# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fdc6a1f1-9f9a-424c-8131-e8dbf009b355/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 HoScO3 / Pnma (62) / materials id 31121](https://mdr.nims.go.jp/datasets/b730f624-7321-40b9-b095-6425de48e59a) ## 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:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.673853610000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.863764740000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.368760220000000 ] # c points: - symbol: Ho # 1 coordinates: [ 0.435578220000000, 0.250000000000000, 0.021632950000000 ] mass: 164.930320 - symbol: Ho # 2 coordinates: [ 0.064421780000000, 0.750000000000000, 0.521632950000000 ] mass: 164.930320 - symbol: Ho # 3 coordinates: [ 0.935578220000000, 0.250000000000000, 0.478367050000000 ] mass: 164.930320 - symbol: Ho # 4 coordinates: [ 0.564421780000000, 0.750000000000000, 0.978367050000000 ] mass: 164.930320 - symbol: Sc # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 - symbol: Sc # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 - symbol: Sc # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 44.955912 - symbol: Sc # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 44.955912 - symbol: O # 9 coordinates: [ 0.058839610000000, 0.250000000000000, 0.866333850000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.441160390000000, 0.750000000000000, 0.366333850000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.558839610000000, 0.250000000000000, 0.633666150000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.941160390000000, 0.750000000000000, 0.133666150000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.806489710000000, 0.929984000000000, 0.690422690000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.693510290000000, 0.070016000000000, 0.190422690000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.306489710000000, 0.570016000000000, 0.809577310000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.193510290000000, 0.429984000000000, 0.309577310000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.193510290000000, 0.070016000000000, 0.309577310000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.306489710000000, 0.929984000000000, 0.809577310000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.693510290000000, 0.429984000000000, 0.190422690000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.806489710000000, 0.570016000000000, 0.690422690000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.176247056892256, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.127165554039705, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.186262742052578 ] # c*unit_cell: lattice: - [ 5.673853610000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.863764740000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.368760220000000 ] # c points: - symbol: Ho # 1 coordinates: [ 0.435578220000000, 0.250000000000000, 0.021632950000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 2 coordinates: [ 0.064421780000000, 0.750000000000000, 0.521632950000000 ] mass: 164.930320 reduced_to: 2 - symbol: Ho # 3 coordinates: [ 0.935578220000000, 0.250000000000000, 0.478367050000000 ] mass: 164.930320 reduced_to: 3 - symbol: Ho # 4 coordinates: [ 0.564421780000000, 0.750000000000000, 0.978367050000000 ] mass: 164.930320 reduced_to: 4 - symbol: Sc # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 5 - symbol: Sc # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 6 - symbol: Sc # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 7 - symbol: Sc # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.058839610000000, 0.250000000000000, 0.866333850000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.441160390000000, 0.750000000000000, 0.366333850000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.558839610000000, 0.250000000000000, 0.633666150000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.941160390000000, 0.750000000000000, 0.133666150000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.806489710000000, 0.929984000000000, 0.690422690000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.693510290000000, 0.070016000000000, 0.190422690000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.306489710000000, 0.570016000000000, 0.809577310000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.193510290000000, 0.429984000000000, 0.309577310000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.193510290000000, 0.070016000000000, 0.309577310000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.306489710000000, 0.929984000000000, 0.809577310000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.693510290000000, 0.429984000000000, 0.190422690000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.806489710000000, 0.570016000000000, 0.690422690000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 11.347707220000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.863764740000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.737520440000001 ] # c points: - symbol: Ho # 1 coordinates: [ 0.217789110000000, 0.250000000000000, 0.010816475000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 2 coordinates: [ 0.717789110000000, 0.250000000000000, 0.010816475000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 3 coordinates: [ 0.217789110000000, 0.250000000000000, 0.510816475000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 4 coordinates: [ 0.717789110000000, 0.250000000000000, 0.510816475000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 5 coordinates: [ 0.032210890000000, 0.750000000000000, 0.260816475000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 6 coordinates: [ 0.532210890000000, 0.750000000000000, 0.260816475000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 7 coordinates: [ 0.032210890000000, 0.750000000000000, 0.760816475000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 8 coordinates: [ 0.532210890000000, 0.750000000000000, 0.760816475000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 9 coordinates: [ 0.467789110000000, 0.250000000000000, 0.239183525000000 ] mass: 164.930320 reduced_to: 9 - symbol: Ho # 10 coordinates: [ 0.967789110000000, 0.250000000000000, 0.239183525000000 ] mass: 164.930320 reduced_to: 9 - symbol: Ho # 11 coordinates: [ 0.467789110000000, 0.250000000000000, 0.739183525000000 ] mass: 164.930320 reduced_to: 9 - symbol: Ho # 12 coordinates: [ 0.967789110000000, 0.250000000000000, 0.739183525000000 ] mass: 164.930320 reduced_to: 9 - symbol: Ho # 13 coordinates: [ 0.282210890000000, 0.750000000000000, 0.489183525000000 ] mass: 164.930320 reduced_to: 13 - symbol: Ho # 14 coordinates: [ 0.782210890000000, 0.750000000000000, 0.489183525000000 ] mass: 164.930320 reduced_to: 13 - symbol: Ho # 15 coordinates: [ 0.282210890000000, 0.750000000000000, 0.989183525000000 ] mass: 164.930320 reduced_to: 13 - symbol: Ho # 16 coordinates: [ 0.782210890000000, 0.750000000000000, 0.989183525000000 ] mass: 164.930320 reduced_to: 13 - symbol: Sc # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 17 - symbol: Sc # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 17 - symbol: Sc # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 17 - symbol: Sc # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 17 - symbol: Sc # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 21 - symbol: Sc # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 21 - symbol: Sc # 23 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 21 - symbol: Sc # 24 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 21 - symbol: Sc # 25 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 25 - symbol: Sc # 26 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 25 - symbol: Sc # 27 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 25 - symbol: Sc # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 25 - symbol: Sc # 29 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 29 - symbol: Sc # 30 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 29 - symbol: Sc # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 29 - symbol: Sc # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.029419805000000, 0.250000000000000, 0.433166925000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.529419805000000, 0.250000000000000, 0.433166925000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.029419805000000, 0.250000000000000, 0.933166925000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.529419805000000, 0.250000000000000, 0.933166925000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.220580195000000, 0.750000000000000, 0.183166925000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.720580195000000, 0.750000000000000, 0.183166925000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.220580195000000, 0.750000000000000, 0.683166925000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.720580195000000, 0.750000000000000, 0.683166925000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.279419805000000, 0.250000000000000, 0.316833075000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.779419805000000, 0.250000000000000, 0.316833075000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.279419805000000, 0.250000000000000, 0.816833075000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.779419805000000, 0.250000000000000, 0.816833075000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.470580195000000, 0.750000000000000, 0.066833075000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.970580195000000, 0.750000000000000, 0.066833075000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.470580195000000, 0.750000000000000, 0.566833075000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.970580195000000, 0.750000000000000, 0.566833075000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.403244855000000, 0.929984000000000, 0.345211345000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.903244855000000, 0.929984000000000, 0.345211345000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.403244855000000, 0.929984000000000, 0.845211345000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.903244855000000, 0.929984000000000, 0.845211345000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.346755145000000, 0.070016000000000, 0.095211345000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.846755145000000, 0.070016000000000, 0.095211345000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.346755145000000, 0.070016000000000, 0.595211345000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.846755145000000, 0.070016000000000, 0.595211345000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.153244855000000, 0.570016000000000, 0.404788655000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.653244855000000, 0.570016000000000, 0.404788655000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.153244855000000, 0.570016000000000, 0.904788655000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.653244855000000, 0.570016000000000, 0.904788655000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.096755145000000, 0.429984000000000, 0.154788655000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.596755145000000, 0.429984000000000, 0.154788655000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.096755145000000, 0.429984000000000, 0.654788655000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.596755145000000, 0.429984000000000, 0.654788655000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.096755145000000, 0.070016000000000, 0.154788655000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.596755145000000, 0.070016000000000, 0.154788655000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.096755145000000, 0.070016000000000, 0.654788655000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.596755145000000, 0.070016000000000, 0.654788655000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.153244855000000, 0.929984000000000, 0.404788655000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.653244855000000, 0.929984000000000, 0.404788655000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.153244855000000, 0.929984000000000, 0.904788655000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.653244855000000, 0.929984000000000, 0.904788655000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.346755145000000, 0.429984000000000, 0.095211345000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.846755145000000, 0.429984000000000, 0.095211345000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.346755145000000, 0.429984000000000, 0.595211345000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.846755145000000, 0.429984000000000, 0.595211345000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.403244855000000, 0.570016000000000, 0.345211345000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.903244855000000, 0.570016000000000, 0.345211345000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.403244855000000, 0.570016000000000, 0.845211345000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.903244855000000, 0.570016000000000, 0.845211345000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Ho) - [ 3.992831200000000, 0.000000000000000, 0.130577560000000 ] - [ 0.000000000000000, 3.395230580000000, 0.000000000000000 ] - [ 0.228852160000000, 0.000000000000000, 3.989102520000000 ]- # 2 (Ho) - [ 3.992831200000001, 0.000000000000000, -0.130577560000000 ] - [ 0.000000000000000, 3.395230580000000, 0.000000000000000 ] - [ -0.228852160000000, 0.000000000000000, 3.989102520000001 ]- # 3 (Ho) - [ 3.992831200000001, 0.000000000000000, -0.130577560000000 ] - [ 0.000000000000000, 3.395230580000000, 0.000000000000000 ] - [ -0.228852160000000, 0.000000000000000, 3.989102520000001 ]- # 4 (Ho) - [ 3.992831200000001, 0.000000000000000, 0.130577560000000 ] - [ 0.000000000000000, 3.395230580000000, 0.000000000000000 ] - [ 0.228852160000000, 0.000000000000000, 3.989102520000001 ]- # 5 (Sc) - [ 4.140583320000000, 0.103682140000000, -0.079887380000000 ] - [ 0.155406200000000, 3.907839910000000, 0.052315310000000 ] - [ -0.199704030000000, 0.275445950000000, 4.060064700000000 ]- # 6 (Sc) - [ 4.140583320000000, 0.103682140000000, 0.079887380000000 ] - [ 0.155406200000000, 3.907839910000000, -0.052315310000000 ] - [ 0.199704030000000, -0.275445950000000, 4.060064700000000 ]- # 7 (Sc) - [ 4.140583320000000, -0.103682140000000, 0.079887380000000 ] - [ -0.155406200000000, 3.907839910000000, 0.052315310000000 ] - [ 0.199704030000000, 0.275445950000000, 4.060064700000000 ]- # 8 (Sc) - [ 4.140583320000000, -0.103682140000000, -0.079887380000000 ] - [ -0.155406200000000, 3.907839910000000, -0.052315310000000 ] - [ -0.199704030000000, -0.275445950000000, 4.060064700000000 ]- # 9 (O) - [ -2.194205100000000, 0.000000000000000, -0.480565610000000 ] - [ 0.000000000000000, -2.984354570000000, 0.000000000000000 ] - [ -0.423188110000000, 0.000000000000000, -2.666776390000000 ]- # 10 (O) - [ -2.194205100000000, 0.000000000000000, 0.480565610000000 ] - [ 0.000000000000000, -2.984354570000000, 0.000000000000000 ] - [ 0.423188110000000, 0.000000000000000, -2.666776390000000 ]- # 11 (O) - [ -2.194205100000000, 0.000000000000000, 0.480565610000000 ] - [ 0.000000000000000, -2.984354570000000, 0.000000000000000 ] - [ 0.423188110000000, 0.000000000000000, -2.666776390000000 ]- # 12 (O) - [ -2.194205100000000, 0.000000000000000, -0.480565610000000 ] - [ 0.000000000000000, -2.984354570000000, 0.000000000000000 ] - [ -0.423188110000000, 0.000000000000000, -2.666776390000000 ]- # 13 (O) - [ -2.969604710000000, 0.226819760000000, -0.431962140000000 ] - [ 0.238692620000000, -2.159357960000000, -0.042243920000000 ] - [ -0.406118810000000, 0.002741580000000, -2.691195420000000 ]- # 14 (O) - [ -2.969604710000000, 0.226819760000000, 0.431962140000000 ] - [ 0.238692620000000, -2.159357960000000, 0.042243920000000 ] - [ 0.406118810000000, -0.002741580000000, -2.691195420000000 ]- # 15 (O) - [ -2.969604710000000, -0.226819760000000, 0.431962140000000 ] - [ -0.238692620000000, -2.159357960000000, -0.042243920000000 ] - [ 0.406118810000000, 0.002741580000000, -2.691195420000000 ]- # 16 (O) - [ -2.969604710000000, -0.226819760000000, -0.431962140000000 ] - [ -0.238692620000000, -2.159357960000000, 0.042243920000000 ] - [ -0.406118810000000, -0.002741580000000, -2.691195420000000 ]- # 17 (O) - [ -2.969604710000000, 0.226819760000000, -0.431962140000000 ] - [ 0.238692620000000, -2.159357960000000, -0.042243920000000 ] - [ -0.406118810000000, 0.002741580000000, -2.691195420000000 ]- # 18 (O) - [ -2.969604710000000, 0.226819760000000, 0.431962140000000 ] - [ 0.238692620000000, -2.159357960000000, 0.042243920000000 ] - [ 0.406118810000000, -0.002741580000000, -2.691195420000000 ]- # 19 (O) - [ -2.969604710000000, -0.226819760000000, 0.431962140000000 ] - [ -0.238692620000000, -2.159357960000000, -0.042243920000000 ] - [ 0.406118810000000, 0.002741580000000, -2.691195420000000 ]- # 20 (O) - [ -2.969604710000000, -0.226819760000000, -0.431962140000000 ] - [ -0.238692620000000, -2.159357960000000, 0.042243920000000 ] - [ -0.406118810000000, -0.002741580000000, -2.691195420000000 ]dielectric_constant: - [ 4.847688650000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.580790240000000, 0.000000000000000 ] - 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