# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/92252041-8796-4ab5-a01d-0a14b6c7b381/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 K2Na4Be2O5 / P4_2/mnm (136) / materials id 14324](https://mdr.nims.go.jp/datasets/ec219220-495a-4fd3-82e5-faedb8064279) ## 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: "P4_2/mnm" number: 136 Hall_symbol: "-P 4n 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.951427350000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.951427350000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.003549650000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.687348050000000, 0.687348050000000, 0.500000000000000 ] mass: 9.012182 - symbol: Be # 2 coordinates: [ 0.312651950000000, 0.312651950000000, 0.500000000000000 ] mass: 9.012182 - symbol: Be # 3 coordinates: [ 0.812651950000000, 0.187348050000000, 0.000000000000000 ] mass: 9.012182 - symbol: Be # 4 coordinates: [ 0.187348050000000, 0.812651950000000, 0.000000000000000 ] mass: 9.012182 - symbol: O # 5 coordinates: [ 0.225851720000000, 0.225851720000000, 0.361891970000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.274148280000000, 0.725851720000000, 0.861891970000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.774148280000000, 0.774148280000000, 0.638108030000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.725851720000000, 0.274148280000000, 0.138108030000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.274148280000000, 0.725851720000000, 0.138108030000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.225851720000000, 0.225851720000000, 0.638108030000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.774148280000000, 0.774148280000000, 0.361891970000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.725851720000000, 0.274148280000000, 0.861891970000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: Na # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.225664670000000 ] mass: 22.989769 - symbol: Na # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.725664670000000 ] mass: 22.989769 - symbol: Na # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.274335330000000 ] mass: 22.989769 - symbol: Na # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.774335330000000 ] mass: 22.989769 - symbol: K # 23 coordinates: [ 0.319521720000000, 0.319521720000000, 0.000000000000000 ] mass: 39.098300 - symbol: K # 24 coordinates: [ 0.180478280000000, 0.819521720000000, 0.500000000000000 ] mass: 39.098300 - symbol: K # 25 coordinates: [ 0.819521720000000, 0.180478280000000, 0.500000000000000 ] mass: 39.098300 - symbol: K # 26 coordinates: [ 0.680478280000000, 0.680478280000000, 0.000000000000000 ] mass: 39.098300 reciprocal_lattice: # without 2pi - [ 0.168026918786130, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.168026918786130, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.099964516095544 ] # c*unit_cell: lattice: - [ 5.951427350000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.951427350000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.003549650000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.687348050000000, 0.687348050000000, 0.500000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.312651950000000, 0.312651950000000, 0.500000000000000 ] mass: 9.012182 reduced_to: 2 - symbol: Be # 3 coordinates: [ 0.812651950000000, 0.187348050000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 3 - symbol: Be # 4 coordinates: [ 0.187348050000000, 0.812651950000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.225851720000000, 0.225851720000000, 0.361891970000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.274148280000000, 0.725851720000000, 0.861891970000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.774148280000000, 0.774148280000000, 0.638108030000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.725851720000000, 0.274148280000000, 0.138108030000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.274148280000000, 0.725851720000000, 0.138108030000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.225851720000000, 0.225851720000000, 0.638108030000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.774148280000000, 0.774148280000000, 0.361891970000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.725851720000000, 0.274148280000000, 0.861891970000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 18 - symbol: Na # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.225664670000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.725664670000000 ] mass: 22.989769 reduced_to: 20 - symbol: Na # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.274335330000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.774335330000000 ] mass: 22.989769 reduced_to: 22 - symbol: K # 23 coordinates: [ 0.319521720000000, 0.319521720000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 23 - symbol: K # 24 coordinates: [ 0.180478280000000, 0.819521720000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 24 - symbol: K # 25 coordinates: [ 0.819521720000000, 0.180478280000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 26 coordinates: [ 0.680478280000000, 0.680478280000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 26supercell: lattice: - [ 11.902854700000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.902854700000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.003549650000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.343674025000000, 0.343674025000000, 0.500000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.843674025000000, 0.343674025000000, 0.500000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 3 coordinates: [ 0.343674025000000, 0.843674025000000, 0.500000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 4 coordinates: [ 0.843674025000000, 0.843674025000000, 0.500000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 5 coordinates: [ 0.156325975000000, 0.156325975000000, 0.500000000000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 6 coordinates: [ 0.656325975000000, 0.156325975000000, 0.500000000000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 7 coordinates: [ 0.156325975000000, 0.656325975000000, 0.500000000000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 8 coordinates: [ 0.656325975000000, 0.656325975000000, 0.500000000000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 9 coordinates: [ 0.406325975000000, 0.093674025000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 10 coordinates: [ 0.906325975000000, 0.093674025000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 11 coordinates: [ 0.406325975000000, 0.593674025000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 12 coordinates: [ 0.906325975000000, 0.593674025000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 13 coordinates: [ 0.093674025000000, 0.406325975000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 13 - symbol: Be # 14 coordinates: [ 0.593674025000000, 0.406325975000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 13 - symbol: Be # 15 coordinates: [ 0.093674025000000, 0.906325975000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 13 - symbol: Be # 16 coordinates: [ 0.593674025000000, 0.906325975000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.112925860000000, 0.112925860000000, 0.361891970000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.612925860000000, 0.112925860000000, 0.361891970000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.112925860000000, 0.612925860000000, 0.361891970000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.612925860000000, 0.612925860000000, 0.361891970000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.137074140000000, 0.362925860000000, 0.861891970000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.637074140000000, 0.362925860000000, 0.861891970000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.137074140000000, 0.862925860000000, 0.861891970000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.637074140000000, 0.862925860000000, 0.861891970000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.387074140000000, 0.387074140000000, 0.638108030000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.887074140000000, 0.387074140000000, 0.638108030000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.387074140000000, 0.887074140000000, 0.638108030000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.887074140000000, 0.887074140000000, 0.638108030000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.362925860000000, 0.137074140000000, 0.138108030000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.862925860000000, 0.137074140000000, 0.138108030000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.362925860000000, 0.637074140000000, 0.138108030000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.862925860000000, 0.637074140000000, 0.138108030000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.137074140000000, 0.362925860000000, 0.138108030000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.637074140000000, 0.362925860000000, 0.138108030000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.137074140000000, 0.862925860000000, 0.138108030000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.637074140000000, 0.862925860000000, 0.138108030000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.112925860000000, 0.112925860000000, 0.638108030000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.612925860000000, 0.112925860000000, 0.638108030000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.112925860000000, 0.612925860000000, 0.638108030000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.612925860000000, 0.612925860000000, 0.638108030000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.387074140000000, 0.387074140000000, 0.361891970000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.887074140000000, 0.387074140000000, 0.361891970000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.387074140000000, 0.887074140000000, 0.361891970000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.887074140000000, 0.887074140000000, 0.361891970000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.362925860000000, 0.137074140000000, 0.861891970000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.862925860000000, 0.137074140000000, 0.861891970000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.362925860000000, 0.637074140000000, 0.861891970000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.862925860000000, 0.637074140000000, 0.861891970000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: Na # 57 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 58 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 59 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 60 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 61 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 62 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 63 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 64 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 65 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 66 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 67 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 68 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 69 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 70 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 71 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 72 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.225664670000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.225664670000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.225664670000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.225664670000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 77 coordinates: [ 0.250000000000000, 0.250000000000000, 0.725664670000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 78 coordinates: [ 0.750000000000000, 0.250000000000000, 0.725664670000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 79 coordinates: [ 0.250000000000000, 0.750000000000000, 0.725664670000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 80 coordinates: [ 0.750000000000000, 0.750000000000000, 0.725664670000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 81 coordinates: [ 0.250000000000000, 0.250000000000000, 0.274335330000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 82 coordinates: [ 0.750000000000000, 0.250000000000000, 0.274335330000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 83 coordinates: [ 0.250000000000000, 0.750000000000000, 0.274335330000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 84 coordinates: [ 0.750000000000000, 0.750000000000000, 0.274335330000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.774335330000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.774335330000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.774335330000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.774335330000000 ] mass: 22.989769 reduced_to: 85 - symbol: K # 89 coordinates: [ 0.159760860000000, 0.159760860000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 90 coordinates: [ 0.659760860000000, 0.159760860000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 91 coordinates: [ 0.159760860000000, 0.659760860000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 92 coordinates: [ 0.659760860000000, 0.659760860000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 93 coordinates: [ 0.090239140000000, 0.409760860000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 93 - symbol: K # 94 coordinates: [ 0.590239140000000, 0.409760860000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 93 - symbol: K # 95 coordinates: [ 0.090239140000000, 0.909760860000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 93 - symbol: K # 96 coordinates: [ 0.590239140000000, 0.909760860000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 93 - symbol: K # 97 coordinates: [ 0.409760860000000, 0.090239140000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 98 coordinates: [ 0.909760860000000, 0.090239140000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 99 coordinates: [ 0.409760860000000, 0.590239140000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 100 coordinates: [ 0.909760860000000, 0.590239140000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 101 coordinates: [ 0.340239140000000, 0.340239140000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 101 - symbol: K # 102 coordinates: [ 0.840239140000000, 0.340239140000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 101 - symbol: K # 103 coordinates: [ 0.340239140000000, 0.840239140000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 101 - symbol: K # 104 coordinates: [ 0.840239140000000, 0.840239140000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 101born_effective_charge:- # 1 (Be) - [ 1.126633730000000, 0.756081640000000, 0.000000000000000 ] - [ 0.756081640000000, 1.126633730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.777358670000000 ]- # 2 (Be) - [ 1.126633730000000, 0.756081640000000, 0.000000000000000 ] - [ 0.756081640000000, 1.126633730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.777358670000000 ]- # 3 (Be) - [ 1.126633730000000, -0.756081640000000, 0.000000000000000 ] - [ -0.756081640000000, 1.126633730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.777358670000000 ]- # 4 (Be) - [ 1.126633730000000, -0.756081640000000, 0.000000000000000 ] - [ -0.756081640000000, 1.126633730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.777358670000000 ]- # 5 (O) - [ -1.623924550000000, -0.158500270000000, -0.146367980000000 ] - [ -0.158500270000000, -1.623924550000000, -0.146367980000000 ] - [ -0.143944590000000, -0.143944590000000, -2.056719010000000 ]- # 6 (O) - [ -1.623924550000000, 0.158500270000000, 0.146367980000000 ] - [ 0.158500270000000, -1.623924550000000, -0.146367980000000 ] - [ 0.143944590000000, -0.143944590000000, -2.056719010000000 ]- # 7 (O) - 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[ -1.957940230000000, 0.770233450000000, 0.000000000000000 ] - [ 0.770233450000000, -1.957940230000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.331768210000000 ]- # 13 (O) - [ -1.623924550000000, 0.158500270000000, -0.146367980000000 ] - [ 0.158500270000000, -1.623924550000000, 0.146367980000000 ] - [ -0.143944590000000, 0.143944590000000, -2.056719010000000 ]- # 14 (O) - [ -1.957940230000000, -0.770233450000000, 0.000000000000000 ] - [ -0.770233450000000, -1.957940230000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.331768210000000 ]- # 15 (Na) - [ 1.004378120000000, 0.019642160000000, 0.000000000000000 ] - [ -0.019642160000000, 1.004378120000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.975485490000000 ]- # 16 (Na) - [ 1.004378120000000, 0.019642160000000, 0.000000000000000 ] - [ -0.019642160000000, 1.004378120000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.975485490000000 ]- # 17 (Na) - [ 1.004378120000000, -0.019642160000000, 0.000000000000000 ] - 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