# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/89414ad0-2467-4a77-9211-b5f48f11ea92/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 Tb2S2O / P2_1/c (14) / materials id 982366](https://mdr.nims.go.jp/datasets/44662131-0157-4765-8798-ee45ae7337cd) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.190124780000000, 0.000000000000000, -0.015105070000000 ] # a - [ 0.000000000000000, 6.868025150000000, 0.000000000000000 ] # b - [ -1.120227330000000, 0.000000000000000, 6.723456490000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.923059860000000, 0.641941190000000, 0.180669950000000 ] mass: 158.925350 - symbol: Tb # 2 coordinates: [ 0.076940140000000, 0.141941190000000, 0.319330050000000 ] mass: 158.925350 - symbol: Tb # 3 coordinates: [ 0.076940140000000, 0.358058810000000, 0.819330050000000 ] mass: 158.925350 - symbol: Tb # 4 coordinates: [ 0.923059860000000, 0.858058810000000, 0.680669950000000 ] mass: 158.925350 - symbol: Tb # 5 coordinates: [ 0.363200550000000, 0.554296530000000, 0.249937400000000 ] mass: 158.925350 - symbol: Tb # 6 coordinates: [ 0.636799450000000, 0.054296530000000, 0.250062600000000 ] mass: 158.925350 - symbol: Tb # 7 coordinates: [ 0.636799450000000, 0.445703470000000, 0.750062600000000 ] mass: 158.925350 - symbol: Tb # 8 coordinates: [ 0.363200550000000, 0.945703470000000, 0.749937400000000 ] mass: 158.925350 - symbol: S # 9 coordinates: [ 0.422744000000000, 0.277801160000000, 0.970507370000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.577256000000000, 0.777801160000000, 0.529492630000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.577256000000000, 0.722198840000000, 0.029492630000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.422744000000000, 0.222198840000000, 0.470507370000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.819490240000000, 0.135419590000000, 0.927924900000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.180509760000000, 0.635419590000000, 0.572075100000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.180509760000000, 0.864580410000000, 0.072075100000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.819490240000000, 0.364580410000000, 0.427924900000000 ] mass: 32.065000 - symbol: O # 17 coordinates: [ 0.116975000000000, 0.087285360000000, 0.649631570000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.883025000000000, 0.587285360000000, 0.850368430000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.883025000000000, 0.912714640000000, 0.350368430000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.116975000000000, 0.412714640000000, 0.149631570000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.122135792733074, 0.000000000000000, 0.020349630163339 ] # a* - [ 0.000000000000000, 0.145602262391249, 0.000000000000000 ] # b* - [ 0.000274393044929, 0.000000000000000, 0.148778739637250 ] # c*unit_cell: lattice: - [ 8.190124780000000, 0.000000000000000, -0.015105070000000 ] # a - [ 0.000000000000000, 6.868025150000000, 0.000000000000000 ] # b - [ -1.120227330000000, 0.000000000000000, 6.723456490000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.923059860000000, 0.641941190000000, 0.180669950000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.076940140000000, 0.141941190000000, 0.319330050000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 3 coordinates: [ 0.076940140000000, 0.358058810000000, 0.819330050000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 4 coordinates: [ 0.923059860000000, 0.858058810000000, 0.680669950000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 5 coordinates: [ 0.363200550000000, 0.554296530000000, 0.249937400000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 6 coordinates: [ 0.636799450000000, 0.054296530000000, 0.250062600000000 ] mass: 158.925350 reduced_to: 6 - symbol: Tb # 7 coordinates: [ 0.636799450000000, 0.445703470000000, 0.750062600000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 8 coordinates: [ 0.363200550000000, 0.945703470000000, 0.749937400000000 ] mass: 158.925350 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.422744000000000, 0.277801160000000, 0.970507370000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.577256000000000, 0.777801160000000, 0.529492630000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.577256000000000, 0.722198840000000, 0.029492630000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.422744000000000, 0.222198840000000, 0.470507370000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.819490240000000, 0.135419590000000, 0.927924900000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.180509760000000, 0.635419590000000, 0.572075100000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.180509760000000, 0.864580410000000, 0.072075100000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.819490240000000, 0.364580410000000, 0.427924900000000 ] mass: 32.065000 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.116975000000000, 0.087285360000000, 0.649631570000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.883025000000000, 0.587285360000000, 0.850368430000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.883025000000000, 0.912714640000000, 0.350368430000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.116975000000000, 0.412714640000000, 0.149631570000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 8.190124780000000, 0.000000000000000, -0.015105070000000 ] # a - [ 0.000000000000000, 13.736050300000000, 0.000000000000000 ] # b - [ -2.240454660000000, 0.000000000000000, 13.446912980000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.923059860000000, 0.320970595000000, 0.090334975000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.923059860000000, 0.820970595000000, 0.090334975000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 3 coordinates: [ 0.923059860000000, 0.320970595000000, 0.590334975000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 4 coordinates: [ 0.923059860000000, 0.820970595000000, 0.590334975000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 5 coordinates: [ 0.076940140000000, 0.070970595000000, 0.159665025000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 6 coordinates: [ 0.076940140000000, 0.570970595000000, 0.159665025000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 7 coordinates: [ 0.076940140000000, 0.070970595000000, 0.659665025000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 8 coordinates: [ 0.076940140000000, 0.570970595000000, 0.659665025000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 9 coordinates: [ 0.076940140000000, 0.179029405000000, 0.409665025000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 10 coordinates: [ 0.076940140000000, 0.679029405000000, 0.409665025000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 11 coordinates: [ 0.076940140000000, 0.179029405000000, 0.909665025000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 12 coordinates: [ 0.076940140000000, 0.679029405000000, 0.909665025000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 13 coordinates: [ 0.923059860000000, 0.429029405000000, 0.340334975000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 14 coordinates: [ 0.923059860000000, 0.929029405000000, 0.340334975000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 15 coordinates: [ 0.923059860000000, 0.429029405000000, 0.840334975000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 16 coordinates: [ 0.923059860000000, 0.929029405000000, 0.840334975000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 17 coordinates: [ 0.363200550000000, 0.277148265000000, 0.124968700000000 ] mass: 158.925350 reduced_to: 17 - symbol: Tb # 18 coordinates: [ 0.363200550000000, 0.777148265000000, 0.124968700000000 ] mass: 158.925350 reduced_to: 17 - symbol: Tb # 19 coordinates: [ 0.363200550000000, 0.277148265000000, 0.624968700000000 ] mass: 158.925350 reduced_to: 17 - symbol: Tb # 20 coordinates: [ 0.363200550000000, 0.777148265000000, 0.624968700000000 ] mass: 158.925350 reduced_to: 17 - symbol: Tb # 21 coordinates: [ 0.636799450000000, 0.027148265000000, 0.125031300000000 ] mass: 158.925350 reduced_to: 21 - symbol: Tb # 22 coordinates: [ 0.636799450000000, 0.527148265000000, 0.125031300000000 ] mass: 158.925350 reduced_to: 21 - symbol: Tb # 23 coordinates: [ 0.636799450000000, 0.027148265000000, 0.625031300000000 ] mass: 158.925350 reduced_to: 21 - symbol: Tb # 24 coordinates: [ 0.636799450000000, 0.527148265000000, 0.625031300000000 ] mass: 158.925350 reduced_to: 21 - symbol: Tb # 25 coordinates: [ 0.636799450000000, 0.222851735000000, 0.375031300000000 ] mass: 158.925350 reduced_to: 25 - symbol: Tb # 26 coordinates: [ 0.636799450000000, 0.722851735000000, 0.375031300000000 ] mass: 158.925350 reduced_to: 25 - symbol: Tb # 27 coordinates: [ 0.636799450000000, 0.222851735000000, 0.875031300000000 ] mass: 158.925350 reduced_to: 25 - symbol: Tb # 28 coordinates: [ 0.636799450000000, 0.722851735000000, 0.875031300000000 ] mass: 158.925350 reduced_to: 25 - symbol: Tb # 29 coordinates: [ 0.363200550000000, 0.472851735000000, 0.374968700000000 ] mass: 158.925350 reduced_to: 29 - symbol: Tb # 30 coordinates: [ 0.363200550000000, 0.972851735000000, 0.374968700000000 ] mass: 158.925350 reduced_to: 29 - symbol: Tb # 31 coordinates: [ 0.363200550000000, 0.472851735000000, 0.874968700000000 ] mass: 158.925350 reduced_to: 29 - symbol: Tb # 32 coordinates: [ 0.363200550000000, 0.972851735000000, 0.874968700000000 ] mass: 158.925350 reduced_to: 29 - symbol: S # 33 coordinates: [ 0.422744000000000, 0.138900580000000, 0.485253685000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.422744000000000, 0.638900580000000, 0.485253685000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.422744000000000, 0.138900580000000, 0.985253685000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 36 coordinates: [ 0.422744000000000, 0.638900580000000, 0.985253685000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 37 coordinates: [ 0.577256000000000, 0.388900580000000, 0.264746315000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.577256000000000, 0.888900580000000, 0.264746315000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.577256000000000, 0.388900580000000, 0.764746315000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 40 coordinates: [ 0.577256000000000, 0.888900580000000, 0.764746315000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 41 coordinates: [ 0.577256000000000, 0.361099420000000, 0.014746315000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.577256000000000, 0.861099420000000, 0.014746315000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.577256000000000, 0.361099420000000, 0.514746315000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 44 coordinates: [ 0.577256000000000, 0.861099420000000, 0.514746315000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 45 coordinates: [ 0.422744000000000, 0.111099420000000, 0.235253685000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.422744000000000, 0.611099420000000, 0.235253685000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.422744000000000, 0.111099420000000, 0.735253685000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 48 coordinates: [ 0.422744000000000, 0.611099420000000, 0.735253685000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 49 coordinates: [ 0.819490240000000, 0.067709795000000, 0.463962450000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.819490240000000, 0.567709795000000, 0.463962450000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.819490240000000, 0.067709795000000, 0.963962450000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.819490240000000, 0.567709795000000, 0.963962450000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.180509760000000, 0.317709795000000, 0.286037550000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.180509760000000, 0.817709795000000, 0.286037550000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 55 coordinates: [ 0.180509760000000, 0.317709795000000, 0.786037550000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 56 coordinates: [ 0.180509760000000, 0.817709795000000, 0.786037550000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 57 coordinates: [ 0.180509760000000, 0.432290205000000, 0.036037550000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.180509760000000, 0.932290205000000, 0.036037550000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.180509760000000, 0.432290205000000, 0.536037550000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.180509760000000, 0.932290205000000, 0.536037550000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.819490240000000, 0.182290205000000, 0.213962450000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.819490240000000, 0.682290205000000, 0.213962450000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.819490240000000, 0.182290205000000, 0.713962450000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.819490240000000, 0.682290205000000, 0.713962450000000 ] mass: 32.065000 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.116975000000000, 0.043642680000000, 0.324815785000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.116975000000000, 0.543642680000000, 0.324815785000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.116975000000000, 0.043642680000000, 0.824815785000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.116975000000000, 0.543642680000000, 0.824815785000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.883025000000000, 0.293642680000000, 0.425184215000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.883025000000000, 0.793642680000000, 0.425184215000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.883025000000000, 0.293642680000000, 0.925184215000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.883025000000000, 0.793642680000000, 0.925184215000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.883025000000000, 0.456357320000000, 0.175184215000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.883025000000000, 0.956357320000000, 0.175184215000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.883025000000000, 0.456357320000000, 0.675184215000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.883025000000000, 0.956357320000000, 0.675184215000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.116975000000000, 0.206357320000000, 0.074815785000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.116975000000000, 0.706357320000000, 0.074815785000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.116975000000000, 0.206357320000000, 0.574815785000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.116975000000000, 0.706357320000000, 0.574815785000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Tb) - [ 4.038740160000000, -0.220088630000000, -0.322197460000000 ] - [ -0.151676850000000, 3.985962620000000, 0.036889660000000 ] - [ -0.152270540000000, 0.016283920000000, 4.088884690000000 ]- # 2 (Tb) - [ 4.038740160000000, 0.220088630000000, -0.322197460000000 ] - [ 0.151676850000000, 3.985962620000000, -0.036889660000000 ] - [ -0.152270540000000, -0.016283920000000, 4.088884690000000 ]- # 3 (Tb) - [ 4.038740160000000, -0.220088630000000, -0.322197460000000 ] - [ -0.151676850000000, 3.985962620000000, 0.036889660000000 ] - [ -0.152270540000000, 0.016283920000000, 4.088884690000000 ]- # 4 (Tb) - [ 4.038740160000000, 0.220088630000000, -0.322197460000000 ] - [ 0.151676850000000, 3.985962620000000, -0.036889660000000 ] - [ -0.152270540000000, -0.016283920000000, 4.088884690000000 ]- # 5 (Tb) - [ 3.829126330000000, -0.055193490000000, -0.091097200000000 ] - [ 0.146653850000000, 4.174240570000000, -0.022034350000000 ] - [ -0.101126630000000, -0.116652260000000, 3.695323910000000 ]- # 6 (Tb) - [ 3.829126330000001, 0.055193490000000, -0.091097200000000 ] - [ -0.146653850000000, 4.174240570000000, 0.022034350000000 ] - [ -0.101126630000000, 0.116652260000000, 3.695323910000000 ]- # 7 (Tb) - [ 3.829126330000001, -0.055193490000000, -0.091097200000000 ] - [ 0.146653850000000, 4.174240570000000, -0.022034350000000 ] - [ -0.101126630000000, -0.116652260000000, 3.695323910000000 ]- # 8 (Tb) - [ 3.829126330000001, 0.055193490000000, -0.091097200000000 ] - [ -0.146653850000000, 4.174240570000000, 0.022034350000000 ] - [ -0.101126630000000, 0.116652260000000, 3.695323910000000 ]- # 9 (S) - [ -2.272293440000000, 0.247946570000000, -0.099003810000000 ] - [ 0.129485760000000, -2.691269210000000, -0.159404260000000 ] - [ -0.002345450000000, -0.378971780000000, -2.415747230000000 ]- # 10 (S) - [ -2.272293440000000, -0.247946570000000, -0.099003810000000 ] - [ -0.129485760000000, -2.691269210000000, 0.159404260000000 ] - [ -0.002345450000000, 0.378971780000000, -2.415747230000000 ]- # 11 (S) - [ -2.272293440000000, 0.247946570000000, -0.099003810000000 ] - [ 0.129485760000000, -2.691269210000000, -0.159404260000000 ] - [ -0.002345450000000, -0.378971780000000, -2.415747230000000 ]- # 12 (S) - [ -2.272293440000000, -0.247946570000000, -0.099003810000000 ] - [ -0.129485760000000, -2.691269210000000, 0.159404260000000 ] - [ -0.002345450000000, 0.378971780000000, -2.415747230000000 ]- # 13 (S) - [ -2.558454600000000, 0.167322230000000, 0.413218770000000 ] - [ 0.184311740000000, -2.458690540000000, 0.198772150000000 ] - [ 0.281996520000000, 0.185170080000000, -2.574523700000000 ]- # 14 (S) - [ -2.558454600000000, -0.167322230000000, 0.413218770000000 ] - [ -0.184311740000000, -2.458690540000000, -0.198772150000000 ] - [ 0.281996520000000, -0.185170080000000, -2.574523700000000 ]- # 15 (S) - [ -2.558454600000000, 0.167322230000000, 0.413218770000000 ] - [ 0.184311740000000, -2.458690540000000, 0.198772150000000 ] - [ 0.281996520000000, 0.185170080000000, -2.574523700000000 ]- # 16 (S) - [ -2.558454600000000, -0.167322230000000, 0.413218770000000 ] - [ -0.184311740000000, -2.458690540000000, -0.198772150000000 ] - [ 0.281996520000000, -0.185170080000000, -2.574523700000000 ]- # 17 (O) - [ -3.037118450000000, 0.199769330000000, 0.099079710000000 ] - [ 0.233454480000000, -3.010243430000000, 0.115284800000000 ] - [ -0.026253910000000, 0.106037160000000, -2.793937670000000 ]- # 18 (O) - [ -3.037118450000001, -0.199769330000000, 0.099079710000000 ] - [ -0.233454480000000, -3.010243430000000, -0.115284800000000 ] - [ -0.026253910000000, -0.106037160000000, -2.793937670000000 ]- # 19 (O) - [ -3.037118450000001, 0.199769330000000, 0.099079710000000 ] - [ 0.233454480000000, -3.010243430000000, 0.115284800000000 ] - [ -0.026253910000000, 0.106037160000000, -2.793937670000000 ]- # 20 (O) - [ -3.037118450000001, -0.199769330000000, 0.099079710000000 ] - [ -0.233454480000000, -3.010243430000000, -0.115284800000000 ] - [ -0.026253910000000, -0.106037160000000, -2.793937670000000 ]dielectric_constant: - 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