# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9c0b07b7-079e-45eb-8121-ad29337b10bd/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 Na2SnO2 / P2_12_12_1 (19) / materials id 781712](https://mdr.nims.go.jp/datasets/c696f7f0-a19e-4831-a770-00922e39c583) ## 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_12_12_1" number: 19 Hall_symbol: "P 2ac 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.104163060000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.631979970000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.656029690000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.494508480000000, 0.624046560000000, 0.921447200000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.508974720000000, 0.130185120000000, 0.259273030000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.991025280000000, 0.869814880000000, 0.759273030000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.005491520000000, 0.375953440000000, 0.421447200000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.994508480000000, 0.875953440000000, 0.078552800000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.008974720000000, 0.369814880000000, 0.740726970000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.491025280000000, 0.630185120000000, 0.240726970000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.505491520000000, 0.124046560000000, 0.578552800000000 ] mass: 22.989769 - symbol: Sn # 9 coordinates: [ 0.485265940000000, 0.101758130000000, 0.928131330000000 ] mass: 118.710000 - symbol: Sn # 10 coordinates: [ 0.014734060000000, 0.898241870000000, 0.428131330000000 ] mass: 118.710000 - symbol: Sn # 11 coordinates: [ 0.985265940000000, 0.398241870000000, 0.071868670000000 ] mass: 118.710000 - symbol: Sn # 12 coordinates: [ 0.514734060000000, 0.601758130000000, 0.571868670000000 ] mass: 118.710000 - symbol: O # 13 coordinates: [ 0.500898720000000, 0.892708740000000, 0.080193520000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.578718000000000, 0.342702360000000, 0.057036890000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.921282000000000, 0.657297640000000, 0.557036890000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.999101280000000, 0.107291260000000, 0.580193520000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.000898720000000, 0.607291260000000, 0.919806480000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.078718000000000, 0.157297640000000, 0.942963110000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.421282000000000, 0.842702360000000, 0.442963110000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.499101280000000, 0.392708740000000, 0.419806480000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.195918505785354, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.150784532601657, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.103562233351004 ] # c*unit_cell: lattice: - [ 5.104163060000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.631979970000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.656029690000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.494508480000000, 0.624046560000000, 0.921447200000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.508974720000000, 0.130185120000000, 0.259273030000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.991025280000000, 0.869814880000000, 0.759273030000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.005491520000000, 0.375953440000000, 0.421447200000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.994508480000000, 0.875953440000000, 0.078552800000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.008974720000000, 0.369814880000000, 0.740726970000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.491025280000000, 0.630185120000000, 0.240726970000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.505491520000000, 0.124046560000000, 0.578552800000000 ] mass: 22.989769 reduced_to: 8 - symbol: Sn # 9 coordinates: [ 0.485265940000000, 0.101758130000000, 0.928131330000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 10 coordinates: [ 0.014734060000000, 0.898241870000000, 0.428131330000000 ] mass: 118.710000 reduced_to: 10 - symbol: Sn # 11 coordinates: [ 0.985265940000000, 0.398241870000000, 0.071868670000000 ] mass: 118.710000 reduced_to: 11 - symbol: Sn # 12 coordinates: [ 0.514734060000000, 0.601758130000000, 0.571868670000000 ] mass: 118.710000 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.500898720000000, 0.892708740000000, 0.080193520000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.578718000000000, 0.342702360000000, 0.057036890000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.921282000000000, 0.657297640000000, 0.557036890000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.999101280000000, 0.107291260000000, 0.580193520000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.000898720000000, 0.607291260000000, 0.919806480000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.078718000000000, 0.157297640000000, 0.942963110000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.421282000000000, 0.842702360000000, 0.442963110000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.499101280000000, 0.392708740000000, 0.419806480000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 10.208326120000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.263959939999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.656029690000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.247254240000000, 0.312023280000000, 0.921447200000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.747254240000000, 0.312023280000000, 0.921447200000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.247254240000000, 0.812023280000000, 0.921447200000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.747254240000000, 0.812023280000000, 0.921447200000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.254487360000000, 0.065092560000000, 0.259273030000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.754487360000000, 0.065092560000000, 0.259273030000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.254487360000000, 0.565092560000000, 0.259273030000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.754487360000000, 0.565092560000000, 0.259273030000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.495512640000000, 0.434907440000000, 0.759273030000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.995512640000000, 0.434907440000000, 0.759273030000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.495512640000000, 0.934907440000000, 0.759273030000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.995512640000000, 0.934907440000000, 0.759273030000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.002745760000000, 0.187976720000000, 0.421447200000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.502745760000000, 0.187976720000000, 0.421447200000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.002745760000000, 0.687976720000000, 0.421447200000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.502745760000000, 0.687976720000000, 0.421447200000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.497254240000000, 0.437976720000000, 0.078552800000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.997254240000000, 0.437976720000000, 0.078552800000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.497254240000000, 0.937976720000000, 0.078552800000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.997254240000000, 0.937976720000000, 0.078552800000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.004487360000000, 0.184907440000000, 0.740726970000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.504487360000000, 0.184907440000000, 0.740726970000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.004487360000000, 0.684907440000000, 0.740726970000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 24 coordinates: [ 0.504487360000000, 0.684907440000000, 0.740726970000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 25 coordinates: [ 0.245512640000000, 0.315092560000000, 0.240726970000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.745512640000000, 0.315092560000000, 0.240726970000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.245512640000000, 0.815092560000000, 0.240726970000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.745512640000000, 0.815092560000000, 0.240726970000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 29 coordinates: [ 0.252745760000000, 0.062023280000000, 0.578552800000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 30 coordinates: [ 0.752745760000000, 0.062023280000000, 0.578552800000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 31 coordinates: [ 0.252745760000000, 0.562023280000000, 0.578552800000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 32 coordinates: [ 0.752745760000000, 0.562023280000000, 0.578552800000000 ] mass: 22.989769 reduced_to: 29 - symbol: Sn # 33 coordinates: [ 0.242632970000000, 0.050879065000000, 0.928131330000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 34 coordinates: [ 0.742632970000000, 0.050879065000000, 0.928131330000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 35 coordinates: [ 0.242632970000000, 0.550879065000000, 0.928131330000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 36 coordinates: [ 0.742632970000000, 0.550879065000000, 0.928131330000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 37 coordinates: [ 0.007367030000000, 0.449120935000000, 0.428131330000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 38 coordinates: [ 0.507367030000000, 0.449120935000000, 0.428131330000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 39 coordinates: [ 0.007367030000000, 0.949120935000000, 0.428131330000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 40 coordinates: [ 0.507367030000000, 0.949120935000000, 0.428131330000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 41 coordinates: [ 0.492632970000000, 0.199120935000000, 0.071868670000000 ] mass: 118.710000 reduced_to: 41 - symbol: Sn # 42 coordinates: [ 0.992632970000000, 0.199120935000000, 0.071868670000000 ] mass: 118.710000 reduced_to: 41 - symbol: Sn # 43 coordinates: [ 0.492632970000000, 0.699120935000000, 0.071868670000000 ] mass: 118.710000 reduced_to: 41 - symbol: Sn # 44 coordinates: [ 0.992632970000000, 0.699120935000000, 0.071868670000000 ] mass: 118.710000 reduced_to: 41 - symbol: Sn # 45 coordinates: [ 0.257367030000000, 0.300879065000000, 0.571868670000000 ] mass: 118.710000 reduced_to: 45 - symbol: Sn # 46 coordinates: [ 0.757367030000000, 0.300879065000000, 0.571868670000000 ] mass: 118.710000 reduced_to: 45 - symbol: Sn # 47 coordinates: [ 0.257367030000000, 0.800879065000000, 0.571868670000000 ] mass: 118.710000 reduced_to: 45 - symbol: Sn # 48 coordinates: [ 0.757367030000000, 0.800879065000000, 0.571868670000000 ] mass: 118.710000 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.250449360000000, 0.446354370000000, 0.080193520000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.750449360000000, 0.446354370000000, 0.080193520000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.250449360000000, 0.946354370000000, 0.080193520000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.750449360000000, 0.946354370000000, 0.080193520000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.289359000000000, 0.171351180000000, 0.057036890000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.789359000000000, 0.171351180000000, 0.057036890000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.289359000000000, 0.671351180000000, 0.057036890000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.789359000000000, 0.671351180000000, 0.057036890000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.460641000000000, 0.328648820000000, 0.557036890000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.960641000000000, 0.328648820000000, 0.557036890000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.460641000000000, 0.828648820000000, 0.557036890000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.960641000000000, 0.828648820000000, 0.557036890000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.499550640000000, 0.053645630000000, 0.580193520000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.999550640000000, 0.053645630000000, 0.580193520000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.499550640000000, 0.553645630000000, 0.580193520000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.999550640000000, 0.553645630000000, 0.580193520000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.000449360000000, 0.303645630000000, 0.919806480000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.500449360000000, 0.303645630000000, 0.919806480000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.000449360000000, 0.803645630000000, 0.919806480000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.500449360000000, 0.803645630000000, 0.919806480000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.039359000000000, 0.078648820000000, 0.942963110000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.539359000000000, 0.078648820000000, 0.942963110000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.039359000000000, 0.578648820000000, 0.942963110000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.539359000000000, 0.578648820000000, 0.942963110000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.210641000000000, 0.421351180000000, 0.442963110000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.710641000000000, 0.421351180000000, 0.442963110000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.210641000000000, 0.921351180000000, 0.442963110000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.710641000000000, 0.921351180000000, 0.442963110000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.249550640000000, 0.196354370000000, 0.419806480000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.749550640000000, 0.196354370000000, 0.419806480000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.249550640000000, 0.696354370000000, 0.419806480000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.749550640000000, 0.696354370000000, 0.419806480000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Na) - [ 1.008009570000000, 0.001096160000000, -0.020300240000000 ] - [ -0.004646670000000, 1.226522220000000, -0.027184800000000 ] - [ -0.014575630000000, 0.016734990000000, 0.908999300000000 ]- # 2 (Na) - [ 1.148436190000000, -0.004425480000000, 0.014413310000000 ] - [ 0.000671430000000, 1.115875440000000, -0.151207590000000 ] - [ -0.035276690000000, -0.127842970000000, 1.251353660000000 ]- # 3 (Na) - [ 1.148436190000000, -0.004425480000000, -0.014413310000000 ] - [ 0.000671430000000, 1.115875440000000, 0.151207590000000 ] - [ 0.035276690000000, 0.127842970000000, 1.251353660000000 ]- # 4 (Na) - [ 1.008009570000000, 0.001096160000000, 0.020300240000000 ] - [ -0.004646670000000, 1.226522220000000, 0.027184800000000 ] - [ 0.014575630000000, -0.016734990000000, 0.908999300000000 ]- # 5 (Na) - [ 1.008009570000000, -0.001096160000000, 0.020300240000000 ] - [ 0.004646670000000, 1.226522220000000, -0.027184800000000 ] - [ 0.014575630000000, 0.016734990000000, 0.908999300000000 ]- # 6 (Na) - [ 1.148436190000000, 0.004425480000000, -0.014413310000000 ] - [ -0.000671430000000, 1.115875440000000, -0.151207590000000 ] - [ 0.035276690000000, -0.127842970000000, 1.251353660000000 ]- # 7 (Na) - [ 1.148436190000000, 0.004425480000000, 0.014413310000000 ] - [ -0.000671430000000, 1.115875440000000, 0.151207590000000 ] - [ -0.035276690000000, 0.127842970000000, 1.251353660000000 ]- # 8 (Na) - [ 1.008009570000000, -0.001096160000000, -0.020300240000000 ] - [ 0.004646670000000, 1.226522220000000, 0.027184800000000 ] - [ -0.014575630000000, -0.016734990000000, 0.908999300000000 ]- # 9 (Sn) - [ 2.537653780000000, 0.113779470000000, 0.228599550000000 ] - [ -0.321693260000000, 1.611982360000000, -0.028161730000000 ] - [ -0.178138980000000, -0.076818610000000, 1.607546120000000 ]- # 10 (Sn) - [ 2.537653780000000, 0.113779470000000, -0.228599550000000 ] - [ -0.321693260000000, 1.611982360000000, 0.028161730000000 ] - [ 0.178138980000000, 0.076818610000000, 1.607546120000000 ]- # 11 (Sn) - [ 2.537653780000000, -0.113779470000000, -0.228599550000000 ] - [ 0.321693260000000, 1.611982360000000, -0.028161730000000 ] - [ 0.178138980000000, -0.076818610000000, 1.607546120000000 ]- # 12 (Sn) - [ 2.537653780000000, -0.113779470000000, 0.228599550000000 ] - [ 0.321693260000000, 1.611982360000000, 0.028161730000000 ] - [ -0.178138980000000, 0.076818610000000, 1.607546120000000 ]- # 13 (O) - [ -1.492737980000000, 0.084034010000000, -0.128258020000000 ] - [ 0.002750280000000, -2.153124540000000, 1.067610020000000 ] - [ 0.087752480000000, 0.553728580000000, -2.224226780000000 ]- # 14 (O) - [ -3.201361570000000, -0.675108610000000, -0.653633480000000 ] - [ -0.568106860000000, -1.801255490000000, -1.022785390000000 ] - [ -0.125862300000000, -0.486988000000000, -1.543672300000000 ]- # 15 (O) - [ -3.201361570000001, -0.675108610000000, 0.653633480000000 ] - [ -0.568106860000000, -1.801255490000000, 1.022785390000000 ] - [ 0.125862300000000, 0.486988000000000, -1.543672300000000 ]- # 16 (O) - [ -1.492737980000000, 0.084034010000000, 0.128258020000000 ] - [ 0.002750280000000, -2.153124540000000, -1.067610020000000 ] - [ -0.087752480000000, -0.553728580000000, -2.224226780000000 ]- # 17 (O) - [ -1.492737980000000, -0.084034010000000, 0.128258020000000 ] - [ -0.002750280000000, -2.153124540000000, 1.067610020000000 ] - [ -0.087752480000000, 0.553728580000000, -2.224226780000000 ]- # 18 (O) - [ -3.201361570000001, 0.675108610000000, 0.653633480000000 ] - [ 0.568106860000000, -1.801255490000000, -1.022785390000000 ] - [ 0.125862300000000, -0.486988000000000, -1.543672300000000 ]- # 19 (O) - [ -3.201361570000001, 0.675108610000000, -0.653633480000000 ] - [ 0.568106860000000, -1.801255490000000, 1.022785390000000 ] - [ -0.125862300000000, 0.486988000000000, -1.543672300000000 ]- # 20 (O) - [ -1.492737980000000, -0.084034010000000, -0.128258020000000 ] - [ -0.002750280000000, -2.153124540000000, -1.067610020000000 ] - [ 0.087752480000000, -0.553728580000000, -2.224226780000000 ]dielectric_constant: - [ 4.414015420000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.576508880000000, 0.000000000000000 ] - 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