# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/19fe30a5-b280-4b49-80dc-f563e1c113dd/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 Li2PdF6 / P4_2/mnm (136) / materials id 13985](https://mdr.nims.go.jp/datasets/a4b63458-1720-4e02-9b1e-568e233c6602) ## 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_2/mnm" number: 136 Hall_symbol: "-P 4n 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.616183950000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.616183950000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.042425260000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.336083730000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.836083730000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.663916270000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.163916270000000 ] mass: 6.941000 - symbol: F # 5 coordinates: [ 0.806944060000000, 0.193055940000000, 0.660301510000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.693055940000000, 0.693055940000000, 0.839698490000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.206023870000000, 0.793976130000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.293976130000000, 0.293976130000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.793976130000000, 0.206023870000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.706023870000000, 0.706023870000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.693055940000000, 0.693055940000000, 0.160301510000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.806944060000000, 0.193055940000000, 0.339698490000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.306944060000000, 0.306944060000000, 0.839698490000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.193055940000000, 0.806944060000000, 0.660301510000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.306944060000000, 0.306944060000000, 0.160301510000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.193055940000000, 0.806944060000000, 0.339698490000000 ] mass: 18.998403 - symbol: Pd # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 - symbol: Pd # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reciprocal_lattice: # without 2pi - [ 0.216629148844903, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.216629148844903, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.110589799887381 ] # c*unit_cell: lattice: - [ 4.616183950000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.616183950000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.042425260000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.336083730000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.836083730000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.663916270000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.163916270000000 ] mass: 6.941000 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.806944060000000, 0.193055940000000, 0.660301510000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.693055940000000, 0.693055940000000, 0.839698490000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.206023870000000, 0.793976130000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.293976130000000, 0.293976130000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.793976130000000, 0.206023870000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.706023870000000, 0.706023870000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.693055940000000, 0.693055940000000, 0.160301510000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.806944060000000, 0.193055940000000, 0.339698490000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.306944060000000, 0.306944060000000, 0.839698490000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.193055940000000, 0.806944060000000, 0.660301510000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.306944060000000, 0.306944060000000, 0.160301510000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.193055940000000, 0.806944060000000, 0.339698490000000 ] mass: 18.998403 reduced_to: 16 - symbol: Pd # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 17 - symbol: Pd # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 18supercell: lattice: - [ 9.232367900000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.232367900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.084850520000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.168041865000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.168041865000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.168041865000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.168041865000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.668041865000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.668041865000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.668041865000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.668041865000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.418041865000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.418041865000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.418041865000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.418041865000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.918041865000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.918041865000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.918041865000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.918041865000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 17 coordinates: [ 0.250000000000000, 0.250000000000000, 0.331958135000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.750000000000000, 0.250000000000000, 0.331958135000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.250000000000000, 0.750000000000000, 0.331958135000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.750000000000000, 0.750000000000000, 0.331958135000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.250000000000000, 0.250000000000000, 0.831958135000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 22 coordinates: [ 0.750000000000000, 0.250000000000000, 0.831958135000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 23 coordinates: [ 0.250000000000000, 0.750000000000000, 0.831958135000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 24 coordinates: [ 0.750000000000000, 0.750000000000000, 0.831958135000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.081958135000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.081958135000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.081958135000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.081958135000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.581958135000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.581958135000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.581958135000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.581958135000000 ] mass: 6.941000 reduced_to: 25 - symbol: F # 33 coordinates: [ 0.403472030000000, 0.096527970000000, 0.330150755000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.903472030000000, 0.096527970000000, 0.330150755000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.403472030000000, 0.596527970000000, 0.330150755000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 36 coordinates: [ 0.903472030000000, 0.596527970000000, 0.330150755000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 37 coordinates: [ 0.403472030000000, 0.096527970000000, 0.830150755000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 38 coordinates: [ 0.903472030000000, 0.096527970000000, 0.830150755000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 39 coordinates: [ 0.403472030000000, 0.596527970000000, 0.830150755000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 40 coordinates: [ 0.903472030000000, 0.596527970000000, 0.830150755000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 41 coordinates: [ 0.346527970000000, 0.346527970000000, 0.419849245000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.846527970000000, 0.346527970000000, 0.419849245000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 43 coordinates: [ 0.346527970000000, 0.846527970000000, 0.419849245000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 44 coordinates: [ 0.846527970000000, 0.846527970000000, 0.419849245000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 45 coordinates: [ 0.346527970000000, 0.346527970000000, 0.919849245000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 46 coordinates: [ 0.846527970000000, 0.346527970000000, 0.919849245000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 47 coordinates: [ 0.346527970000000, 0.846527970000000, 0.919849245000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 48 coordinates: [ 0.846527970000000, 0.846527970000000, 0.919849245000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 49 coordinates: [ 0.103011935000000, 0.396988065000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.603011935000000, 0.396988065000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 51 coordinates: [ 0.103011935000000, 0.896988065000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 52 coordinates: [ 0.603011935000000, 0.896988065000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 53 coordinates: [ 0.103011935000000, 0.396988065000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 54 coordinates: [ 0.603011935000000, 0.396988065000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 55 coordinates: [ 0.103011935000000, 0.896988065000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 56 coordinates: [ 0.603011935000000, 0.896988065000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 57 coordinates: [ 0.146988065000000, 0.146988065000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 58 coordinates: [ 0.646988065000000, 0.146988065000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 59 coordinates: [ 0.146988065000000, 0.646988065000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 60 coordinates: [ 0.646988065000000, 0.646988065000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 61 coordinates: [ 0.146988065000000, 0.146988065000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 62 coordinates: [ 0.646988065000000, 0.146988065000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 63 coordinates: [ 0.146988065000000, 0.646988065000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 64 coordinates: [ 0.646988065000000, 0.646988065000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 65 coordinates: [ 0.396988065000000, 0.103011935000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 66 coordinates: [ 0.896988065000000, 0.103011935000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 67 coordinates: [ 0.396988065000000, 0.603011935000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 68 coordinates: [ 0.896988065000000, 0.603011935000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 69 coordinates: [ 0.396988065000000, 0.103011935000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 70 coordinates: [ 0.896988065000000, 0.103011935000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 71 coordinates: [ 0.396988065000000, 0.603011935000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 72 coordinates: [ 0.896988065000000, 0.603011935000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 73 coordinates: [ 0.353011935000000, 0.353011935000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 74 coordinates: [ 0.853011935000000, 0.353011935000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 75 coordinates: [ 0.353011935000000, 0.853011935000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 76 coordinates: [ 0.853011935000000, 0.853011935000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 77 coordinates: [ 0.353011935000000, 0.353011935000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 78 coordinates: [ 0.853011935000000, 0.353011935000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 79 coordinates: [ 0.353011935000000, 0.853011935000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 80 coordinates: [ 0.853011935000000, 0.853011935000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 81 coordinates: [ 0.346527970000000, 0.346527970000000, 0.080150755000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 82 coordinates: [ 0.846527970000000, 0.346527970000000, 0.080150755000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 83 coordinates: [ 0.346527970000000, 0.846527970000000, 0.080150755000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 84 coordinates: [ 0.846527970000000, 0.846527970000000, 0.080150755000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 85 coordinates: [ 0.346527970000000, 0.346527970000000, 0.580150755000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 86 coordinates: [ 0.846527970000000, 0.346527970000000, 0.580150755000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 87 coordinates: [ 0.346527970000000, 0.846527970000000, 0.580150755000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 88 coordinates: [ 0.846527970000000, 0.846527970000000, 0.580150755000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 89 coordinates: [ 0.403472030000000, 0.096527970000000, 0.169849245000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 90 coordinates: [ 0.903472030000000, 0.096527970000000, 0.169849245000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 91 coordinates: [ 0.403472030000000, 0.596527970000000, 0.169849245000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 92 coordinates: [ 0.903472030000000, 0.596527970000000, 0.169849245000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 93 coordinates: [ 0.403472030000000, 0.096527970000000, 0.669849245000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 94 coordinates: [ 0.903472030000000, 0.096527970000000, 0.669849245000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 95 coordinates: [ 0.403472030000000, 0.596527970000000, 0.669849245000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 96 coordinates: [ 0.903472030000000, 0.596527970000000, 0.669849245000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 97 coordinates: [ 0.153472030000000, 0.153472030000000, 0.419849245000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 98 coordinates: [ 0.653472030000000, 0.153472030000000, 0.419849245000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 99 coordinates: [ 0.153472030000000, 0.653472030000000, 0.419849245000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 100 coordinates: [ 0.653472030000000, 0.653472030000000, 0.419849245000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 101 coordinates: [ 0.153472030000000, 0.153472030000000, 0.919849245000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 102 coordinates: [ 0.653472030000000, 0.153472030000000, 0.919849245000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 103 coordinates: [ 0.153472030000000, 0.653472030000000, 0.919849245000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 104 coordinates: [ 0.653472030000000, 0.653472030000000, 0.919849245000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 105 coordinates: [ 0.096527970000000, 0.403472030000000, 0.330150755000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 106 coordinates: [ 0.596527970000000, 0.403472030000000, 0.330150755000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 107 coordinates: [ 0.096527970000000, 0.903472030000000, 0.330150755000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 108 coordinates: [ 0.596527970000000, 0.903472030000000, 0.330150755000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 109 coordinates: [ 0.096527970000000, 0.403472030000000, 0.830150755000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 110 coordinates: [ 0.596527970000000, 0.403472030000000, 0.830150755000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 111 coordinates: [ 0.096527970000000, 0.903472030000000, 0.830150755000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 112 coordinates: [ 0.596527970000000, 0.903472030000000, 0.830150755000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 113 coordinates: [ 0.153472030000000, 0.153472030000000, 0.080150755000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 114 coordinates: [ 0.653472030000000, 0.153472030000000, 0.080150755000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 115 coordinates: [ 0.153472030000000, 0.653472030000000, 0.080150755000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 116 coordinates: [ 0.653472030000000, 0.653472030000000, 0.080150755000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 117 coordinates: [ 0.153472030000000, 0.153472030000000, 0.580150755000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 118 coordinates: [ 0.653472030000000, 0.153472030000000, 0.580150755000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 119 coordinates: [ 0.153472030000000, 0.653472030000000, 0.580150755000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 120 coordinates: [ 0.653472030000000, 0.653472030000000, 0.580150755000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 121 coordinates: [ 0.096527970000000, 0.403472030000000, 0.169849245000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 122 coordinates: [ 0.596527970000000, 0.403472030000000, 0.169849245000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 123 coordinates: [ 0.096527970000000, 0.903472030000000, 0.169849245000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 124 coordinates: [ 0.596527970000000, 0.903472030000000, 0.169849245000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 125 coordinates: [ 0.096527970000000, 0.403472030000000, 0.669849245000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 126 coordinates: [ 0.596527970000000, 0.403472030000000, 0.669849245000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 127 coordinates: [ 0.096527970000000, 0.903472030000000, 0.669849245000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 128 coordinates: [ 0.596527970000000, 0.903472030000000, 0.669849245000000 ] mass: 18.998403 reduced_to: 121 - symbol: Pd # 129 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 129 - symbol: Pd # 130 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 129 - symbol: Pd # 131 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 129 - symbol: Pd # 132 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 129 - symbol: Pd # 133 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 129 - symbol: Pd # 134 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 129 - symbol: Pd # 135 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 129 - symbol: Pd # 136 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 129 - symbol: Pd # 137 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 137 - symbol: Pd # 138 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 137 - symbol: Pd # 139 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 137 - symbol: Pd # 140 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 137 - symbol: Pd # 141 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 137 - symbol: Pd # 142 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 137 - symbol: Pd # 143 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 137 - symbol: Pd # 144 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 137born_effective_charge:- # 1 (Li) - [ 1.220616190000000, -0.110428080000000, 0.000000000000000 ] - [ -0.110428080000000, 1.220616190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.249373960000000 ]- # 2 (Li) - [ 1.220616190000000, 0.110428080000000, 0.000000000000000 ] - 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