# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/68057399-8aa5-4e1d-84c9-8d7878a4a884/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 Li2ZnI4 / Pnma (62) / materials id 23497](https://mdr.nims.go.jp/datasets/a3f0982b-edb3-4c84-8e44-1df66a35f7df) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 14.580017540000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.498764290000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.900201890000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.261969480000000, 0.750000000000000, 0.998204670000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.238030520000000, 0.250000000000000, 0.498204670000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.738030520000000, 0.250000000000000, 0.001795330000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.761969480000000, 0.750000000000000, 0.501795330000000 ] mass: 6.941000 - symbol: Zn # 9 coordinates: [ 0.085787370000000, 0.750000000000000, 0.598392800000000 ] mass: 65.380000 - symbol: Zn # 10 coordinates: [ 0.414212630000000, 0.250000000000000, 0.098392800000000 ] mass: 65.380000 - symbol: Zn # 11 coordinates: [ 0.914212630000000, 0.250000000000000, 0.401607200000000 ] mass: 65.380000 - symbol: Zn # 12 coordinates: [ 0.585787370000000, 0.750000000000000, 0.901607200000000 ] mass: 65.380000 - symbol: I # 13 coordinates: [ 0.088880860000000, 0.750000000000000, 0.225212480000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.411119140000000, 0.250000000000000, 0.725212480000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.911119140000000, 0.250000000000000, 0.774787520000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.588880860000000, 0.750000000000000, 0.274787520000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.422088120000000, 0.750000000000000, 0.747291610000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.077911880000000, 0.250000000000000, 0.247291610000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.577911880000000, 0.250000000000000, 0.252708390000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.922088120000000, 0.750000000000000, 0.752708390000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.167303440000000, 0.993288600000000, 0.754336900000000 ] mass: 126.904470 - symbol: I # 22 coordinates: [ 0.332696560000000, 0.006711400000000, 0.254336900000000 ] mass: 126.904470 - symbol: I # 23 coordinates: [ 0.832696560000000, 0.493288600000000, 0.245663100000000 ] mass: 126.904470 - symbol: I # 24 coordinates: [ 0.667303440000000, 0.506711400000000, 0.745663100000000 ] mass: 126.904470 - symbol: I # 25 coordinates: [ 0.832696560000000, 0.006711400000000, 0.245663100000000 ] mass: 126.904470 - symbol: I # 26 coordinates: [ 0.667303440000000, 0.993288600000000, 0.745663100000000 ] mass: 126.904470 - symbol: I # 27 coordinates: [ 0.167303440000000, 0.506711400000000, 0.754336900000000 ] mass: 126.904470 - symbol: I # 28 coordinates: [ 0.332696560000000, 0.493288600000000, 0.254336900000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.068587023112731, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.117664164562917, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.144923295860261 ] # c*unit_cell: lattice: - [ 14.580017540000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.498764290000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.900201890000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.261969480000000, 0.750000000000000, 0.998204670000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.238030520000000, 0.250000000000000, 0.498204670000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.738030520000000, 0.250000000000000, 0.001795330000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.761969480000000, 0.750000000000000, 0.501795330000000 ] mass: 6.941000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.085787370000000, 0.750000000000000, 0.598392800000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.414212630000000, 0.250000000000000, 0.098392800000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.914212630000000, 0.250000000000000, 0.401607200000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.585787370000000, 0.750000000000000, 0.901607200000000 ] mass: 65.380000 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.088880860000000, 0.750000000000000, 0.225212480000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.411119140000000, 0.250000000000000, 0.725212480000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.911119140000000, 0.250000000000000, 0.774787520000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.588880860000000, 0.750000000000000, 0.274787520000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.422088120000000, 0.750000000000000, 0.747291610000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.077911880000000, 0.250000000000000, 0.247291610000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.577911880000000, 0.250000000000000, 0.252708390000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.922088120000000, 0.750000000000000, 0.752708390000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.167303440000000, 0.993288600000000, 0.754336900000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.332696560000000, 0.006711400000000, 0.254336900000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.832696560000000, 0.493288600000000, 0.245663100000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.667303440000000, 0.506711400000000, 0.745663100000000 ] mass: 126.904470 reduced_to: 24 - symbol: I # 25 coordinates: [ 0.832696560000000, 0.006711400000000, 0.245663100000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.667303440000000, 0.993288600000000, 0.745663100000000 ] mass: 126.904470 reduced_to: 26 - symbol: I # 27 coordinates: [ 0.167303440000000, 0.506711400000000, 0.754336900000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 28 coordinates: [ 0.332696560000000, 0.493288600000000, 0.254336900000000 ] mass: 126.904470 reduced_to: 28supercell: lattice: - [ 14.580017540000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.997528580000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.800403780000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.261969480000000, 0.375000000000000, 0.499102335000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.261969480000000, 0.875000000000000, 0.499102335000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.261969480000000, 0.375000000000000, 0.999102335000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.261969480000000, 0.875000000000000, 0.999102335000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.238030520000000, 0.125000000000000, 0.249102335000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.238030520000000, 0.625000000000000, 0.249102335000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.238030520000000, 0.125000000000000, 0.749102335000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 24 coordinates: [ 0.238030520000000, 0.625000000000000, 0.749102335000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 25 coordinates: [ 0.738030520000000, 0.125000000000000, 0.000897665000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.738030520000000, 0.625000000000000, 0.000897665000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.738030520000000, 0.125000000000000, 0.500897665000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.738030520000000, 0.625000000000000, 0.500897665000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.761969480000000, 0.375000000000000, 0.250897665000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 30 coordinates: [ 0.761969480000000, 0.875000000000000, 0.250897665000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 31 coordinates: [ 0.761969480000000, 0.375000000000000, 0.750897665000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 32 coordinates: [ 0.761969480000000, 0.875000000000000, 0.750897665000000 ] mass: 6.941000 reduced_to: 29 - symbol: Zn # 33 coordinates: [ 0.085787370000000, 0.375000000000000, 0.299196400000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 34 coordinates: [ 0.085787370000000, 0.875000000000000, 0.299196400000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 35 coordinates: [ 0.085787370000000, 0.375000000000000, 0.799196400000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 36 coordinates: [ 0.085787370000000, 0.875000000000000, 0.799196400000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 37 coordinates: [ 0.414212630000000, 0.125000000000000, 0.049196400000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 38 coordinates: [ 0.414212630000000, 0.625000000000000, 0.049196400000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 39 coordinates: [ 0.414212630000000, 0.125000000000000, 0.549196400000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 40 coordinates: [ 0.414212630000000, 0.625000000000000, 0.549196400000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 41 coordinates: [ 0.914212630000000, 0.125000000000000, 0.200803600000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 42 coordinates: [ 0.914212630000000, 0.625000000000000, 0.200803600000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 43 coordinates: [ 0.914212630000000, 0.125000000000000, 0.700803600000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 44 coordinates: [ 0.914212630000000, 0.625000000000000, 0.700803600000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 45 coordinates: [ 0.585787370000000, 0.375000000000000, 0.450803600000000 ] mass: 65.380000 reduced_to: 45 - symbol: Zn # 46 coordinates: [ 0.585787370000000, 0.875000000000000, 0.450803600000000 ] mass: 65.380000 reduced_to: 45 - symbol: Zn # 47 coordinates: [ 0.585787370000000, 0.375000000000000, 0.950803600000000 ] mass: 65.380000 reduced_to: 45 - symbol: Zn # 48 coordinates: [ 0.585787370000000, 0.875000000000000, 0.950803600000000 ] mass: 65.380000 reduced_to: 45 - symbol: I # 49 coordinates: [ 0.088880860000000, 0.375000000000000, 0.112606240000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.088880860000000, 0.875000000000000, 0.112606240000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.088880860000000, 0.375000000000000, 0.612606240000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.088880860000000, 0.875000000000000, 0.612606240000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.411119140000000, 0.125000000000000, 0.362606240000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.411119140000000, 0.625000000000000, 0.362606240000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 55 coordinates: [ 0.411119140000000, 0.125000000000000, 0.862606240000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 56 coordinates: [ 0.411119140000000, 0.625000000000000, 0.862606240000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 57 coordinates: [ 0.911119140000000, 0.125000000000000, 0.387393760000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.911119140000000, 0.625000000000000, 0.387393760000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 59 coordinates: [ 0.911119140000000, 0.125000000000000, 0.887393760000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 60 coordinates: [ 0.911119140000000, 0.625000000000000, 0.887393760000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 61 coordinates: [ 0.588880860000000, 0.375000000000000, 0.137393760000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.588880860000000, 0.875000000000000, 0.137393760000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 63 coordinates: [ 0.588880860000000, 0.375000000000000, 0.637393760000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 64 coordinates: [ 0.588880860000000, 0.875000000000000, 0.637393760000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 65 coordinates: [ 0.422088120000000, 0.375000000000000, 0.373645805000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.422088120000000, 0.875000000000000, 0.373645805000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 67 coordinates: [ 0.422088120000000, 0.375000000000000, 0.873645805000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 68 coordinates: [ 0.422088120000000, 0.875000000000000, 0.873645805000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 69 coordinates: [ 0.077911880000000, 0.125000000000000, 0.123645805000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 70 coordinates: [ 0.077911880000000, 0.625000000000000, 0.123645805000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 71 coordinates: [ 0.077911880000000, 0.125000000000000, 0.623645805000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 72 coordinates: [ 0.077911880000000, 0.625000000000000, 0.623645805000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 73 coordinates: [ 0.577911880000000, 0.125000000000000, 0.126354195000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.577911880000000, 0.625000000000000, 0.126354195000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.577911880000000, 0.125000000000000, 0.626354195000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.577911880000000, 0.625000000000000, 0.626354195000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.922088120000000, 0.375000000000000, 0.376354195000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 78 coordinates: [ 0.922088120000000, 0.875000000000000, 0.376354195000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 79 coordinates: [ 0.922088120000000, 0.375000000000000, 0.876354195000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 80 coordinates: [ 0.922088120000000, 0.875000000000000, 0.876354195000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 81 coordinates: [ 0.167303440000000, 0.496644300000000, 0.377168450000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 82 coordinates: [ 0.167303440000000, 0.996644300000000, 0.377168450000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 83 coordinates: [ 0.167303440000000, 0.496644300000000, 0.877168450000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 84 coordinates: [ 0.167303440000000, 0.996644300000000, 0.877168450000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 85 coordinates: [ 0.332696560000000, 0.003355700000000, 0.127168450000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 86 coordinates: [ 0.332696560000000, 0.503355700000000, 0.127168450000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 87 coordinates: [ 0.332696560000000, 0.003355700000000, 0.627168450000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 88 coordinates: [ 0.332696560000000, 0.503355700000000, 0.627168450000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 89 coordinates: [ 0.832696560000000, 0.246644300000000, 0.122831550000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 90 coordinates: [ 0.832696560000000, 0.746644300000000, 0.122831550000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 91 coordinates: [ 0.832696560000000, 0.246644300000000, 0.622831550000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 92 coordinates: [ 0.832696560000000, 0.746644300000000, 0.622831550000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 93 coordinates: [ 0.667303440000000, 0.253355700000000, 0.372831550000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 94 coordinates: [ 0.667303440000000, 0.753355700000000, 0.372831550000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 95 coordinates: [ 0.667303440000000, 0.253355700000000, 0.872831550000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 96 coordinates: [ 0.667303440000000, 0.753355700000000, 0.872831550000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 97 coordinates: [ 0.832696560000000, 0.003355700000000, 0.122831550000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 98 coordinates: [ 0.832696560000000, 0.503355700000000, 0.122831550000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 99 coordinates: [ 0.832696560000000, 0.003355700000000, 0.622831550000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 100 coordinates: [ 0.832696560000000, 0.503355700000000, 0.622831550000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 101 coordinates: [ 0.667303440000000, 0.496644300000000, 0.372831550000000 ] mass: 126.904470 reduced_to: 101 - symbol: I # 102 coordinates: [ 0.667303440000000, 0.996644300000000, 0.372831550000000 ] mass: 126.904470 reduced_to: 101 - symbol: I # 103 coordinates: [ 0.667303440000000, 0.496644300000000, 0.872831550000000 ] mass: 126.904470 reduced_to: 101 - symbol: I # 104 coordinates: [ 0.667303440000000, 0.996644300000000, 0.872831550000000 ] mass: 126.904470 reduced_to: 101 - symbol: I # 105 coordinates: [ 0.167303440000000, 0.253355700000000, 0.377168450000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 106 coordinates: [ 0.167303440000000, 0.753355700000000, 0.377168450000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 107 coordinates: [ 0.167303440000000, 0.253355700000000, 0.877168450000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 108 coordinates: [ 0.167303440000000, 0.753355700000000, 0.877168450000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 109 coordinates: [ 0.332696560000000, 0.246644300000000, 0.127168450000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 110 coordinates: [ 0.332696560000000, 0.746644300000000, 0.127168450000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 111 coordinates: [ 0.332696560000000, 0.246644300000000, 0.627168450000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 112 coordinates: [ 0.332696560000000, 0.746644300000000, 0.627168450000000 ] mass: 126.904470 reduced_to: 109born_effective_charge:- # 1 (Li) - [ 1.145930100000000, -0.212409770000000, -0.070875620000000 ] - [ -0.155272800000000, 1.361172220000000, 0.109355460000000 ] - [ 0.064899200000000, -0.071127650000000, 1.348397210000000 ]- # 2 (Li) - [ 1.145930100000000, -0.212409770000000, 0.070875620000000 ] - [ -0.155272800000000, 1.361172220000000, -0.109355460000000 ] - [ -0.064899200000000, 0.071127650000000, 1.348397210000000 ]- # 3 (Li) - [ 1.145930100000000, 0.212409770000000, -0.070875620000000 ] - [ 0.155272800000000, 1.361172220000000, -0.109355460000000 ] - [ 0.064899200000000, 0.071127650000000, 1.348397210000000 ]- # 4 (Li) - [ 1.145930100000000, 0.212409770000000, 0.070875620000000 ] - [ 0.155272800000000, 1.361172220000000, 0.109355460000000 ] - [ -0.064899200000000, -0.071127650000000, 1.348397210000000 ]- # 5 (Li) - [ 1.506868520000000, 0.000000000000000, 0.034021970000000 ] - [ 0.000000000000000, 1.400166610000000, 0.000000000000000 ] - [ -0.062786280000000, 0.000000000000000, 1.294229970000000 ]- # 6 (Li) - [ 1.506868520000000, 0.000000000000000, -0.034021970000000 ] - [ 0.000000000000000, 1.400166610000000, 0.000000000000000 ] - [ 0.062786280000000, 0.000000000000000, 1.294229970000000 ]- # 7 (Li) - [ 1.506868520000000, 0.000000000000000, 0.034021970000000 ] - [ 0.000000000000000, 1.400166610000000, 0.000000000000000 ] - [ -0.062786280000000, 0.000000000000000, 1.294229970000000 ]- # 8 (Li) - [ 1.506868520000000, 0.000000000000000, -0.034021970000000 ] - [ 0.000000000000000, 1.400166610000000, 0.000000000000000 ] - [ 0.062786280000000, 0.000000000000000, 1.294229970000000 ]- # 9 (Zn) - [ 1.753681670000000, 0.000000000000000, -0.027848490000000 ] - [ 0.000000000000000, 1.899362870000000, 0.000000000000000 ] - [ 0.001433490000000, 0.000000000000000, 2.239350870000000 ]- # 10 (Zn) - [ 1.753681670000000, 0.000000000000000, 0.027848490000000 ] - [ 0.000000000000000, 1.899362870000000, 0.000000000000000 ] - [ -0.001433490000000, 0.000000000000000, 2.239350870000000 ]- # 11 (Zn) - [ 1.753681670000000, 0.000000000000000, -0.027848490000000 ] - [ 0.000000000000000, 1.899362870000000, 0.000000000000000 ] - [ 0.001433490000000, 0.000000000000000, 2.239350870000000 ]- # 12 (Zn) - [ 1.753681670000000, 0.000000000000000, 0.027848490000000 ] - [ 0.000000000000000, 1.899362870000000, 0.000000000000000 ] - [ -0.001433490000000, 0.000000000000000, 2.239350870000000 ]- # 13 (I) - [ -0.854899770000000, 0.000000000000000, -0.014268320000000 ] - [ 0.000000000000000, -0.774405900000000, 0.000000000000000 ] - [ -0.005217250000000, 0.000000000000000, -1.784465100000000 ]- # 14 (I) - [ -0.854899770000000, 0.000000000000000, 0.014268320000000 ] - [ 0.000000000000000, -0.774405900000000, 0.000000000000000 ] - [ 0.005217250000000, 0.000000000000000, -1.784465100000000 ]- # 15 (I) - [ -0.854899770000000, 0.000000000000000, -0.014268320000000 ] - [ 0.000000000000000, -0.774405900000000, 0.000000000000000 ] - [ -0.005217250000000, 0.000000000000000, -1.784465100000000 ]- # 16 (I) - 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[ -0.347900900000000, -1.561574240000000, -0.025091410000000 ] - [ 0.004006890000000, 0.052504130000000, -1.030335630000000 ]- # 22 (I) - [ -0.996400550000000, -0.268198830000000, 0.019421550000000 ] - [ -0.347900900000000, -1.561574240000000, 0.025091410000000 ] - [ -0.004006890000000, -0.052504130000000, -1.030335630000000 ]- # 23 (I) - [ -0.996400550000000, 0.268198830000000, -0.019421550000000 ] - [ 0.347900900000000, -1.561574240000000, 0.025091410000000 ] - [ 0.004006890000000, -0.052504130000000, -1.030335630000000 ]- # 24 (I) - [ -0.996400550000000, 0.268198830000000, 0.019421550000000 ] - [ 0.347900900000000, -1.561574240000000, -0.025091410000000 ] - [ -0.004006890000000, 0.052504130000000, -1.030335630000000 ]- # 25 (I) - [ -0.996400550000000, -0.268198830000000, -0.019421550000000 ] - [ -0.347900900000000, -1.561574240000000, -0.025091410000000 ] - [ 0.004006890000000, 0.052504130000000, -1.030335630000000 ]- # 26 (I) - [ -0.996400550000000, -0.268198830000000, 0.019421550000000 ] - 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