# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/54e51a08-64df-481b-a6b7-7a4a06366b20/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 GaSe / P6_3mc (186) / materials id 568263](https://mdr.nims.go.jp/datasets/ca20874a-c76b-494d-bbbb-e7b54cc7dae7) ## 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_3mc" number: 186 Hall_symbol: "P 6c -2c"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.747611070000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.873805530000000, 3.245526390000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 32.309642289999999 ] # c points: - symbol: Ga # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.786823700000000 ] mass: 69.723000 - symbol: Ga # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.461309830000000 ] mass: 69.723000 - symbol: Ga # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.286823700000000 ] mass: 69.723000 - symbol: Ga # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.961309830000000 ] mass: 69.723000 - symbol: Ga # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.711663340000000 ] mass: 69.723000 - symbol: Ga # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.211663340000000 ] mass: 69.723000 - symbol: Ga # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.036467360000000 ] mass: 69.723000 - symbol: Ga # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.536467360000000 ] mass: 69.723000 - symbol: Se # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.323094530000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.072752230000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.925018140000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.675370830000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.823094530000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.425018140000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.175370830000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.572752230000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.266836654423694, 0.154058213855971, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.308116428534109, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.030950512884802 ] # c*unit_cell: lattice: - [ 3.747611070000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.873805530000000, 3.245526390000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 32.309642289999999 ] # c points: - symbol: Ga # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.786823700000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.461309830000000 ] mass: 69.723000 reduced_to: 2 - symbol: Ga # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.286823700000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.961309830000000 ] mass: 69.723000 reduced_to: 4 - symbol: Ga # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.711663340000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.211663340000000 ] mass: 69.723000 reduced_to: 6 - symbol: Ga # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.036467360000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.536467360000000 ] mass: 69.723000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.323094530000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.072752230000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.925018140000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.675370830000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.823094530000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.425018140000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.175370830000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.572752230000000 ] mass: 78.960000 reduced_to: 16supercell: lattice: - [ 11.242833210000001, 0.000000000000000, 0.000000000000000 ] # a - [ -5.621416590000000, 9.736579170000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 32.309642289999999 ] # c points: - symbol: Ga # 1 coordinates: [ 0.111111110000000, 0.222222223333333, 0.786823700000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.444444443333333, 0.222222223333333, 0.786823700000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 3 coordinates: [ 0.777777776666667, 0.222222223333333, 0.786823700000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 4 coordinates: [ 0.111111110000000, 0.555555556666667, 0.786823700000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 5 coordinates: [ 0.444444443333333, 0.555555556666667, 0.786823700000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 6 coordinates: [ 0.777777776666667, 0.555555556666667, 0.786823700000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 7 coordinates: [ 0.111111110000000, 0.888888890000000, 0.786823700000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 8 coordinates: [ 0.444444443333333, 0.888888890000000, 0.786823700000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 9 coordinates: [ 0.777777776666667, 0.888888890000000, 0.786823700000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.461309830000000 ] mass: 69.723000 reduced_to: 10 - symbol: Ga # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.461309830000000 ] mass: 69.723000 reduced_to: 10 - symbol: Ga # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.461309830000000 ] mass: 69.723000 reduced_to: 10 - symbol: Ga # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.461309830000000 ] mass: 69.723000 reduced_to: 10 - symbol: Ga # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.461309830000000 ] mass: 69.723000 reduced_to: 10 - symbol: Ga # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.461309830000000 ] mass: 69.723000 reduced_to: 10 - symbol: Ga # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.461309830000000 ] mass: 69.723000 reduced_to: 10 - symbol: Ga # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.461309830000000 ] mass: 69.723000 reduced_to: 10 - symbol: Ga # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.461309830000000 ] mass: 69.723000 reduced_to: 10 - symbol: Ga # 19 coordinates: [ 0.222222223333333, 0.111111110000000, 0.286823700000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 20 coordinates: [ 0.555555556666667, 0.111111110000000, 0.286823700000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 21 coordinates: [ 0.888888890000000, 0.111111110000000, 0.286823700000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 22 coordinates: [ 0.222222223333333, 0.444444443333333, 0.286823700000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 23 coordinates: [ 0.555555556666667, 0.444444443333333, 0.286823700000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 24 coordinates: [ 0.888888890000000, 0.444444443333333, 0.286823700000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 25 coordinates: [ 0.222222223333333, 0.777777776666667, 0.286823700000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 26 coordinates: [ 0.555555556666667, 0.777777776666667, 0.286823700000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 27 coordinates: [ 0.888888890000000, 0.777777776666667, 0.286823700000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.961309830000000 ] mass: 69.723000 reduced_to: 28 - symbol: Ga # 29 coordinates: [ 0.333333333333333, 0.000000000000000, 0.961309830000000 ] mass: 69.723000 reduced_to: 28 - symbol: Ga # 30 coordinates: [ 0.666666666666667, 0.000000000000000, 0.961309830000000 ] mass: 69.723000 reduced_to: 28 - symbol: Ga # 31 coordinates: [ 0.000000000000000, 0.333333333333333, 0.961309830000000 ] mass: 69.723000 reduced_to: 28 - symbol: Ga # 32 coordinates: [ 0.333333333333333, 0.333333333333333, 0.961309830000000 ] mass: 69.723000 reduced_to: 28 - symbol: Ga # 33 coordinates: [ 0.666666666666667, 0.333333333333333, 0.961309830000000 ] mass: 69.723000 reduced_to: 28 - symbol: Ga # 34 coordinates: [ 0.000000000000000, 0.666666666666667, 0.961309830000000 ] mass: 69.723000 reduced_to: 28 - symbol: Ga # 35 coordinates: [ 0.333333333333333, 0.666666666666667, 0.961309830000000 ] mass: 69.723000 reduced_to: 28 - symbol: Ga # 36 coordinates: [ 0.666666666666667, 0.666666666666667, 0.961309830000000 ] mass: 69.723000 reduced_to: 28 - symbol: Ga # 37 coordinates: [ 0.111111110000000, 0.222222223333333, 0.711663340000000 ] mass: 69.723000 reduced_to: 37 - symbol: Ga # 38 coordinates: [ 0.444444443333333, 0.222222223333333, 0.711663340000000 ] mass: 69.723000 reduced_to: 37 - symbol: Ga # 39 coordinates: [ 0.777777776666667, 0.222222223333333, 0.711663340000000 ] mass: 69.723000 reduced_to: 37 - symbol: Ga # 40 coordinates: [ 0.111111110000000, 0.555555556666667, 0.711663340000000 ] mass: 69.723000 reduced_to: 37 - symbol: Ga # 41 coordinates: [ 0.444444443333333, 0.555555556666667, 0.711663340000000 ] mass: 69.723000 reduced_to: 37 - symbol: Ga # 42 coordinates: [ 0.777777776666667, 0.555555556666667, 0.711663340000000 ] mass: 69.723000 reduced_to: 37 - symbol: Ga # 43 coordinates: [ 0.111111110000000, 0.888888890000000, 0.711663340000000 ] mass: 69.723000 reduced_to: 37 - symbol: Ga # 44 coordinates: [ 0.444444443333333, 0.888888890000000, 0.711663340000000 ] mass: 69.723000 reduced_to: 37 - symbol: Ga # 45 coordinates: [ 0.777777776666667, 0.888888890000000, 0.711663340000000 ] mass: 69.723000 reduced_to: 37 - symbol: Ga # 46 coordinates: [ 0.222222223333333, 0.111111110000000, 0.211663340000000 ] mass: 69.723000 reduced_to: 46 - symbol: Ga # 47 coordinates: [ 0.555555556666667, 0.111111110000000, 0.211663340000000 ] mass: 69.723000 reduced_to: 46 - symbol: Ga # 48 coordinates: [ 0.888888890000000, 0.111111110000000, 0.211663340000000 ] mass: 69.723000 reduced_to: 46 - symbol: Ga # 49 coordinates: [ 0.222222223333333, 0.444444443333333, 0.211663340000000 ] mass: 69.723000 reduced_to: 46 - symbol: Ga # 50 coordinates: [ 0.555555556666667, 0.444444443333333, 0.211663340000000 ] mass: 69.723000 reduced_to: 46 - symbol: Ga # 51 coordinates: [ 0.888888890000000, 0.444444443333333, 0.211663340000000 ] mass: 69.723000 reduced_to: 46 - symbol: Ga # 52 coordinates: [ 0.222222223333333, 0.777777776666667, 0.211663340000000 ] mass: 69.723000 reduced_to: 46 - symbol: Ga # 53 coordinates: [ 0.555555556666667, 0.777777776666667, 0.211663340000000 ] mass: 69.723000 reduced_to: 46 - symbol: Ga # 54 coordinates: [ 0.888888890000000, 0.777777776666667, 0.211663340000000 ] mass: 69.723000 reduced_to: 46 - symbol: Ga # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.036467360000000 ] mass: 69.723000 reduced_to: 55 - symbol: Ga # 56 coordinates: [ 0.333333333333333, 0.000000000000000, 0.036467360000000 ] mass: 69.723000 reduced_to: 55 - symbol: Ga # 57 coordinates: [ 0.666666666666667, 0.000000000000000, 0.036467360000000 ] mass: 69.723000 reduced_to: 55 - symbol: Ga # 58 coordinates: [ 0.000000000000000, 0.333333333333333, 0.036467360000000 ] mass: 69.723000 reduced_to: 55 - symbol: Ga # 59 coordinates: [ 0.333333333333333, 0.333333333333333, 0.036467360000000 ] mass: 69.723000 reduced_to: 55 - symbol: Ga # 60 coordinates: [ 0.666666666666667, 0.333333333333333, 0.036467360000000 ] mass: 69.723000 reduced_to: 55 - symbol: Ga # 61 coordinates: [ 0.000000000000000, 0.666666666666667, 0.036467360000000 ] mass: 69.723000 reduced_to: 55 - symbol: Ga # 62 coordinates: [ 0.333333333333333, 0.666666666666667, 0.036467360000000 ] mass: 69.723000 reduced_to: 55 - symbol: Ga # 63 coordinates: [ 0.666666666666667, 0.666666666666667, 0.036467360000000 ] mass: 69.723000 reduced_to: 55 - symbol: Ga # 64 coordinates: [ 0.000000000000000, 0.000000000000000, 0.536467360000000 ] mass: 69.723000 reduced_to: 64 - symbol: Ga # 65 coordinates: [ 0.333333333333333, 0.000000000000000, 0.536467360000000 ] mass: 69.723000 reduced_to: 64 - symbol: Ga # 66 coordinates: [ 0.666666666666667, 0.000000000000000, 0.536467360000000 ] mass: 69.723000 reduced_to: 64 - symbol: Ga # 67 coordinates: [ 0.000000000000000, 0.333333333333333, 0.536467360000000 ] mass: 69.723000 reduced_to: 64 - symbol: Ga # 68 coordinates: [ 0.333333333333333, 0.333333333333333, 0.536467360000000 ] mass: 69.723000 reduced_to: 64 - symbol: Ga # 69 coordinates: [ 0.666666666666667, 0.333333333333333, 0.536467360000000 ] mass: 69.723000 reduced_to: 64 - symbol: Ga # 70 coordinates: [ 0.000000000000000, 0.666666666666667, 0.536467360000000 ] mass: 69.723000 reduced_to: 64 - symbol: Ga # 71 coordinates: [ 0.333333333333333, 0.666666666666667, 0.536467360000000 ] mass: 69.723000 reduced_to: 64 - symbol: Ga # 72 coordinates: [ 0.666666666666667, 0.666666666666667, 0.536467360000000 ] mass: 69.723000 reduced_to: 64 - symbol: Se # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.323094530000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.333333333333333, 0.000000000000000, 0.323094530000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.666666666666667, 0.000000000000000, 0.323094530000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.000000000000000, 0.333333333333333, 0.323094530000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.333333333333333, 0.333333333333333, 0.323094530000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 78 coordinates: [ 0.666666666666667, 0.333333333333333, 0.323094530000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 79 coordinates: [ 0.000000000000000, 0.666666666666667, 0.323094530000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 80 coordinates: [ 0.333333333333333, 0.666666666666667, 0.323094530000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 81 coordinates: [ 0.666666666666667, 0.666666666666667, 0.323094530000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 82 coordinates: [ 0.222222223333333, 0.111111110000000, 0.072752230000000 ] mass: 78.960000 reduced_to: 82 - symbol: Se # 83 coordinates: [ 0.555555556666667, 0.111111110000000, 0.072752230000000 ] mass: 78.960000 reduced_to: 82 - symbol: Se # 84 coordinates: [ 0.888888890000000, 0.111111110000000, 0.072752230000000 ] mass: 78.960000 reduced_to: 82 - symbol: Se # 85 coordinates: [ 0.222222223333333, 0.444444443333333, 0.072752230000000 ] mass: 78.960000 reduced_to: 82 - symbol: Se # 86 coordinates: [ 0.555555556666667, 0.444444443333333, 0.072752230000000 ] mass: 78.960000 reduced_to: 82 - symbol: Se # 87 coordinates: [ 0.888888890000000, 0.444444443333333, 0.072752230000000 ] mass: 78.960000 reduced_to: 82 - symbol: Se # 88 coordinates: [ 0.222222223333333, 0.777777776666667, 0.072752230000000 ] mass: 78.960000 reduced_to: 82 - symbol: Se # 89 coordinates: [ 0.555555556666667, 0.777777776666667, 0.072752230000000 ] mass: 78.960000 reduced_to: 82 - symbol: Se # 90 coordinates: [ 0.888888890000000, 0.777777776666667, 0.072752230000000 ] mass: 78.960000 reduced_to: 82 - symbol: Se # 91 coordinates: [ 0.222222223333333, 0.111111110000000, 0.925018140000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 92 coordinates: [ 0.555555556666667, 0.111111110000000, 0.925018140000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 93 coordinates: [ 0.888888890000000, 0.111111110000000, 0.925018140000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 94 coordinates: [ 0.222222223333333, 0.444444443333333, 0.925018140000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 95 coordinates: [ 0.555555556666667, 0.444444443333333, 0.925018140000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 96 coordinates: [ 0.888888890000000, 0.444444443333333, 0.925018140000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 97 coordinates: [ 0.222222223333333, 0.777777776666667, 0.925018140000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 98 coordinates: [ 0.555555556666667, 0.777777776666667, 0.925018140000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 99 coordinates: [ 0.888888890000000, 0.777777776666667, 0.925018140000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 100 coordinates: [ 0.000000000000000, 0.000000000000000, 0.675370830000000 ] mass: 78.960000 reduced_to: 100 - symbol: Se # 101 coordinates: [ 0.333333333333333, 0.000000000000000, 0.675370830000000 ] mass: 78.960000 reduced_to: 100 - symbol: Se # 102 coordinates: [ 0.666666666666667, 0.000000000000000, 0.675370830000000 ] mass: 78.960000 reduced_to: 100 - symbol: Se # 103 coordinates: [ 0.000000000000000, 0.333333333333333, 0.675370830000000 ] mass: 78.960000 reduced_to: 100 - symbol: Se # 104 coordinates: [ 0.333333333333333, 0.333333333333333, 0.675370830000000 ] mass: 78.960000 reduced_to: 100 - symbol: Se # 105 coordinates: [ 0.666666666666667, 0.333333333333333, 0.675370830000000 ] mass: 78.960000 reduced_to: 100 - symbol: Se # 106 coordinates: [ 0.000000000000000, 0.666666666666667, 0.675370830000000 ] mass: 78.960000 reduced_to: 100 - symbol: Se # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.675370830000000 ] mass: 78.960000 reduced_to: 100 - symbol: Se # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.675370830000000 ] mass: 78.960000 reduced_to: 100 - symbol: Se # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.823094530000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 110 coordinates: [ 0.333333333333333, 0.000000000000000, 0.823094530000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 111 coordinates: [ 0.666666666666667, 0.000000000000000, 0.823094530000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 112 coordinates: [ 0.000000000000000, 0.333333333333333, 0.823094530000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 113 coordinates: [ 0.333333333333333, 0.333333333333333, 0.823094530000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 114 coordinates: [ 0.666666666666667, 0.333333333333333, 0.823094530000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 115 coordinates: [ 0.000000000000000, 0.666666666666667, 0.823094530000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 116 coordinates: [ 0.333333333333333, 0.666666666666667, 0.823094530000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 117 coordinates: [ 0.666666666666667, 0.666666666666667, 0.823094530000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 118 coordinates: [ 0.111111110000000, 0.222222223333333, 0.425018140000000 ] mass: 78.960000 reduced_to: 118 - symbol: Se # 119 coordinates: [ 0.444444443333333, 0.222222223333333, 0.425018140000000 ] mass: 78.960000 reduced_to: 118 - symbol: Se # 120 coordinates: [ 0.777777776666667, 0.222222223333333, 0.425018140000000 ] mass: 78.960000 reduced_to: 118 - symbol: Se # 121 coordinates: [ 0.111111110000000, 0.555555556666667, 0.425018140000000 ] mass: 78.960000 reduced_to: 118 - symbol: Se # 122 coordinates: [ 0.444444443333333, 0.555555556666667, 0.425018140000000 ] mass: 78.960000 reduced_to: 118 - symbol: Se # 123 coordinates: [ 0.777777776666667, 0.555555556666667, 0.425018140000000 ] mass: 78.960000 reduced_to: 118 - symbol: Se # 124 coordinates: [ 0.111111110000000, 0.888888890000000, 0.425018140000000 ] mass: 78.960000 reduced_to: 118 - symbol: Se # 125 coordinates: [ 0.444444443333333, 0.888888890000000, 0.425018140000000 ] mass: 78.960000 reduced_to: 118 - symbol: Se # 126 coordinates: [ 0.777777776666667, 0.888888890000000, 0.425018140000000 ] mass: 78.960000 reduced_to: 118 - symbol: Se # 127 coordinates: [ 0.000000000000000, 0.000000000000000, 0.175370830000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 128 coordinates: [ 0.333333333333333, 0.000000000000000, 0.175370830000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 129 coordinates: [ 0.666666666666667, 0.000000000000000, 0.175370830000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 130 coordinates: [ 0.000000000000000, 0.333333333333333, 0.175370830000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 131 coordinates: [ 0.333333333333333, 0.333333333333333, 0.175370830000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 132 coordinates: [ 0.666666666666667, 0.333333333333333, 0.175370830000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 133 coordinates: [ 0.000000000000000, 0.666666666666667, 0.175370830000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 134 coordinates: [ 0.333333333333333, 0.666666666666667, 0.175370830000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 135 coordinates: [ 0.666666666666667, 0.666666666666667, 0.175370830000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 136 coordinates: [ 0.111111110000000, 0.222222223333333, 0.572752230000000 ] mass: 78.960000 reduced_to: 136 - symbol: Se # 137 coordinates: [ 0.444444443333333, 0.222222223333333, 0.572752230000000 ] mass: 78.960000 reduced_to: 136 - symbol: Se # 138 coordinates: [ 0.777777776666667, 0.222222223333333, 0.572752230000000 ] mass: 78.960000 reduced_to: 136 - symbol: Se # 139 coordinates: [ 0.111111110000000, 0.555555556666667, 0.572752230000000 ] mass: 78.960000 reduced_to: 136 - symbol: Se # 140 coordinates: [ 0.444444443333333, 0.555555556666667, 0.572752230000000 ] mass: 78.960000 reduced_to: 136 - symbol: Se # 141 coordinates: [ 0.777777776666667, 0.555555556666667, 0.572752230000000 ] mass: 78.960000 reduced_to: 136 - symbol: Se # 142 coordinates: [ 0.111111110000000, 0.888888890000000, 0.572752230000000 ] mass: 78.960000 reduced_to: 136 - symbol: Se # 143 coordinates: [ 0.444444443333333, 0.888888890000000, 0.572752230000000 ] mass: 78.960000 reduced_to: 136 - symbol: Se # 144 coordinates: [ 0.777777776666667, 0.888888890000000, 0.572752230000000 ] mass: 78.960000 reduced_to: 136born_effective_charge:- # 1 (Ga) - [ 2.339750240000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.339750240000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.832238560000000 ]- # 2 (Ga) - [ 2.321169380000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.321169380000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.832429450000000 ]- # 3 (Ga) - [ 2.339750239999999, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.339750240000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.832238560000000 ]- # 4 (Ga) - [ 2.321169380000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.321169380000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.832429450000000 ]- # 5 (Ga) - [ 2.314764200000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.314764200000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.840976170000000 ]- # 6 (Ga) - [ 2.314764200000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.314764200000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.840976170000000 ]- # 7 (Ga) - [ 2.317340060000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.317340060000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.845281990000000 ]- # 8 (Ga) - [ 2.317340060000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.317340060000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.845281990000000 ]- # 9 (Se) - [ -2.322555650000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.322555650000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.820286050000000 ]- # 10 (Se) - [ -2.317492760000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.317492760000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.833777080000000 ]- # 11 (Se) - [ -2.333578220000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.333578220000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.854070350000000 ]- # 12 (Se) - [ -2.319397250000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.319397250000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.842792690000000 ]- # 13 (Se) - [ -2.322555650000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.322555650000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.820286050000000 ]- # 14 (Se) - [ -2.333578220000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.333578220000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.854070350000000 ]- # 15 (Se) - [ -2.319397250000000, -0.000000000000000, 0.000000000000000 ] - 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