# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/634943e5-b462-4871-8c13-c1fa02de3818/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 LaMgI5 / Cmcm (63) / materials id 756578](https://mdr.nims.go.jp/datasets/2a58914c-2a20-466d-ac11-5e5af3c19906) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 4, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.141813820000000, -7.252938005000000, 0.000000000000000 ] # a - [ 2.141813820000000, 7.252938005000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.128516540000000 ] # c points: - symbol: La # 1 coordinates: [ 0.514963950000000, 0.485036050000000, 0.750000000000000 ] mass: 138.905470 - symbol: La # 2 coordinates: [ 0.485036050000000, 0.514963950000000, 0.250000000000000 ] mass: 138.905470 - symbol: Mg # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 - symbol: Mg # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: I # 5 coordinates: [ 0.896841970000000, 0.103158030000000, 0.643949080000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.896841970000000, 0.103158030000000, 0.856050920000000 ] mass: 126.904470 - symbol: I # 7 coordinates: [ 0.611405010000000, 0.388594990000000, 0.567111620000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.827801900000000, 0.172198100000000, 0.250000000000000 ] mass: 126.904470 - symbol: I # 9 coordinates: [ 0.611405010000000, 0.388594990000000, 0.932888380000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.388594990000000, 0.611405010000000, 0.067111620000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.388594990000000, 0.611405010000000, 0.432888380000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.172198100000000, 0.827801900000000, 0.750000000000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.103158030000000, 0.896841970000000, 0.143949080000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.103158030000000, 0.896841970000000, 0.356050920000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.233446994940018, -0.068937580833493, 0.000000000000000 ] # a* - [ 0.233446994940018, 0.068937580833493, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.058382172073379 ] # c*unit_cell: lattice: - [ 4.283627640000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.505876010000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.128516540000000 ] # c points: - symbol: La # 1 coordinates: [ 0.500000000000000, 0.985036050000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.000000000000000, 0.514963950000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 2 - symbol: La # 3 coordinates: [ 0.000000000000000, 0.485036050000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 4 coordinates: [ 0.500000000000000, 0.014963950000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 2 - symbol: Mg # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 6 - symbol: Mg # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 6 - symbol: I # 9 coordinates: [ 0.500000000000000, 0.603158030000000, 0.643949080000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.500000000000000, 0.603158030000000, 0.856050920000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.500000000000000, 0.888594990000000, 0.567111620000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.500000000000000, 0.672198100000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.500000000000000, 0.888594990000000, 0.932888380000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.000000000000000, 0.611405010000000, 0.067111620000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.000000000000000, 0.611405010000000, 0.432888380000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.000000000000000, 0.827801900000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.000000000000000, 0.896841970000000, 0.143949080000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.000000000000000, 0.896841970000000, 0.356050920000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.000000000000000, 0.103158030000000, 0.643949080000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 20 coordinates: [ 0.000000000000000, 0.103158030000000, 0.856050920000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 21 coordinates: [ 0.000000000000000, 0.388594990000000, 0.567111620000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 22 coordinates: [ 0.000000000000000, 0.172198100000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 23 coordinates: [ 0.000000000000000, 0.388594990000000, 0.932888380000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 24 coordinates: [ 0.500000000000000, 0.111405010000000, 0.067111620000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 25 coordinates: [ 0.500000000000000, 0.111405010000000, 0.432888380000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 26 coordinates: [ 0.500000000000000, 0.327801900000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 27 coordinates: [ 0.500000000000000, 0.396841970000000, 0.143949080000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 28 coordinates: [ 0.500000000000000, 0.396841970000000, 0.356050920000000 ] mass: 126.904470 reduced_to: 18supercell: lattice: - [ 17.134510559999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.505876010000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.128516540000000 ] # c points: - symbol: La # 1 coordinates: [ 0.125000000000000, 0.985036050000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.375000000000000, 0.985036050000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 3 coordinates: [ 0.625000000000000, 0.985036050000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 4 coordinates: [ 0.875000000000000, 0.985036050000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 5 coordinates: [ 0.000000000000000, 0.514963950000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 6 coordinates: [ 0.250000000000000, 0.514963950000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 7 coordinates: [ 0.500000000000000, 0.514963950000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 8 coordinates: [ 0.750000000000000, 0.514963950000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 9 coordinates: [ 0.000000000000000, 0.485036050000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 10 coordinates: [ 0.250000000000000, 0.485036050000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 11 coordinates: [ 0.500000000000000, 0.485036050000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 12 coordinates: [ 0.750000000000000, 0.485036050000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 13 coordinates: [ 0.125000000000000, 0.014963950000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 14 coordinates: [ 0.375000000000000, 0.014963950000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 15 coordinates: [ 0.625000000000000, 0.014963950000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 16 coordinates: [ 0.875000000000000, 0.014963950000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 5 - symbol: Mg # 17 coordinates: [ 0.125000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 18 coordinates: [ 0.375000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 19 coordinates: [ 0.625000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 20 coordinates: [ 0.875000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 21 coordinates: [ 0.125000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 22 coordinates: [ 0.375000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 23 coordinates: [ 0.625000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 24 coordinates: [ 0.875000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 26 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 27 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 28 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 30 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 31 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 32 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 21 - symbol: I # 33 coordinates: [ 0.125000000000000, 0.603158030000000, 0.643949080000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.375000000000000, 0.603158030000000, 0.643949080000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 35 coordinates: [ 0.625000000000000, 0.603158030000000, 0.643949080000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 36 coordinates: [ 0.875000000000000, 0.603158030000000, 0.643949080000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 37 coordinates: [ 0.125000000000000, 0.603158030000000, 0.856050920000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.375000000000000, 0.603158030000000, 0.856050920000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 39 coordinates: [ 0.625000000000000, 0.603158030000000, 0.856050920000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 40 coordinates: [ 0.875000000000000, 0.603158030000000, 0.856050920000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 41 coordinates: [ 0.125000000000000, 0.888594990000000, 0.567111620000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.375000000000000, 0.888594990000000, 0.567111620000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 43 coordinates: [ 0.625000000000000, 0.888594990000000, 0.567111620000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 44 coordinates: [ 0.875000000000000, 0.888594990000000, 0.567111620000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 45 coordinates: [ 0.125000000000000, 0.672198100000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.375000000000000, 0.672198100000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 47 coordinates: [ 0.625000000000000, 0.672198100000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 48 coordinates: [ 0.875000000000000, 0.672198100000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 49 coordinates: [ 0.125000000000000, 0.888594990000000, 0.932888380000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.375000000000000, 0.888594990000000, 0.932888380000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.625000000000000, 0.888594990000000, 0.932888380000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.875000000000000, 0.888594990000000, 0.932888380000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.000000000000000, 0.611405010000000, 0.067111620000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.250000000000000, 0.611405010000000, 0.067111620000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 55 coordinates: [ 0.500000000000000, 0.611405010000000, 0.067111620000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 56 coordinates: [ 0.750000000000000, 0.611405010000000, 0.067111620000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 57 coordinates: [ 0.000000000000000, 0.611405010000000, 0.432888380000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.250000000000000, 0.611405010000000, 0.432888380000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 59 coordinates: [ 0.500000000000000, 0.611405010000000, 0.432888380000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 60 coordinates: [ 0.750000000000000, 0.611405010000000, 0.432888380000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 61 coordinates: [ 0.000000000000000, 0.827801900000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.250000000000000, 0.827801900000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 63 coordinates: [ 0.500000000000000, 0.827801900000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 64 coordinates: [ 0.750000000000000, 0.827801900000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 65 coordinates: [ 0.000000000000000, 0.896841970000000, 0.143949080000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.250000000000000, 0.896841970000000, 0.143949080000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 67 coordinates: [ 0.500000000000000, 0.896841970000000, 0.143949080000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 68 coordinates: [ 0.750000000000000, 0.896841970000000, 0.143949080000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 69 coordinates: [ 0.000000000000000, 0.896841970000000, 0.356050920000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 70 coordinates: [ 0.250000000000000, 0.896841970000000, 0.356050920000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 71 coordinates: [ 0.500000000000000, 0.896841970000000, 0.356050920000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 72 coordinates: [ 0.750000000000000, 0.896841970000000, 0.356050920000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 73 coordinates: [ 0.000000000000000, 0.103158030000000, 0.643949080000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 74 coordinates: [ 0.250000000000000, 0.103158030000000, 0.643949080000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 75 coordinates: [ 0.500000000000000, 0.103158030000000, 0.643949080000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 76 coordinates: [ 0.750000000000000, 0.103158030000000, 0.643949080000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 77 coordinates: [ 0.000000000000000, 0.103158030000000, 0.856050920000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 78 coordinates: [ 0.250000000000000, 0.103158030000000, 0.856050920000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 79 coordinates: [ 0.500000000000000, 0.103158030000000, 0.856050920000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 80 coordinates: [ 0.750000000000000, 0.103158030000000, 0.856050920000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 81 coordinates: [ 0.000000000000000, 0.388594990000000, 0.567111620000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 82 coordinates: [ 0.250000000000000, 0.388594990000000, 0.567111620000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 83 coordinates: [ 0.500000000000000, 0.388594990000000, 0.567111620000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 84 coordinates: [ 0.750000000000000, 0.388594990000000, 0.567111620000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 85 coordinates: [ 0.000000000000000, 0.172198100000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 86 coordinates: [ 0.250000000000000, 0.172198100000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 87 coordinates: [ 0.500000000000000, 0.172198100000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 88 coordinates: [ 0.750000000000000, 0.172198100000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 89 coordinates: [ 0.000000000000000, 0.388594990000000, 0.932888380000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 90 coordinates: [ 0.250000000000000, 0.388594990000000, 0.932888380000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 91 coordinates: [ 0.500000000000000, 0.388594990000000, 0.932888380000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 92 coordinates: [ 0.750000000000000, 0.388594990000000, 0.932888380000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 93 coordinates: [ 0.125000000000000, 0.111405010000000, 0.067111620000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 94 coordinates: [ 0.375000000000000, 0.111405010000000, 0.067111620000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 95 coordinates: [ 0.625000000000000, 0.111405010000000, 0.067111620000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 96 coordinates: [ 0.875000000000000, 0.111405010000000, 0.067111620000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 97 coordinates: [ 0.125000000000000, 0.111405010000000, 0.432888380000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 98 coordinates: [ 0.375000000000000, 0.111405010000000, 0.432888380000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 99 coordinates: [ 0.625000000000000, 0.111405010000000, 0.432888380000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 100 coordinates: [ 0.875000000000000, 0.111405010000000, 0.432888380000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 101 coordinates: [ 0.125000000000000, 0.327801900000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 102 coordinates: [ 0.375000000000000, 0.327801900000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 103 coordinates: [ 0.625000000000000, 0.327801900000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 104 coordinates: [ 0.875000000000000, 0.327801900000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 105 coordinates: [ 0.125000000000000, 0.396841970000000, 0.143949080000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 106 coordinates: [ 0.375000000000000, 0.396841970000000, 0.143949080000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 107 coordinates: [ 0.625000000000000, 0.396841970000000, 0.143949080000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 108 coordinates: [ 0.875000000000000, 0.396841970000000, 0.143949080000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 109 coordinates: [ 0.125000000000000, 0.396841970000000, 0.356050920000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 110 coordinates: [ 0.375000000000000, 0.396841970000000, 0.356050920000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 111 coordinates: [ 0.625000000000000, 0.396841970000000, 0.356050920000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 112 coordinates: [ 0.875000000000000, 0.396841970000000, 0.356050920000000 ] mass: 126.904470 reduced_to: 69born_effective_charge:- # 1 (La) - [ 4.610481960000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.412029140000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.393090740000000 ]- # 2 (La) - [ 4.610481960000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.412029140000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.393090740000000 ]- # 3 (Mg) - [ 2.593910170000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.222233660000000, 0.000138330000000 ] - [ 0.000000000000000, -0.129132610000000, 2.989223510000000 ]- # 4 (Mg) - [ 2.593910170000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.222233660000000, -0.000138330000000 ] - [ -0.000000000000000, 0.129132610000000, 2.989223510000000 ]- # 5 (I) - [ -1.349585630000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -0.611223410000000, 0.164512830000000 ] - [ -0.000000000000000, 0.137901480000000, -1.401588300000000 ]- # 6 (I) - [ -1.349585630000000, 0.000000000000000, -0.000000000000000 ] - 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