# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ee7bcc3f-4996-4b24-9f22-7fbd70d08e88/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 Na2ZnO2 / P2_1/c (14) / materials id 29488](https://mdr.nims.go.jp/datasets/af292796-d45f-4da0-834e-20e1fdeb28c4) ## 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: - [ 7.714243340000000, 0.000000000000000, -0.016724370000000 ] # a - [ 0.000000000000000, 5.963529910000000, 0.000000000000000 ] # b - [ -0.497638290000000, 0.000000000000000, 5.691489530000000 ] # c points: - symbol: O # 1 coordinates: [ 0.851465210000000, 0.964789990000000, 0.748154900000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.148534790000000, 0.464789990000000, 0.751845100000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.148534790000000, 0.035210010000000, 0.251845100000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.851465210000000, 0.535210010000000, 0.248154900000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.561828200000000, 0.122538160000000, 0.301876940000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.438171800000000, 0.622538160000000, 0.198123060000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.438171800000000, 0.877461840000000, 0.698123060000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.561828200000000, 0.377461840000000, 0.801876940000000 ] mass: 15.999400 - symbol: Na # 9 coordinates: [ 0.971411980000000, 0.258312390000000, 0.991204390000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.028588020000000, 0.758312390000000, 0.508795610000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.028588020000000, 0.741687610000000, 0.008795610000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.971411980000000, 0.241687610000000, 0.491204390000000 ] mass: 22.989769 - symbol: Na # 13 coordinates: [ 0.675872910000000, 0.645066430000000, 0.570490090000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.324127090000000, 0.145066430000000, 0.929509910000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.324127090000000, 0.354933570000000, 0.429509910000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.675872910000000, 0.854933570000000, 0.070490090000000 ] mass: 22.989769 - symbol: Zn # 17 coordinates: [ 0.635008440000000, 0.393459390000000, 0.145035330000000 ] mass: 65.380000 - symbol: Zn # 18 coordinates: [ 0.364991560000000, 0.893459390000000, 0.354964670000000 ] mass: 65.380000 - symbol: Zn # 19 coordinates: [ 0.364991560000000, 0.606540610000000, 0.854964670000000 ] mass: 65.380000 - symbol: Zn # 20 coordinates: [ 0.635008440000000, 0.106540610000000, 0.645035330000000 ] mass: 65.380000 reciprocal_lattice: # without 2pi - [ 0.129654918933812, 0.000000000000000, 0.011336443967474 ] # a* - [ 0.000000000000000, 0.167685920099628, 0.000000000000000 ] # b* - [ 0.000380989339458, 0.000000000000000, 0.175734241381166 ] # c*unit_cell: lattice: - [ 7.714243340000000, 0.000000000000000, -0.016724370000000 ] # a - [ 0.000000000000000, 5.963529910000000, 0.000000000000000 ] # b - [ -0.497638290000000, 0.000000000000000, 5.691489530000000 ] # c points: - symbol: O # 1 coordinates: [ 0.851465210000000, 0.964789990000000, 0.748154900000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.148534790000000, 0.464789990000000, 0.751845100000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.148534790000000, 0.035210010000000, 0.251845100000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.851465210000000, 0.535210010000000, 0.248154900000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.561828200000000, 0.122538160000000, 0.301876940000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.438171800000000, 0.622538160000000, 0.198123060000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.438171800000000, 0.877461840000000, 0.698123060000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.561828200000000, 0.377461840000000, 0.801876940000000 ] mass: 15.999400 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.971411980000000, 0.258312390000000, 0.991204390000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.028588020000000, 0.758312390000000, 0.508795610000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.028588020000000, 0.741687610000000, 0.008795610000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.971411980000000, 0.241687610000000, 0.491204390000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.675872910000000, 0.645066430000000, 0.570490090000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.324127090000000, 0.145066430000000, 0.929509910000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.324127090000000, 0.354933570000000, 0.429509910000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.675872910000000, 0.854933570000000, 0.070490090000000 ] mass: 22.989769 reduced_to: 16 - symbol: Zn # 17 coordinates: [ 0.635008440000000, 0.393459390000000, 0.145035330000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.364991560000000, 0.893459390000000, 0.354964670000000 ] mass: 65.380000 reduced_to: 18 - symbol: Zn # 19 coordinates: [ 0.364991560000000, 0.606540610000000, 0.854964670000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 20 coordinates: [ 0.635008440000000, 0.106540610000000, 0.645035330000000 ] mass: 65.380000 reduced_to: 20supercell: lattice: - [ 7.714243340000000, 0.000000000000000, -0.016724370000000 ] # a - [ 0.000000000000000, 11.927059820000000, 0.000000000000000 ] # b - [ -0.995276580000000, 0.000000000000000, 11.382979060000000 ] # c points: - symbol: O # 1 coordinates: [ 0.851465210000000, 0.482394995000000, 0.374077450000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.851465210000000, 0.982394995000000, 0.374077450000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.851465210000000, 0.482394995000000, 0.874077450000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.851465210000000, 0.982394995000000, 0.874077450000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.148534790000000, 0.232394995000000, 0.375922550000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.148534790000000, 0.732394995000000, 0.375922550000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.148534790000000, 0.232394995000000, 0.875922550000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.148534790000000, 0.732394995000000, 0.875922550000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.148534790000000, 0.017605005000000, 0.125922550000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.148534790000000, 0.517605005000000, 0.125922550000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.148534790000000, 0.017605005000000, 0.625922550000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.148534790000000, 0.517605005000000, 0.625922550000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.851465210000000, 0.267605005000000, 0.124077450000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.851465210000000, 0.767605005000000, 0.124077450000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.851465210000000, 0.267605005000000, 0.624077450000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.851465210000000, 0.767605005000000, 0.624077450000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.561828200000000, 0.061269080000000, 0.150938470000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.561828200000000, 0.561269080000000, 0.150938470000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.561828200000000, 0.061269080000000, 0.650938470000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.561828200000000, 0.561269080000000, 0.650938470000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.438171800000000, 0.311269080000000, 0.099061530000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.438171800000000, 0.811269080000000, 0.099061530000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.438171800000000, 0.311269080000000, 0.599061530000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.438171800000000, 0.811269080000000, 0.599061530000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.438171800000000, 0.438730920000000, 0.349061530000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.438171800000000, 0.938730920000000, 0.349061530000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.438171800000000, 0.438730920000000, 0.849061530000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.438171800000000, 0.938730920000000, 0.849061530000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.561828200000000, 0.188730920000000, 0.400938470000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.561828200000000, 0.688730920000000, 0.400938470000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.561828200000000, 0.188730920000000, 0.900938470000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.561828200000000, 0.688730920000000, 0.900938470000000 ] mass: 15.999400 reduced_to: 29 - symbol: Na # 33 coordinates: [ 0.971411980000000, 0.129156195000000, 0.495602195000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 34 coordinates: [ 0.971411980000000, 0.629156195000000, 0.495602195000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 35 coordinates: [ 0.971411980000000, 0.129156195000000, 0.995602195000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 36 coordinates: [ 0.971411980000000, 0.629156195000000, 0.995602195000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 37 coordinates: [ 0.028588020000000, 0.379156195000000, 0.254397805000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 38 coordinates: [ 0.028588020000000, 0.879156195000000, 0.254397805000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 39 coordinates: [ 0.028588020000000, 0.379156195000000, 0.754397805000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 40 coordinates: [ 0.028588020000000, 0.879156195000000, 0.754397805000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 41 coordinates: [ 0.028588020000000, 0.370843805000000, 0.004397805000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 42 coordinates: [ 0.028588020000000, 0.870843805000000, 0.004397805000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 43 coordinates: [ 0.028588020000000, 0.370843805000000, 0.504397805000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 44 coordinates: [ 0.028588020000000, 0.870843805000000, 0.504397805000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 45 coordinates: [ 0.971411980000000, 0.120843805000000, 0.245602195000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 46 coordinates: [ 0.971411980000000, 0.620843805000000, 0.245602195000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 47 coordinates: [ 0.971411980000000, 0.120843805000000, 0.745602195000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 48 coordinates: [ 0.971411980000000, 0.620843805000000, 0.745602195000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 49 coordinates: [ 0.675872910000000, 0.322533215000000, 0.285245045000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 50 coordinates: [ 0.675872910000000, 0.822533215000000, 0.285245045000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 51 coordinates: [ 0.675872910000000, 0.322533215000000, 0.785245045000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 52 coordinates: [ 0.675872910000000, 0.822533215000000, 0.785245045000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 53 coordinates: [ 0.324127090000000, 0.072533215000000, 0.464754955000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 54 coordinates: [ 0.324127090000000, 0.572533215000000, 0.464754955000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 55 coordinates: [ 0.324127090000000, 0.072533215000000, 0.964754955000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 56 coordinates: [ 0.324127090000000, 0.572533215000000, 0.964754955000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 57 coordinates: [ 0.324127090000000, 0.177466785000000, 0.214754955000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 58 coordinates: [ 0.324127090000000, 0.677466785000000, 0.214754955000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 59 coordinates: [ 0.324127090000000, 0.177466785000000, 0.714754955000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 60 coordinates: [ 0.324127090000000, 0.677466785000000, 0.714754955000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 61 coordinates: [ 0.675872910000000, 0.427466785000000, 0.035245045000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 62 coordinates: [ 0.675872910000000, 0.927466785000000, 0.035245045000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 63 coordinates: [ 0.675872910000000, 0.427466785000000, 0.535245045000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 64 coordinates: [ 0.675872910000000, 0.927466785000000, 0.535245045000000 ] mass: 22.989769 reduced_to: 61 - symbol: Zn # 65 coordinates: [ 0.635008440000000, 0.196729695000000, 0.072517665000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 66 coordinates: [ 0.635008440000000, 0.696729695000000, 0.072517665000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 67 coordinates: [ 0.635008440000000, 0.196729695000000, 0.572517665000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 68 coordinates: [ 0.635008440000000, 0.696729695000000, 0.572517665000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 69 coordinates: [ 0.364991560000000, 0.446729695000000, 0.177482335000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 70 coordinates: [ 0.364991560000000, 0.946729695000000, 0.177482335000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 71 coordinates: [ 0.364991560000000, 0.446729695000000, 0.677482335000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 72 coordinates: [ 0.364991560000000, 0.946729695000000, 0.677482335000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 73 coordinates: [ 0.364991560000000, 0.303270305000000, 0.427482335000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 74 coordinates: [ 0.364991560000000, 0.803270305000000, 0.427482335000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 75 coordinates: [ 0.364991560000000, 0.303270305000000, 0.927482335000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 76 coordinates: [ 0.364991560000000, 0.803270305000000, 0.927482335000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 77 coordinates: [ 0.635008440000000, 0.053270305000000, 0.322517665000000 ] mass: 65.380000 reduced_to: 77 - symbol: Zn # 78 coordinates: [ 0.635008440000000, 0.553270305000000, 0.322517665000000 ] mass: 65.380000 reduced_to: 77 - symbol: Zn # 79 coordinates: [ 0.635008440000000, 0.053270305000000, 0.822517665000000 ] mass: 65.380000 reduced_to: 77 - symbol: Zn # 80 coordinates: [ 0.635008440000000, 0.553270305000000, 0.822517665000000 ] mass: 65.380000 reduced_to: 77born_effective_charge:- # 1 (O) - [ -2.202823950000000, 0.316179690000000, -0.203383300000000 ] - [ 0.174482660000000, -1.725144280000000, 0.039392290000000 ] - [ -0.177392200000000, 0.000651180000000, -1.657122780000000 ]- # 2 (O) - [ -2.202823950000000, -0.316179690000000, -0.203383300000000 ] - [ -0.174482660000000, -1.725144280000000, -0.039392290000000 ] - [ -0.177392200000000, -0.000651180000000, -1.657122780000000 ]- # 3 (O) - [ -2.202823950000000, 0.316179690000000, -0.203383300000000 ] - [ 0.174482660000000, -1.725144280000000, 0.039392290000000 ] - [ -0.177392200000000, 0.000651180000000, -1.657122780000000 ]- # 4 (O) - [ -2.202823950000000, -0.316179690000000, -0.203383300000000 ] - [ -0.174482660000000, -1.725144280000000, -0.039392290000000 ] - [ -0.177392200000000, -0.000651180000000, -1.657122780000000 ]- # 5 (O) - [ -1.616156950000000, -0.323331550000000, 0.059708720000000 ] - [ -0.539238640000000, -2.203175870000000, 0.441196890000000 ] - [ 0.007374630000000, 0.334652780000000, -2.263231830000000 ]- # 6 (O) - [ -1.616156950000000, 0.323331550000000, 0.059708720000000 ] - [ 0.539238640000000, -2.203175870000000, -0.441196890000000 ] - [ 0.007374630000000, -0.334652780000000, -2.263231830000000 ]- # 7 (O) - [ -1.616156950000000, -0.323331550000000, 0.059708720000000 ] - [ -0.539238640000000, -2.203175870000000, 0.441196890000000 ] - [ 0.007374630000000, 0.334652780000000, -2.263231830000000 ]- # 8 (O) - [ -1.616156950000000, 0.323331550000000, 0.059708720000000 ] - [ 0.539238640000000, -2.203175870000000, -0.441196890000000 ] - [ 0.007374630000000, -0.334652780000000, -2.263231830000000 ]- # 9 (Na) - [ 1.152382700000000, -0.017030970000000, 0.017462620000000 ] - [ -0.023052080000000, 0.936658340000000, -0.071810600000000 ] - [ 0.005165280000000, 0.005332480000000, 0.935277860000000 ]- # 10 (Na) - [ 1.152382700000000, 0.017030970000000, 0.017462620000000 ] - [ 0.023052080000000, 0.936658340000000, 0.071810600000000 ] - [ 0.005165280000000, -0.005332480000000, 0.935277860000000 ]- # 11 (Na) - [ 1.152382700000000, -0.017030970000000, 0.017462620000000 ] - [ -0.023052080000000, 0.936658340000000, -0.071810600000000 ] - [ 0.005165280000000, 0.005332480000000, 0.935277860000000 ]- # 12 (Na) - [ 1.152382700000000, 0.017030970000000, 0.017462620000000 ] - [ 0.023052080000000, 0.936658340000000, 0.071810600000000 ] - [ 0.005165280000000, -0.005332480000000, 0.935277860000000 ]- # 13 (Na) - [ 0.928711540000000, -0.021708730000000, 0.019505690000000 ] - [ -0.000979120000000, 1.068360810000000, 0.045251750000000 ] - [ 0.018929800000000, 0.000822950000000, 1.045893440000000 ]- # 14 (Na) - [ 0.928711540000000, 0.021708730000000, 0.019505690000000 ] - [ 0.000979120000000, 1.068360810000000, -0.045251750000000 ] - [ 0.018929800000000, -0.000822950000000, 1.045893440000000 ]- # 15 (Na) - [ 0.928711540000000, -0.021708730000000, 0.019505690000000 ] - [ -0.000979120000000, 1.068360810000000, 0.045251750000000 ] - [ 0.018929800000000, 0.000822950000000, 1.045893440000000 ]- # 16 (Na) - [ 0.928711540000000, 0.021708730000000, 0.019505690000000 ] - [ 0.000979120000000, 1.068360810000000, -0.045251750000000 ] - [ 0.018929800000000, -0.000822950000000, 1.045893440000000 ]- # 17 (Zn) - [ 1.737886650000000, 0.189970360000000, 0.106706260000000 ] - [ 0.061489790000000, 1.923301000000000, -0.096517700000000 ] - [ 0.145922500000000, -0.341571620000000, 1.939183300000000 ]- # 18 (Zn) - [ 1.737886650000000, -0.189970360000000, 0.106706260000000 ] - [ -0.061489790000000, 1.923301000000000, 0.096517700000000 ] - [ 0.145922500000000, 0.341571620000000, 1.939183300000000 ]- # 19 (Zn) - [ 1.737886650000000, 0.189970360000000, 0.106706260000000 ] - [ 0.061489790000000, 1.923301000000000, -0.096517700000000 ] - [ 0.145922500000000, -0.341571620000000, 1.939183300000000 ]- # 20 (Zn) - [ 1.737886650000000, -0.189970360000000, 0.106706260000000 ] - [ -0.061489790000000, 1.923301000000000, 0.096517700000000 ] - [ 0.145922500000000, 0.341571620000000, 1.939183300000000 ]dielectric_constant: - [ 3.757039740000000, 0.000000000000000, 0.092228620000000 ] - [ 0.000000000000000, 3.891375210000000, 0.000000000000000 ] - 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