# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d1def669-74d8-412b-bfda-1ed7f6136c8d/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 Cs3ScO3 / C2/m (12) / materials id 756505](https://mdr.nims.go.jp/datasets/7ea0f8db-1d84-4c18-9856-cb74143b78f9) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.848775200000000, -6.135044500000000, 0.002334945000000 ] # a - [ 3.848775200000000, 6.135044500000000, 0.002334945000000 ] # b - [ -1.633636730000000, 0.000000000000000, 7.180469090000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.362257820000000, 0.362257820000000, 0.152661480000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.793449210000000, 0.206550790000000, 0.000000000000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.206550790000000, 0.793449210000000, 0.000000000000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.736618540000000, 0.263381460000000, 0.500000000000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.263381460000000, 0.736618540000000, 0.500000000000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.637742180000000, 0.637742180000000, 0.847338520000000 ] mass: 132.905452 - symbol: Sc # 7 coordinates: [ 0.163348420000000, 0.163348420000000, 0.650542640000000 ] mass: 44.955912 - symbol: Sc # 8 coordinates: [ 0.836651580000000, 0.836651580000000, 0.349457360000000 ] mass: 44.955912 - symbol: O # 9 coordinates: [ 0.102820100000000, 0.102820100000000, 0.367010900000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.153773850000000, 0.415931470000000, 0.767651780000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.415931470000000, 0.153773850000000, 0.767651780000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.584068530000000, 0.846226150000000, 0.232348220000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.846226150000000, 0.584068530000000, 0.232348220000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.897179900000000, 0.897179900000000, 0.632989100000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.129893530071291, -0.081499001351987, 0.029552225495872 ] # a* - [ 0.129893530071291, 0.081499001351987, 0.029552225495872 ] # b* - [ -0.000084477558435, 0.000000000000000, 0.139247447739891 ] # c*unit_cell: lattice: - [ 7.697550400000000, 0.000000000000000, 0.004669890000000 ] # a - [ 0.000000000000000, 12.270089000000000, 0.000000000000000 ] # b - [ -1.633636730000000, 0.000000000000000, 7.180469090000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.362257820000000, 0.000000000000000, 0.152661480000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.706550790000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.500000000000000, 0.293449210000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.500000000000000, 0.763381460000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.500000000000000, 0.236618540000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.637742180000000, 0.000000000000000, 0.847338520000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.862257820000000, 0.500000000000000, 0.152661480000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.000000000000000, 0.206550790000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 9 coordinates: [ 0.000000000000000, 0.793449210000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 10 coordinates: [ 0.000000000000000, 0.263381460000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 11 coordinates: [ 0.000000000000000, 0.736618540000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 12 coordinates: [ 0.137742180000000, 0.500000000000000, 0.847338520000000 ] mass: 132.905452 reduced_to: 6 - symbol: Sc # 13 coordinates: [ 0.163348420000000, 0.000000000000000, 0.650542640000000 ] mass: 44.955912 reduced_to: 13 - symbol: Sc # 14 coordinates: [ 0.836651580000000, 0.000000000000000, 0.349457360000000 ] mass: 44.955912 reduced_to: 14 - symbol: Sc # 15 coordinates: [ 0.663348420000000, 0.500000000000000, 0.650542640000000 ] mass: 44.955912 reduced_to: 13 - symbol: Sc # 16 coordinates: [ 0.336651580000000, 0.500000000000000, 0.349457360000000 ] mass: 44.955912 reduced_to: 14 - symbol: O # 17 coordinates: [ 0.102820100000000, 0.000000000000000, 0.367010900000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.284852660000000, 0.131078810000000, 0.767651780000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.284852660000000, 0.868921190000000, 0.767651780000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.715147340000000, 0.131078810000000, 0.232348220000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.715147340000000, 0.868921190000000, 0.232348220000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.897179900000000, 0.000000000000000, 0.632989100000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.602820100000000, 0.500000000000000, 0.367010900000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 24 coordinates: [ 0.784852660000000, 0.631078810000000, 0.767651780000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 25 coordinates: [ 0.784852660000000, 0.368921190000000, 0.767651780000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 26 coordinates: [ 0.215147340000000, 0.631078810000000, 0.232348220000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 27 coordinates: [ 0.215147340000000, 0.368921190000000, 0.232348220000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 28 coordinates: [ 0.397179900000000, 0.500000000000000, 0.632989100000000 ] mass: 15.999400 reduced_to: 22supercell: lattice: - [ 15.395100800000000, 0.000000000000000, 0.009339780000000 ] # a - [ 0.000000000000000, 12.270089000000000, 0.000000000000000 ] # b - [ -3.267273460000000, 0.000000000000000, 14.360938180000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.181128910000000, 0.000000000000000, 0.076330740000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.681128910000000, 0.000000000000000, 0.076330740000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.181128910000000, 0.000000000000000, 0.576330740000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.681128910000000, 0.000000000000000, 0.576330740000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.250000000000000, 0.706550790000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.706550790000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.250000000000000, 0.706550790000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.706550790000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.250000000000000, 0.293449210000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.750000000000000, 0.293449210000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.250000000000000, 0.293449210000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.750000000000000, 0.293449210000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.250000000000000, 0.763381460000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.750000000000000, 0.763381460000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.250000000000000, 0.763381460000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.750000000000000, 0.763381460000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 17 coordinates: [ 0.250000000000000, 0.236618540000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.750000000000000, 0.236618540000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 19 coordinates: [ 0.250000000000000, 0.236618540000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 20 coordinates: [ 0.750000000000000, 0.236618540000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 21 coordinates: [ 0.318871090000000, 0.000000000000000, 0.423669260000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 22 coordinates: [ 0.818871090000000, 0.000000000000000, 0.423669260000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 23 coordinates: [ 0.318871090000000, 0.000000000000000, 0.923669260000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 24 coordinates: [ 0.818871090000000, 0.000000000000000, 0.923669260000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 25 coordinates: [ 0.431128910000000, 0.500000000000000, 0.076330740000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 26 coordinates: [ 0.931128910000000, 0.500000000000000, 0.076330740000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 27 coordinates: [ 0.431128910000000, 0.500000000000000, 0.576330740000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 28 coordinates: [ 0.931128910000000, 0.500000000000000, 0.576330740000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 29 coordinates: [ 0.000000000000000, 0.206550790000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 30 coordinates: [ 0.500000000000000, 0.206550790000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 31 coordinates: [ 0.000000000000000, 0.206550790000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 32 coordinates: [ 0.500000000000000, 0.206550790000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 33 coordinates: [ 0.000000000000000, 0.793449210000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 34 coordinates: [ 0.500000000000000, 0.793449210000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 35 coordinates: [ 0.000000000000000, 0.793449210000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 36 coordinates: [ 0.500000000000000, 0.793449210000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 37 coordinates: [ 0.000000000000000, 0.263381460000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 38 coordinates: [ 0.500000000000000, 0.263381460000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 39 coordinates: [ 0.000000000000000, 0.263381460000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 40 coordinates: [ 0.500000000000000, 0.263381460000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 41 coordinates: [ 0.000000000000000, 0.736618540000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 42 coordinates: [ 0.500000000000000, 0.736618540000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 43 coordinates: [ 0.000000000000000, 0.736618540000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 44 coordinates: [ 0.500000000000000, 0.736618540000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 45 coordinates: [ 0.068871090000000, 0.500000000000000, 0.423669260000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 46 coordinates: [ 0.568871090000000, 0.500000000000000, 0.423669260000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 47 coordinates: [ 0.068871090000000, 0.500000000000000, 0.923669260000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 48 coordinates: [ 0.568871090000000, 0.500000000000000, 0.923669260000000 ] mass: 132.905452 reduced_to: 21 - symbol: Sc # 49 coordinates: [ 0.081674210000000, 0.000000000000000, 0.325271320000000 ] mass: 44.955912 reduced_to: 49 - symbol: Sc # 50 coordinates: [ 0.581674210000000, 0.000000000000000, 0.325271320000000 ] mass: 44.955912 reduced_to: 49 - symbol: Sc # 51 coordinates: [ 0.081674210000000, 0.000000000000000, 0.825271320000000 ] mass: 44.955912 reduced_to: 49 - symbol: Sc # 52 coordinates: [ 0.581674210000000, 0.000000000000000, 0.825271320000000 ] mass: 44.955912 reduced_to: 49 - symbol: Sc # 53 coordinates: [ 0.418325790000000, 0.000000000000000, 0.174728680000000 ] mass: 44.955912 reduced_to: 53 - symbol: Sc # 54 coordinates: [ 0.918325790000000, 0.000000000000000, 0.174728680000000 ] mass: 44.955912 reduced_to: 53 - symbol: Sc # 55 coordinates: [ 0.418325790000000, 0.000000000000000, 0.674728680000000 ] mass: 44.955912 reduced_to: 53 - symbol: Sc # 56 coordinates: [ 0.918325790000000, 0.000000000000000, 0.674728680000000 ] mass: 44.955912 reduced_to: 53 - symbol: Sc # 57 coordinates: [ 0.331674210000000, 0.500000000000000, 0.325271320000000 ] mass: 44.955912 reduced_to: 49 - symbol: Sc # 58 coordinates: [ 0.831674210000000, 0.500000000000000, 0.325271320000000 ] mass: 44.955912 reduced_to: 49 - symbol: Sc # 59 coordinates: [ 0.331674210000000, 0.500000000000000, 0.825271320000000 ] mass: 44.955912 reduced_to: 49 - symbol: Sc # 60 coordinates: [ 0.831674210000000, 0.500000000000000, 0.825271320000000 ] mass: 44.955912 reduced_to: 49 - symbol: Sc # 61 coordinates: [ 0.168325790000000, 0.500000000000000, 0.174728680000000 ] mass: 44.955912 reduced_to: 53 - symbol: Sc # 62 coordinates: [ 0.668325790000000, 0.500000000000000, 0.174728680000000 ] mass: 44.955912 reduced_to: 53 - symbol: Sc # 63 coordinates: [ 0.168325790000000, 0.500000000000000, 0.674728680000000 ] mass: 44.955912 reduced_to: 53 - symbol: Sc # 64 coordinates: [ 0.668325790000000, 0.500000000000000, 0.674728680000000 ] mass: 44.955912 reduced_to: 53 - symbol: O # 65 coordinates: [ 0.051410050000000, 0.000000000000000, 0.183505450000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.551410050000000, 0.000000000000000, 0.183505450000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.051410050000000, 0.000000000000000, 0.683505450000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.551410050000000, 0.000000000000000, 0.683505450000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.142426330000000, 0.131078810000000, 0.383825890000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.642426330000000, 0.131078810000000, 0.383825890000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.142426330000000, 0.131078810000000, 0.883825890000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.642426330000000, 0.131078810000000, 0.883825890000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.142426330000000, 0.868921190000000, 0.383825890000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.642426330000000, 0.868921190000000, 0.383825890000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.142426330000000, 0.868921190000000, 0.883825890000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.642426330000000, 0.868921190000000, 0.883825890000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.357573670000000, 0.131078810000000, 0.116174110000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.857573670000000, 0.131078810000000, 0.116174110000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.357573670000000, 0.131078810000000, 0.616174110000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.857573670000000, 0.131078810000000, 0.616174110000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.357573670000000, 0.868921190000000, 0.116174110000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.857573670000000, 0.868921190000000, 0.116174110000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.357573670000000, 0.868921190000000, 0.616174110000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.857573670000000, 0.868921190000000, 0.616174110000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.448589950000000, 0.000000000000000, 0.316494550000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.948589950000000, 0.000000000000000, 0.316494550000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.448589950000000, 0.000000000000000, 0.816494550000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.948589950000000, 0.000000000000000, 0.816494550000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.301410050000000, 0.500000000000000, 0.183505450000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 90 coordinates: [ 0.801410050000000, 0.500000000000000, 0.183505450000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 91 coordinates: [ 0.301410050000000, 0.500000000000000, 0.683505450000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 92 coordinates: [ 0.801410050000000, 0.500000000000000, 0.683505450000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 93 coordinates: [ 0.392426330000000, 0.631078810000000, 0.383825890000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 94 coordinates: [ 0.892426330000000, 0.631078810000000, 0.383825890000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 95 coordinates: [ 0.392426330000000, 0.631078810000000, 0.883825890000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 96 coordinates: [ 0.892426330000000, 0.631078810000000, 0.883825890000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 97 coordinates: [ 0.392426330000000, 0.368921190000000, 0.383825890000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 98 coordinates: [ 0.892426330000000, 0.368921190000000, 0.383825890000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 99 coordinates: [ 0.392426330000000, 0.368921190000000, 0.883825890000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 100 coordinates: [ 0.892426330000000, 0.368921190000000, 0.883825890000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 101 coordinates: [ 0.107573670000000, 0.631078810000000, 0.116174110000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 102 coordinates: [ 0.607573670000000, 0.631078810000000, 0.116174110000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 103 coordinates: [ 0.107573670000000, 0.631078810000000, 0.616174110000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 104 coordinates: [ 0.607573670000000, 0.631078810000000, 0.616174110000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 105 coordinates: [ 0.107573670000000, 0.368921190000000, 0.116174110000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 106 coordinates: [ 0.607573670000000, 0.368921190000000, 0.116174110000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 107 coordinates: [ 0.107573670000000, 0.368921190000000, 0.616174110000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 108 coordinates: [ 0.607573670000000, 0.368921190000000, 0.616174110000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 109 coordinates: [ 0.198589950000000, 0.500000000000000, 0.316494550000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 110 coordinates: [ 0.698589950000000, 0.500000000000000, 0.316494550000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 111 coordinates: [ 0.198589950000000, 0.500000000000000, 0.816494550000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 112 coordinates: [ 0.698589950000000, 0.500000000000000, 0.816494550000000 ] mass: 15.999400 reduced_to: 85born_effective_charge:- # 1 (Cs) - 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