# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ed046008-bc8d-4b3e-8fd6-8139c0a3ac3f/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 Pr(CdP)3 / P6_3/mmc (194) / materials id 10334](https://mdr.nims.go.jp/datasets/d7c87d55-5da0-44f5-b06f-2f07fb3b8f96) ## 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: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.256950560000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.128475280000000, 3.686627320000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.716853910000001 ] # c points: - symbol: P # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 30.973762 - symbol: P # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 30.973762 - symbol: P # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.921273590000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.421273590000000 ] mass: 30.973762 - symbol: P # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.078726410000000 ] mass: 30.973762 - symbol: P # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.578726410000000 ] mass: 30.973762 - symbol: Cd # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 112.411000 - symbol: Cd # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 112.411000 - symbol: Cd # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.374025390000000 ] mass: 112.411000 - symbol: Cd # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.874025390000000 ] mass: 112.411000 - symbol: Cd # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.625974610000000 ] mass: 112.411000 - symbol: Cd # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.125974610000000 ] mass: 112.411000 - symbol: Pr # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 140.907650 - symbol: Pr # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 140.907650 reciprocal_lattice: # without 2pi - [ 0.234909939851404, 0.135625317288649, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.271250634577297, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.048269877479674 ] # c*unit_cell: lattice: - [ 4.256950560000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.128475280000000, 3.686627320000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.716853910000001 ] # c points: - symbol: P # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.921273590000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.421273590000000 ] mass: 30.973762 reduced_to: 4 - symbol: P # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.078726410000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.578726410000000 ] mass: 30.973762 reduced_to: 6 - symbol: Cd # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 8 - symbol: Cd # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.374025390000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.874025390000000 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.625974610000000 ] mass: 112.411000 reduced_to: 11 - symbol: Cd # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.125974610000000 ] mass: 112.411000 reduced_to: 12 - symbol: Pr # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 140.907650 reduced_to: 13 - symbol: Pr # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 140.907650 reduced_to: 14supercell: lattice: - [ 12.770851680000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.385425840000000, 11.059881960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.716853910000001 ] # c points: - symbol: P # 1 coordinates: [ 0.222222223333333, 0.111111110000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.555555556666667, 0.111111110000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 3 coordinates: [ 0.888888890000000, 0.111111110000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 4 coordinates: [ 0.222222223333333, 0.444444443333333, 0.250000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 5 coordinates: [ 0.555555556666667, 0.444444443333333, 0.250000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 6 coordinates: [ 0.888888890000000, 0.444444443333333, 0.250000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 7 coordinates: [ 0.222222223333333, 0.777777776666667, 0.250000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 8 coordinates: [ 0.555555556666667, 0.777777776666667, 0.250000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 9 coordinates: [ 0.888888890000000, 0.777777776666667, 0.250000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 10 coordinates: [ 0.111111110000000, 0.222222223333333, 0.750000000000000 ] mass: 30.973762 reduced_to: 10 - symbol: P # 11 coordinates: [ 0.444444443333333, 0.222222223333333, 0.750000000000000 ] mass: 30.973762 reduced_to: 10 - symbol: P # 12 coordinates: [ 0.777777776666667, 0.222222223333333, 0.750000000000000 ] mass: 30.973762 reduced_to: 10 - symbol: P # 13 coordinates: [ 0.111111110000000, 0.555555556666667, 0.750000000000000 ] mass: 30.973762 reduced_to: 10 - symbol: P # 14 coordinates: [ 0.444444443333333, 0.555555556666667, 0.750000000000000 ] mass: 30.973762 reduced_to: 10 - symbol: P # 15 coordinates: [ 0.777777776666667, 0.555555556666667, 0.750000000000000 ] mass: 30.973762 reduced_to: 10 - symbol: P # 16 coordinates: [ 0.111111110000000, 0.888888890000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 10 - symbol: P # 17 coordinates: [ 0.444444443333333, 0.888888890000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 10 - symbol: P # 18 coordinates: [ 0.777777776666667, 0.888888890000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 10 - symbol: P # 19 coordinates: [ 0.222222223333333, 0.111111110000000, 0.921273590000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 20 coordinates: [ 0.555555556666667, 0.111111110000000, 0.921273590000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 21 coordinates: [ 0.888888890000000, 0.111111110000000, 0.921273590000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 22 coordinates: [ 0.222222223333333, 0.444444443333333, 0.921273590000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 23 coordinates: [ 0.555555556666667, 0.444444443333333, 0.921273590000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 24 coordinates: [ 0.888888890000000, 0.444444443333333, 0.921273590000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 25 coordinates: [ 0.222222223333333, 0.777777776666667, 0.921273590000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 26 coordinates: [ 0.555555556666667, 0.777777776666667, 0.921273590000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 27 coordinates: [ 0.888888890000000, 0.777777776666667, 0.921273590000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 28 coordinates: [ 0.111111110000000, 0.222222223333333, 0.421273590000000 ] mass: 30.973762 reduced_to: 28 - symbol: P # 29 coordinates: [ 0.444444443333333, 0.222222223333333, 0.421273590000000 ] mass: 30.973762 reduced_to: 28 - symbol: P # 30 coordinates: [ 0.777777776666667, 0.222222223333333, 0.421273590000000 ] mass: 30.973762 reduced_to: 28 - symbol: P # 31 coordinates: [ 0.111111110000000, 0.555555556666667, 0.421273590000000 ] mass: 30.973762 reduced_to: 28 - symbol: P # 32 coordinates: [ 0.444444443333333, 0.555555556666667, 0.421273590000000 ] mass: 30.973762 reduced_to: 28 - symbol: P # 33 coordinates: [ 0.777777776666667, 0.555555556666667, 0.421273590000000 ] mass: 30.973762 reduced_to: 28 - symbol: P # 34 coordinates: [ 0.111111110000000, 0.888888890000000, 0.421273590000000 ] mass: 30.973762 reduced_to: 28 - symbol: P # 35 coordinates: [ 0.444444443333333, 0.888888890000000, 0.421273590000000 ] mass: 30.973762 reduced_to: 28 - symbol: P # 36 coordinates: [ 0.777777776666667, 0.888888890000000, 0.421273590000000 ] mass: 30.973762 reduced_to: 28 - symbol: P # 37 coordinates: [ 0.111111110000000, 0.222222223333333, 0.078726410000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 38 coordinates: [ 0.444444443333333, 0.222222223333333, 0.078726410000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 39 coordinates: [ 0.777777776666667, 0.222222223333333, 0.078726410000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 40 coordinates: [ 0.111111110000000, 0.555555556666667, 0.078726410000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 41 coordinates: [ 0.444444443333333, 0.555555556666667, 0.078726410000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 42 coordinates: [ 0.777777776666667, 0.555555556666667, 0.078726410000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 43 coordinates: [ 0.111111110000000, 0.888888890000000, 0.078726410000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 44 coordinates: [ 0.444444443333333, 0.888888890000000, 0.078726410000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 45 coordinates: [ 0.777777776666667, 0.888888890000000, 0.078726410000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 46 coordinates: [ 0.222222223333333, 0.111111110000000, 0.578726410000000 ] mass: 30.973762 reduced_to: 46 - symbol: P # 47 coordinates: [ 0.555555556666667, 0.111111110000000, 0.578726410000000 ] mass: 30.973762 reduced_to: 46 - symbol: P # 48 coordinates: [ 0.888888890000000, 0.111111110000000, 0.578726410000000 ] mass: 30.973762 reduced_to: 46 - symbol: P # 49 coordinates: [ 0.222222223333333, 0.444444443333333, 0.578726410000000 ] mass: 30.973762 reduced_to: 46 - symbol: P # 50 coordinates: [ 0.555555556666667, 0.444444443333333, 0.578726410000000 ] mass: 30.973762 reduced_to: 46 - symbol: P # 51 coordinates: [ 0.888888890000000, 0.444444443333333, 0.578726410000000 ] mass: 30.973762 reduced_to: 46 - symbol: P # 52 coordinates: [ 0.222222223333333, 0.777777776666667, 0.578726410000000 ] mass: 30.973762 reduced_to: 46 - symbol: P # 53 coordinates: [ 0.555555556666667, 0.777777776666667, 0.578726410000000 ] mass: 30.973762 reduced_to: 46 - symbol: P # 54 coordinates: [ 0.888888890000000, 0.777777776666667, 0.578726410000000 ] mass: 30.973762 reduced_to: 46 - symbol: Cd # 55 coordinates: [ 0.111111110000000, 0.222222223333333, 0.250000000000000 ] mass: 112.411000 reduced_to: 55 - symbol: Cd # 56 coordinates: [ 0.444444443333333, 0.222222223333333, 0.250000000000000 ] mass: 112.411000 reduced_to: 55 - symbol: Cd # 57 coordinates: [ 0.777777776666667, 0.222222223333333, 0.250000000000000 ] mass: 112.411000 reduced_to: 55 - symbol: Cd # 58 coordinates: [ 0.111111110000000, 0.555555556666667, 0.250000000000000 ] mass: 112.411000 reduced_to: 55 - symbol: Cd # 59 coordinates: [ 0.444444443333333, 0.555555556666667, 0.250000000000000 ] mass: 112.411000 reduced_to: 55 - symbol: Cd # 60 coordinates: [ 0.777777776666667, 0.555555556666667, 0.250000000000000 ] mass: 112.411000 reduced_to: 55 - symbol: Cd # 61 coordinates: [ 0.111111110000000, 0.888888890000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 55 - symbol: Cd # 62 coordinates: [ 0.444444443333333, 0.888888890000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 55 - symbol: Cd # 63 coordinates: [ 0.777777776666667, 0.888888890000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 55 - symbol: Cd # 64 coordinates: [ 0.222222223333333, 0.111111110000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 64 - symbol: Cd # 65 coordinates: [ 0.555555556666667, 0.111111110000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 64 - symbol: Cd # 66 coordinates: [ 0.888888890000000, 0.111111110000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 64 - symbol: Cd # 67 coordinates: [ 0.222222223333333, 0.444444443333333, 0.750000000000000 ] mass: 112.411000 reduced_to: 64 - symbol: Cd # 68 coordinates: [ 0.555555556666667, 0.444444443333333, 0.750000000000000 ] mass: 112.411000 reduced_to: 64 - symbol: Cd # 69 coordinates: [ 0.888888890000000, 0.444444443333333, 0.750000000000000 ] mass: 112.411000 reduced_to: 64 - symbol: Cd # 70 coordinates: [ 0.222222223333333, 0.777777776666667, 0.750000000000000 ] mass: 112.411000 reduced_to: 64 - symbol: Cd # 71 coordinates: [ 0.555555556666667, 0.777777776666667, 0.750000000000000 ] mass: 112.411000 reduced_to: 64 - symbol: Cd # 72 coordinates: [ 0.888888890000000, 0.777777776666667, 0.750000000000000 ] mass: 112.411000 reduced_to: 64 - symbol: Cd # 73 coordinates: [ 0.222222223333333, 0.111111110000000, 0.374025390000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 74 coordinates: [ 0.555555556666667, 0.111111110000000, 0.374025390000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 75 coordinates: [ 0.888888890000000, 0.111111110000000, 0.374025390000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 76 coordinates: [ 0.222222223333333, 0.444444443333333, 0.374025390000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 77 coordinates: [ 0.555555556666667, 0.444444443333333, 0.374025390000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 78 coordinates: [ 0.888888890000000, 0.444444443333333, 0.374025390000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 79 coordinates: [ 0.222222223333333, 0.777777776666667, 0.374025390000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 80 coordinates: [ 0.555555556666667, 0.777777776666667, 0.374025390000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 81 coordinates: [ 0.888888890000000, 0.777777776666667, 0.374025390000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 82 coordinates: [ 0.111111110000000, 0.222222223333333, 0.874025390000000 ] mass: 112.411000 reduced_to: 82 - symbol: Cd # 83 coordinates: [ 0.444444443333333, 0.222222223333333, 0.874025390000000 ] mass: 112.411000 reduced_to: 82 - symbol: Cd # 84 coordinates: [ 0.777777776666667, 0.222222223333333, 0.874025390000000 ] mass: 112.411000 reduced_to: 82 - symbol: Cd # 85 coordinates: [ 0.111111110000000, 0.555555556666667, 0.874025390000000 ] mass: 112.411000 reduced_to: 82 - symbol: Cd # 86 coordinates: [ 0.444444443333333, 0.555555556666667, 0.874025390000000 ] mass: 112.411000 reduced_to: 82 - symbol: Cd # 87 coordinates: [ 0.777777776666667, 0.555555556666667, 0.874025390000000 ] mass: 112.411000 reduced_to: 82 - symbol: Cd # 88 coordinates: [ 0.111111110000000, 0.888888890000000, 0.874025390000000 ] mass: 112.411000 reduced_to: 82 - symbol: Cd # 89 coordinates: [ 0.444444443333333, 0.888888890000000, 0.874025390000000 ] mass: 112.411000 reduced_to: 82 - symbol: Cd # 90 coordinates: [ 0.777777776666667, 0.888888890000000, 0.874025390000000 ] mass: 112.411000 reduced_to: 82 - symbol: Cd # 91 coordinates: [ 0.111111110000000, 0.222222223333333, 0.625974610000000 ] mass: 112.411000 reduced_to: 91 - symbol: Cd # 92 coordinates: [ 0.444444443333333, 0.222222223333333, 0.625974610000000 ] mass: 112.411000 reduced_to: 91 - symbol: Cd # 93 coordinates: [ 0.777777776666667, 0.222222223333333, 0.625974610000000 ] mass: 112.411000 reduced_to: 91 - symbol: Cd # 94 coordinates: [ 0.111111110000000, 0.555555556666667, 0.625974610000000 ] mass: 112.411000 reduced_to: 91 - symbol: Cd # 95 coordinates: [ 0.444444443333333, 0.555555556666667, 0.625974610000000 ] mass: 112.411000 reduced_to: 91 - symbol: Cd # 96 coordinates: [ 0.777777776666667, 0.555555556666667, 0.625974610000000 ] mass: 112.411000 reduced_to: 91 - symbol: Cd # 97 coordinates: [ 0.111111110000000, 0.888888890000000, 0.625974610000000 ] mass: 112.411000 reduced_to: 91 - symbol: Cd # 98 coordinates: [ 0.444444443333333, 0.888888890000000, 0.625974610000000 ] mass: 112.411000 reduced_to: 91 - symbol: Cd # 99 coordinates: [ 0.777777776666667, 0.888888890000000, 0.625974610000000 ] mass: 112.411000 reduced_to: 91 - symbol: Cd # 100 coordinates: [ 0.222222223333333, 0.111111110000000, 0.125974610000000 ] mass: 112.411000 reduced_to: 100 - symbol: Cd # 101 coordinates: [ 0.555555556666667, 0.111111110000000, 0.125974610000000 ] mass: 112.411000 reduced_to: 100 - symbol: Cd # 102 coordinates: [ 0.888888890000000, 0.111111110000000, 0.125974610000000 ] mass: 112.411000 reduced_to: 100 - symbol: Cd # 103 coordinates: [ 0.222222223333333, 0.444444443333333, 0.125974610000000 ] mass: 112.411000 reduced_to: 100 - symbol: Cd # 104 coordinates: [ 0.555555556666667, 0.444444443333333, 0.125974610000000 ] mass: 112.411000 reduced_to: 100 - symbol: Cd # 105 coordinates: [ 0.888888890000000, 0.444444443333333, 0.125974610000000 ] mass: 112.411000 reduced_to: 100 - symbol: Cd # 106 coordinates: [ 0.222222223333333, 0.777777776666667, 0.125974610000000 ] mass: 112.411000 reduced_to: 100 - symbol: Cd # 107 coordinates: [ 0.555555556666667, 0.777777776666667, 0.125974610000000 ] mass: 112.411000 reduced_to: 100 - symbol: Cd # 108 coordinates: [ 0.888888890000000, 0.777777776666667, 0.125974610000000 ] mass: 112.411000 reduced_to: 100 - symbol: Pr # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 140.907650 reduced_to: 109 - symbol: Pr # 110 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 140.907650 reduced_to: 109 - symbol: Pr # 111 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 140.907650 reduced_to: 109 - symbol: Pr # 112 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 140.907650 reduced_to: 109 - symbol: Pr # 113 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 140.907650 reduced_to: 109 - symbol: Pr # 114 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 140.907650 reduced_to: 109 - symbol: Pr # 115 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 140.907650 reduced_to: 109 - symbol: Pr # 116 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 140.907650 reduced_to: 109 - symbol: Pr # 117 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 140.907650 reduced_to: 109 - symbol: Pr # 118 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 140.907650 reduced_to: 118 - symbol: Pr # 119 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 140.907650 reduced_to: 118 - symbol: Pr # 120 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 140.907650 reduced_to: 118 - symbol: Pr # 121 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 140.907650 reduced_to: 118 - symbol: Pr # 122 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 140.907650 reduced_to: 118 - symbol: Pr # 123 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 140.907650 reduced_to: 118 - symbol: Pr # 124 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 140.907650 reduced_to: 118 - symbol: Pr # 125 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 140.907650 reduced_to: 118 - symbol: Pr # 126 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 140.907650 reduced_to: 118born_effective_charge:- # 1 (P) - [ -2.763361670000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.763361670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.176000790000000 ]- # 2 (P) - [ -2.763361670000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.763361670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.176000790000000 ]- # 3 (P) - [ -5.187335370000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -5.187335370000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.264574210000001 ]- # 4 (P) - [ -5.187335369999999, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -5.187335370000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.264574210000001 ]- # 5 (P) - [ -5.187335370000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -5.187335370000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.264574210000001 ]- # 6 (P) - [ -5.187335369999999, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -5.187335370000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.264574210000001 ]- # 7 (Cd) - [ 2.742497880000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.742497880000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.390430160000000 ]- # 8 (Cd) - [ 2.742497880000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.742497880000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.390430160000000 ]- # 9 (Cd) - [ 2.353251640000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.353251640000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.970712150000000 ]- # 10 (Cd) - [ 2.353251640000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.353251640000000, 0.000000000000000 ] - 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