# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/85c063ec-8ce4-43b2-8e7b-fe8920a61bb9/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 Ba2LaTaO6 / P2_1/c (14) / materials id 557713](https://mdr.nims.go.jp/datasets/161492b2-1de1-4e7b-a132-6df32a4f9961) ## 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:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.141011510000000, 0.000000000000000, 0.009786380000000 ] # a - [ 0.000000000000000, 6.067892590000000, 0.000000000000000 ] # b - [ -6.049354760000000, 0.000000000000000, 8.571082130000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.258925570000000, 0.509149180000000, 0.252033410000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.258925570000000, 0.990850820000000, 0.752033410000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.741074430000000, 0.009149180000000, 0.247966590000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.741074430000000, 0.490850820000000, 0.747966590000000 ] mass: 137.327000 - symbol: La # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 138.905470 - symbol: La # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 138.905470 - symbol: Ta # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 180.947880 - symbol: Ta # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 180.947880 - symbol: O # 9 coordinates: [ 0.202100220000000, 0.994068040000000, 0.272654630000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.323715630000000, 0.742468860000000, 0.039314160000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.302240450000000, 0.278609570000000, 0.038611520000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.676284370000000, 0.242468860000000, 0.460685840000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.697759550000000, 0.778609570000000, 0.461388480000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.302240450000000, 0.221390430000000, 0.538611520000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.797899780000000, 0.005931960000000, 0.727345370000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.676284370000000, 0.257531140000000, 0.960685840000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.323715630000000, 0.757531140000000, 0.539314160000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.202100220000000, 0.505931960000000, 0.772654630000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.697759550000000, 0.721390430000000, 0.961388480000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.797899780000000, 0.494068040000000, 0.227345370000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.162656675232254, 0.000000000000000, 0.114800898840764 ] # a* - [ 0.000000000000000, 0.164801862453534, 0.000000000000000 ] # b* - [ -0.000185719843681, 0.000000000000000, 0.116540303736373 ] # c*unit_cell: lattice: - [ 6.141011510000000, 0.000000000000000, 0.009786380000000 ] # a - [ 0.000000000000000, 6.067892590000000, 0.000000000000000 ] # b - [ -6.049354760000000, 0.000000000000000, 8.571082130000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.258925570000000, 0.509149180000000, 0.252033410000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.258925570000000, 0.990850820000000, 0.752033410000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.741074430000000, 0.009149180000000, 0.247966590000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.741074430000000, 0.490850820000000, 0.747966590000000 ] mass: 137.327000 reduced_to: 4 - symbol: La # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 6 - symbol: Ta # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 7 - symbol: Ta # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.202100220000000, 0.994068040000000, 0.272654630000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.323715630000000, 0.742468860000000, 0.039314160000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.302240450000000, 0.278609570000000, 0.038611520000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.676284370000000, 0.242468860000000, 0.460685840000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.697759550000000, 0.778609570000000, 0.461388480000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.302240450000000, 0.221390430000000, 0.538611520000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.797899780000000, 0.005931960000000, 0.727345370000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.676284370000000, 0.257531140000000, 0.960685840000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.323715630000000, 0.757531140000000, 0.539314160000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.202100220000000, 0.505931960000000, 0.772654630000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.697759550000000, 0.721390430000000, 0.961388480000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.797899780000000, 0.494068040000000, 0.227345370000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 12.282023020000000, 0.000000000000000, 0.019572760000000 ] # a - [ 0.000000000000000, 12.135785179999999, 0.000000000000000 ] # b - [ -6.049354760000000, 0.000000000000000, 8.571082130000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.129462785000000, 0.254574590000000, 0.252033410000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.629462785000000, 0.254574590000000, 0.252033410000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.129462785000000, 0.754574590000000, 0.252033410000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.629462785000000, 0.754574590000000, 0.252033410000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.129462785000000, 0.495425410000000, 0.752033410000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.629462785000000, 0.495425410000000, 0.752033410000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.129462785000000, 0.995425410000000, 0.752033410000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 8 coordinates: [ 0.629462785000000, 0.995425410000000, 0.752033410000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 9 coordinates: [ 0.370537215000000, 0.004574590000000, 0.247966590000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.870537215000000, 0.004574590000000, 0.247966590000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.370537215000000, 0.504574590000000, 0.247966590000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 12 coordinates: [ 0.870537215000000, 0.504574590000000, 0.247966590000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 13 coordinates: [ 0.370537215000000, 0.245425410000000, 0.747966590000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.870537215000000, 0.245425410000000, 0.747966590000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 15 coordinates: [ 0.370537215000000, 0.745425410000000, 0.747966590000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 16 coordinates: [ 0.870537215000000, 0.745425410000000, 0.747966590000000 ] mass: 137.327000 reduced_to: 13 - symbol: La # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 21 - symbol: La # 22 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 21 - symbol: La # 23 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 21 - symbol: La # 24 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 21 - symbol: Ta # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 29 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 29 - symbol: Ta # 30 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 29 - symbol: Ta # 31 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 29 - symbol: Ta # 32 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.101050110000000, 0.497034020000000, 0.272654630000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.601050110000000, 0.497034020000000, 0.272654630000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.101050110000000, 0.997034020000000, 0.272654630000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.601050110000000, 0.997034020000000, 0.272654630000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.161857815000000, 0.371234430000000, 0.039314160000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.661857815000000, 0.371234430000000, 0.039314160000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.161857815000000, 0.871234430000000, 0.039314160000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.661857815000000, 0.871234430000000, 0.039314160000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.151120225000000, 0.139304785000000, 0.038611520000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.651120225000000, 0.139304785000000, 0.038611520000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.151120225000000, 0.639304785000000, 0.038611520000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.651120225000000, 0.639304785000000, 0.038611520000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.338142185000000, 0.121234430000000, 0.460685840000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.838142185000000, 0.121234430000000, 0.460685840000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.338142185000000, 0.621234430000000, 0.460685840000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.838142185000000, 0.621234430000000, 0.460685840000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.348879775000000, 0.389304785000000, 0.461388480000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.848879775000000, 0.389304785000000, 0.461388480000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.348879775000000, 0.889304785000000, 0.461388480000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.848879775000000, 0.889304785000000, 0.461388480000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.151120225000000, 0.110695215000000, 0.538611520000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.651120225000000, 0.110695215000000, 0.538611520000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.151120225000000, 0.610695215000000, 0.538611520000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.651120225000000, 0.610695215000000, 0.538611520000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.398949890000000, 0.002965980000000, 0.727345370000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.898949890000000, 0.002965980000000, 0.727345370000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.398949890000000, 0.502965980000000, 0.727345370000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.898949890000000, 0.502965980000000, 0.727345370000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.338142185000000, 0.128765570000000, 0.960685840000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.838142185000000, 0.128765570000000, 0.960685840000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.338142185000000, 0.628765570000000, 0.960685840000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.838142185000000, 0.628765570000000, 0.960685840000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.161857815000000, 0.378765570000000, 0.539314160000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.661857815000000, 0.378765570000000, 0.539314160000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.161857815000000, 0.878765570000000, 0.539314160000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.661857815000000, 0.878765570000000, 0.539314160000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.101050110000000, 0.252965980000000, 0.772654630000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.601050110000000, 0.252965980000000, 0.772654630000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.101050110000000, 0.752965980000000, 0.772654630000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.601050110000000, 0.752965980000000, 0.772654630000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.348879775000000, 0.360695215000000, 0.961388480000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.848879775000000, 0.360695215000000, 0.961388480000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.348879775000000, 0.860695215000000, 0.961388480000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.848879775000000, 0.860695215000000, 0.961388480000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.398949890000000, 0.247034020000000, 0.227345370000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.898949890000000, 0.247034020000000, 0.227345370000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.398949890000000, 0.747034020000000, 0.227345370000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.898949890000000, 0.747034020000000, 0.227345370000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Ba) - [ 2.814855300000000, -0.057570160000000, -0.011019700000000 ] - [ -0.055389740000000, 2.683094080000000, 0.006853580000000 ] - [ 0.029228120000000, 0.013070790000000, 2.585396860000000 ]- # 2 (Ba) - [ 2.814855300000000, 0.057570160000000, -0.011019700000000 ] - [ 0.055389740000000, 2.683094080000000, -0.006853580000000 ] - [ 0.029228120000000, -0.013070790000000, 2.585396860000000 ]- # 3 (Ba) - [ 2.814855300000000, 0.057570160000000, -0.011019700000000 ] - [ 0.055389740000000, 2.683094080000000, -0.006853580000000 ] - [ 0.029228120000000, -0.013070790000000, 2.585396860000000 ]- # 4 (Ba) - [ 2.814855300000000, -0.057570160000000, -0.011019700000000 ] - [ -0.055389740000000, 2.683094080000000, 0.006853580000000 ] - [ 0.029228120000000, 0.013070790000000, 2.585396860000000 ]- # 5 (La) - [ 4.946753890000000, 0.100186420000000, 0.479368200000000 ] - [ -0.029914520000000, 4.650198790000000, -0.028849020000000 ] - [ -0.215290850000000, -0.043589430000000, 4.813533650000000 ]- # 6 (La) - [ 4.946753890000000, -0.100186420000000, 0.479368200000000 ] - [ 0.029914520000000, 4.650198790000000, 0.028849020000000 ] - [ -0.215290850000000, 0.043589430000000, 4.813533650000000 ]- # 7 (Ta) - [ 6.848327080000000, -0.043692640000000, -0.178527320000000 ] - [ -0.013609840000000, 6.867662170000000, -0.051022070000000 ] - [ -0.001957100000000, -0.025295050000000, 6.973188800000000 ]- # 8 (Ta) - [ 6.848327080000000, 0.043692640000000, -0.178527320000000 ] - [ 0.013609840000000, 6.867662170000000, 0.051022070000000 ] - [ -0.001957100000000, 0.025295050000000, 6.973188800000000 ]- # 9 (O) - [ -2.073697560000000, 0.019070660000000, -0.339272410000000 ] - [ 0.024714900000000, -1.778771080000000, -0.027717780000000 ] - [ -0.258782470000000, -0.017859590000000, -4.683926310000000 ]- # 10 (O) - [ -3.263987100000000, 1.359871620000000, 0.099998600000000 ] - [ 1.418158280000000, -3.380166910000000, -0.142302260000000 ] - [ 0.165925780000000, -0.202250070000000, -1.902988300000000 ]- # 11 (O) - [ -3.374711130000000, -1.398697700000000, 0.099873070000000 ] - [ -1.401049360000000, -3.283086580000000, 0.084435220000000 ] - [ 0.172252540000000, 0.129297630000000, -1.891843480000000 ]- # 12 (O) - [ -3.263987100000000, -1.359871620000000, 0.099998600000000 ] - [ -1.418158280000000, -3.380166910000000, 0.142302260000000 ] - [ 0.165925780000000, 0.202250070000000, -1.902988300000000 ]- # 13 (O) - [ -3.374711130000000, 1.398697700000000, 0.099873070000000 ] - [ 1.401049360000000, -3.283086580000000, -0.084435220000000 ] - [ 0.172252540000000, -0.129297630000000, -1.891843480000000 ]- # 14 (O) - [ -3.374711130000000, 1.398697700000000, 0.099873070000000 ] - [ 1.401049360000000, -3.283086580000000, -0.084435220000000 ] - [ 0.172252540000000, -0.129297630000000, -1.891843480000000 ]- # 15 (O) - [ -2.073697560000000, 0.019070660000000, -0.339272410000000 ] - [ 0.024714900000000, -1.778771080000000, -0.027717780000000 ] - [ -0.258782470000000, -0.017859590000000, -4.683926310000000 ]- # 16 (O) - [ -3.263987100000000, 1.359871620000000, 0.099998600000000 ] - [ 1.418158280000000, -3.380166910000000, -0.142302260000000 ] - [ 0.165925780000000, -0.202250070000000, -1.902988300000000 ]- # 17 (O) - [ -3.263987100000000, -1.359871620000000, 0.099998600000000 ] - [ -1.418158280000000, -3.380166910000000, 0.142302260000000 ] - [ 0.165925780000000, 0.202250070000000, -1.902988300000000 ]- # 18 (O) - [ -2.073697560000000, -0.019070660000000, -0.339272410000000 ] - [ -0.024714900000000, -1.778771080000000, 0.027717780000000 ] - [ -0.258782470000000, 0.017859590000000, -4.683926310000000 ]- # 19 (O) - [ -3.374711130000000, -1.398697700000000, 0.099873070000000 ] - [ -1.401049360000000, -3.283086580000000, 0.084435220000000 ] - [ 0.172252540000000, 0.129297630000000, -1.891843480000000 ]- # 20 (O) - [ -2.073697560000000, -0.019070660000000, -0.339272410000000 ] - [ -0.024714900000000, -1.778771080000000, 0.027717780000000 ] - [ -0.258782470000000, 0.017859590000000, -4.683926310000000 ]dielectric_constant: - [ 4.790264920000000, 0.000000000000000, 0.014071260000000 ] - 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