https://mdr.nims.go.jp/datasets/7c4b1238-9fbb-4b40-b60d-6d7249b6b200) ## 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: "P4/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.906972560000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.906972560000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.627355240000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Pb # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.326665900000000 ] mass: 207.200000 - symbol: Pb # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.673334100000000 ] mass: 207.200000 - symbol: Pb # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.279599060000000 ] mass: 207.200000 - symbol: Pb # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.720400940000000 ] mass: 207.200000 - symbol: Br # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 - symbol: Br # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 - symbol: F # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.960694960000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.265781780000000, 0.234218220000000, 0.810973780000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.234218220000000, 0.265781780000000, 0.189026220000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.039305040000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.734218220000000, 0.765781780000000, 0.810973780000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.234218220000000, 0.734218220000000, 0.189026220000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.265781780000000, 0.765781780000000, 0.810973780000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.734218220000000, 0.234218220000000, 0.810973780000000 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.765781780000000, 0.265781780000000, 0.189026220000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.765781780000000, 0.734218220000000, 0.189026220000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.169291458499682, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.169291458499682, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.103870686712086 ] # c*unit_cell: lattice: - [ 5.906972560000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.906972560000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.627355240000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Pb # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.326665900000000 ] mass: 207.200000 reduced_to: 3 - symbol: Pb # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.673334100000000 ] mass: 207.200000 reduced_to: 4 - symbol: Pb # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.279599060000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.720400940000000 ] mass: 207.200000 reduced_to: 6 - symbol: Br # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.960694960000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.265781780000000, 0.234218220000000, 0.810973780000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.234218220000000, 0.265781780000000, 0.189026220000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.039305040000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.734218220000000, 0.765781780000000, 0.810973780000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.234218220000000, 0.734218220000000, 0.189026220000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.265781780000000, 0.765781780000000, 0.810973780000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.734218220000000, 0.234218220000000, 0.810973780000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.765781780000000, 0.265781780000000, 0.189026220000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.765781780000000, 0.734218220000000, 0.189026220000000 ] mass: 18.998403 reduced_to: 18supercell: lattice: - [ 11.813945120000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.813945120000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.254710480000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Pb # 17 coordinates: [ 0.000000000000000, 0.250000000000000, 0.163332950000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.500000000000000, 0.250000000000000, 0.163332950000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 19 coordinates: [ 0.000000000000000, 0.750000000000000, 0.163332950000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 20 coordinates: [ 0.500000000000000, 0.750000000000000, 0.163332950000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.663332950000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 22 coordinates: [ 0.500000000000000, 0.250000000000000, 0.663332950000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 23 coordinates: [ 0.000000000000000, 0.750000000000000, 0.663332950000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 24 coordinates: [ 0.500000000000000, 0.750000000000000, 0.663332950000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 25 coordinates: [ 0.250000000000000, 0.000000000000000, 0.336667050000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 26 coordinates: [ 0.750000000000000, 0.000000000000000, 0.336667050000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 27 coordinates: [ 0.250000000000000, 0.500000000000000, 0.336667050000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.336667050000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 29 coordinates: [ 0.250000000000000, 0.000000000000000, 0.836667050000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 30 coordinates: [ 0.750000000000000, 0.000000000000000, 0.836667050000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 31 coordinates: [ 0.250000000000000, 0.500000000000000, 0.836667050000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 32 coordinates: [ 0.750000000000000, 0.500000000000000, 0.836667050000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 33 coordinates: [ 0.250000000000000, 0.000000000000000, 0.139799530000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 34 coordinates: [ 0.750000000000000, 0.000000000000000, 0.139799530000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 35 coordinates: [ 0.250000000000000, 0.500000000000000, 0.139799530000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 36 coordinates: [ 0.750000000000000, 0.500000000000000, 0.139799530000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 37 coordinates: [ 0.250000000000000, 0.000000000000000, 0.639799530000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 38 coordinates: [ 0.750000000000000, 0.000000000000000, 0.639799530000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 39 coordinates: [ 0.250000000000000, 0.500000000000000, 0.639799530000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 40 coordinates: [ 0.750000000000000, 0.500000000000000, 0.639799530000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 41 coordinates: [ 0.000000000000000, 0.250000000000000, 0.360200470000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 42 coordinates: [ 0.500000000000000, 0.250000000000000, 0.360200470000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 43 coordinates: [ 0.000000000000000, 0.750000000000000, 0.360200470000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 44 coordinates: [ 0.500000000000000, 0.750000000000000, 0.360200470000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 45 coordinates: [ 0.000000000000000, 0.250000000000000, 0.860200470000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 46 coordinates: [ 0.500000000000000, 0.250000000000000, 0.860200470000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 47 coordinates: [ 0.000000000000000, 0.750000000000000, 0.860200470000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 48 coordinates: [ 0.500000000000000, 0.750000000000000, 0.860200470000000 ] mass: 207.200000 reduced_to: 41 - symbol: Br # 49 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 52 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 53 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 54 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 55 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 56 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 57 - symbol: F # 65 coordinates: [ 0.000000000000000, 0.250000000000000, 0.480347480000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 66 coordinates: [ 0.500000000000000, 0.250000000000000, 0.480347480000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 67 coordinates: [ 0.000000000000000, 0.750000000000000, 0.480347480000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 68 coordinates: [ 0.500000000000000, 0.750000000000000, 0.480347480000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 69 coordinates: [ 0.000000000000000, 0.250000000000000, 0.980347480000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 70 coordinates: [ 0.500000000000000, 0.250000000000000, 0.980347480000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 71 coordinates: [ 0.000000000000000, 0.750000000000000, 0.980347480000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 72 coordinates: [ 0.500000000000000, 0.750000000000000, 0.980347480000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 73 coordinates: [ 0.132890890000000, 0.117109110000000, 0.405486890000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 74 coordinates: [ 0.632890890000000, 0.117109110000000, 0.405486890000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 75 coordinates: [ 0.132890890000000, 0.617109110000000, 0.405486890000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 76 coordinates: [ 0.632890890000000, 0.617109110000000, 0.405486890000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 77 coordinates: [ 0.132890890000000, 0.117109110000000, 0.905486890000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 78 coordinates: [ 0.632890890000000, 0.117109110000000, 0.905486890000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 79 coordinates: [ 0.132890890000000, 0.617109110000000, 0.905486890000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 80 coordinates: [ 0.632890890000000, 0.617109110000000, 0.905486890000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 81 coordinates: [ 0.117109110000000, 0.132890890000000, 0.094513110000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 82 coordinates: [ 0.617109110000000, 0.132890890000000, 0.094513110000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 83 coordinates: [ 0.117109110000000, 0.632890890000000, 0.094513110000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 84 coordinates: [ 0.617109110000000, 0.632890890000000, 0.094513110000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 85 coordinates: [ 0.117109110000000, 0.132890890000000, 0.594513110000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 86 coordinates: [ 0.617109110000000, 0.132890890000000, 0.594513110000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 87 coordinates: [ 0.117109110000000, 0.632890890000000, 0.594513110000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 88 coordinates: [ 0.617109110000000, 0.632890890000000, 0.594513110000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 89 coordinates: [ 0.250000000000000, 0.000000000000000, 0.019652520000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 90 coordinates: [ 0.750000000000000, 0.000000000000000, 0.019652520000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 91 coordinates: [ 0.250000000000000, 0.500000000000000, 0.019652520000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 92 coordinates: [ 0.750000000000000, 0.500000000000000, 0.019652520000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 93 coordinates: [ 0.250000000000000, 0.000000000000000, 0.519652520000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 94 coordinates: [ 0.750000000000000, 0.000000000000000, 0.519652520000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 95 coordinates: [ 0.250000000000000, 0.500000000000000, 0.519652520000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 96 coordinates: [ 0.750000000000000, 0.500000000000000, 0.519652520000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 97 coordinates: [ 0.367109110000000, 0.382890890000000, 0.405486890000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 98 coordinates: [ 0.867109110000000, 0.382890890000000, 0.405486890000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 99 coordinates: [ 0.367109110000000, 0.882890890000000, 0.405486890000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 100 coordinates: [ 0.867109110000000, 0.882890890000000, 0.405486890000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 101 coordinates: [ 0.367109110000000, 0.382890890000000, 0.905486890000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 102 coordinates: [ 0.867109110000000, 0.382890890000000, 0.905486890000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 103 coordinates: [ 0.367109110000000, 0.882890890000000, 0.905486890000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 104 coordinates: [ 0.867109110000000, 0.882890890000000, 0.905486890000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 105 coordinates: [ 0.117109110000000, 0.367109110000000, 0.094513110000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 106 coordinates: [ 0.617109110000000, 0.367109110000000, 0.094513110000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 107 coordinates: [ 0.117109110000000, 0.867109110000000, 0.094513110000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 108 coordinates: [ 0.617109110000000, 0.867109110000000, 0.094513110000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 109 coordinates: [ 0.117109110000000, 0.367109110000000, 0.594513110000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 110 coordinates: [ 0.617109110000000, 0.367109110000000, 0.594513110000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 111 coordinates: [ 0.117109110000000, 0.867109110000000, 0.594513110000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 112 coordinates: [ 0.617109110000000, 0.867109110000000, 0.594513110000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 113 coordinates: [ 0.132890890000000, 0.382890890000000, 0.405486890000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 114 coordinates: [ 0.632890890000000, 0.382890890000000, 0.405486890000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 115 coordinates: [ 0.132890890000000, 0.882890890000000, 0.405486890000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 116 coordinates: [ 0.632890890000000, 0.882890890000000, 0.405486890000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 117 coordinates: [ 0.132890890000000, 0.382890890000000, 0.905486890000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 118 coordinates: [ 0.632890890000000, 0.382890890000000, 0.905486890000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 119 coordinates: [ 0.132890890000000, 0.882890890000000, 0.905486890000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 120 coordinates: [ 0.632890890000000, 0.882890890000000, 0.905486890000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 121 coordinates: [ 0.367109110000000, 0.117109110000000, 0.405486890000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 122 coordinates: [ 0.867109110000000, 0.117109110000000, 0.405486890000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 123 coordinates: [ 0.367109110000000, 0.617109110000000, 0.405486890000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 124 coordinates: [ 0.867109110000000, 0.617109110000000, 0.405486890000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 125 coordinates: [ 0.367109110000000, 0.117109110000000, 0.905486890000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 126 coordinates: [ 0.867109110000000, 0.117109110000000, 0.905486890000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 127 coordinates: [ 0.367109110000000, 0.617109110000000, 0.905486890000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 128 coordinates: [ 0.867109110000000, 0.617109110000000, 0.905486890000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 129 coordinates: [ 0.382890890000000, 0.132890890000000, 0.094513110000000 ] mass: 18.998403 reduced_to: 129 - symbol: F # 130 coordinates: [ 0.882890890000000, 0.132890890000000, 0.094513110000000 ] mass: 18.998403 reduced_to: 129 - symbol: F # 131 coordinates: [ 0.382890890000000, 0.632890890000000, 0.094513110000000 ] mass: 18.998403 reduced_to: 129 - symbol: F # 132 coordinates: [ 0.882890890000000, 0.632890890000000, 0.094513110000000 ] mass: 18.998403 reduced_to: 129 - symbol: F # 133 coordinates: [ 0.382890890000000, 0.132890890000000, 0.594513110000000 ] mass: 18.998403 reduced_to: 129 - symbol: F # 134 coordinates: [ 0.882890890000000, 0.132890890000000, 0.594513110000000 ] mass: 18.998403 reduced_to: 129 - symbol: F # 135 coordinates: [ 0.382890890000000, 0.632890890000000, 0.594513110000000 ] mass: 18.998403 reduced_to: 129 - symbol: F # 136 coordinates: [ 0.882890890000000, 0.632890890000000, 0.594513110000000 ] mass: 18.998403 reduced_to: 129 - symbol: F # 137 coordinates: [ 0.382890890000000, 0.367109110000000, 0.094513110000000 ] mass: 18.998403 reduced_to: 137 - symbol: F # 138 coordinates: [ 0.882890890000000, 0.367109110000000, 0.094513110000000 ] mass: 18.998403 reduced_to: 137 - symbol: F # 139 coordinates: [ 0.382890890000000, 0.867109110000000, 0.094513110000000 ] mass: 18.998403 reduced_to: 137 - symbol: F # 140 coordinates: [ 0.882890890000000, 0.867109110000000, 0.094513110000000 ] mass: 18.998403 reduced_to: 137 - symbol: F # 141 coordinates: [ 0.382890890000000, 0.367109110000000, 0.594513110000000 ] mass: 18.998403 reduced_to: 137 - symbol: F # 142 coordinates: [ 0.882890890000000, 0.367109110000000, 0.594513110000000 ] mass: 18.998403 reduced_to: 137 - symbol: F # 143 coordinates: [ 0.382890890000000, 0.867109110000000, 0.594513110000000 ] mass: 18.998403 reduced_to: 137 - symbol: F # 144 coordinates: [ 0.882890890000000, 0.867109110000000, 0.594513110000000 ] mass: 18.998403 reduced_to: 137born_effective_charge:- # 1 (Ba) - [ 2.690819410000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.690819410000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.430220350000000 ]- # 2 (Ba) - [ 2.690819410000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.690819410000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.430220350000000 ]- # 3 (Pb) - 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