# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/69dc795f-5eca-44fc-bd4c-1ab382d51d2c/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 K2MnSe2 / Ibam (72) / materials id 8716](https://mdr.nims.go.jp/datasets/b9831846-df21-43d6-bc29-2aa8232ed339) ## 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: "Ibam" number: 72 Hall_symbol: "-I 2 2c"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ -3.532054730000000, 6.475117730000000, 2.924268515000000 ] # a - [ 3.532054730000000, -6.475117730000000, 2.924268515000000 ] # b - [ 3.532054730000000, 6.475117730000000, -2.924268515000000 ] # c points: - symbol: K # 1 coordinates: [ 0.145729830000000, 0.340044110000000, 0.485773940000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.854270170000000, 0.659955890000000, 0.514226060000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.354270170000000, 0.840044110000000, 0.194314280000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.645729830000000, 0.159955890000000, 0.805685720000000 ] mass: 39.098300 - symbol: Mn # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 54.938045 - symbol: Mn # 6 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 54.938045 - symbol: Se # 7 coordinates: [ 0.900550080000000, 0.180594360000000, 0.081144440000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.099449920000000, 0.819405640000000, 0.918855560000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.599449920000000, 0.680594360000000, 0.280044280000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.400550080000000, 0.319405640000000, 0.719955720000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.077218673211676, 0.170982930409864 ] # a* - [ 0.141560660358171, 0.000000000000000, 0.170982930409864 ] # b* - [ 0.141560660358171, 0.077218673211676, 0.000000000000000 ] # c*unit_cell: lattice: - [ 7.064109460000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.950235460000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.848537030000000 ] # c points: - symbol: K # 1 coordinates: [ 0.340044110000000, 0.145729830000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.159955890000000, 0.354270170000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.840044110000000, 0.354270170000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.659955890000000, 0.145729830000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.840044110000000, 0.645729830000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.659955890000000, 0.854270170000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 7 coordinates: [ 0.340044110000000, 0.854270170000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 8 coordinates: [ 0.159955890000000, 0.645729830000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 4 - symbol: Mn # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 9 - symbol: Mn # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 10 - symbol: Mn # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 9 - symbol: Mn # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 10 - symbol: Se # 13 coordinates: [ 0.680594360000000, 0.400550080000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.819405640000000, 0.099449920000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.180594360000000, 0.099449920000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.319405640000000, 0.400550080000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.180594360000000, 0.900550080000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 18 coordinates: [ 0.319405640000000, 0.599449920000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 19 coordinates: [ 0.680594360000000, 0.599449920000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 20 coordinates: [ 0.819405640000000, 0.900550080000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 16supercell: lattice: - [ 14.128218920000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.950235460000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.545611090000001 ] # c points: - symbol: K # 1 coordinates: [ 0.170022055000000, 0.145729830000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.670022055000000, 0.145729830000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.170022055000000, 0.145729830000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.670022055000000, 0.145729830000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.170022055000000, 0.145729830000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.670022055000000, 0.145729830000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 1 - symbol: K # 7 coordinates: [ 0.079977945000000, 0.354270170000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.579977945000000, 0.354270170000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 7 - symbol: K # 9 coordinates: [ 0.079977945000000, 0.354270170000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 10 coordinates: [ 0.579977945000000, 0.354270170000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 11 coordinates: [ 0.079977945000000, 0.354270170000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 7 - symbol: K # 12 coordinates: [ 0.579977945000000, 0.354270170000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 7 - symbol: K # 13 coordinates: [ 0.420022055000000, 0.354270170000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.920022055000000, 0.354270170000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 15 coordinates: [ 0.420022055000000, 0.354270170000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 13 - symbol: K # 16 coordinates: [ 0.920022055000000, 0.354270170000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 13 - symbol: K # 17 coordinates: [ 0.420022055000000, 0.354270170000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 13 - symbol: K # 18 coordinates: [ 0.920022055000000, 0.354270170000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 13 - symbol: K # 19 coordinates: [ 0.329977945000000, 0.145729830000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 19 - symbol: K # 20 coordinates: [ 0.829977945000000, 0.145729830000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 19 - symbol: K # 21 coordinates: [ 0.329977945000000, 0.145729830000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 22 coordinates: [ 0.829977945000000, 0.145729830000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 23 coordinates: [ 0.329977945000000, 0.145729830000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 19 - symbol: K # 24 coordinates: [ 0.829977945000000, 0.145729830000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 19 - symbol: K # 25 coordinates: [ 0.420022055000000, 0.645729830000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 1 - symbol: K # 26 coordinates: [ 0.920022055000000, 0.645729830000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 1 - symbol: K # 27 coordinates: [ 0.420022055000000, 0.645729830000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 28 coordinates: [ 0.920022055000000, 0.645729830000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 29 coordinates: [ 0.420022055000000, 0.645729830000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 1 - symbol: K # 30 coordinates: [ 0.920022055000000, 0.645729830000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 1 - symbol: K # 31 coordinates: [ 0.329977945000000, 0.854270170000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 32 coordinates: [ 0.829977945000000, 0.854270170000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 33 coordinates: [ 0.329977945000000, 0.854270170000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 7 - symbol: K # 34 coordinates: [ 0.829977945000000, 0.854270170000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 7 - symbol: K # 35 coordinates: [ 0.329977945000000, 0.854270170000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 7 - symbol: K # 36 coordinates: [ 0.829977945000000, 0.854270170000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 7 - symbol: K # 37 coordinates: [ 0.170022055000000, 0.854270170000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 13 - symbol: K # 38 coordinates: [ 0.670022055000000, 0.854270170000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 13 - symbol: K # 39 coordinates: [ 0.170022055000000, 0.854270170000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 40 coordinates: [ 0.670022055000000, 0.854270170000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 41 coordinates: [ 0.170022055000000, 0.854270170000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 13 - symbol: K # 42 coordinates: [ 0.670022055000000, 0.854270170000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 13 - symbol: K # 43 coordinates: [ 0.079977945000000, 0.645729830000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 44 coordinates: [ 0.579977945000000, 0.645729830000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 45 coordinates: [ 0.079977945000000, 0.645729830000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 19 - symbol: K # 46 coordinates: [ 0.579977945000000, 0.645729830000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 19 - symbol: K # 47 coordinates: [ 0.079977945000000, 0.645729830000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 19 - symbol: K # 48 coordinates: [ 0.579977945000000, 0.645729830000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 19 - symbol: Mn # 49 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 49 - symbol: Mn # 50 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 49 - symbol: Mn # 51 coordinates: [ 0.250000000000000, 0.500000000000000, 0.583333333333333 ] mass: 54.938045 reduced_to: 49 - symbol: Mn # 52 coordinates: [ 0.750000000000000, 0.500000000000000, 0.583333333333333 ] mass: 54.938045 reduced_to: 49 - symbol: Mn # 53 coordinates: [ 0.250000000000000, 0.500000000000000, 0.916666666666667 ] mass: 54.938045 reduced_to: 49 - symbol: Mn # 54 coordinates: [ 0.750000000000000, 0.500000000000000, 0.916666666666667 ] mass: 54.938045 reduced_to: 49 - symbol: Mn # 55 coordinates: [ 0.250000000000000, 0.500000000000000, 0.083333333333333 ] mass: 54.938045 reduced_to: 55 - symbol: Mn # 56 coordinates: [ 0.750000000000000, 0.500000000000000, 0.083333333333333 ] mass: 54.938045 reduced_to: 55 - symbol: Mn # 57 coordinates: [ 0.250000000000000, 0.500000000000000, 0.416666666666667 ] mass: 54.938045 reduced_to: 55 - symbol: Mn # 58 coordinates: [ 0.750000000000000, 0.500000000000000, 0.416666666666667 ] mass: 54.938045 reduced_to: 55 - symbol: Mn # 59 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 55 - symbol: Mn # 60 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 55 - symbol: Mn # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.083333333333333 ] mass: 54.938045 reduced_to: 49 - symbol: Mn # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.083333333333333 ] mass: 54.938045 reduced_to: 49 - symbol: Mn # 63 coordinates: [ 0.000000000000000, 0.000000000000000, 0.416666666666667 ] mass: 54.938045 reduced_to: 49 - symbol: Mn # 64 coordinates: [ 0.500000000000000, 0.000000000000000, 0.416666666666667 ] mass: 54.938045 reduced_to: 49 - symbol: Mn # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 49 - symbol: Mn # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 49 - symbol: Mn # 67 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 55 - symbol: Mn # 68 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 55 - symbol: Mn # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.583333333333333 ] mass: 54.938045 reduced_to: 55 - symbol: Mn # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.583333333333333 ] mass: 54.938045 reduced_to: 55 - symbol: Mn # 71 coordinates: [ 0.000000000000000, 0.000000000000000, 0.916666666666667 ] mass: 54.938045 reduced_to: 55 - symbol: Mn # 72 coordinates: [ 0.500000000000000, 0.000000000000000, 0.916666666666667 ] mass: 54.938045 reduced_to: 55 - symbol: Se # 73 coordinates: [ 0.340297180000000, 0.400550080000000, 0.166666666666667 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.840297180000000, 0.400550080000000, 0.166666666666667 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.340297180000000, 0.400550080000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.840297180000000, 0.400550080000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.340297180000000, 0.400550080000000, 0.833333333333333 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 78 coordinates: [ 0.840297180000000, 0.400550080000000, 0.833333333333333 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 79 coordinates: [ 0.409702820000000, 0.099449920000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 80 coordinates: [ 0.909702820000000, 0.099449920000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 81 coordinates: [ 0.409702820000000, 0.099449920000000, 0.333333333333333 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 82 coordinates: [ 0.909702820000000, 0.099449920000000, 0.333333333333333 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 83 coordinates: [ 0.409702820000000, 0.099449920000000, 0.666666666666667 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 84 coordinates: [ 0.909702820000000, 0.099449920000000, 0.666666666666667 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 85 coordinates: [ 0.090297180000000, 0.099449920000000, 0.166666666666667 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 86 coordinates: [ 0.590297180000000, 0.099449920000000, 0.166666666666667 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 87 coordinates: [ 0.090297180000000, 0.099449920000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 88 coordinates: [ 0.590297180000000, 0.099449920000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 89 coordinates: [ 0.090297180000000, 0.099449920000000, 0.833333333333333 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 90 coordinates: [ 0.590297180000000, 0.099449920000000, 0.833333333333333 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 91 coordinates: [ 0.159702820000000, 0.400550080000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 92 coordinates: [ 0.659702820000000, 0.400550080000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 93 coordinates: [ 0.159702820000000, 0.400550080000000, 0.333333333333333 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 94 coordinates: [ 0.659702820000000, 0.400550080000000, 0.333333333333333 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 95 coordinates: [ 0.159702820000000, 0.400550080000000, 0.666666666666667 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 96 coordinates: [ 0.659702820000000, 0.400550080000000, 0.666666666666667 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 97 coordinates: [ 0.090297180000000, 0.900550080000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 98 coordinates: [ 0.590297180000000, 0.900550080000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 99 coordinates: [ 0.090297180000000, 0.900550080000000, 0.333333333333333 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 100 coordinates: [ 0.590297180000000, 0.900550080000000, 0.333333333333333 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 101 coordinates: [ 0.090297180000000, 0.900550080000000, 0.666666666666667 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 102 coordinates: [ 0.590297180000000, 0.900550080000000, 0.666666666666667 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 103 coordinates: [ 0.159702820000000, 0.599449920000000, 0.166666666666667 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 104 coordinates: [ 0.659702820000000, 0.599449920000000, 0.166666666666667 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 105 coordinates: [ 0.159702820000000, 0.599449920000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 106 coordinates: [ 0.659702820000000, 0.599449920000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 107 coordinates: [ 0.159702820000000, 0.599449920000000, 0.833333333333333 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 108 coordinates: [ 0.659702820000000, 0.599449920000000, 0.833333333333333 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 109 coordinates: [ 0.340297180000000, 0.599449920000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 110 coordinates: [ 0.840297180000000, 0.599449920000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 111 coordinates: [ 0.340297180000000, 0.599449920000000, 0.333333333333333 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 112 coordinates: [ 0.840297180000000, 0.599449920000000, 0.333333333333333 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 113 coordinates: [ 0.340297180000000, 0.599449920000000, 0.666666666666667 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 114 coordinates: [ 0.840297180000000, 0.599449920000000, 0.666666666666667 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 115 coordinates: [ 0.409702820000000, 0.900550080000000, 0.166666666666667 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 116 coordinates: [ 0.909702820000000, 0.900550080000000, 0.166666666666667 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 117 coordinates: [ 0.409702820000000, 0.900550080000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 118 coordinates: [ 0.909702820000000, 0.900550080000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 119 coordinates: [ 0.409702820000000, 0.900550080000000, 0.833333333333333 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 120 coordinates: [ 0.909702820000000, 0.900550080000000, 0.833333333333333 ] mass: 78.960000 reduced_to: 91born_effective_charge:- # 1 (K) - [ 1.508277690000000, 0.315862530000000, 0.000000000000000 ] - [ 0.463039430000000, 1.083889320000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 0.956258750000000 ]- # 2 (K) - [ 1.508277690000000, 0.315862530000000, 0.000000000000000 ] - [ 0.463039430000000, 1.083889320000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 0.956258750000000 ]- # 3 (K) - [ 1.508277690000000, -0.315862530000000, -0.000000000000000 ] - [ -0.463039430000000, 1.083889320000000, 0.000000000000000 ] - 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