# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0d47dcf8-65cb-4016-8a3e-9a2be6637f4f/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 K2Ag2SnSe4 / P2/c (13) / materials id 570887](https://mdr.nims.go.jp/datasets/69594edb-ce5d-406f-ad61-fe23720894a7) ## 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: "P2/c" number: 13 Hall_symbol: "-P 2yc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.523617510000000, 0.000000000000000, -0.018682170000000 ] # a - [ 0.000000000000000, 5.794569800000000, 0.000000000000000 ] # b - [ -4.959751230000000, 0.000000000000000, 11.234220640000000 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.479612350000000, 0.250000000000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.000000000000000, 0.520387650000000, 0.750000000000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 - symbol: Ag # 5 coordinates: [ 0.500902910000000, 0.249777720000000, 0.025102540000000 ] mass: 107.868200 - symbol: Ag # 6 coordinates: [ 0.500902910000000, 0.750222280000000, 0.525102540000000 ] mass: 107.868200 - symbol: Ag # 7 coordinates: [ 0.499097090000000, 0.750222280000000, 0.974897460000000 ] mass: 107.868200 - symbol: Ag # 8 coordinates: [ 0.499097090000000, 0.249777720000000, 0.474897460000000 ] mass: 107.868200 - symbol: Sn # 9 coordinates: [ 0.500000000000000, 0.749838210000000, 0.250000000000000 ] mass: 118.710000 - symbol: Sn # 10 coordinates: [ 0.500000000000000, 0.250161790000000, 0.750000000000000 ] mass: 118.710000 - symbol: Se # 11 coordinates: [ 0.263361690000000, 0.974411600000000, 0.310879330000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.735988000000000, 0.478004190000000, 0.927701800000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.264012000000000, 0.521995810000000, 0.072298200000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.264012000000000, 0.478004190000000, 0.572298200000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.736638310000000, 0.974411600000000, 0.189120670000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.735988000000000, 0.521995810000000, 0.427701800000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.263361690000000, 0.025588400000000, 0.810879330000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.736638310000000, 0.025588400000000, 0.689120670000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.133060654912683, 0.000000000000000, 0.058744417438092 ] # a* - [ 0.000000000000000, 0.172575365301493, 0.000000000000000 ] # b* - [ 0.000221275854823, 0.000000000000000, 0.089111430625519 ] # c*unit_cell: lattice: - [ 7.523617510000000, 0.000000000000000, -0.018682170000000 ] # a - [ 0.000000000000000, 5.794569800000000, 0.000000000000000 ] # b - [ -4.959751230000000, 0.000000000000000, 11.234220640000000 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.479612350000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.000000000000000, 0.520387650000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 4 - symbol: Ag # 5 coordinates: [ 0.500902910000000, 0.249777720000000, 0.025102540000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 6 coordinates: [ 0.500902910000000, 0.750222280000000, 0.525102540000000 ] mass: 107.868200 reduced_to: 6 - symbol: Ag # 7 coordinates: [ 0.499097090000000, 0.750222280000000, 0.974897460000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 8 coordinates: [ 0.499097090000000, 0.249777720000000, 0.474897460000000 ] mass: 107.868200 reduced_to: 8 - symbol: Sn # 9 coordinates: [ 0.500000000000000, 0.749838210000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 10 coordinates: [ 0.500000000000000, 0.250161790000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.263361690000000, 0.974411600000000, 0.310879330000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.735988000000000, 0.478004190000000, 0.927701800000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.264012000000000, 0.521995810000000, 0.072298200000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.264012000000000, 0.478004190000000, 0.572298200000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.736638310000000, 0.974411600000000, 0.189120670000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.735988000000000, 0.521995810000000, 0.427701800000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.263361690000000, 0.025588400000000, 0.810879330000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.736638310000000, 0.025588400000000, 0.689120670000000 ] mass: 78.960000 reduced_to: 18supercell: lattice: - [ 15.047235020000000, 0.000000000000000, -0.037364340000000 ] # a - [ 0.000000000000000, 17.383709400000001, 0.000000000000000 ] # b - [ -4.959751230000000, 0.000000000000000, 11.234220640000000 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.159870783333333, 0.250000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.500000000000000, 0.159870783333333, 0.250000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.000000000000000, 0.493204116666667, 0.250000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.500000000000000, 0.493204116666667, 0.250000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.000000000000000, 0.826537450000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.500000000000000, 0.826537450000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 9 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 10 coordinates: [ 0.500000000000000, 0.333333333333333, 0.000000000000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 11 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 12 coordinates: [ 0.500000000000000, 0.666666666666667, 0.000000000000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 13 coordinates: [ 0.000000000000000, 0.173462550000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.500000000000000, 0.173462550000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 15 coordinates: [ 0.000000000000000, 0.506795883333333, 0.750000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 16 coordinates: [ 0.500000000000000, 0.506795883333333, 0.750000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 17 coordinates: [ 0.000000000000000, 0.840129216666667, 0.750000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 18 coordinates: [ 0.500000000000000, 0.840129216666667, 0.750000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 21 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 22 coordinates: [ 0.500000000000000, 0.333333333333333, 0.500000000000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 23 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 24 coordinates: [ 0.500000000000000, 0.666666666666667, 0.500000000000000 ] mass: 39.098300 reduced_to: 19 - symbol: Ag # 25 coordinates: [ 0.250451455000000, 0.083259240000000, 0.025102540000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 26 coordinates: [ 0.750451455000000, 0.083259240000000, 0.025102540000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 27 coordinates: [ 0.250451455000000, 0.416592573333333, 0.025102540000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 28 coordinates: [ 0.750451455000000, 0.416592573333333, 0.025102540000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 29 coordinates: [ 0.250451455000000, 0.749925906666667, 0.025102540000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 30 coordinates: [ 0.750451455000000, 0.749925906666667, 0.025102540000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 31 coordinates: [ 0.250451455000000, 0.250074093333333, 0.525102540000000 ] mass: 107.868200 reduced_to: 31 - symbol: Ag # 32 coordinates: [ 0.750451455000000, 0.250074093333333, 0.525102540000000 ] mass: 107.868200 reduced_to: 31 - symbol: Ag # 33 coordinates: [ 0.250451455000000, 0.583407426666667, 0.525102540000000 ] mass: 107.868200 reduced_to: 31 - symbol: Ag # 34 coordinates: [ 0.750451455000000, 0.583407426666667, 0.525102540000000 ] mass: 107.868200 reduced_to: 31 - symbol: Ag # 35 coordinates: [ 0.250451455000000, 0.916740760000000, 0.525102540000000 ] mass: 107.868200 reduced_to: 31 - symbol: Ag # 36 coordinates: [ 0.750451455000000, 0.916740760000000, 0.525102540000000 ] mass: 107.868200 reduced_to: 31 - symbol: Ag # 37 coordinates: [ 0.249548545000000, 0.250074093333333, 0.974897460000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 38 coordinates: [ 0.749548545000000, 0.250074093333333, 0.974897460000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 39 coordinates: [ 0.249548545000000, 0.583407426666667, 0.974897460000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 40 coordinates: [ 0.749548545000000, 0.583407426666667, 0.974897460000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 41 coordinates: [ 0.249548545000000, 0.916740760000000, 0.974897460000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 42 coordinates: [ 0.749548545000000, 0.916740760000000, 0.974897460000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 43 coordinates: [ 0.249548545000000, 0.083259240000000, 0.474897460000000 ] mass: 107.868200 reduced_to: 43 - symbol: Ag # 44 coordinates: [ 0.749548545000000, 0.083259240000000, 0.474897460000000 ] mass: 107.868200 reduced_to: 43 - symbol: Ag # 45 coordinates: [ 0.249548545000000, 0.416592573333333, 0.474897460000000 ] mass: 107.868200 reduced_to: 43 - symbol: Ag # 46 coordinates: [ 0.749548545000000, 0.416592573333333, 0.474897460000000 ] mass: 107.868200 reduced_to: 43 - symbol: Ag # 47 coordinates: [ 0.249548545000000, 0.749925906666667, 0.474897460000000 ] mass: 107.868200 reduced_to: 43 - symbol: Ag # 48 coordinates: [ 0.749548545000000, 0.749925906666667, 0.474897460000000 ] mass: 107.868200 reduced_to: 43 - symbol: Sn # 49 coordinates: [ 0.250000000000000, 0.249946070000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 50 coordinates: [ 0.750000000000000, 0.249946070000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 51 coordinates: [ 0.250000000000000, 0.583279403333333, 0.250000000000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 52 coordinates: [ 0.750000000000000, 0.583279403333333, 0.250000000000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 53 coordinates: [ 0.250000000000000, 0.916612736666667, 0.250000000000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 54 coordinates: [ 0.750000000000000, 0.916612736666667, 0.250000000000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 55 coordinates: [ 0.250000000000000, 0.083387263333333, 0.750000000000000 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 56 coordinates: [ 0.750000000000000, 0.083387263333333, 0.750000000000000 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 57 coordinates: [ 0.250000000000000, 0.416720596666667, 0.750000000000000 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 58 coordinates: [ 0.750000000000000, 0.416720596666667, 0.750000000000000 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 59 coordinates: [ 0.250000000000000, 0.750053930000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 60 coordinates: [ 0.750000000000000, 0.750053930000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 55 - symbol: Se # 61 coordinates: [ 0.131680845000000, 0.324803866666667, 0.310879330000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.631680845000000, 0.324803866666667, 0.310879330000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.131680845000000, 0.658137200000000, 0.310879330000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.631680845000000, 0.658137200000000, 0.310879330000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 65 coordinates: [ 0.131680845000000, 0.991470533333333, 0.310879330000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 66 coordinates: [ 0.631680845000000, 0.991470533333333, 0.310879330000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 67 coordinates: [ 0.367994000000000, 0.159334730000000, 0.927701800000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 68 coordinates: [ 0.867994000000000, 0.159334730000000, 0.927701800000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 69 coordinates: [ 0.367994000000000, 0.492668063333333, 0.927701800000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 70 coordinates: [ 0.867994000000000, 0.492668063333333, 0.927701800000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 71 coordinates: [ 0.367994000000000, 0.826001396666667, 0.927701800000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 72 coordinates: [ 0.867994000000000, 0.826001396666667, 0.927701800000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 73 coordinates: [ 0.132006000000000, 0.173998603333333, 0.072298200000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.632006000000000, 0.173998603333333, 0.072298200000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.132006000000000, 0.507331936666667, 0.072298200000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.632006000000000, 0.507331936666667, 0.072298200000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.132006000000000, 0.840665270000000, 0.072298200000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 78 coordinates: [ 0.632006000000000, 0.840665270000000, 0.072298200000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 79 coordinates: [ 0.132006000000000, 0.159334730000000, 0.572298200000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 80 coordinates: [ 0.632006000000000, 0.159334730000000, 0.572298200000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 81 coordinates: [ 0.132006000000000, 0.492668063333333, 0.572298200000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 82 coordinates: [ 0.632006000000000, 0.492668063333333, 0.572298200000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 83 coordinates: [ 0.132006000000000, 0.826001396666667, 0.572298200000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 84 coordinates: [ 0.632006000000000, 0.826001396666667, 0.572298200000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 85 coordinates: [ 0.368319155000000, 0.324803866666667, 0.189120670000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 86 coordinates: [ 0.868319155000000, 0.324803866666667, 0.189120670000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 87 coordinates: [ 0.368319155000000, 0.658137200000000, 0.189120670000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 88 coordinates: [ 0.868319155000000, 0.658137200000000, 0.189120670000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 89 coordinates: [ 0.368319155000000, 0.991470533333333, 0.189120670000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 90 coordinates: [ 0.868319155000000, 0.991470533333333, 0.189120670000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 91 coordinates: [ 0.367994000000000, 0.173998603333333, 0.427701800000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 92 coordinates: [ 0.867994000000000, 0.173998603333333, 0.427701800000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 93 coordinates: [ 0.367994000000000, 0.507331936666667, 0.427701800000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 94 coordinates: [ 0.867994000000000, 0.507331936666667, 0.427701800000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 95 coordinates: [ 0.367994000000000, 0.840665270000000, 0.427701800000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 96 coordinates: [ 0.867994000000000, 0.840665270000000, 0.427701800000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 97 coordinates: [ 0.131680845000000, 0.008529466666667, 0.810879330000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 98 coordinates: [ 0.631680845000000, 0.008529466666667, 0.810879330000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 99 coordinates: [ 0.131680845000000, 0.341862800000000, 0.810879330000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 100 coordinates: [ 0.631680845000000, 0.341862800000000, 0.810879330000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 101 coordinates: [ 0.131680845000000, 0.675196133333333, 0.810879330000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 102 coordinates: [ 0.631680845000000, 0.675196133333333, 0.810879330000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 103 coordinates: [ 0.368319155000000, 0.008529466666667, 0.689120670000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 104 coordinates: [ 0.868319155000000, 0.008529466666667, 0.689120670000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 105 coordinates: [ 0.368319155000000, 0.341862800000000, 0.689120670000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 106 coordinates: [ 0.868319155000000, 0.341862800000000, 0.689120670000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 107 coordinates: [ 0.368319155000000, 0.675196133333333, 0.689120670000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 108 coordinates: [ 0.868319155000000, 0.675196133333333, 0.689120670000000 ] mass: 78.960000 reduced_to: 103born_effective_charge:- # 1 (K) - [ 1.695943950000000, 0.000000000000000, 0.199861820000000 ] - [ 0.000000000000000, 1.279956880000000, 0.000000000000000 ] - [ 0.173416790000000, 0.000000000000000, 1.390493890000000 ]- # 2 (K) - [ 1.730686560000000, 0.099153840000000, 0.138618340000000 ] - [ 0.204919440000000, 1.259850730000000, -0.205964880000000 ] - [ 0.163454450000000, 0.026993700000000, 1.371410800000000 ]- # 3 (K) - [ 1.695943950000000, 0.000000000000000, 0.199861820000000 ] - [ 0.000000000000000, 1.279956880000000, 0.000000000000000 ] - [ 0.173416790000000, 0.000000000000000, 1.390493890000000 ]- # 4 (K) - [ 1.730686560000000, -0.099153840000000, 0.138618340000000 ] - [ -0.204919440000000, 1.259850730000000, 0.205964880000000 ] - [ 0.163454450000000, -0.026993700000000, 1.371410800000000 ]- # 5 (Ag) - [ 0.940994900000000, -0.230251310000000, -0.191009230000000 ] - [ -0.162136440000000, 1.077247690000000, -0.143784830000000 ] - [ -0.181519320000000, -0.097518120000000, 1.239994380000000 ]- # 6 (Ag) - [ 0.940994900000000, 0.230251310000000, -0.191009230000000 ] - [ 0.162136440000000, 1.077247690000000, 0.143784830000000 ] - [ -0.181519320000000, 0.097518120000000, 1.239994380000000 ]- # 7 (Ag) - [ 0.940994900000000, -0.230251310000000, -0.191009230000000 ] - [ -0.162136440000000, 1.077247690000000, -0.143784830000000 ] - [ -0.181519320000000, -0.097518120000000, 1.239994380000000 ]- # 8 (Ag) - [ 0.940994900000000, 0.230251310000000, -0.191009230000000 ] - [ 0.162136440000000, 1.077247690000000, 0.143784830000000 ] - [ -0.181519320000000, 0.097518120000000, 1.239994380000000 ]- # 9 (Sn) - [ 1.902588770000000, 0.000000000000000, -0.946289140000000 ] - [ 0.000000000000000, 2.344177950000000, 0.000000000000000 ] - [ -0.953875040000000, 0.000000000000000, 3.580858450000000 ]- # 10 (Sn) - [ 1.902588770000000, 0.000000000000000, -0.946289140000000 ] - [ 0.000000000000000, 2.344177950000000, 0.000000000000000 ] - [ -0.953875040000000, 0.000000000000000, 3.580858450000000 ]- # 11 (Se) - [ -1.998724870000000, 0.676054350000000, 0.406787220000000 ] - [ 0.567875830000000, -1.772144860000000, -0.091865610000000 ] - [ 0.431377440000000, -0.136463420000000, -2.027347180000000 ]- # 12 (Se) - [ -1.606879670000000, -0.186261150000000, 0.088126490000000 ] - [ -0.332402270000000, -1.747095610000000, -0.375009400000000 ] - [ 0.058643780000000, -0.485932610000000, -2.384028770000000 ]- # 13 (Se) - [ -1.606879670000000, -0.186261150000000, 0.088126490000000 ] - [ -0.332402270000000, -1.747095610000000, -0.375009400000000 ] - [ 0.058643780000000, -0.485932610000000, -2.384028770000000 ]- # 14 (Se) - [ -1.606879670000000, 0.186261150000000, 0.088126490000000 ] - [ 0.332402270000000, -1.747095610000000, 0.375009400000000 ] - [ 0.058643780000000, 0.485932610000000, -2.384028770000000 ]- # 15 (Se) - [ -1.998724870000000, -0.676054350000000, 0.406787220000000 ] - [ -0.567875830000000, -1.772144860000000, 0.091865610000000 ] - [ 0.431377440000000, 0.136463420000000, -2.027347180000000 ]- # 16 (Se) - [ -1.606879670000000, 0.186261150000000, 0.088126490000000 ] - [ 0.332402270000000, -1.747095610000000, 0.375009400000000 ] - [ 0.058643780000000, 0.485932610000000, -2.384028770000000 ]- # 17 (Se) - [ -1.998724870000000, -0.676054350000000, 0.406787220000000 ] - [ -0.567875830000000, -1.772144860000000, 0.091865610000000 ] - [ 0.431377440000000, 0.136463420000000, -2.027347180000000 ]- # 18 (Se) - [ -1.998724870000000, 0.676054350000000, 0.406787220000000 ] - 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