# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/740dff08-fe80-4737-9277-a19c3fdc57b6/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 GaBiO3 / Pcca (54) / materials id 558285](https://mdr.nims.go.jp/datasets/30705435-d03d-4d6b-bee2-5617607be08e) ## 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: "Pcca" number: 54 Hall_symbol: "-P 2a 2ac"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.419651390000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.155501220000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.868975450000001 ] # c points: - symbol: Ga # 1 coordinates: [ 0.250000000000000, 0.500000000000000, 0.141541940000000 ] mass: 69.723000 - symbol: Ga # 2 coordinates: [ 0.250000000000000, 0.500000000000000, 0.641541940000000 ] mass: 69.723000 - symbol: Ga # 3 coordinates: [ 0.750000000000000, 0.500000000000000, 0.358458060000000 ] mass: 69.723000 - symbol: Ga # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.858458060000000 ] mass: 69.723000 - symbol: Bi # 5 coordinates: [ 0.750000000000000, 0.000000000000000, 0.614207150000000 ] mass: 208.980400 - symbol: Bi # 6 coordinates: [ 0.250000000000000, 0.000000000000000, 0.385792850000000 ] mass: 208.980400 - symbol: Bi # 7 coordinates: [ 0.750000000000000, 0.000000000000000, 0.114207150000000 ] mass: 208.980400 - symbol: Bi # 8 coordinates: [ 0.250000000000000, 0.000000000000000, 0.885792850000000 ] mass: 208.980400 - symbol: O # 9 coordinates: [ 0.593647020000000, 0.231435980000000, 0.447040260000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.406352980000000, 0.768564020000000, 0.552959740000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.093647020000000, 0.768564020000000, 0.052959740000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.906352980000000, 0.231435980000000, 0.947040260000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.406352980000000, 0.231435980000000, 0.052959740000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.646025460000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.000000000000000, 0.646025460000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.093647020000000, 0.231435980000000, 0.552959740000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.906352980000000, 0.768564020000000, 0.447040260000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.000000000000000, 0.353974540000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.593647020000000, 0.768564020000000, 0.947040260000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.500000000000000, 0.353974540000000, 0.750000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.184513712790667, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.193967561508986, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.101327640854553 ] # c*unit_cell: lattice: - [ 5.419651390000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.155501220000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.868975450000001 ] # c points: - symbol: Ga # 1 coordinates: [ 0.250000000000000, 0.500000000000000, 0.141541940000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.250000000000000, 0.500000000000000, 0.641541940000000 ] mass: 69.723000 reduced_to: 2 - symbol: Ga # 3 coordinates: [ 0.750000000000000, 0.500000000000000, 0.358458060000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.858458060000000 ] mass: 69.723000 reduced_to: 4 - symbol: Bi # 5 coordinates: [ 0.750000000000000, 0.000000000000000, 0.614207150000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 6 coordinates: [ 0.250000000000000, 0.000000000000000, 0.385792850000000 ] mass: 208.980400 reduced_to: 6 - symbol: Bi # 7 coordinates: [ 0.750000000000000, 0.000000000000000, 0.114207150000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 8 coordinates: [ 0.250000000000000, 0.000000000000000, 0.885792850000000 ] mass: 208.980400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.593647020000000, 0.231435980000000, 0.447040260000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.406352980000000, 0.768564020000000, 0.552959740000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.093647020000000, 0.768564020000000, 0.052959740000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.906352980000000, 0.231435980000000, 0.947040260000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.406352980000000, 0.231435980000000, 0.052959740000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.646025460000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.000000000000000, 0.646025460000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.093647020000000, 0.231435980000000, 0.552959740000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.906352980000000, 0.768564020000000, 0.447040260000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.000000000000000, 0.353974540000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.593647020000000, 0.768564020000000, 0.947040260000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.500000000000000, 0.353974540000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 10.839302780000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.311002439999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.868975450000001 ] # c points: - symbol: Ga # 1 coordinates: [ 0.125000000000000, 0.250000000000000, 0.141541940000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.625000000000000, 0.250000000000000, 0.141541940000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 3 coordinates: [ 0.125000000000000, 0.750000000000000, 0.141541940000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 4 coordinates: [ 0.625000000000000, 0.750000000000000, 0.141541940000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 5 coordinates: [ 0.125000000000000, 0.250000000000000, 0.641541940000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 6 coordinates: [ 0.625000000000000, 0.250000000000000, 0.641541940000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 7 coordinates: [ 0.125000000000000, 0.750000000000000, 0.641541940000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 8 coordinates: [ 0.625000000000000, 0.750000000000000, 0.641541940000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 9 coordinates: [ 0.375000000000000, 0.250000000000000, 0.358458060000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 10 coordinates: [ 0.875000000000000, 0.250000000000000, 0.358458060000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 11 coordinates: [ 0.375000000000000, 0.750000000000000, 0.358458060000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 12 coordinates: [ 0.875000000000000, 0.750000000000000, 0.358458060000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 13 coordinates: [ 0.375000000000000, 0.250000000000000, 0.858458060000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 14 coordinates: [ 0.875000000000000, 0.250000000000000, 0.858458060000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 15 coordinates: [ 0.375000000000000, 0.750000000000000, 0.858458060000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 16 coordinates: [ 0.875000000000000, 0.750000000000000, 0.858458060000000 ] mass: 69.723000 reduced_to: 13 - symbol: Bi # 17 coordinates: [ 0.375000000000000, 0.000000000000000, 0.614207150000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 18 coordinates: [ 0.875000000000000, 0.000000000000000, 0.614207150000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 19 coordinates: [ 0.375000000000000, 0.500000000000000, 0.614207150000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 20 coordinates: [ 0.875000000000000, 0.500000000000000, 0.614207150000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 21 coordinates: [ 0.125000000000000, 0.000000000000000, 0.385792850000000 ] mass: 208.980400 reduced_to: 21 - symbol: Bi # 22 coordinates: [ 0.625000000000000, 0.000000000000000, 0.385792850000000 ] mass: 208.980400 reduced_to: 21 - symbol: Bi # 23 coordinates: [ 0.125000000000000, 0.500000000000000, 0.385792850000000 ] mass: 208.980400 reduced_to: 21 - symbol: Bi # 24 coordinates: [ 0.625000000000000, 0.500000000000000, 0.385792850000000 ] mass: 208.980400 reduced_to: 21 - symbol: Bi # 25 coordinates: [ 0.375000000000000, 0.000000000000000, 0.114207150000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 26 coordinates: [ 0.875000000000000, 0.000000000000000, 0.114207150000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 27 coordinates: [ 0.375000000000000, 0.500000000000000, 0.114207150000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 28 coordinates: [ 0.875000000000000, 0.500000000000000, 0.114207150000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 29 coordinates: [ 0.125000000000000, 0.000000000000000, 0.885792850000000 ] mass: 208.980400 reduced_to: 29 - symbol: Bi # 30 coordinates: [ 0.625000000000000, 0.000000000000000, 0.885792850000000 ] mass: 208.980400 reduced_to: 29 - symbol: Bi # 31 coordinates: [ 0.125000000000000, 0.500000000000000, 0.885792850000000 ] mass: 208.980400 reduced_to: 29 - symbol: Bi # 32 coordinates: [ 0.625000000000000, 0.500000000000000, 0.885792850000000 ] mass: 208.980400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.296823510000000, 0.115717990000000, 0.447040260000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.796823510000000, 0.115717990000000, 0.447040260000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.296823510000000, 0.615717990000000, 0.447040260000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.796823510000000, 0.615717990000000, 0.447040260000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.203176490000000, 0.384282010000000, 0.552959740000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.703176490000000, 0.384282010000000, 0.552959740000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.203176490000000, 0.884282010000000, 0.552959740000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.703176490000000, 0.884282010000000, 0.552959740000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.046823510000000, 0.384282010000000, 0.052959740000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.546823510000000, 0.384282010000000, 0.052959740000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.046823510000000, 0.884282010000000, 0.052959740000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.546823510000000, 0.884282010000000, 0.052959740000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.453176490000000, 0.115717990000000, 0.947040260000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.953176490000000, 0.115717990000000, 0.947040260000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.453176490000000, 0.615717990000000, 0.947040260000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.953176490000000, 0.615717990000000, 0.947040260000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.203176490000000, 0.115717990000000, 0.052959740000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.703176490000000, 0.115717990000000, 0.052959740000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.203176490000000, 0.615717990000000, 0.052959740000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.703176490000000, 0.615717990000000, 0.052959740000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.250000000000000, 0.323012730000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.750000000000000, 0.323012730000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.250000000000000, 0.823012730000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.750000000000000, 0.823012730000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.000000000000000, 0.323012730000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.500000000000000, 0.323012730000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.000000000000000, 0.823012730000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.500000000000000, 0.823012730000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.046823510000000, 0.115717990000000, 0.552959740000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.546823510000000, 0.115717990000000, 0.552959740000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.046823510000000, 0.615717990000000, 0.552959740000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.546823510000000, 0.615717990000000, 0.552959740000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.453176490000000, 0.384282010000000, 0.447040260000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.953176490000000, 0.384282010000000, 0.447040260000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.453176490000000, 0.884282010000000, 0.447040260000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.953176490000000, 0.884282010000000, 0.447040260000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.000000000000000, 0.176987270000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.500000000000000, 0.176987270000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.000000000000000, 0.676987270000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.500000000000000, 0.676987270000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.296823510000000, 0.384282010000000, 0.947040260000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.796823510000000, 0.384282010000000, 0.947040260000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.296823510000000, 0.884282010000000, 0.947040260000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.796823510000000, 0.884282010000000, 0.947040260000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.250000000000000, 0.176987270000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.750000000000000, 0.176987270000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.250000000000000, 0.676987270000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.750000000000000, 0.676987270000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Ga) - [ 3.031669860000000, -0.054203490000000, 0.000000000000000 ] - [ 0.022988900000000, 3.651870360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.805897650000000 ]- # 2 (Ga) - [ 3.031669860000000, 0.054203490000000, 0.000000000000000 ] - [ -0.022988900000000, 3.651870360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.805897650000000 ]- # 3 (Ga) - [ 3.031669860000000, 0.054203490000000, 0.000000000000000 ] - [ -0.022988900000000, 3.651870360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.805897650000000 ]- # 4 (Ga) - [ 3.031669860000000, -0.054203490000000, 0.000000000000000 ] - [ 0.022988900000000, 3.651870360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.805897650000000 ]- # 5 (Bi) - [ 5.015176140000000, -0.358236860000000, 0.000000000000000 ] - [ -0.286781310000000, 3.764073740000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.017066760000000 ]- # 6 (Bi) - [ 5.015176140000000, -0.358236860000000, 0.000000000000000 ] - [ -0.286781310000000, 3.764073740000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.017066760000000 ]- # 7 (Bi) - [ 5.015176140000000, 0.358236860000000, 0.000000000000000 ] - [ 0.286781310000000, 3.764073740000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.017066760000000 ]- # 8 (Bi) - [ 5.015176140000000, 0.358236860000000, 0.000000000000000 ] - [ 0.286781310000000, 3.764073740000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.017066760000000 ]- # 9 (O) - [ -2.712925250000000, -0.565812590000000, -0.677793780000000 ] - [ -0.543624470000000, -2.400543200000000, 0.736626650000000 ] - [ -0.164930940000000, 0.684795840000000, -2.290703710000000 ]- # 10 (O) - [ -2.712925250000000, -0.565812590000000, -0.677793780000000 ] - [ -0.543624470000000, -2.400543200000000, 0.736626650000000 ] - [ -0.164930940000000, 0.684795840000000, -2.290703710000000 ]- # 11 (O) - [ -2.712925250000000, 0.565812590000000, 0.677793780000000 ] - [ 0.543624470000000, -2.400543200000000, 0.736626650000000 ] - [ 0.164930940000000, 0.684795840000000, -2.290703710000000 ]- # 12 (O) - [ -2.712925250000000, 0.565812590000000, 0.677793780000000 ] - [ 0.543624470000000, -2.400543200000000, 0.736626650000000 ] - [ 0.164930940000000, 0.684795840000000, -2.290703710000000 ]- # 13 (O) - [ -2.712925250000000, 0.565812590000000, -0.677793780000000 ] - [ 0.543624470000000, -2.400543200000000, -0.736626650000000 ] - [ -0.164930940000000, -0.684795840000000, -2.290703710000000 ]- # 14 (O) - [ -2.620995500000000, 0.000000000000000, -0.226692690000000 ] - [ 0.000000000000000, -2.614857700000000, 0.000000000000000 ] - [ -0.139276900000000, 0.000000000000000, -2.241557000000000 ]- # 15 (O) - [ -2.620995500000000, 0.000000000000000, 0.226692690000000 ] - [ 0.000000000000000, -2.614857700000000, 0.000000000000000 ] - [ 0.139276900000000, 0.000000000000000, -2.241557000000000 ]- # 16 (O) - [ -2.712925250000000, -0.565812590000000, 0.677793780000000 ] - [ -0.543624470000000, -2.400543200000000, -0.736626650000000 ] - [ 0.164930940000000, -0.684795840000000, -2.290703710000000 ]- # 17 (O) - [ -2.712925250000000, -0.565812590000000, 0.677793780000000 ] - [ -0.543624470000000, -2.400543200000000, -0.736626650000000 ] - [ 0.164930940000000, -0.684795840000000, -2.290703710000000 ]- # 18 (O) - [ -2.620995500000000, 0.000000000000000, 0.226692690000000 ] - [ 0.000000000000000, -2.614857700000000, 0.000000000000000 ] - [ 0.139276900000000, 0.000000000000000, -2.241557000000000 ]- # 19 (O) - [ -2.712925250000000, 0.565812590000000, -0.677793780000000 ] - [ 0.543624470000000, -2.400543200000000, -0.736626650000000 ] - [ -0.164930940000000, -0.684795840000000, -2.290703710000000 ]- # 20 (O) - [ -2.620995500000000, 0.000000000000000, -0.226692690000000 ] - [ 0.000000000000000, -2.614857700000000, 0.000000000000000 ] - [ -0.139276900000000, 0.000000000000000, -2.241557000000000 ]dielectric_constant: - [ 5.667782150000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.250175600000000, 0.000000000000000 ] - 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