# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/11125d02-2f06-4017-8273-02a579cdf9e9/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 K2ZnTe2 / Ibam (72) / materials id 12535](https://mdr.nims.go.jp/datasets/f2492336-dc3b-46e5-a4c8-21d808304bca) ## 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: - [ -3.615919530000000, 7.000724090000000, 3.450715310000000 ] # a - [ 3.615919530000000, -7.000724090000000, 3.450715310000000 ] # b - [ 3.615919530000000, 7.000724090000000, -3.450715310000000 ] # c points: - symbol: K # 1 coordinates: [ 0.859307390000000, 0.316978410000000, 0.176285800000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.140692610000000, 0.683021590000000, 0.823714200000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.640692610000000, 0.816978410000000, 0.457671020000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.359307390000000, 0.183021590000000, 0.542328980000000 ] mass: 39.098300 - symbol: Zn # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 65.380000 - symbol: Te # 7 coordinates: [ 0.607175240000000, 0.306808750000000, 0.913983990000000 ] mass: 127.600000 - symbol: Te # 8 coordinates: [ 0.392824760000000, 0.693191250000000, 0.086016010000000 ] mass: 127.600000 - symbol: Te # 9 coordinates: [ 0.892824760000000, 0.806808750000000, 0.699633510000000 ] mass: 127.600000 - symbol: Te # 10 coordinates: [ 0.107175240000000, 0.193191250000000, 0.300366490000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.071421183519318, 0.144897493731524 ] # a* - [ 0.138277413491002, 0.000000000000000, 0.144897493731524 ] # b* - [ 0.138277413491002, 0.071421183519318, 0.000000000000000 ] # c*unit_cell: lattice: - [ 7.231839060000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.001448180000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.901430620000000 ] # c points: - symbol: K # 1 coordinates: [ 0.316978410000000, 0.859307390000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.183021590000000, 0.640692610000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.816978410000000, 0.640692610000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.683021590000000, 0.859307390000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.816978410000000, 0.359307390000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.683021590000000, 0.140692610000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 7 coordinates: [ 0.316978410000000, 0.140692610000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 8 coordinates: [ 0.183021590000000, 0.359307390000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 4 - symbol: Zn # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 10 - symbol: Te # 13 coordinates: [ 0.306808750000000, 0.607175240000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 14 coordinates: [ 0.193191250000000, 0.892824760000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 14 - symbol: Te # 15 coordinates: [ 0.806808750000000, 0.892824760000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 16 coordinates: [ 0.693191250000000, 0.607175240000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 16 - symbol: Te # 17 coordinates: [ 0.806808750000000, 0.107175240000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 18 coordinates: [ 0.693191250000000, 0.392824760000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 14 - symbol: Te # 19 coordinates: [ 0.306808750000000, 0.392824760000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 20 coordinates: [ 0.193191250000000, 0.107175240000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 16supercell: lattice: - [ 14.463678120000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.001448180000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.704291860000001 ] # c points: - symbol: K # 1 coordinates: [ 0.158489205000000, 0.859307390000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.658489205000000, 0.859307390000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.158489205000000, 0.859307390000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.658489205000000, 0.859307390000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.158489205000000, 0.859307390000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.658489205000000, 0.859307390000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 1 - symbol: K # 7 coordinates: [ 0.091510795000000, 0.640692610000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.591510795000000, 0.640692610000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 7 - symbol: K # 9 coordinates: [ 0.091510795000000, 0.640692610000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 10 coordinates: [ 0.591510795000000, 0.640692610000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 11 coordinates: [ 0.091510795000000, 0.640692610000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 7 - symbol: K # 12 coordinates: [ 0.591510795000000, 0.640692610000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 7 - symbol: K # 13 coordinates: [ 0.408489205000000, 0.640692610000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.908489205000000, 0.640692610000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 15 coordinates: [ 0.408489205000000, 0.640692610000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 13 - symbol: K # 16 coordinates: [ 0.908489205000000, 0.640692610000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 13 - symbol: K # 17 coordinates: [ 0.408489205000000, 0.640692610000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 13 - symbol: K # 18 coordinates: [ 0.908489205000000, 0.640692610000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 13 - symbol: K # 19 coordinates: [ 0.341510795000000, 0.859307390000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 19 - symbol: K # 20 coordinates: [ 0.841510795000000, 0.859307390000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 19 - symbol: K # 21 coordinates: [ 0.341510795000000, 0.859307390000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 22 coordinates: [ 0.841510795000000, 0.859307390000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 23 coordinates: [ 0.341510795000000, 0.859307390000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 19 - symbol: K # 24 coordinates: [ 0.841510795000000, 0.859307390000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 19 - symbol: K # 25 coordinates: [ 0.408489205000000, 0.359307390000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 1 - symbol: K # 26 coordinates: [ 0.908489205000000, 0.359307390000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 1 - symbol: K # 27 coordinates: [ 0.408489205000000, 0.359307390000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 28 coordinates: [ 0.908489205000000, 0.359307390000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 29 coordinates: [ 0.408489205000000, 0.359307390000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 1 - symbol: K # 30 coordinates: [ 0.908489205000000, 0.359307390000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 1 - symbol: K # 31 coordinates: [ 0.341510795000000, 0.140692610000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 32 coordinates: [ 0.841510795000000, 0.140692610000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 33 coordinates: [ 0.341510795000000, 0.140692610000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 7 - symbol: K # 34 coordinates: [ 0.841510795000000, 0.140692610000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 7 - symbol: K # 35 coordinates: [ 0.341510795000000, 0.140692610000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 7 - symbol: K # 36 coordinates: [ 0.841510795000000, 0.140692610000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 7 - symbol: K # 37 coordinates: [ 0.158489205000000, 0.140692610000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 13 - symbol: K # 38 coordinates: [ 0.658489205000000, 0.140692610000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 13 - symbol: K # 39 coordinates: [ 0.158489205000000, 0.140692610000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 40 coordinates: [ 0.658489205000000, 0.140692610000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 41 coordinates: [ 0.158489205000000, 0.140692610000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 13 - symbol: K # 42 coordinates: [ 0.658489205000000, 0.140692610000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 13 - symbol: K # 43 coordinates: [ 0.091510795000000, 0.359307390000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 44 coordinates: [ 0.591510795000000, 0.359307390000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 45 coordinates: [ 0.091510795000000, 0.359307390000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 19 - symbol: K # 46 coordinates: [ 0.591510795000000, 0.359307390000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 19 - symbol: K # 47 coordinates: [ 0.091510795000000, 0.359307390000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 19 - symbol: K # 48 coordinates: [ 0.591510795000000, 0.359307390000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 19 - symbol: Zn # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.083333333333333 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.083333333333333 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 51 coordinates: [ 0.000000000000000, 0.000000000000000, 0.416666666666667 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 52 coordinates: [ 0.500000000000000, 0.000000000000000, 0.416666666666667 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 56 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.583333333333333 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.583333333333333 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 59 coordinates: [ 0.000000000000000, 0.000000000000000, 0.916666666666667 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 60 coordinates: [ 0.500000000000000, 0.000000000000000, 0.916666666666667 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 61 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 62 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 63 coordinates: [ 0.250000000000000, 0.500000000000000, 0.583333333333333 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 64 coordinates: [ 0.750000000000000, 0.500000000000000, 0.583333333333333 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 65 coordinates: [ 0.250000000000000, 0.500000000000000, 0.916666666666667 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 66 coordinates: [ 0.750000000000000, 0.500000000000000, 0.916666666666667 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 67 coordinates: [ 0.250000000000000, 0.500000000000000, 0.083333333333333 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 68 coordinates: [ 0.750000000000000, 0.500000000000000, 0.083333333333333 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 69 coordinates: [ 0.250000000000000, 0.500000000000000, 0.416666666666667 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 70 coordinates: [ 0.750000000000000, 0.500000000000000, 0.416666666666667 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 71 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 72 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Te # 73 coordinates: [ 0.153404375000000, 0.607175240000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 74 coordinates: [ 0.653404375000000, 0.607175240000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 75 coordinates: [ 0.153404375000000, 0.607175240000000, 0.333333333333333 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 76 coordinates: [ 0.653404375000000, 0.607175240000000, 0.333333333333333 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 77 coordinates: [ 0.153404375000000, 0.607175240000000, 0.666666666666667 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 78 coordinates: [ 0.653404375000000, 0.607175240000000, 0.666666666666667 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 79 coordinates: [ 0.096595625000000, 0.892824760000000, 0.166666666666667 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 80 coordinates: [ 0.596595625000000, 0.892824760000000, 0.166666666666667 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 81 coordinates: [ 0.096595625000000, 0.892824760000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 82 coordinates: [ 0.596595625000000, 0.892824760000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 83 coordinates: [ 0.096595625000000, 0.892824760000000, 0.833333333333333 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 84 coordinates: [ 0.596595625000000, 0.892824760000000, 0.833333333333333 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 85 coordinates: [ 0.403404375000000, 0.892824760000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 86 coordinates: [ 0.903404375000000, 0.892824760000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 87 coordinates: [ 0.403404375000000, 0.892824760000000, 0.333333333333333 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 88 coordinates: [ 0.903404375000000, 0.892824760000000, 0.333333333333333 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 89 coordinates: [ 0.403404375000000, 0.892824760000000, 0.666666666666667 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 90 coordinates: [ 0.903404375000000, 0.892824760000000, 0.666666666666667 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 91 coordinates: [ 0.346595625000000, 0.607175240000000, 0.166666666666667 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 92 coordinates: [ 0.846595625000000, 0.607175240000000, 0.166666666666667 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 93 coordinates: [ 0.346595625000000, 0.607175240000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 94 coordinates: [ 0.846595625000000, 0.607175240000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 95 coordinates: [ 0.346595625000000, 0.607175240000000, 0.833333333333333 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 96 coordinates: [ 0.846595625000000, 0.607175240000000, 0.833333333333333 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 97 coordinates: [ 0.403404375000000, 0.107175240000000, 0.166666666666667 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 98 coordinates: [ 0.903404375000000, 0.107175240000000, 0.166666666666667 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 99 coordinates: [ 0.403404375000000, 0.107175240000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 100 coordinates: [ 0.903404375000000, 0.107175240000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 101 coordinates: [ 0.403404375000000, 0.107175240000000, 0.833333333333333 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 102 coordinates: [ 0.903404375000000, 0.107175240000000, 0.833333333333333 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 103 coordinates: [ 0.346595625000000, 0.392824760000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 104 coordinates: [ 0.846595625000000, 0.392824760000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 105 coordinates: [ 0.346595625000000, 0.392824760000000, 0.333333333333333 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 106 coordinates: [ 0.846595625000000, 0.392824760000000, 0.333333333333333 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 107 coordinates: [ 0.346595625000000, 0.392824760000000, 0.666666666666667 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 108 coordinates: [ 0.846595625000000, 0.392824760000000, 0.666666666666667 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 109 coordinates: [ 0.153404375000000, 0.392824760000000, 0.166666666666667 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 110 coordinates: [ 0.653404375000000, 0.392824760000000, 0.166666666666667 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 111 coordinates: [ 0.153404375000000, 0.392824760000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 112 coordinates: [ 0.653404375000000, 0.392824760000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 113 coordinates: [ 0.153404375000000, 0.392824760000000, 0.833333333333333 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 114 coordinates: [ 0.653404375000000, 0.392824760000000, 0.833333333333333 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 115 coordinates: [ 0.096595625000000, 0.107175240000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 116 coordinates: [ 0.596595625000000, 0.107175240000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 117 coordinates: [ 0.096595625000000, 0.107175240000000, 0.333333333333333 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 118 coordinates: [ 0.596595625000000, 0.107175240000000, 0.333333333333333 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 119 coordinates: [ 0.096595625000000, 0.107175240000000, 0.666666666666667 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 120 coordinates: [ 0.596595625000000, 0.107175240000000, 0.666666666666667 ] mass: 127.600000 reduced_to: 91born_effective_charge:- # 1 (K) - [ 1.227729310000000, -0.256274030000000, 0.000000000000000 ] - [ -0.076725360000000, 1.185590600000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.149717460000000 ]- # 2 (K) - [ 1.227729310000000, -0.256274030000000, 0.000000000000000 ] - [ -0.076725360000000, 1.185590600000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.149717460000000 ]- # 3 (K) - [ 1.227729310000000, 0.256274030000000, -0.000000000000000 ] - [ 0.076725360000000, 1.185590600000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.149717460000000 ]- # 4 (K) - [ 1.227729310000000, 0.256274030000000, -0.000000000000000 ] - [ 0.076725360000000, 1.185590600000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.149717460000000 ]- # 5 (Zn) - [ 1.199393390000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.289681120000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.727088080000000 ]- # 6 (Zn) - [ 1.199393390000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.289681120000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.727088080000000 ]- # 7 (Te) - [ -1.827426000000000, 0.537106050000000, -0.000000000000000 ] - [ 0.502375060000000, -1.830431160000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -2.513261500000000 ]- # 8 (Te) - [ -1.827426000000000, 0.537106050000000, -0.000000000000000 ] - 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