# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c8bd682d-1de3-4784-8d21-a452c1c3badc/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 Rh2O3 / Pbcn (60) / materials id 1716](https://mdr.nims.go.jp/datasets/ecb74c47-59be-4914-9a22-0513aa1f4a11) ## 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: - [ 7.225396290000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.164536700000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.348201580000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.049470760000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.450529240000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.950529240000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.500000000000000, 0.549470760000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.848639000000000, 0.606888970000000, 0.612822860000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.151361000000000, 0.606888970000000, 0.887177140000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.651361000000000, 0.893111030000000, 0.112822860000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.348639000000000, 0.893111030000000, 0.387177140000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.151361000000000, 0.393111030000000, 0.387177140000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.848639000000000, 0.393111030000000, 0.112822860000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.348639000000000, 0.106888970000000, 0.887177140000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.651361000000000, 0.106888970000000, 0.612822860000000 ] mass: 15.999400 - symbol: Rh # 13 coordinates: [ 0.107395980000000, 0.749860270000000, 0.530217910000000 ] mass: 102.905500 - symbol: Rh # 14 coordinates: [ 0.892604020000000, 0.749860270000000, 0.969782090000000 ] mass: 102.905500 - symbol: Rh # 15 coordinates: [ 0.392604020000000, 0.750139730000000, 0.030217910000000 ] mass: 102.905500 - symbol: Rh # 16 coordinates: [ 0.607395980000000, 0.750139730000000, 0.469782090000000 ] mass: 102.905500 - symbol: Rh # 17 coordinates: [ 0.892604020000000, 0.250139730000000, 0.469782090000000 ] mass: 102.905500 - symbol: Rh # 18 coordinates: [ 0.107395980000000, 0.250139730000000, 0.030217910000000 ] mass: 102.905500 - symbol: Rh # 19 coordinates: [ 0.607395980000000, 0.249860270000000, 0.969782090000000 ] mass: 102.905500 - symbol: Rh # 20 coordinates: [ 0.392604020000000, 0.249860270000000, 0.530217910000000 ] mass: 102.905500 reciprocal_lattice: # without 2pi - [ 0.138400713243093, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.193628210638914, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.186978741365990 ] # c*unit_cell: lattice: - [ 7.225396290000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.164536700000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.348201580000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.049470760000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.450529240000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.950529240000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.500000000000000, 0.549470760000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.848639000000000, 0.606888970000000, 0.612822860000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.151361000000000, 0.606888970000000, 0.887177140000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.651361000000000, 0.893111030000000, 0.112822860000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.348639000000000, 0.893111030000000, 0.387177140000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.151361000000000, 0.393111030000000, 0.387177140000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.848639000000000, 0.393111030000000, 0.112822860000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.348639000000000, 0.106888970000000, 0.887177140000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.651361000000000, 0.106888970000000, 0.612822860000000 ] mass: 15.999400 reduced_to: 12 - symbol: Rh # 13 coordinates: [ 0.107395980000000, 0.749860270000000, 0.530217910000000 ] mass: 102.905500 reduced_to: 13 - symbol: Rh # 14 coordinates: [ 0.892604020000000, 0.749860270000000, 0.969782090000000 ] mass: 102.905500 reduced_to: 14 - symbol: Rh # 15 coordinates: [ 0.392604020000000, 0.750139730000000, 0.030217910000000 ] mass: 102.905500 reduced_to: 15 - symbol: Rh # 16 coordinates: [ 0.607395980000000, 0.750139730000000, 0.469782090000000 ] mass: 102.905500 reduced_to: 16 - symbol: Rh # 17 coordinates: [ 0.892604020000000, 0.250139730000000, 0.469782090000000 ] mass: 102.905500 reduced_to: 17 - symbol: Rh # 18 coordinates: [ 0.107395980000000, 0.250139730000000, 0.030217910000000 ] mass: 102.905500 reduced_to: 18 - symbol: Rh # 19 coordinates: [ 0.607395980000000, 0.249860270000000, 0.969782090000000 ] mass: 102.905500 reduced_to: 19 - symbol: Rh # 20 coordinates: [ 0.392604020000000, 0.249860270000000, 0.530217910000000 ] mass: 102.905500 reduced_to: 20supercell: lattice: - [ 7.225396290000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.329073400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.696403159999999 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.024735380000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.524735380000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.024735380000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.524735380000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.225264620000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.725264620000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.500000000000000, 0.225264620000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.725264620000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.475264620000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.975264620000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.475264620000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.975264620000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.500000000000000, 0.274735380000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.774735380000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.500000000000000, 0.274735380000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.500000000000000, 0.774735380000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.848639000000000, 0.303444485000000, 0.306411430000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.848639000000000, 0.803444485000000, 0.306411430000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.848639000000000, 0.303444485000000, 0.806411430000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.848639000000000, 0.803444485000000, 0.806411430000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.151361000000000, 0.303444485000000, 0.443588570000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.151361000000000, 0.803444485000000, 0.443588570000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.151361000000000, 0.303444485000000, 0.943588570000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.151361000000000, 0.803444485000000, 0.943588570000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.651361000000000, 0.446555515000000, 0.056411430000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.651361000000000, 0.946555515000000, 0.056411430000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.651361000000000, 0.446555515000000, 0.556411430000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.651361000000000, 0.946555515000000, 0.556411430000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.348639000000000, 0.446555515000000, 0.193588570000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.348639000000000, 0.946555515000000, 0.193588570000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.348639000000000, 0.446555515000000, 0.693588570000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.348639000000000, 0.946555515000000, 0.693588570000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.151361000000000, 0.196555515000000, 0.193588570000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.151361000000000, 0.696555515000000, 0.193588570000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.151361000000000, 0.196555515000000, 0.693588570000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.151361000000000, 0.696555515000000, 0.693588570000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.848639000000000, 0.196555515000000, 0.056411430000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.848639000000000, 0.696555515000000, 0.056411430000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.848639000000000, 0.196555515000000, 0.556411430000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.848639000000000, 0.696555515000000, 0.556411430000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.348639000000000, 0.053444485000000, 0.443588570000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.348639000000000, 0.553444485000000, 0.443588570000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.348639000000000, 0.053444485000000, 0.943588570000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.348639000000000, 0.553444485000000, 0.943588570000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.651361000000000, 0.053444485000000, 0.306411430000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.651361000000000, 0.553444485000000, 0.306411430000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.651361000000000, 0.053444485000000, 0.806411430000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.651361000000000, 0.553444485000000, 0.806411430000000 ] mass: 15.999400 reduced_to: 45 - symbol: Rh # 49 coordinates: [ 0.107395980000000, 0.374930135000000, 0.265108955000000 ] mass: 102.905500 reduced_to: 49 - symbol: Rh # 50 coordinates: [ 0.107395980000000, 0.874930135000000, 0.265108955000000 ] mass: 102.905500 reduced_to: 49 - symbol: Rh # 51 coordinates: [ 0.107395980000000, 0.374930135000000, 0.765108955000000 ] mass: 102.905500 reduced_to: 49 - symbol: Rh # 52 coordinates: [ 0.107395980000000, 0.874930135000000, 0.765108955000000 ] mass: 102.905500 reduced_to: 49 - symbol: Rh # 53 coordinates: [ 0.892604020000000, 0.374930135000000, 0.484891045000000 ] mass: 102.905500 reduced_to: 53 - symbol: Rh # 54 coordinates: [ 0.892604020000000, 0.874930135000000, 0.484891045000000 ] mass: 102.905500 reduced_to: 53 - symbol: Rh # 55 coordinates: [ 0.892604020000000, 0.374930135000000, 0.984891045000000 ] mass: 102.905500 reduced_to: 53 - symbol: Rh # 56 coordinates: [ 0.892604020000000, 0.874930135000000, 0.984891045000000 ] mass: 102.905500 reduced_to: 53 - symbol: Rh # 57 coordinates: [ 0.392604020000000, 0.375069865000000, 0.015108955000000 ] mass: 102.905500 reduced_to: 57 - symbol: Rh # 58 coordinates: [ 0.392604020000000, 0.875069865000000, 0.015108955000000 ] mass: 102.905500 reduced_to: 57 - symbol: Rh # 59 coordinates: [ 0.392604020000000, 0.375069865000000, 0.515108955000000 ] mass: 102.905500 reduced_to: 57 - symbol: Rh # 60 coordinates: [ 0.392604020000000, 0.875069865000000, 0.515108955000000 ] mass: 102.905500 reduced_to: 57 - symbol: Rh # 61 coordinates: [ 0.607395980000000, 0.375069865000000, 0.234891045000000 ] mass: 102.905500 reduced_to: 61 - symbol: Rh # 62 coordinates: [ 0.607395980000000, 0.875069865000000, 0.234891045000000 ] mass: 102.905500 reduced_to: 61 - symbol: Rh # 63 coordinates: [ 0.607395980000000, 0.375069865000000, 0.734891045000000 ] mass: 102.905500 reduced_to: 61 - symbol: Rh # 64 coordinates: [ 0.607395980000000, 0.875069865000000, 0.734891045000000 ] mass: 102.905500 reduced_to: 61 - symbol: Rh # 65 coordinates: [ 0.892604020000000, 0.125069865000000, 0.234891045000000 ] mass: 102.905500 reduced_to: 65 - symbol: Rh # 66 coordinates: [ 0.892604020000000, 0.625069865000000, 0.234891045000000 ] mass: 102.905500 reduced_to: 65 - symbol: Rh # 67 coordinates: [ 0.892604020000000, 0.125069865000000, 0.734891045000000 ] mass: 102.905500 reduced_to: 65 - symbol: Rh # 68 coordinates: [ 0.892604020000000, 0.625069865000000, 0.734891045000000 ] mass: 102.905500 reduced_to: 65 - symbol: Rh # 69 coordinates: [ 0.107395980000000, 0.125069865000000, 0.015108955000000 ] mass: 102.905500 reduced_to: 69 - symbol: Rh # 70 coordinates: [ 0.107395980000000, 0.625069865000000, 0.015108955000000 ] mass: 102.905500 reduced_to: 69 - symbol: Rh # 71 coordinates: [ 0.107395980000000, 0.125069865000000, 0.515108955000000 ] mass: 102.905500 reduced_to: 69 - symbol: Rh # 72 coordinates: [ 0.107395980000000, 0.625069865000000, 0.515108955000000 ] mass: 102.905500 reduced_to: 69 - symbol: Rh # 73 coordinates: [ 0.607395980000000, 0.124930135000000, 0.484891045000000 ] mass: 102.905500 reduced_to: 73 - symbol: Rh # 74 coordinates: [ 0.607395980000000, 0.624930135000000, 0.484891045000000 ] mass: 102.905500 reduced_to: 73 - symbol: Rh # 75 coordinates: [ 0.607395980000000, 0.124930135000000, 0.984891045000000 ] mass: 102.905500 reduced_to: 73 - symbol: Rh # 76 coordinates: [ 0.607395980000000, 0.624930135000000, 0.984891045000000 ] mass: 102.905500 reduced_to: 73 - symbol: Rh # 77 coordinates: [ 0.392604020000000, 0.124930135000000, 0.265108955000000 ] mass: 102.905500 reduced_to: 77 - symbol: Rh # 78 coordinates: [ 0.392604020000000, 0.624930135000000, 0.265108955000000 ] mass: 102.905500 reduced_to: 77 - symbol: Rh # 79 coordinates: [ 0.392604020000000, 0.124930135000000, 0.765108955000000 ] mass: 102.905500 reduced_to: 77 - symbol: Rh # 80 coordinates: [ 0.392604020000000, 0.624930135000000, 0.765108955000000 ] mass: 102.905500 reduced_to: 77born_effective_charge:- # 1 (O) - [ 0.322613690000000, 0.000000000000000, 0.308464220000000 ] - [ 0.000000000000000, -1.370787320000000, 0.000000000000000 ] - [ 0.099873420000000, 0.000000000000000, -1.415435130000000 ]- # 2 (O) - [ 0.322613690000000, 0.000000000000000, -0.308464220000000 ] - [ 0.000000000000000, -1.370787320000000, 0.000000000000000 ] - [ -0.099873420000000, 0.000000000000000, -1.415435130000000 ]- # 3 (O) - [ 0.322613690000000, 0.000000000000000, 0.308464220000000 ] - [ 0.000000000000000, -1.370787320000000, 0.000000000000000 ] - [ 0.099873420000000, 0.000000000000000, -1.415435130000000 ]- # 4 (O) - [ 0.322613690000000, 0.000000000000000, -0.308464220000000 ] - [ 0.000000000000000, -1.370787320000000, 0.000000000000000 ] - [ -0.099873420000000, 0.000000000000000, -1.415435130000000 ]- # 5 (O) - [ -1.284377510000000, -0.389796040000000, 0.102170550000000 ] - [ -0.345725960000000, -0.537224910000000, -0.541388370000000 ] - [ -0.225320760000000, -0.466449830000000, -0.498395900000000 ]- # 6 (O) - [ -1.284377510000000, 0.389796040000000, 0.102170550000000 ] - [ 0.345725960000000, -0.537224910000000, 0.541388370000000 ] - [ -0.225320760000000, 0.466449830000000, -0.498395900000000 ]- # 7 (O) - [ -1.284377510000000, -0.389796040000000, -0.102170550000000 ] - [ -0.345725960000000, -0.537224910000000, 0.541388370000000 ] - [ 0.225320760000000, 0.466449830000000, -0.498395900000000 ]- # 8 (O) - [ -1.284377510000000, 0.389796040000000, -0.102170550000000 ] - [ 0.345725960000000, -0.537224910000000, -0.541388370000000 ] - [ 0.225320760000000, -0.466449830000000, -0.498395900000000 ]- # 9 (O) - [ -1.284377510000000, -0.389796040000000, 0.102170550000000 ] - [ -0.345725960000000, -0.537224910000000, -0.541388370000000 ] - [ -0.225320760000000, -0.466449830000000, -0.498395900000000 ]- # 10 (O) - [ -1.284377510000000, 0.389796040000000, 0.102170550000000 ] - [ 0.345725960000000, -0.537224910000000, 0.541388370000000 ] - [ -0.225320760000000, 0.466449830000000, -0.498395900000000 ]- # 11 (O) - [ -1.284377510000000, -0.389796040000000, -0.102170550000000 ] - [ -0.345725960000000, -0.537224910000000, 0.541388370000000 ] - [ 0.225320760000000, 0.466449830000000, -0.498395900000000 ]- # 12 (O) - [ -1.284377510000000, 0.389796040000000, -0.102170550000000 ] - [ 0.345725960000000, -0.537224910000000, -0.541388370000000 ] - [ 0.225320760000000, -0.466449830000000, -0.498395900000000 ]- # 13 (Rh) - [ 1.123070660000000, 0.566058440000000, -1.303907030000000 ] - [ -0.757613990000000, 1.222618570000000, -0.775865620000000 ] - [ -0.905890960000000, -0.070206590000000, 1.206113460000000 ]- # 14 (Rh) - [ 1.123070660000000, -0.566058440000000, -1.303907030000000 ] - [ 0.757613990000000, 1.222618570000000, 0.775865620000000 ] - [ -0.905890960000000, 0.070206590000000, 1.206113460000000 ]- # 15 (Rh) - [ 1.123070660000000, 0.566058440000000, 1.303907030000000 ] - [ -0.757613990000000, 1.222618570000000, 0.775865620000000 ] - [ 0.905890960000000, 0.070206590000000, 1.206113460000000 ]- # 16 (Rh) - [ 1.123070660000000, -0.566058440000000, 1.303907030000000 ] - [ 0.757613990000000, 1.222618570000000, -0.775865620000000 ] - [ 0.905890960000000, -0.070206590000000, 1.206113460000000 ]- # 17 (Rh) - [ 1.123070660000000, 0.566058440000000, -1.303907030000000 ] - [ -0.757613990000000, 1.222618570000000, -0.775865620000000 ] - [ -0.905890960000000, -0.070206590000000, 1.206113460000000 ]- # 18 (Rh) - [ 1.123070660000000, -0.566058440000000, -1.303907030000000 ] - [ 0.757613990000000, 1.222618570000000, 0.775865620000000 ] - [ -0.905890960000000, 0.070206590000000, 1.206113460000000 ]- # 19 (Rh) - [ 1.123070660000000, 0.566058440000000, 1.303907030000000 ] - [ -0.757613990000000, 1.222618570000000, 0.775865620000000 ] - [ 0.905890960000000, 0.070206590000000, 1.206113460000000 ]- # 20 (Rh) - [ 1.123070660000000, -0.566058440000000, 1.303907030000000 ] - [ 0.757613990000000, 1.222618570000000, -0.775865620000000 ] - [ 0.905890960000000, -0.070206590000000, 1.206113460000000 ]dielectric_constant: - [ 17.977138310000001, 0.000000000000000, 0.000000000000000 ] - 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