# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c57ab031-db79-47f6-8ed5-5c72d9c036cb/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 Ca3N2 / Pbcn (60) / materials id 568293](https://mdr.nims.go.jp/datasets/7e301586-fed8-4e01-a700-fd05aa38c299) ## 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: "Pbcn" number: 60 Hall_symbol: "-P 2n 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.841333779999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.135040270000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.279842330000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.847306050000000, 0.606593080000000, 0.605053320000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.000000000000000, 0.955147030000000, 0.250000000000000 ] mass: 40.078000 - symbol: Ca # 3 coordinates: [ 0.500000000000000, 0.455147030000000, 0.250000000000000 ] mass: 40.078000 - symbol: Ca # 4 coordinates: [ 0.652693950000000, 0.106593080000000, 0.605053320000000 ] mass: 40.078000 - symbol: Ca # 5 coordinates: [ 0.347306050000000, 0.893406920000000, 0.394946680000000 ] mass: 40.078000 - symbol: Ca # 6 coordinates: [ 0.500000000000000, 0.544852970000000, 0.750000000000000 ] mass: 40.078000 - symbol: Ca # 7 coordinates: [ 0.847306050000000, 0.393406920000000, 0.105053320000000 ] mass: 40.078000 - symbol: Ca # 8 coordinates: [ 0.000000000000000, 0.044852970000000, 0.750000000000000 ] mass: 40.078000 - symbol: Ca # 9 coordinates: [ 0.152693950000000, 0.393406920000000, 0.394946680000000 ] mass: 40.078000 - symbol: Ca # 10 coordinates: [ 0.152693950000000, 0.606593080000000, 0.894946680000000 ] mass: 40.078000 - symbol: Ca # 11 coordinates: [ 0.347306050000000, 0.106593080000000, 0.894946680000000 ] mass: 40.078000 - symbol: Ca # 12 coordinates: [ 0.652693950000000, 0.893406920000000, 0.105053320000000 ] mass: 40.078000 - symbol: N # 13 coordinates: [ 0.112053410000000, 0.752722860000000, 0.531807990000000 ] mass: 14.006700 - symbol: N # 14 coordinates: [ 0.387946590000000, 0.747277140000000, 0.031807990000000 ] mass: 14.006700 - symbol: N # 15 coordinates: [ 0.387946590000000, 0.252722860000000, 0.531807990000000 ] mass: 14.006700 - symbol: N # 16 coordinates: [ 0.612053410000000, 0.747277140000000, 0.468192010000000 ] mass: 14.006700 - symbol: N # 17 coordinates: [ 0.887946590000000, 0.752722860000000, 0.968192010000000 ] mass: 14.006700 - symbol: N # 18 coordinates: [ 0.612053410000000, 0.252722860000000, 0.968192010000000 ] mass: 14.006700 - symbol: N # 19 coordinates: [ 0.887946590000000, 0.247277140000000, 0.468192010000000 ] mass: 14.006700 - symbol: N # 20 coordinates: [ 0.112053410000000, 0.247277140000000, 0.031807990000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.113105106636976, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.162998115088167, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.159239666770424 ] # c*unit_cell: lattice: - [ 8.841333779999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.135040270000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.279842330000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.847306050000000, 0.606593080000000, 0.605053320000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.000000000000000, 0.955147030000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.500000000000000, 0.455147030000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.652693950000000, 0.106593080000000, 0.605053320000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.347306050000000, 0.893406920000000, 0.394946680000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.500000000000000, 0.544852970000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 6 - symbol: Ca # 7 coordinates: [ 0.847306050000000, 0.393406920000000, 0.105053320000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 8 coordinates: [ 0.000000000000000, 0.044852970000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 8 - symbol: Ca # 9 coordinates: [ 0.152693950000000, 0.393406920000000, 0.394946680000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.152693950000000, 0.606593080000000, 0.894946680000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 11 coordinates: [ 0.347306050000000, 0.106593080000000, 0.894946680000000 ] mass: 40.078000 reduced_to: 11 - symbol: Ca # 12 coordinates: [ 0.652693950000000, 0.893406920000000, 0.105053320000000 ] mass: 40.078000 reduced_to: 12 - symbol: N # 13 coordinates: [ 0.112053410000000, 0.752722860000000, 0.531807990000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 14 coordinates: [ 0.387946590000000, 0.747277140000000, 0.031807990000000 ] mass: 14.006700 reduced_to: 14 - symbol: N # 15 coordinates: [ 0.387946590000000, 0.252722860000000, 0.531807990000000 ] mass: 14.006700 reduced_to: 15 - symbol: N # 16 coordinates: [ 0.612053410000000, 0.747277140000000, 0.468192010000000 ] mass: 14.006700 reduced_to: 16 - symbol: N # 17 coordinates: [ 0.887946590000000, 0.752722860000000, 0.968192010000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 18 coordinates: [ 0.612053410000000, 0.252722860000000, 0.968192010000000 ] mass: 14.006700 reduced_to: 18 - symbol: N # 19 coordinates: [ 0.887946590000000, 0.247277140000000, 0.468192010000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 20 coordinates: [ 0.112053410000000, 0.247277140000000, 0.031807990000000 ] mass: 14.006700 reduced_to: 20supercell: lattice: - [ 8.841333779999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.270080540000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.559684660000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.847306050000000, 0.303296540000000, 0.302526660000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.847306050000000, 0.803296540000000, 0.302526660000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.847306050000000, 0.303296540000000, 0.802526660000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.847306050000000, 0.803296540000000, 0.802526660000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 5 coordinates: [ 0.000000000000000, 0.477573515000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.000000000000000, 0.977573515000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 7 coordinates: [ 0.000000000000000, 0.477573515000000, 0.625000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 8 coordinates: [ 0.000000000000000, 0.977573515000000, 0.625000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 9 coordinates: [ 0.500000000000000, 0.227573515000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.500000000000000, 0.727573515000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 11 coordinates: [ 0.500000000000000, 0.227573515000000, 0.625000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 12 coordinates: [ 0.500000000000000, 0.727573515000000, 0.625000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 13 coordinates: [ 0.652693950000000, 0.053296540000000, 0.302526660000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.652693950000000, 0.553296540000000, 0.302526660000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 15 coordinates: [ 0.652693950000000, 0.053296540000000, 0.802526660000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 16 coordinates: [ 0.652693950000000, 0.553296540000000, 0.802526660000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 17 coordinates: [ 0.347306050000000, 0.446703460000000, 0.197473340000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 18 coordinates: [ 0.347306050000000, 0.946703460000000, 0.197473340000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 19 coordinates: [ 0.347306050000000, 0.446703460000000, 0.697473340000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 20 coordinates: [ 0.347306050000000, 0.946703460000000, 0.697473340000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 21 coordinates: [ 0.500000000000000, 0.272426485000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 22 coordinates: [ 0.500000000000000, 0.772426485000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 23 coordinates: [ 0.500000000000000, 0.272426485000000, 0.875000000000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 24 coordinates: [ 0.500000000000000, 0.772426485000000, 0.875000000000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 25 coordinates: [ 0.847306050000000, 0.196703460000000, 0.052526660000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 26 coordinates: [ 0.847306050000000, 0.696703460000000, 0.052526660000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 27 coordinates: [ 0.847306050000000, 0.196703460000000, 0.552526660000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 28 coordinates: [ 0.847306050000000, 0.696703460000000, 0.552526660000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 29 coordinates: [ 0.000000000000000, 0.022426485000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 29 - symbol: Ca # 30 coordinates: [ 0.000000000000000, 0.522426485000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 29 - symbol: Ca # 31 coordinates: [ 0.000000000000000, 0.022426485000000, 0.875000000000000 ] mass: 40.078000 reduced_to: 29 - symbol: Ca # 32 coordinates: [ 0.000000000000000, 0.522426485000000, 0.875000000000000 ] mass: 40.078000 reduced_to: 29 - symbol: Ca # 33 coordinates: [ 0.152693950000000, 0.196703460000000, 0.197473340000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 34 coordinates: [ 0.152693950000000, 0.696703460000000, 0.197473340000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 35 coordinates: [ 0.152693950000000, 0.196703460000000, 0.697473340000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 36 coordinates: [ 0.152693950000000, 0.696703460000000, 0.697473340000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 37 coordinates: [ 0.152693950000000, 0.303296540000000, 0.447473340000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 38 coordinates: [ 0.152693950000000, 0.803296540000000, 0.447473340000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 39 coordinates: [ 0.152693950000000, 0.303296540000000, 0.947473340000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 40 coordinates: [ 0.152693950000000, 0.803296540000000, 0.947473340000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 41 coordinates: [ 0.347306050000000, 0.053296540000000, 0.447473340000000 ] mass: 40.078000 reduced_to: 41 - symbol: Ca # 42 coordinates: [ 0.347306050000000, 0.553296540000000, 0.447473340000000 ] mass: 40.078000 reduced_to: 41 - symbol: Ca # 43 coordinates: [ 0.347306050000000, 0.053296540000000, 0.947473340000000 ] mass: 40.078000 reduced_to: 41 - symbol: Ca # 44 coordinates: [ 0.347306050000000, 0.553296540000000, 0.947473340000000 ] mass: 40.078000 reduced_to: 41 - symbol: Ca # 45 coordinates: [ 0.652693950000000, 0.446703460000000, 0.052526660000000 ] mass: 40.078000 reduced_to: 45 - symbol: Ca # 46 coordinates: [ 0.652693950000000, 0.946703460000000, 0.052526660000000 ] mass: 40.078000 reduced_to: 45 - symbol: Ca # 47 coordinates: [ 0.652693950000000, 0.446703460000000, 0.552526660000000 ] mass: 40.078000 reduced_to: 45 - symbol: Ca # 48 coordinates: [ 0.652693950000000, 0.946703460000000, 0.552526660000000 ] mass: 40.078000 reduced_to: 45 - symbol: N # 49 coordinates: [ 0.112053410000000, 0.376361430000000, 0.265903995000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 50 coordinates: [ 0.112053410000000, 0.876361430000000, 0.265903995000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 51 coordinates: [ 0.112053410000000, 0.376361430000000, 0.765903995000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 52 coordinates: [ 0.112053410000000, 0.876361430000000, 0.765903995000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 53 coordinates: [ 0.387946590000000, 0.373638570000000, 0.015903995000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 54 coordinates: [ 0.387946590000000, 0.873638570000000, 0.015903995000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 55 coordinates: [ 0.387946590000000, 0.373638570000000, 0.515903995000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 56 coordinates: [ 0.387946590000000, 0.873638570000000, 0.515903995000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 57 coordinates: [ 0.387946590000000, 0.126361430000000, 0.265903995000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 58 coordinates: [ 0.387946590000000, 0.626361430000000, 0.265903995000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 59 coordinates: [ 0.387946590000000, 0.126361430000000, 0.765903995000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 60 coordinates: [ 0.387946590000000, 0.626361430000000, 0.765903995000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 61 coordinates: [ 0.612053410000000, 0.373638570000000, 0.234096005000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 62 coordinates: [ 0.612053410000000, 0.873638570000000, 0.234096005000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 63 coordinates: [ 0.612053410000000, 0.373638570000000, 0.734096005000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 64 coordinates: [ 0.612053410000000, 0.873638570000000, 0.734096005000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 65 coordinates: [ 0.887946590000000, 0.376361430000000, 0.484096005000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 66 coordinates: [ 0.887946590000000, 0.876361430000000, 0.484096005000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 67 coordinates: [ 0.887946590000000, 0.376361430000000, 0.984096005000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 68 coordinates: [ 0.887946590000000, 0.876361430000000, 0.984096005000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 69 coordinates: [ 0.612053410000000, 0.126361430000000, 0.484096005000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 70 coordinates: [ 0.612053410000000, 0.626361430000000, 0.484096005000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 71 coordinates: [ 0.612053410000000, 0.126361430000000, 0.984096005000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 72 coordinates: [ 0.612053410000000, 0.626361430000000, 0.984096005000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 73 coordinates: [ 0.887946590000000, 0.123638570000000, 0.234096005000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 74 coordinates: [ 0.887946590000000, 0.623638570000000, 0.234096005000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 75 coordinates: [ 0.887946590000000, 0.123638570000000, 0.734096005000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 76 coordinates: [ 0.887946590000000, 0.623638570000000, 0.734096005000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 77 coordinates: [ 0.112053410000000, 0.123638570000000, 0.015903995000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 78 coordinates: [ 0.112053410000000, 0.623638570000000, 0.015903995000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 79 coordinates: [ 0.112053410000000, 0.123638570000000, 0.515903995000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 80 coordinates: [ 0.112053410000000, 0.623638570000000, 0.515903995000000 ] mass: 14.006700 reduced_to: 77born_effective_charge:- # 1 (Ca) - [ 2.144711950000000, 0.174769580000000, 0.023260860000000 ] - [ 0.114358320000000, 2.006967610000000, 0.090052050000000 ] - [ -0.098420210000000, 0.091708510000000, 1.989227960000000 ]- # 2 (Ca) - [ 1.808556050000000, 0.000000000000000, 0.017645000000000 ] - [ 0.000000000000000, 2.036630320000000, 0.000000000000000 ] - [ -0.183860860000000, 0.000000000000000, 2.228563950000000 ]- # 3 (Ca) - [ 1.808556050000000, 0.000000000000000, -0.017645000000000 ] - [ 0.000000000000000, 2.036630320000000, 0.000000000000000 ] - [ 0.183860860000000, 0.000000000000000, 2.228563950000000 ]- # 4 (Ca) - [ 2.144711950000000, -0.174769580000000, -0.023260860000000 ] - [ -0.114358320000000, 2.006967610000000, 0.090052050000000 ] - [ 0.098420210000000, 0.091708510000000, 1.989227960000000 ]- # 5 (Ca) - [ 2.144711950000000, -0.174769580000000, -0.023260860000000 ] - [ -0.114358320000000, 2.006967610000000, 0.090052050000000 ] - [ 0.098420210000000, 0.091708510000000, 1.989227960000000 ]- # 6 (Ca) - [ 1.808556050000000, 0.000000000000000, -0.017645000000000 ] - [ 0.000000000000000, 2.036630320000000, 0.000000000000000 ] - [ 0.183860860000000, 0.000000000000000, 2.228563950000000 ]- # 7 (Ca) - [ 2.144711950000000, -0.174769580000000, 0.023260860000000 ] - [ -0.114358320000000, 2.006967610000000, -0.090052050000000 ] - [ -0.098420210000000, -0.091708510000000, 1.989227960000000 ]- # 8 (Ca) - [ 1.808556050000000, 0.000000000000000, 0.017645000000000 ] - [ 0.000000000000000, 2.036630320000000, 0.000000000000000 ] - [ -0.183860860000000, 0.000000000000000, 2.228563950000000 ]- # 9 (Ca) - [ 2.144711950000000, 0.174769580000000, 0.023260860000000 ] - [ 0.114358320000000, 2.006967610000000, 0.090052050000000 ] - [ -0.098420210000000, 0.091708510000000, 1.989227960000000 ]- # 10 (Ca) - [ 2.144711950000000, -0.174769580000000, 0.023260860000000 ] - [ -0.114358320000000, 2.006967610000000, -0.090052050000000 ] - [ -0.098420210000000, -0.091708510000000, 1.989227960000000 ]- # 11 (Ca) - [ 2.144711950000000, 0.174769580000000, -0.023260860000000 ] - [ 0.114358320000000, 2.006967610000000, -0.090052050000000 ] - [ 0.098420210000000, -0.091708510000000, 1.989227960000000 ]- # 12 (Ca) - [ 2.144711950000000, 0.174769580000000, -0.023260860000000 ] - [ 0.114358320000000, 2.006967610000000, -0.090052050000000 ] - [ 0.098420210000000, -0.091708510000000, 1.989227960000000 ]- # 13 (N) - [ -3.048989970000000, -0.140845560000000, 0.131108400000000 ] - [ 0.237228000000000, -3.025282770000000, 0.182865060000000 ] - [ 0.133664720000000, -0.150569010000000, -3.103509940000000 ]- # 14 (N) - [ -3.048989970000000, -0.140845560000000, -0.131108400000000 ] - [ 0.237228000000000, -3.025282770000000, -0.182865060000000 ] - [ -0.133664720000000, 0.150569010000000, -3.103509940000001 ]- # 15 (N) - [ -3.048989970000000, 0.140845560000000, -0.131108400000000 ] - [ -0.237228000000000, -3.025282770000000, 0.182865060000000 ] - [ -0.133664720000000, -0.150569010000000, -3.103509940000001 ]- # 16 (N) - [ -3.048989970000000, 0.140845560000000, -0.131108400000000 ] - [ -0.237228000000000, -3.025282770000000, 0.182865060000000 ] - [ -0.133664720000000, -0.150569010000000, -3.103509940000001 ]- # 17 (N) - [ -3.048989970000000, 0.140845560000000, 0.131108400000000 ] - [ -0.237228000000000, -3.025282770000000, -0.182865060000000 ] - [ 0.133664720000000, 0.150569010000000, -3.103509940000001 ]- # 18 (N) - [ -3.048989970000000, -0.140845560000000, -0.131108400000000 ] - [ 0.237228000000000, -3.025282770000000, -0.182865060000000 ] - [ -0.133664720000000, 0.150569010000000, -3.103509940000001 ]- # 19 (N) - [ -3.048989970000000, -0.140845560000000, 0.131108400000000 ] - [ 0.237228000000000, -3.025282770000000, 0.182865060000000 ] - [ 0.133664720000000, -0.150569010000000, -3.103509940000001 ]- # 20 (N) - [ -3.048989970000000, 0.140845560000000, 0.131108400000000 ] - [ -0.237228000000000, -3.025282770000000, -0.182865060000000 ] - [ 0.133664720000000, 0.150569010000000, -3.103509940000001 ]dielectric_constant: - [ 6.679739180000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.530653370000000, 0.000000000000000 ] - 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