# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b99c0abe-605b-42b9-b753-c5b34a5ed5a8/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 K2MnTe2 / Ibam (72) / materials id 8719](https://mdr.nims.go.jp/datasets/92c85a54-3030-44c7-b74f-7d6af1100e21) ## 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: - [ -3.688022035000000, 6.947156780000000, 3.142324825000000 ] # a - [ 3.688022035000000, -6.947156780000000, 3.142324825000000 ] # b - [ 3.688022035000000, 6.947156780000000, -3.142324825000000 ] # c points: - symbol: K # 1 coordinates: [ 0.143485920000000, 0.330644640000000, 0.474130560000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.856514080000000, 0.669355360000000, 0.525869440000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.356514080000000, 0.830644640000000, 0.187158720000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.643485920000000, 0.169355360000000, 0.812841280000000 ] 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: Te # 7 coordinates: [ 0.898298130000000, 0.183931470000000, 0.082229600000000 ] mass: 127.600000 - symbol: Te # 8 coordinates: [ 0.101701870000000, 0.816068530000000, 0.917770400000000 ] mass: 127.600000 - symbol: Te # 9 coordinates: [ 0.601701870000000, 0.683931470000000, 0.285633340000000 ] mass: 127.600000 - symbol: Te # 10 coordinates: [ 0.398298130000000, 0.316068530000000, 0.714366660000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.071971889484262, 0.159117859497546 ] # a* - [ 0.135574027284791, 0.000000000000000, 0.159117859497546 ] # b* - [ 0.135574027284791, 0.071971889484262, 0.000000000000000 ] # c*unit_cell: lattice: - [ 7.376044070000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.894313560000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.284649650000000 ] # c points: - symbol: K # 1 coordinates: [ 0.830644640000000, 0.643485920000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.669355360000000, 0.856514080000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.330644640000000, 0.856514080000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.169355360000000, 0.643485920000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.330644640000000, 0.143485920000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.169355360000000, 0.356514080000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 7 coordinates: [ 0.830644640000000, 0.356514080000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 8 coordinates: [ 0.669355360000000, 0.143485920000000, 0.500000000000000 ] 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: Te # 13 coordinates: [ 0.183931470000000, 0.898298130000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 14 coordinates: [ 0.316068530000000, 0.601701870000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 14 - symbol: Te # 15 coordinates: [ 0.683931470000000, 0.601701870000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 16 coordinates: [ 0.816068530000000, 0.898298130000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 16 - symbol: Te # 17 coordinates: [ 0.683931470000000, 0.398298130000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 18 coordinates: [ 0.816068530000000, 0.101701870000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 14 - symbol: Te # 19 coordinates: [ 0.183931470000000, 0.101701870000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 20 coordinates: [ 0.316068530000000, 0.398298130000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 16supercell: lattice: - [ 14.752088140000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.894313560000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.853948950000003 ] # c points: - symbol: K # 1 coordinates: [ 0.415322320000000, 0.643485920000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.915322320000000, 0.643485920000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.415322320000000, 0.643485920000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.915322320000000, 0.643485920000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.415322320000000, 0.643485920000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.915322320000000, 0.643485920000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 1 - symbol: K # 7 coordinates: [ 0.334677680000000, 0.856514080000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.834677680000000, 0.856514080000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 9 coordinates: [ 0.334677680000000, 0.856514080000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 7 - symbol: K # 10 coordinates: [ 0.834677680000000, 0.856514080000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 7 - symbol: K # 11 coordinates: [ 0.334677680000000, 0.856514080000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 7 - symbol: K # 12 coordinates: [ 0.834677680000000, 0.856514080000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 7 - symbol: K # 13 coordinates: [ 0.165322320000000, 0.856514080000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.665322320000000, 0.856514080000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 13 - symbol: K # 15 coordinates: [ 0.165322320000000, 0.856514080000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 16 coordinates: [ 0.665322320000000, 0.856514080000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 17 coordinates: [ 0.165322320000000, 0.856514080000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 13 - symbol: K # 18 coordinates: [ 0.665322320000000, 0.856514080000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 13 - symbol: K # 19 coordinates: [ 0.084677680000000, 0.643485920000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 20 coordinates: [ 0.584677680000000, 0.643485920000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 21 coordinates: [ 0.084677680000000, 0.643485920000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 19 - symbol: K # 22 coordinates: [ 0.584677680000000, 0.643485920000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 19 - symbol: K # 23 coordinates: [ 0.084677680000000, 0.643485920000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 19 - symbol: K # 24 coordinates: [ 0.584677680000000, 0.643485920000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 19 - symbol: K # 25 coordinates: [ 0.165322320000000, 0.143485920000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 26 coordinates: [ 0.665322320000000, 0.143485920000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 27 coordinates: [ 0.165322320000000, 0.143485920000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 1 - symbol: K # 28 coordinates: [ 0.665322320000000, 0.143485920000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 1 - symbol: K # 29 coordinates: [ 0.165322320000000, 0.143485920000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 1 - symbol: K # 30 coordinates: [ 0.665322320000000, 0.143485920000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 1 - symbol: K # 31 coordinates: [ 0.084677680000000, 0.356514080000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 7 - symbol: K # 32 coordinates: [ 0.584677680000000, 0.356514080000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 7 - symbol: K # 33 coordinates: [ 0.084677680000000, 0.356514080000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 34 coordinates: [ 0.584677680000000, 0.356514080000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 35 coordinates: [ 0.084677680000000, 0.356514080000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 7 - symbol: K # 36 coordinates: [ 0.584677680000000, 0.356514080000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 7 - symbol: K # 37 coordinates: [ 0.415322320000000, 0.356514080000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 38 coordinates: [ 0.915322320000000, 0.356514080000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 39 coordinates: [ 0.415322320000000, 0.356514080000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 13 - symbol: K # 40 coordinates: [ 0.915322320000000, 0.356514080000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 13 - symbol: K # 41 coordinates: [ 0.415322320000000, 0.356514080000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 13 - symbol: K # 42 coordinates: [ 0.915322320000000, 0.356514080000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 13 - symbol: K # 43 coordinates: [ 0.334677680000000, 0.143485920000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 19 - symbol: K # 44 coordinates: [ 0.834677680000000, 0.143485920000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 19 - symbol: K # 45 coordinates: [ 0.334677680000000, 0.143485920000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 46 coordinates: [ 0.834677680000000, 0.143485920000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 47 coordinates: [ 0.334677680000000, 0.143485920000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 19 - symbol: K # 48 coordinates: [ 0.834677680000000, 0.143485920000000, 0.833333333333333 ] 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: Te # 73 coordinates: [ 0.091965735000000, 0.898298130000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 74 coordinates: [ 0.591965735000000, 0.898298130000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 75 coordinates: [ 0.091965735000000, 0.898298130000000, 0.333333333333333 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 76 coordinates: [ 0.591965735000000, 0.898298130000000, 0.333333333333333 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 77 coordinates: [ 0.091965735000000, 0.898298130000000, 0.666666666666667 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 78 coordinates: [ 0.591965735000000, 0.898298130000000, 0.666666666666667 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 79 coordinates: [ 0.158034265000000, 0.601701870000000, 0.166666666666667 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 80 coordinates: [ 0.658034265000000, 0.601701870000000, 0.166666666666667 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 81 coordinates: [ 0.158034265000000, 0.601701870000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 82 coordinates: [ 0.658034265000000, 0.601701870000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 83 coordinates: [ 0.158034265000000, 0.601701870000000, 0.833333333333333 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 84 coordinates: [ 0.658034265000000, 0.601701870000000, 0.833333333333333 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 85 coordinates: [ 0.341965735000000, 0.601701870000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 86 coordinates: [ 0.841965735000000, 0.601701870000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 87 coordinates: [ 0.341965735000000, 0.601701870000000, 0.333333333333333 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 88 coordinates: [ 0.841965735000000, 0.601701870000000, 0.333333333333333 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 89 coordinates: [ 0.341965735000000, 0.601701870000000, 0.666666666666667 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 90 coordinates: [ 0.841965735000000, 0.601701870000000, 0.666666666666667 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 91 coordinates: [ 0.408034265000000, 0.898298130000000, 0.166666666666667 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 92 coordinates: [ 0.908034265000000, 0.898298130000000, 0.166666666666667 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 93 coordinates: [ 0.408034265000000, 0.898298130000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 94 coordinates: [ 0.908034265000000, 0.898298130000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 95 coordinates: [ 0.408034265000000, 0.898298130000000, 0.833333333333333 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 96 coordinates: [ 0.908034265000000, 0.898298130000000, 0.833333333333333 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 97 coordinates: [ 0.341965735000000, 0.398298130000000, 0.166666666666667 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 98 coordinates: [ 0.841965735000000, 0.398298130000000, 0.166666666666667 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 99 coordinates: [ 0.341965735000000, 0.398298130000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 100 coordinates: [ 0.841965735000000, 0.398298130000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 101 coordinates: [ 0.341965735000000, 0.398298130000000, 0.833333333333333 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 102 coordinates: [ 0.841965735000000, 0.398298130000000, 0.833333333333333 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 103 coordinates: [ 0.408034265000000, 0.101701870000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 104 coordinates: [ 0.908034265000000, 0.101701870000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 105 coordinates: [ 0.408034265000000, 0.101701870000000, 0.333333333333333 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 106 coordinates: [ 0.908034265000000, 0.101701870000000, 0.333333333333333 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 107 coordinates: [ 0.408034265000000, 0.101701870000000, 0.666666666666667 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 108 coordinates: [ 0.908034265000000, 0.101701870000000, 0.666666666666667 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 109 coordinates: [ 0.091965735000000, 0.101701870000000, 0.166666666666667 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 110 coordinates: [ 0.591965735000000, 0.101701870000000, 0.166666666666667 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 111 coordinates: [ 0.091965735000000, 0.101701870000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 112 coordinates: [ 0.591965735000000, 0.101701870000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 113 coordinates: [ 0.091965735000000, 0.101701870000000, 0.833333333333333 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 114 coordinates: [ 0.591965735000000, 0.101701870000000, 0.833333333333333 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 115 coordinates: [ 0.158034265000000, 0.398298130000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 116 coordinates: [ 0.658034265000000, 0.398298130000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 117 coordinates: [ 0.158034265000000, 0.398298130000000, 0.333333333333333 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 118 coordinates: [ 0.658034265000000, 0.398298130000000, 0.333333333333333 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 119 coordinates: [ 0.158034265000000, 0.398298130000000, 0.666666666666667 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 120 coordinates: [ 0.658034265000000, 0.398298130000000, 0.666666666666667 ] mass: 127.600000 reduced_to: 91born_effective_charge:- # 1 (K) - [ 1.290498200000000, 0.264208360000000, 0.000000000000000 ] - [ 0.373734130000000, 1.036086560000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.001499730000000 ]- # 2 (K) - [ 1.290498200000000, 0.264208360000000, 0.000000000000000 ] - [ 0.373734130000000, 1.036086560000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.001499730000000 ]- # 3 (K) - 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