# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7c7220a5-87cc-4116-b1fc-c72dbd995033/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 Li5InO4 / Pmmn (59) / materials id 753783](https://mdr.nims.go.jp/datasets/d34cf81d-f985-4ae2-a233-9a6849cea630) ## 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: "Pmmn" number: 59 Hall_symbol: "P 2 2ab -1ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.492054280000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.905803760000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.726561610000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.742066530000000, 0.691195110000000, 0.746228540000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.257933470000000, 0.691195110000000, 0.746228540000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.265961770000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.742066530000000, 0.308804890000000, 0.746228540000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.257933470000000, 0.308804890000000, 0.746228540000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.757933470000000, 0.191195110000000, 0.253771460000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.242066530000000, 0.191195110000000, 0.253771460000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.734038230000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.242066530000000, 0.808804890000000, 0.253771460000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.757933470000000, 0.808804890000000, 0.253771460000000 ] mass: 6.941000 - symbol: In # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.268657730000000 ] mass: 114.818000 - symbol: In # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.731342270000000 ] mass: 114.818000 - symbol: O # 13 coordinates: [ 0.500000000000000, 0.752081360000000, 0.506161630000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.761128730000000, 0.500000000000000, 0.031004860000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.238871270000000, 0.500000000000000, 0.031004860000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.500000000000000, 0.247918640000000, 0.506161630000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.000000000000000, 0.252081360000000, 0.493838370000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.738871270000000, 0.000000000000000, 0.968995140000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.261128730000000, 0.000000000000000, 0.968995140000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.000000000000000, 0.747918640000000, 0.493838370000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.154034448399590, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.144805736559187, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.211570287772045 ] # c*unit_cell: lattice: - [ 6.492054280000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.905803760000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.726561610000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.742066530000000, 0.691195110000000, 0.746228540000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.257933470000000, 0.691195110000000, 0.746228540000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.265961770000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.742066530000000, 0.308804890000000, 0.746228540000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.257933470000000, 0.308804890000000, 0.746228540000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.757933470000000, 0.191195110000000, 0.253771460000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.242066530000000, 0.191195110000000, 0.253771460000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.734038230000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.242066530000000, 0.808804890000000, 0.253771460000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.757933470000000, 0.808804890000000, 0.253771460000000 ] mass: 6.941000 reduced_to: 10 - symbol: In # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.268657730000000 ] mass: 114.818000 reduced_to: 11 - symbol: In # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.731342270000000 ] mass: 114.818000 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.500000000000000, 0.752081360000000, 0.506161630000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.761128730000000, 0.500000000000000, 0.031004860000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.238871270000000, 0.500000000000000, 0.031004860000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.500000000000000, 0.247918640000000, 0.506161630000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.000000000000000, 0.252081360000000, 0.493838370000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.738871270000000, 0.000000000000000, 0.968995140000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.261128730000000, 0.000000000000000, 0.968995140000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.000000000000000, 0.747918640000000, 0.493838370000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 12.984108559999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.905803760000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.453123220000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.371033265000000, 0.691195110000000, 0.373114270000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.871033265000000, 0.691195110000000, 0.373114270000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.371033265000000, 0.691195110000000, 0.873114270000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.871033265000000, 0.691195110000000, 0.873114270000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.128966735000000, 0.691195110000000, 0.373114270000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.628966735000000, 0.691195110000000, 0.373114270000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.128966735000000, 0.691195110000000, 0.873114270000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.628966735000000, 0.691195110000000, 0.873114270000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.132980885000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.132980885000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.632980885000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.632980885000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.371033265000000, 0.308804890000000, 0.373114270000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.871033265000000, 0.308804890000000, 0.373114270000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.371033265000000, 0.308804890000000, 0.873114270000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.871033265000000, 0.308804890000000, 0.873114270000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.128966735000000, 0.308804890000000, 0.373114270000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.628966735000000, 0.308804890000000, 0.373114270000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.128966735000000, 0.308804890000000, 0.873114270000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.628966735000000, 0.308804890000000, 0.873114270000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.378966735000000, 0.191195110000000, 0.126885730000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.878966735000000, 0.191195110000000, 0.126885730000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.378966735000000, 0.191195110000000, 0.626885730000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 24 coordinates: [ 0.878966735000000, 0.191195110000000, 0.626885730000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 25 coordinates: [ 0.121033265000000, 0.191195110000000, 0.126885730000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.621033265000000, 0.191195110000000, 0.126885730000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.121033265000000, 0.191195110000000, 0.626885730000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.621033265000000, 0.191195110000000, 0.626885730000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.250000000000000, 0.000000000000000, 0.367019115000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 30 coordinates: [ 0.750000000000000, 0.000000000000000, 0.367019115000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 31 coordinates: [ 0.250000000000000, 0.000000000000000, 0.867019115000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 32 coordinates: [ 0.750000000000000, 0.000000000000000, 0.867019115000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 33 coordinates: [ 0.121033265000000, 0.808804890000000, 0.126885730000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 34 coordinates: [ 0.621033265000000, 0.808804890000000, 0.126885730000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 35 coordinates: [ 0.121033265000000, 0.808804890000000, 0.626885730000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 36 coordinates: [ 0.621033265000000, 0.808804890000000, 0.626885730000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 37 coordinates: [ 0.378966735000000, 0.808804890000000, 0.126885730000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.878966735000000, 0.808804890000000, 0.126885730000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 39 coordinates: [ 0.378966735000000, 0.808804890000000, 0.626885730000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 40 coordinates: [ 0.878966735000000, 0.808804890000000, 0.626885730000000 ] mass: 6.941000 reduced_to: 37 - symbol: In # 41 coordinates: [ 0.250000000000000, 0.500000000000000, 0.134328865000000 ] mass: 114.818000 reduced_to: 41 - symbol: In # 42 coordinates: [ 0.750000000000000, 0.500000000000000, 0.134328865000000 ] mass: 114.818000 reduced_to: 41 - symbol: In # 43 coordinates: [ 0.250000000000000, 0.500000000000000, 0.634328865000000 ] mass: 114.818000 reduced_to: 41 - symbol: In # 44 coordinates: [ 0.750000000000000, 0.500000000000000, 0.634328865000000 ] mass: 114.818000 reduced_to: 41 - symbol: In # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.365671135000000 ] mass: 114.818000 reduced_to: 45 - symbol: In # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.365671135000000 ] mass: 114.818000 reduced_to: 45 - symbol: In # 47 coordinates: [ 0.000000000000000, 0.000000000000000, 0.865671135000000 ] mass: 114.818000 reduced_to: 45 - symbol: In # 48 coordinates: [ 0.500000000000000, 0.000000000000000, 0.865671135000000 ] mass: 114.818000 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.250000000000000, 0.752081360000000, 0.253080815000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.750000000000000, 0.752081360000000, 0.253080815000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.250000000000000, 0.752081360000000, 0.753080815000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.750000000000000, 0.752081360000000, 0.753080815000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.380564365000000, 0.500000000000000, 0.015502430000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.880564365000000, 0.500000000000000, 0.015502430000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.380564365000000, 0.500000000000000, 0.515502430000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.880564365000000, 0.500000000000000, 0.515502430000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.119435635000000, 0.500000000000000, 0.015502430000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.619435635000000, 0.500000000000000, 0.015502430000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.119435635000000, 0.500000000000000, 0.515502430000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.619435635000000, 0.500000000000000, 0.515502430000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.250000000000000, 0.247918640000000, 0.253080815000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.750000000000000, 0.247918640000000, 0.253080815000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.250000000000000, 0.247918640000000, 0.753080815000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.750000000000000, 0.247918640000000, 0.753080815000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.000000000000000, 0.252081360000000, 0.246919185000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.500000000000000, 0.252081360000000, 0.246919185000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.000000000000000, 0.252081360000000, 0.746919185000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.500000000000000, 0.252081360000000, 0.746919185000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.369435635000000, 0.000000000000000, 0.484497570000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.869435635000000, 0.000000000000000, 0.484497570000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.369435635000000, 0.000000000000000, 0.984497570000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.869435635000000, 0.000000000000000, 0.984497570000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.130564365000000, 0.000000000000000, 0.484497570000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.630564365000000, 0.000000000000000, 0.484497570000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.130564365000000, 0.000000000000000, 0.984497570000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.630564365000000, 0.000000000000000, 0.984497570000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.000000000000000, 0.747918640000000, 0.246919185000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.500000000000000, 0.747918640000000, 0.246919185000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.000000000000000, 0.747918640000000, 0.746919185000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.500000000000000, 0.747918640000000, 0.746919185000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Li) - [ 0.933887350000000, 0.158488590000000, -0.019468140000000 ] - [ 0.157059390000000, 0.980651800000000, -0.014291460000000 ] - [ 0.120033340000000, -0.148116960000000, 0.989925730000000 ]- # 2 (Li) - [ 0.933887350000000, -0.158488590000000, 0.019468140000000 ] - [ -0.157059390000000, 0.980651800000000, -0.014291460000000 ] - [ -0.120033340000000, -0.148116960000000, 0.989925730000000 ]- # 3 (Li) - [ 1.074620360000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.189598040000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.868291830000000 ]- # 4 (Li) - [ 0.933887350000000, -0.158488590000000, -0.019468140000000 ] - [ -0.157059390000000, 0.980651800000000, 0.014291460000000 ] - [ 0.120033340000000, 0.148116960000000, 0.989925730000000 ]- # 5 (Li) - [ 0.933887350000000, 0.158488590000000, 0.019468140000000 ] - [ 0.157059390000000, 0.980651800000000, 0.014291460000000 ] - [ -0.120033340000000, 0.148116960000000, 0.989925730000000 ]- # 6 (Li) - [ 0.933887350000000, -0.158488590000000, -0.019468140000000 ] - [ -0.157059390000000, 0.980651800000000, 0.014291460000000 ] - [ 0.120033340000000, 0.148116960000000, 0.989925730000000 ]- # 7 (Li) - [ 0.933887350000000, 0.158488590000000, 0.019468140000000 ] - [ 0.157059390000000, 0.980651800000000, 0.014291460000000 ] - [ -0.120033340000000, 0.148116960000000, 0.989925730000000 ]- # 8 (Li) - [ 1.074620360000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.189598040000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.868291830000000 ]- # 9 (Li) - [ 0.933887350000000, -0.158488590000000, 0.019468140000000 ] - [ -0.157059390000000, 0.980651800000000, -0.014291460000000 ] - [ -0.120033340000000, -0.148116960000000, 0.989925730000000 ]- # 10 (Li) - [ 0.933887350000000, 0.158488590000000, -0.019468140000000 ] - [ 0.157059390000000, 0.980651800000000, -0.014291460000000 ] - [ 0.120033340000000, -0.148116960000000, 0.989925730000000 ]- # 11 (In) - [ 2.399934500000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.459601160000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.391055190000000 ]- # 12 (In) - [ 2.399934500000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.459601160000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.391055190000000 ]- # 13 (O) - [ -1.742732530000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.033625910000000, -0.396826540000000 ] - [ 0.000000000000000, -0.244522910000000, -1.748353110000000 ]- # 14 (O) - [ -1.862319610000000, 0.000000000000000, 0.219065200000000 ] - [ 0.000000000000000, -1.752277290000000, 0.000000000000000 ] - [ 0.082046900000000, 0.000000000000000, -1.861171870000000 ]- # 15 (O) - [ -1.862319610000000, 0.000000000000000, -0.219065200000000 ] - [ 0.000000000000000, -1.752277290000000, 0.000000000000000 ] - [ -0.082046900000000, 0.000000000000000, -1.861171870000000 ]- # 16 (O) - [ -1.742732530000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.033625910000000, 0.396826540000000 ] - [ 0.000000000000000, 0.244522910000000, -1.748353110000000 ]- # 17 (O) - [ -1.742732530000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.033625910000000, 0.396826540000000 ] - [ 0.000000000000000, 0.244522910000000, -1.748353110000000 ]- # 18 (O) - [ -1.862319610000000, 0.000000000000000, 0.219065200000000 ] - [ 0.000000000000000, -1.752277290000000, 0.000000000000000 ] - [ 0.082046900000000, 0.000000000000000, -1.861171870000000 ]- # 19 (O) - [ -1.862319610000000, 0.000000000000000, -0.219065200000000 ] - [ 0.000000000000000, -1.752277290000000, 0.000000000000000 ] - [ -0.082046900000000, 0.000000000000000, -1.861171870000000 ]- # 20 (O) - [ -1.742732530000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.033625910000000, -0.396826540000000 ] - [ 0.000000000000000, -0.244522910000000, -1.748353110000000 ]dielectric_constant: - [ 3.330109930000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.478316550000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.254658620000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - 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