# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2ba54c6c-328a-4b94-b2f6-bef776d29434/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 Na2PtSe2 / Cmc2_1 (36) / materials id 14588](https://mdr.nims.go.jp/datasets/ce39a17b-56be-4b5b-bab9-606d4bd28268) ## 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: "Cmc2_1" number: 36 Hall_symbol: "C 2c -2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 1.851844310000000, -5.342940260000000, 0.000000000000000 ] # a - [ 1.851844310000000, 5.342940260000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.217402690000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.562907060000000, 0.437092940000000, 0.867221910000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.437092940000000, 0.562907060000000, 0.367221910000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.168006690000000, 0.831993310000000, 0.598627120000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.831993310000000, 0.168006690000000, 0.098627120000000 ] mass: 22.989769 - symbol: Se # 5 coordinates: [ 0.441576740000000, 0.558423260000000, 0.629175240000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.558423260000000, 0.441576740000000, 0.129175240000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.279015660000000, 0.720984340000000, 0.875132600000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.720984340000000, 0.279015660000000, 0.375132600000000 ] mass: 78.960000 - symbol: Pt # 9 coordinates: [ 0.860346760000000, 0.139653240000000, 0.752143140000000 ] mass: 195.084000 - symbol: Pt # 10 coordinates: [ 0.139653240000000, 0.860346760000000, 0.252143140000000 ] mass: 195.084000 reciprocal_lattice: # without 2pi - [ 0.270001099606478, -0.093581431883725, 0.000000000000000 ] # a* - [ 0.270001099606478, 0.093581431883725, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.089147196337301 ] # c*unit_cell: lattice: - [ 3.703688620000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.685880520000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.217402690000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.937092940000000, 0.867221910000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.562907060000000, 0.367221910000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.831993310000000, 0.598627120000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.668006690000000, 0.098627120000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.437092940000000, 0.867221910000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.500000000000000, 0.062907060000000, 0.367221910000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 7 coordinates: [ 0.500000000000000, 0.331993310000000, 0.598627120000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 8 coordinates: [ 0.000000000000000, 0.168006690000000, 0.098627120000000 ] mass: 22.989769 reduced_to: 4 - symbol: Se # 9 coordinates: [ 0.000000000000000, 0.558423260000000, 0.629175240000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.500000000000000, 0.941576740000000, 0.129175240000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.000000000000000, 0.720984340000000, 0.875132600000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.500000000000000, 0.779015660000000, 0.375132600000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.500000000000000, 0.058423260000000, 0.629175240000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 14 coordinates: [ 0.000000000000000, 0.441576740000000, 0.129175240000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 15 coordinates: [ 0.500000000000000, 0.220984340000000, 0.875132600000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 16 coordinates: [ 0.000000000000000, 0.279015660000000, 0.375132600000000 ] mass: 78.960000 reduced_to: 12 - symbol: Pt # 17 coordinates: [ 0.500000000000000, 0.639653240000000, 0.752143140000000 ] mass: 195.084000 reduced_to: 17 - symbol: Pt # 18 coordinates: [ 0.000000000000000, 0.860346760000000, 0.252143140000000 ] mass: 195.084000 reduced_to: 18 - symbol: Pt # 19 coordinates: [ 0.000000000000000, 0.139653240000000, 0.752143140000000 ] mass: 195.084000 reduced_to: 17 - symbol: Pt # 20 coordinates: [ 0.500000000000000, 0.360346760000000, 0.252143140000000 ] mass: 195.084000 reduced_to: 18supercell: lattice: - [ 11.111065860000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 21.371761039999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.217402690000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.166666666666667, 0.468546470000000, 0.867221910000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.468546470000000, 0.867221910000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.833333333333333, 0.468546470000000, 0.867221910000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.166666666666667, 0.968546470000000, 0.867221910000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.500000000000000, 0.968546470000000, 0.867221910000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.833333333333333, 0.968546470000000, 0.867221910000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.281453530000000, 0.367221910000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.333333333333333, 0.281453530000000, 0.367221910000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.666666666666667, 0.281453530000000, 0.367221910000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 10 coordinates: [ 0.000000000000000, 0.781453530000000, 0.367221910000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 11 coordinates: [ 0.333333333333333, 0.781453530000000, 0.367221910000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 12 coordinates: [ 0.666666666666667, 0.781453530000000, 0.367221910000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.415996655000000, 0.598627120000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.333333333333333, 0.415996655000000, 0.598627120000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.666666666666667, 0.415996655000000, 0.598627120000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.000000000000000, 0.915996655000000, 0.598627120000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.333333333333333, 0.915996655000000, 0.598627120000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 18 coordinates: [ 0.666666666666667, 0.915996655000000, 0.598627120000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 19 coordinates: [ 0.166666666666667, 0.334003345000000, 0.098627120000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.500000000000000, 0.334003345000000, 0.098627120000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 21 coordinates: [ 0.833333333333333, 0.334003345000000, 0.098627120000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 22 coordinates: [ 0.166666666666667, 0.834003345000000, 0.098627120000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 23 coordinates: [ 0.500000000000000, 0.834003345000000, 0.098627120000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 24 coordinates: [ 0.833333333333333, 0.834003345000000, 0.098627120000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 25 coordinates: [ 0.000000000000000, 0.218546470000000, 0.867221910000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 26 coordinates: [ 0.333333333333333, 0.218546470000000, 0.867221910000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 27 coordinates: [ 0.666666666666667, 0.218546470000000, 0.867221910000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 28 coordinates: [ 0.000000000000000, 0.718546470000000, 0.867221910000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 29 coordinates: [ 0.333333333333333, 0.718546470000000, 0.867221910000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 30 coordinates: [ 0.666666666666667, 0.718546470000000, 0.867221910000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 31 coordinates: [ 0.166666666666667, 0.031453530000000, 0.367221910000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 32 coordinates: [ 0.500000000000000, 0.031453530000000, 0.367221910000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 33 coordinates: [ 0.833333333333333, 0.031453530000000, 0.367221910000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 34 coordinates: [ 0.166666666666667, 0.531453530000000, 0.367221910000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 35 coordinates: [ 0.500000000000000, 0.531453530000000, 0.367221910000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 36 coordinates: [ 0.833333333333333, 0.531453530000000, 0.367221910000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 37 coordinates: [ 0.166666666666667, 0.165996655000000, 0.598627120000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 38 coordinates: [ 0.500000000000000, 0.165996655000000, 0.598627120000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 39 coordinates: [ 0.833333333333333, 0.165996655000000, 0.598627120000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 40 coordinates: [ 0.166666666666667, 0.665996655000000, 0.598627120000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 41 coordinates: [ 0.500000000000000, 0.665996655000000, 0.598627120000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 42 coordinates: [ 0.833333333333333, 0.665996655000000, 0.598627120000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 43 coordinates: [ 0.000000000000000, 0.084003345000000, 0.098627120000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 44 coordinates: [ 0.333333333333333, 0.084003345000000, 0.098627120000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 45 coordinates: [ 0.666666666666667, 0.084003345000000, 0.098627120000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 46 coordinates: [ 0.000000000000000, 0.584003345000000, 0.098627120000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 47 coordinates: [ 0.333333333333333, 0.584003345000000, 0.098627120000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 48 coordinates: [ 0.666666666666667, 0.584003345000000, 0.098627120000000 ] mass: 22.989769 reduced_to: 19 - symbol: Se # 49 coordinates: [ 0.000000000000000, 0.279211630000000, 0.629175240000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.333333333333333, 0.279211630000000, 0.629175240000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.666666666666667, 0.279211630000000, 0.629175240000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.000000000000000, 0.779211630000000, 0.629175240000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.333333333333333, 0.779211630000000, 0.629175240000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 54 coordinates: [ 0.666666666666667, 0.779211630000000, 0.629175240000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 55 coordinates: [ 0.166666666666667, 0.470788370000000, 0.129175240000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 56 coordinates: [ 0.500000000000000, 0.470788370000000, 0.129175240000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 57 coordinates: [ 0.833333333333333, 0.470788370000000, 0.129175240000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 58 coordinates: [ 0.166666666666667, 0.970788370000000, 0.129175240000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 59 coordinates: [ 0.500000000000000, 0.970788370000000, 0.129175240000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 60 coordinates: [ 0.833333333333333, 0.970788370000000, 0.129175240000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 61 coordinates: [ 0.000000000000000, 0.360492170000000, 0.875132600000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.333333333333333, 0.360492170000000, 0.875132600000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.666666666666667, 0.360492170000000, 0.875132600000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.000000000000000, 0.860492170000000, 0.875132600000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 65 coordinates: [ 0.333333333333333, 0.860492170000000, 0.875132600000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 66 coordinates: [ 0.666666666666667, 0.860492170000000, 0.875132600000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 67 coordinates: [ 0.166666666666667, 0.389507830000000, 0.375132600000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 68 coordinates: [ 0.500000000000000, 0.389507830000000, 0.375132600000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 69 coordinates: [ 0.833333333333333, 0.389507830000000, 0.375132600000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 70 coordinates: [ 0.166666666666667, 0.889507830000000, 0.375132600000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 71 coordinates: [ 0.500000000000000, 0.889507830000000, 0.375132600000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 72 coordinates: [ 0.833333333333333, 0.889507830000000, 0.375132600000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 73 coordinates: [ 0.166666666666667, 0.029211630000000, 0.629175240000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 74 coordinates: [ 0.500000000000000, 0.029211630000000, 0.629175240000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 75 coordinates: [ 0.833333333333333, 0.029211630000000, 0.629175240000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 76 coordinates: [ 0.166666666666667, 0.529211630000000, 0.629175240000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 77 coordinates: [ 0.500000000000000, 0.529211630000000, 0.629175240000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 78 coordinates: [ 0.833333333333333, 0.529211630000000, 0.629175240000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 79 coordinates: [ 0.000000000000000, 0.220788370000000, 0.129175240000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 80 coordinates: [ 0.333333333333333, 0.220788370000000, 0.129175240000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 81 coordinates: [ 0.666666666666667, 0.220788370000000, 0.129175240000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 82 coordinates: [ 0.000000000000000, 0.720788370000000, 0.129175240000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 83 coordinates: [ 0.333333333333333, 0.720788370000000, 0.129175240000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 84 coordinates: [ 0.666666666666667, 0.720788370000000, 0.129175240000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 85 coordinates: [ 0.166666666666667, 0.110492170000000, 0.875132600000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 86 coordinates: [ 0.500000000000000, 0.110492170000000, 0.875132600000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 87 coordinates: [ 0.833333333333333, 0.110492170000000, 0.875132600000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 88 coordinates: [ 0.166666666666667, 0.610492170000000, 0.875132600000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 89 coordinates: [ 0.500000000000000, 0.610492170000000, 0.875132600000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 90 coordinates: [ 0.833333333333333, 0.610492170000000, 0.875132600000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 91 coordinates: [ 0.000000000000000, 0.139507830000000, 0.375132600000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 92 coordinates: [ 0.333333333333333, 0.139507830000000, 0.375132600000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 93 coordinates: [ 0.666666666666667, 0.139507830000000, 0.375132600000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 94 coordinates: [ 0.000000000000000, 0.639507830000000, 0.375132600000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 95 coordinates: [ 0.333333333333333, 0.639507830000000, 0.375132600000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 96 coordinates: [ 0.666666666666667, 0.639507830000000, 0.375132600000000 ] mass: 78.960000 reduced_to: 67 - symbol: Pt # 97 coordinates: [ 0.166666666666667, 0.319826620000000, 0.752143140000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 98 coordinates: [ 0.500000000000000, 0.319826620000000, 0.752143140000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 99 coordinates: [ 0.833333333333333, 0.319826620000000, 0.752143140000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 100 coordinates: [ 0.166666666666667, 0.819826620000000, 0.752143140000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 101 coordinates: [ 0.500000000000000, 0.819826620000000, 0.752143140000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 102 coordinates: [ 0.833333333333333, 0.819826620000000, 0.752143140000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 103 coordinates: [ 0.000000000000000, 0.430173380000000, 0.252143140000000 ] mass: 195.084000 reduced_to: 103 - symbol: Pt # 104 coordinates: [ 0.333333333333333, 0.430173380000000, 0.252143140000000 ] mass: 195.084000 reduced_to: 103 - symbol: Pt # 105 coordinates: [ 0.666666666666667, 0.430173380000000, 0.252143140000000 ] mass: 195.084000 reduced_to: 103 - symbol: Pt # 106 coordinates: [ 0.000000000000000, 0.930173380000000, 0.252143140000000 ] mass: 195.084000 reduced_to: 103 - symbol: Pt # 107 coordinates: [ 0.333333333333333, 0.930173380000000, 0.252143140000000 ] mass: 195.084000 reduced_to: 103 - symbol: Pt # 108 coordinates: [ 0.666666666666667, 0.930173380000000, 0.252143140000000 ] mass: 195.084000 reduced_to: 103 - symbol: Pt # 109 coordinates: [ 0.000000000000000, 0.069826620000000, 0.752143140000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 110 coordinates: [ 0.333333333333333, 0.069826620000000, 0.752143140000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 111 coordinates: [ 0.666666666666667, 0.069826620000000, 0.752143140000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 112 coordinates: [ 0.000000000000000, 0.569826620000000, 0.752143140000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 113 coordinates: [ 0.333333333333333, 0.569826620000000, 0.752143140000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 114 coordinates: [ 0.666666666666667, 0.569826620000000, 0.752143140000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 115 coordinates: [ 0.166666666666667, 0.180173380000000, 0.252143140000000 ] mass: 195.084000 reduced_to: 103 - symbol: Pt # 116 coordinates: [ 0.500000000000000, 0.180173380000000, 0.252143140000000 ] mass: 195.084000 reduced_to: 103 - symbol: Pt # 117 coordinates: [ 0.833333333333333, 0.180173380000000, 0.252143140000000 ] mass: 195.084000 reduced_to: 103 - symbol: Pt # 118 coordinates: [ 0.166666666666667, 0.680173380000000, 0.252143140000000 ] mass: 195.084000 reduced_to: 103 - symbol: Pt # 119 coordinates: [ 0.500000000000000, 0.680173380000000, 0.252143140000000 ] mass: 195.084000 reduced_to: 103 - symbol: Pt # 120 coordinates: [ 0.833333333333333, 0.680173380000000, 0.252143140000000 ] mass: 195.084000 reduced_to: 103born_effective_charge:- # 1 (Na) - [ 1.055387960000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.426420170000000, -0.351460690000000 ] - [ -0.000000000000000, -0.007379510000000, 1.094874820000000 ]- # 2 (Na) - [ 1.055387960000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.426420170000000, 0.351460690000000 ] - [ 0.000000000000000, 0.007379510000000, 1.094874820000000 ]- # 3 (Na) - [ 1.331309100000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.365603390000000, -0.175312990000000 ] - 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