# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2db953e3-2e58-481b-9618-ac51eda7261d/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 HgSeO3 / Pnma (62) / materials id 9228](https://mdr.nims.go.jp/datasets/3c21fc79-38a3-4772-ac57-1f6bf0621159) ## 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: - [ 6.163005570000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.281294420000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.909708210000000 ] # c points: - symbol: O # 1 coordinates: [ 0.198434700000000, 0.913465920000000, 0.119613510000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.301565300000000, 0.086534080000000, 0.619613510000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.698434700000000, 0.586534080000000, 0.380386490000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.801565300000000, 0.413465920000000, 0.880386490000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.801565300000000, 0.086534080000000, 0.880386490000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.698434700000000, 0.913465920000000, 0.380386490000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.301565300000000, 0.413465920000000, 0.619613510000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.198434700000000, 0.586534080000000, 0.119613510000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.140336660000000, 0.750000000000000, 0.728598220000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.359663340000000, 0.250000000000000, 0.228598220000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.640336660000000, 0.750000000000000, 0.771401780000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.859663340000000, 0.250000000000000, 0.271401780000000 ] mass: 15.999400 - symbol: Se # 13 coordinates: [ 0.943218530000000, 0.250000000000000, 0.999805690000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.556781470000000, 0.750000000000000, 0.499805690000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.443218530000000, 0.250000000000000, 0.500194310000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.056781470000000, 0.750000000000000, 0.000194310000000 ] mass: 78.960000 - symbol: Hg # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 200.590000 - symbol: Hg # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 - symbol: Hg # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 - symbol: Hg # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 200.590000 reciprocal_lattice: # without 2pi - [ 0.162258493626512, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.120754069265418, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.169213092163818 ] # c*unit_cell: lattice: - [ 6.163005570000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.281294420000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.909708210000000 ] # c points: - symbol: O # 1 coordinates: [ 0.198434700000000, 0.913465920000000, 0.119613510000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.301565300000000, 0.086534080000000, 0.619613510000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.698434700000000, 0.586534080000000, 0.380386490000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.801565300000000, 0.413465920000000, 0.880386490000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.801565300000000, 0.086534080000000, 0.880386490000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.698434700000000, 0.913465920000000, 0.380386490000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.301565300000000, 0.413465920000000, 0.619613510000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.198434700000000, 0.586534080000000, 0.119613510000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.140336660000000, 0.750000000000000, 0.728598220000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.359663340000000, 0.250000000000000, 0.228598220000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.640336660000000, 0.750000000000000, 0.771401780000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.859663340000000, 0.250000000000000, 0.271401780000000 ] mass: 15.999400 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.943218530000000, 0.250000000000000, 0.999805690000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.556781470000000, 0.750000000000000, 0.499805690000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.443218530000000, 0.250000000000000, 0.500194310000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.056781470000000, 0.750000000000000, 0.000194310000000 ] mass: 78.960000 reduced_to: 16 - symbol: Hg # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 18 - symbol: Hg # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 19 - symbol: Hg # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 20supercell: lattice: - [ 12.326011140000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.281294420000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.819416420000000 ] # c points: - symbol: O # 1 coordinates: [ 0.099217350000000, 0.913465920000000, 0.059806755000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.599217350000000, 0.913465920000000, 0.059806755000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.099217350000000, 0.913465920000000, 0.559806755000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.599217350000000, 0.913465920000000, 0.559806755000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.150782650000000, 0.086534080000000, 0.309806755000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.650782650000000, 0.086534080000000, 0.309806755000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.150782650000000, 0.086534080000000, 0.809806755000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.650782650000000, 0.086534080000000, 0.809806755000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.349217350000000, 0.586534080000000, 0.190193245000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.849217350000000, 0.586534080000000, 0.190193245000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.349217350000000, 0.586534080000000, 0.690193245000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.849217350000000, 0.586534080000000, 0.690193245000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.400782650000000, 0.413465920000000, 0.440193245000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.900782650000000, 0.413465920000000, 0.440193245000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.400782650000000, 0.413465920000000, 0.940193245000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.900782650000000, 0.413465920000000, 0.940193245000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.400782650000000, 0.086534080000000, 0.440193245000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.900782650000000, 0.086534080000000, 0.440193245000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.400782650000000, 0.086534080000000, 0.940193245000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.900782650000000, 0.086534080000000, 0.940193245000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.349217350000000, 0.913465920000000, 0.190193245000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.849217350000000, 0.913465920000000, 0.190193245000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.349217350000000, 0.913465920000000, 0.690193245000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.849217350000000, 0.913465920000000, 0.690193245000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.150782650000000, 0.413465920000000, 0.309806755000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.650782650000000, 0.413465920000000, 0.309806755000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.150782650000000, 0.413465920000000, 0.809806755000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.650782650000000, 0.413465920000000, 0.809806755000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.099217350000000, 0.586534080000000, 0.059806755000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.599217350000000, 0.586534080000000, 0.059806755000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.099217350000000, 0.586534080000000, 0.559806755000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.599217350000000, 0.586534080000000, 0.559806755000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.070168330000000, 0.750000000000000, 0.364299110000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.570168330000000, 0.750000000000000, 0.364299110000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.070168330000000, 0.750000000000000, 0.864299110000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.570168330000000, 0.750000000000000, 0.864299110000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.179831670000000, 0.250000000000000, 0.114299110000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.679831670000000, 0.250000000000000, 0.114299110000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.179831670000000, 0.250000000000000, 0.614299110000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.679831670000000, 0.250000000000000, 0.614299110000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.320168330000000, 0.750000000000000, 0.385700890000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.820168330000000, 0.750000000000000, 0.385700890000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.320168330000000, 0.750000000000000, 0.885700890000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.820168330000000, 0.750000000000000, 0.885700890000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.429831670000000, 0.250000000000000, 0.135700890000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.929831670000000, 0.250000000000000, 0.135700890000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.429831670000000, 0.250000000000000, 0.635700890000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.929831670000000, 0.250000000000000, 0.635700890000000 ] mass: 15.999400 reduced_to: 45 - symbol: Se # 49 coordinates: [ 0.471609265000000, 0.250000000000000, 0.499902845000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.971609265000000, 0.250000000000000, 0.499902845000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.471609265000000, 0.250000000000000, 0.999902845000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.971609265000000, 0.250000000000000, 0.999902845000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.278390735000000, 0.750000000000000, 0.249902845000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.778390735000000, 0.750000000000000, 0.249902845000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 55 coordinates: [ 0.278390735000000, 0.750000000000000, 0.749902845000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 56 coordinates: [ 0.778390735000000, 0.750000000000000, 0.749902845000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 57 coordinates: [ 0.221609265000000, 0.250000000000000, 0.250097155000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.721609265000000, 0.250000000000000, 0.250097155000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.221609265000000, 0.250000000000000, 0.750097155000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.721609265000000, 0.250000000000000, 0.750097155000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.028390735000000, 0.750000000000000, 0.000097155000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.528390735000000, 0.750000000000000, 0.000097155000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.028390735000000, 0.750000000000000, 0.500097155000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.528390735000000, 0.750000000000000, 0.500097155000000 ] mass: 78.960000 reduced_to: 61 - symbol: Hg # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 67 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 68 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 69 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 69 - symbol: Hg # 70 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 69 - symbol: Hg # 71 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 69 - symbol: Hg # 72 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 69 - symbol: Hg # 73 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 74 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 75 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 76 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 77 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 77 - symbol: Hg # 78 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 77 - symbol: Hg # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 77 - symbol: Hg # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 77born_effective_charge:- # 1 (O) - [ -1.607727510000000, -0.361434760000000, 0.006989800000000 ] - [ -1.096145790000000, -2.278011610000000, -0.576586480000000 ] - [ -0.195048820000000, -0.588019290000000, -1.508554950000000 ]- # 2 (O) - [ -1.607727510000000, -0.361434760000000, -0.006989800000000 ] - [ -1.096145790000000, -2.278011610000000, 0.576586480000000 ] - [ 0.195048820000000, 0.588019290000000, -1.508554950000000 ]- # 3 (O) - [ -1.607727510000000, 0.361434760000000, -0.006989800000000 ] - [ 1.096145790000000, -2.278011610000000, -0.576586480000000 ] - [ 0.195048820000000, -0.588019290000000, -1.508554950000000 ]- # 4 (O) - [ -1.607727510000000, 0.361434760000000, 0.006989800000000 ] - [ 1.096145790000000, -2.278011610000000, 0.576586480000000 ] - [ -0.195048820000000, 0.588019290000000, -1.508554950000000 ]- # 5 (O) - [ -1.607727510000000, -0.361434760000000, 0.006989800000000 ] - [ -1.096145790000000, -2.278011610000000, -0.576586480000000 ] - [ -0.195048820000000, -0.588019290000000, -1.508554950000000 ]- # 6 (O) - [ -1.607727510000000, -0.361434760000000, -0.006989800000000 ] - [ -1.096145790000000, -2.278011610000000, 0.576586480000000 ] - [ 0.195048820000000, 0.588019290000000, -1.508554950000000 ]- # 7 (O) - [ -1.607727510000000, 0.361434760000000, -0.006989800000000 ] - [ 1.096145790000000, -2.278011610000000, -0.576586480000000 ] - [ 0.195048820000000, -0.588019290000000, -1.508554950000000 ]- # 8 (O) - [ -1.607727510000000, 0.361434760000000, 0.006989800000000 ] - [ 1.096145790000000, -2.278011610000000, 0.576586480000000 ] - [ -0.195048820000000, 0.588019290000000, -1.508554950000000 ]- # 9 (O) - [ -0.850311290000000, 0.000000000000000, -0.509670900000000 ] - [ 0.000000000000000, -1.432410940000000, 0.000000000000000 ] - [ 0.486134310000000, 0.000000000000000, -2.780605430000000 ]- # 10 (O) - [ -0.850311290000000, 0.000000000000000, 0.509670900000000 ] - [ 0.000000000000000, -1.432410940000000, 0.000000000000000 ] - [ -0.486134310000000, 0.000000000000000, -2.780605430000000 ]- # 11 (O) - [ -0.850311290000000, 0.000000000000000, 0.509670900000000 ] - [ 0.000000000000000, -1.432410940000000, 0.000000000000000 ] - [ -0.486134310000000, 0.000000000000000, -2.780605430000000 ]- # 12 (O) - [ -0.850311290000000, 0.000000000000000, -0.509670900000000 ] - [ 0.000000000000000, -1.432410940000000, 0.000000000000000 ] - [ 0.486134310000000, 0.000000000000000, -2.780605430000000 ]- # 13 (Se) - [ 1.408486360000000, 0.000000000000000, 1.073610580000000 ] - [ 0.000000000000000, 3.587189460000000, 0.000000000000000 ] - [ 0.330542650000000, 0.000000000000000, 3.292990620000000 ]- # 14 (Se) - [ 1.408486360000000, 0.000000000000000, -1.073610580000000 ] - [ 0.000000000000000, 3.587189460000000, 0.000000000000000 ] - [ -0.330542650000000, 0.000000000000000, 3.292990620000000 ]- # 15 (Se) - [ 1.408486360000000, 0.000000000000000, -1.073610580000000 ] - [ 0.000000000000000, 3.587189460000000, 0.000000000000000 ] - [ -0.330542650000000, 0.000000000000000, 3.292990620000000 ]- # 16 (Se) - [ 1.408486360000000, 0.000000000000000, 1.073610580000000 ] - [ 0.000000000000000, 3.587189460000000, 0.000000000000000 ] - [ 0.330542650000000, 0.000000000000000, 3.292990620000000 ]- # 17 (Hg) - [ 2.657279930000000, -0.097533790000000, 0.071507600000000 ] - [ 0.443228720000000, 2.401244700000000, 0.157023990000000 ] - [ -0.083840190000000, -0.344024320000000, 2.504724720000000 ]- # 18 (Hg) - [ 2.657279930000000, -0.097533790000000, -0.071507600000000 ] - [ 0.443228720000000, 2.401244700000000, -0.157023990000000 ] - [ 0.083840190000000, 0.344024320000000, 2.504724720000000 ]- # 19 (Hg) - [ 2.657279930000000, 0.097533790000000, -0.071507600000000 ] - [ -0.443228720000000, 2.401244700000000, 0.157023990000000 ] - [ 0.083840190000000, -0.344024320000000, 2.504724720000000 ]- # 20 (Hg) - [ 2.657279930000000, 0.097533790000000, 0.071507600000000 ] - [ -0.443228720000000, 2.401244700000000, -0.157023990000000 ] - [ -0.083840190000000, 0.344024320000000, 2.504724720000000 ]dielectric_constant: - [ 4.707955560000000, 0.000000000000000, 0.000000000000000 ] - 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