# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a2c70e06-e479-414f-8edc-dfba94a6ee7e/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 K3ClO / Pnma (62) / materials id 572291](https://mdr.nims.go.jp/datasets/23c1951e-3574-446f-abf9-4e5b57bc85c8) ## 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: - [ 7.374510760000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.244940110000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.191008430000000 ] # c points: - symbol: K # 1 coordinates: [ 0.472262520000000, 0.250000000000000, 0.081055870000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.790716830000000, 0.043029790000000, 0.791818680000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.972262520000000, 0.250000000000000, 0.418944130000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.709283170000000, 0.956970210000000, 0.291818680000000 ] mass: 39.098300 - symbol: K # 5 coordinates: [ 0.290716830000000, 0.456970210000000, 0.708181320000000 ] mass: 39.098300 - symbol: K # 6 coordinates: [ 0.290716830000000, 0.043029790000000, 0.708181320000000 ] mass: 39.098300 - symbol: K # 7 coordinates: [ 0.209283170000000, 0.956970210000000, 0.208181320000000 ] mass: 39.098300 - symbol: K # 8 coordinates: [ 0.527737480000000, 0.750000000000000, 0.918944130000000 ] mass: 39.098300 - symbol: K # 9 coordinates: [ 0.209283170000000, 0.543029790000000, 0.208181320000000 ] mass: 39.098300 - symbol: K # 10 coordinates: [ 0.027737480000000, 0.750000000000000, 0.581055870000000 ] mass: 39.098300 - symbol: K # 11 coordinates: [ 0.709283170000000, 0.543029790000000, 0.291818680000000 ] mass: 39.098300 - symbol: K # 12 coordinates: [ 0.790716830000000, 0.456970210000000, 0.791818680000000 ] mass: 39.098300 - symbol: Cl # 13 coordinates: [ 0.450499690000000, 0.750000000000000, 0.485943250000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.950499690000000, 0.750000000000000, 0.014056750000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.549500310000000, 0.250000000000000, 0.514056750000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.049500310000000, 0.250000000000000, 0.985943250000000 ] mass: 35.453000 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.135602215868216, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.097609160157404, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.139062554262643 ] # c*unit_cell: lattice: - [ 7.374510760000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.244940110000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.191008430000000 ] # c points: - symbol: K # 1 coordinates: [ 0.472262520000000, 0.250000000000000, 0.081055870000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.790716830000000, 0.043029790000000, 0.791818680000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.972262520000000, 0.250000000000000, 0.418944130000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.709283170000000, 0.956970210000000, 0.291818680000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.290716830000000, 0.456970210000000, 0.708181320000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.290716830000000, 0.043029790000000, 0.708181320000000 ] mass: 39.098300 reduced_to: 6 - symbol: K # 7 coordinates: [ 0.209283170000000, 0.956970210000000, 0.208181320000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.527737480000000, 0.750000000000000, 0.918944130000000 ] mass: 39.098300 reduced_to: 8 - symbol: K # 9 coordinates: [ 0.209283170000000, 0.543029790000000, 0.208181320000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.027737480000000, 0.750000000000000, 0.581055870000000 ] mass: 39.098300 reduced_to: 10 - symbol: K # 11 coordinates: [ 0.709283170000000, 0.543029790000000, 0.291818680000000 ] mass: 39.098300 reduced_to: 11 - symbol: K # 12 coordinates: [ 0.790716830000000, 0.456970210000000, 0.791818680000000 ] mass: 39.098300 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.450499690000000, 0.750000000000000, 0.485943250000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.950499690000000, 0.750000000000000, 0.014056750000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.549500310000000, 0.250000000000000, 0.514056750000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.049500310000000, 0.250000000000000, 0.985943250000000 ] mass: 35.453000 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 14.749021519999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.244940110000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.382016860000000 ] # c points: - symbol: K # 1 coordinates: [ 0.236131260000000, 0.250000000000000, 0.040527935000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.736131260000000, 0.250000000000000, 0.040527935000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.236131260000000, 0.250000000000000, 0.540527935000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.736131260000000, 0.250000000000000, 0.540527935000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.395358415000000, 0.043029790000000, 0.395909340000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.895358415000000, 0.043029790000000, 0.395909340000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 7 coordinates: [ 0.395358415000000, 0.043029790000000, 0.895909340000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 8 coordinates: [ 0.895358415000000, 0.043029790000000, 0.895909340000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 9 coordinates: [ 0.486131260000000, 0.250000000000000, 0.209472065000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.986131260000000, 0.250000000000000, 0.209472065000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.486131260000000, 0.250000000000000, 0.709472065000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.986131260000000, 0.250000000000000, 0.709472065000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 13 coordinates: [ 0.354641585000000, 0.956970210000000, 0.145909340000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.854641585000000, 0.956970210000000, 0.145909340000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 15 coordinates: [ 0.354641585000000, 0.956970210000000, 0.645909340000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 16 coordinates: [ 0.854641585000000, 0.956970210000000, 0.645909340000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 17 coordinates: [ 0.145358415000000, 0.456970210000000, 0.354090660000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 18 coordinates: [ 0.645358415000000, 0.456970210000000, 0.354090660000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 19 coordinates: [ 0.145358415000000, 0.456970210000000, 0.854090660000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 20 coordinates: [ 0.645358415000000, 0.456970210000000, 0.854090660000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 21 coordinates: [ 0.145358415000000, 0.043029790000000, 0.354090660000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 22 coordinates: [ 0.645358415000000, 0.043029790000000, 0.354090660000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 23 coordinates: [ 0.145358415000000, 0.043029790000000, 0.854090660000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 24 coordinates: [ 0.645358415000000, 0.043029790000000, 0.854090660000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 25 coordinates: [ 0.104641585000000, 0.956970210000000, 0.104090660000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 26 coordinates: [ 0.604641585000000, 0.956970210000000, 0.104090660000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 27 coordinates: [ 0.104641585000000, 0.956970210000000, 0.604090660000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 28 coordinates: [ 0.604641585000000, 0.956970210000000, 0.604090660000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 29 coordinates: [ 0.263868740000000, 0.750000000000000, 0.459472065000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 30 coordinates: [ 0.763868740000000, 0.750000000000000, 0.459472065000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 31 coordinates: [ 0.263868740000000, 0.750000000000000, 0.959472065000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 32 coordinates: [ 0.763868740000000, 0.750000000000000, 0.959472065000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 33 coordinates: [ 0.104641585000000, 0.543029790000000, 0.104090660000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 34 coordinates: [ 0.604641585000000, 0.543029790000000, 0.104090660000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 35 coordinates: [ 0.104641585000000, 0.543029790000000, 0.604090660000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 36 coordinates: [ 0.604641585000000, 0.543029790000000, 0.604090660000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 37 coordinates: [ 0.013868740000000, 0.750000000000000, 0.290527935000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 38 coordinates: [ 0.513868740000000, 0.750000000000000, 0.290527935000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 39 coordinates: [ 0.013868740000000, 0.750000000000000, 0.790527935000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 40 coordinates: [ 0.513868740000000, 0.750000000000000, 0.790527935000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 41 coordinates: [ 0.354641585000000, 0.543029790000000, 0.145909340000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 42 coordinates: [ 0.854641585000000, 0.543029790000000, 0.145909340000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 43 coordinates: [ 0.354641585000000, 0.543029790000000, 0.645909340000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 44 coordinates: [ 0.854641585000000, 0.543029790000000, 0.645909340000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 45 coordinates: [ 0.395358415000000, 0.456970210000000, 0.395909340000000 ] mass: 39.098300 reduced_to: 45 - symbol: K # 46 coordinates: [ 0.895358415000000, 0.456970210000000, 0.395909340000000 ] mass: 39.098300 reduced_to: 45 - symbol: K # 47 coordinates: [ 0.395358415000000, 0.456970210000000, 0.895909340000000 ] mass: 39.098300 reduced_to: 45 - symbol: K # 48 coordinates: [ 0.895358415000000, 0.456970210000000, 0.895909340000000 ] mass: 39.098300 reduced_to: 45 - symbol: Cl # 49 coordinates: [ 0.225249845000000, 0.750000000000000, 0.242971625000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.725249845000000, 0.750000000000000, 0.242971625000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.225249845000000, 0.750000000000000, 0.742971625000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.725249845000000, 0.750000000000000, 0.742971625000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.475249845000000, 0.750000000000000, 0.007028375000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.975249845000000, 0.750000000000000, 0.007028375000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 55 coordinates: [ 0.475249845000000, 0.750000000000000, 0.507028375000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 56 coordinates: [ 0.975249845000000, 0.750000000000000, 0.507028375000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 57 coordinates: [ 0.274750155000000, 0.250000000000000, 0.257028375000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.774750155000000, 0.250000000000000, 0.257028375000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 59 coordinates: [ 0.274750155000000, 0.250000000000000, 0.757028375000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 60 coordinates: [ 0.774750155000000, 0.250000000000000, 0.757028375000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 61 coordinates: [ 0.024750155000000, 0.250000000000000, 0.492971625000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.524750155000000, 0.250000000000000, 0.492971625000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 63 coordinates: [ 0.024750155000000, 0.250000000000000, 0.992971625000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 64 coordinates: [ 0.524750155000000, 0.250000000000000, 0.992971625000000 ] mass: 35.453000 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (K) - [ 1.025437330000000, 0.000000000000000, 0.043458740000000 ] - [ 0.000000000000000, 1.216730740000000, 0.000000000000000 ] - [ 0.031486560000000, 0.000000000000000, 1.028271170000000 ]- # 2 (K) - [ 1.145306270000000, -0.023056510000000, -0.093721450000000 ] - [ -0.003055220000000, 1.043060430000000, -0.072334510000000 ] - [ -0.092729350000000, -0.068389990000000, 1.116263160000000 ]- # 3 (K) - [ 1.025437330000000, 0.000000000000000, -0.043458740000000 ] - [ 0.000000000000000, 1.216730740000000, 0.000000000000000 ] - [ -0.031486560000000, 0.000000000000000, 1.028271170000000 ]- # 4 (K) - [ 1.145306270000000, -0.023056510000000, 0.093721450000000 ] - [ -0.003055220000000, 1.043060430000000, 0.072334510000000 ] - [ 0.092729350000000, 0.068389990000000, 1.116263160000000 ]- # 5 (K) - [ 1.145306270000000, 0.023056510000000, 0.093721450000000 ] - [ 0.003055220000000, 1.043060430000000, -0.072334510000000 ] - [ 0.092729350000000, -0.068389990000000, 1.116263160000000 ]- # 6 (K) - [ 1.145306270000000, -0.023056510000000, 0.093721450000000 ] - [ -0.003055220000000, 1.043060430000000, 0.072334510000000 ] - [ 0.092729350000000, 0.068389990000000, 1.116263160000000 ]- # 7 (K) - [ 1.145306270000000, -0.023056510000000, -0.093721450000000 ] - [ -0.003055220000000, 1.043060430000000, -0.072334510000000 ] - [ -0.092729350000000, -0.068389990000000, 1.116263160000000 ]- # 8 (K) - [ 1.025437330000000, 0.000000000000000, 0.043458740000000 ] - [ 0.000000000000000, 1.216730740000000, 0.000000000000000 ] - [ 0.031486560000000, 0.000000000000000, 1.028271170000000 ]- # 9 (K) - [ 1.145306270000000, 0.023056510000000, -0.093721450000000 ] - [ 0.003055220000000, 1.043060430000000, 0.072334510000000 ] - [ -0.092729350000000, 0.068389990000000, 1.116263160000000 ]- # 10 (K) - [ 1.025437330000000, 0.000000000000000, -0.043458740000000 ] - [ 0.000000000000000, 1.216730740000000, 0.000000000000000 ] - [ -0.031486560000000, 0.000000000000000, 1.028271170000000 ]- # 11 (K) - [ 1.145306270000000, 0.023056510000000, 0.093721450000000 ] - [ 0.003055220000000, 1.043060430000000, -0.072334510000000 ] - [ 0.092729350000000, -0.068389990000000, 1.116263160000000 ]- # 12 (K) - [ 1.145306270000000, 0.023056510000000, -0.093721450000000 ] - [ 0.003055220000000, 1.043060430000000, 0.072334510000000 ] - [ -0.092729350000000, 0.068389990000000, 1.116263160000000 ]- # 13 (Cl) - [ -1.189216800000000, 0.000000000000000, 0.016244270000000 ] - [ 0.000000000000000, -1.178176950000000, 0.000000000000000 ] - [ 0.028079950000000, 0.000000000000000, -1.178345210000000 ]- # 14 (Cl) - [ -1.189216800000000, 0.000000000000000, -0.016244270000000 ] - [ 0.000000000000000, -1.178176950000000, 0.000000000000000 ] - [ -0.028079950000000, 0.000000000000000, -1.178345210000000 ]- # 15 (Cl) - [ -1.189216800000000, 0.000000000000000, 0.016244270000000 ] - [ 0.000000000000000, -1.178176950000000, 0.000000000000000 ] - [ 0.028079950000000, 0.000000000000000, -1.178345210000000 ]- # 16 (Cl) - [ -1.189216800000000, 0.000000000000000, -0.016244270000000 ] - [ 0.000000000000000, -1.178176950000000, 0.000000000000000 ] - [ -0.028079950000000, 0.000000000000000, -1.178345210000000 ]- # 17 (O) - [ -2.126833070000000, 0.066210370000000, -0.069064750000000 ] - [ 0.043485090000000, -2.124674660000000, -0.075471320000000 ] - [ 0.060249290000000, 0.111449790000000, -2.082452270000000 ]- # 18 (O) - [ -2.126833070000000, -0.066210370000000, 0.069064750000000 ] - [ -0.043485090000000, -2.124674660000000, -0.075471320000000 ] - [ -0.060249290000000, 0.111449790000000, -2.082452270000000 ]- # 19 (O) - [ -2.126833070000000, 0.066210370000000, 0.069064750000000 ] - [ 0.043485090000000, -2.124674660000000, 0.075471320000000 ] - [ -0.060249290000000, -0.111449790000000, -2.082452270000000 ]- # 20 (O) - [ -2.126833070000000, -0.066210370000000, -0.069064750000000 ] - [ -0.043485090000000, -2.124674660000000, 0.075471320000000 ] - [ 0.060249290000000, -0.111449790000000, -2.082452270000000 ]dielectric_constant: - [ 2.944433140000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.984992890000000, 0.000000000000000 ] - 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