# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b9546f2b-57e0-4371-a0f2-626b158e9721/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 Li3SbS4 / Pmn2_1 (31) / materials id 756316](https://mdr.nims.go.jp/datasets/73e15568-b733-4396-8537-d5ec7120f82e) ## 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: "Pmn2_1" number: 31 Hall_symbol: "P 2ac -2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.930802140000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.812649680000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.368444490000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.844929880000000, 0.495822380000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.245425710000000, 0.674384960000000, 0.002530030000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.254574290000000, 0.325615040000000, 0.502530030000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.155070120000000, 0.995822380000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.745425710000000, 0.325615040000000, 0.502530030000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.754574290000000, 0.674384960000000, 0.002530030000000 ] mass: 6.941000 - symbol: Sb # 7 coordinates: [ 0.000000000000000, 0.172575990000000, 0.005340900000000 ] mass: 121.760000 - symbol: Sb # 8 coordinates: [ 0.500000000000000, 0.827424010000000, 0.505340900000000 ] mass: 121.760000 - symbol: S # 9 coordinates: [ 0.000000000000000, 0.848200920000000, 0.880119980000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.000000000000000, 0.181225310000000, 0.375219400000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.242752220000000, 0.335365080000000, 0.883668140000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.257247780000000, 0.664634920000000, 0.383668140000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.500000000000000, 0.818774690000000, 0.875219400000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.500000000000000, 0.151799080000000, 0.380119980000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.742752220000000, 0.664634920000000, 0.383668140000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.757247780000000, 0.335365080000000, 0.883668140000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.126090650396682, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.146785765740416, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.157024215500385 ] # c*unit_cell: lattice: - [ 7.930802140000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.812649680000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.368444490000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.844929880000000, 0.495822380000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.245425710000000, 0.674384960000000, 0.002530030000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.254574290000000, 0.325615040000000, 0.502530030000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.155070120000000, 0.995822380000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.745425710000000, 0.325615040000000, 0.502530030000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.754574290000000, 0.674384960000000, 0.002530030000000 ] mass: 6.941000 reduced_to: 6 - symbol: Sb # 7 coordinates: [ 0.000000000000000, 0.172575990000000, 0.005340900000000 ] mass: 121.760000 reduced_to: 7 - symbol: Sb # 8 coordinates: [ 0.500000000000000, 0.827424010000000, 0.505340900000000 ] mass: 121.760000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.000000000000000, 0.848200920000000, 0.880119980000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.000000000000000, 0.181225310000000, 0.375219400000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.242752220000000, 0.335365080000000, 0.883668140000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.257247780000000, 0.664634920000000, 0.383668140000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.500000000000000, 0.818774690000000, 0.875219400000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.500000000000000, 0.151799080000000, 0.380119980000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.742752220000000, 0.664634920000000, 0.383668140000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.757247780000000, 0.335365080000000, 0.883668140000000 ] mass: 32.065000 reduced_to: 16supercell: lattice: - [ 15.861604280000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.625299360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.736888980000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.422464940000000, 0.247911190000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.422464940000000, 0.247911190000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.922464940000000, 0.247911190000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.922464940000000, 0.247911190000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.422464940000000, 0.747911190000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.422464940000000, 0.747911190000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.922464940000000, 0.747911190000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.922464940000000, 0.747911190000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.122712855000000, 0.337192480000000, 0.001265015000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.622712855000000, 0.337192480000000, 0.001265015000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.122712855000000, 0.837192480000000, 0.001265015000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.622712855000000, 0.837192480000000, 0.001265015000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.122712855000000, 0.337192480000000, 0.501265015000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 14 coordinates: [ 0.622712855000000, 0.337192480000000, 0.501265015000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 15 coordinates: [ 0.122712855000000, 0.837192480000000, 0.501265015000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 16 coordinates: [ 0.622712855000000, 0.837192480000000, 0.501265015000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 17 coordinates: [ 0.127287145000000, 0.162807520000000, 0.251265015000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.627287145000000, 0.162807520000000, 0.251265015000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.127287145000000, 0.662807520000000, 0.251265015000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.627287145000000, 0.662807520000000, 0.251265015000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.127287145000000, 0.162807520000000, 0.751265015000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 22 coordinates: [ 0.627287145000000, 0.162807520000000, 0.751265015000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 23 coordinates: [ 0.127287145000000, 0.662807520000000, 0.751265015000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 24 coordinates: [ 0.627287145000000, 0.662807520000000, 0.751265015000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 25 coordinates: [ 0.250000000000000, 0.077535060000000, 0.497911190000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.750000000000000, 0.077535060000000, 0.497911190000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.250000000000000, 0.577535060000000, 0.497911190000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.750000000000000, 0.577535060000000, 0.497911190000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.250000000000000, 0.077535060000000, 0.997911190000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 30 coordinates: [ 0.750000000000000, 0.077535060000000, 0.997911190000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 31 coordinates: [ 0.250000000000000, 0.577535060000000, 0.997911190000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 32 coordinates: [ 0.750000000000000, 0.577535060000000, 0.997911190000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 33 coordinates: [ 0.372712855000000, 0.162807520000000, 0.251265015000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 34 coordinates: [ 0.872712855000000, 0.162807520000000, 0.251265015000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 35 coordinates: [ 0.372712855000000, 0.662807520000000, 0.251265015000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 36 coordinates: [ 0.872712855000000, 0.662807520000000, 0.251265015000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 37 coordinates: [ 0.372712855000000, 0.162807520000000, 0.751265015000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 38 coordinates: [ 0.872712855000000, 0.162807520000000, 0.751265015000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 39 coordinates: [ 0.372712855000000, 0.662807520000000, 0.751265015000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 40 coordinates: [ 0.872712855000000, 0.662807520000000, 0.751265015000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 41 coordinates: [ 0.377287145000000, 0.337192480000000, 0.001265015000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 42 coordinates: [ 0.877287145000000, 0.337192480000000, 0.001265015000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 43 coordinates: [ 0.377287145000000, 0.837192480000000, 0.001265015000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 44 coordinates: [ 0.877287145000000, 0.837192480000000, 0.001265015000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 45 coordinates: [ 0.377287145000000, 0.337192480000000, 0.501265015000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 46 coordinates: [ 0.877287145000000, 0.337192480000000, 0.501265015000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 47 coordinates: [ 0.377287145000000, 0.837192480000000, 0.501265015000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 48 coordinates: [ 0.877287145000000, 0.837192480000000, 0.501265015000000 ] mass: 6.941000 reduced_to: 41 - symbol: Sb # 49 coordinates: [ 0.000000000000000, 0.086287995000000, 0.002670450000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 50 coordinates: [ 0.500000000000000, 0.086287995000000, 0.002670450000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 51 coordinates: [ 0.000000000000000, 0.586287995000000, 0.002670450000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 52 coordinates: [ 0.500000000000000, 0.586287995000000, 0.002670450000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 53 coordinates: [ 0.000000000000000, 0.086287995000000, 0.502670450000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 54 coordinates: [ 0.500000000000000, 0.086287995000000, 0.502670450000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 55 coordinates: [ 0.000000000000000, 0.586287995000000, 0.502670450000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 56 coordinates: [ 0.500000000000000, 0.586287995000000, 0.502670450000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 57 coordinates: [ 0.250000000000000, 0.413712005000000, 0.252670450000000 ] mass: 121.760000 reduced_to: 57 - symbol: Sb # 58 coordinates: [ 0.750000000000000, 0.413712005000000, 0.252670450000000 ] mass: 121.760000 reduced_to: 57 - symbol: Sb # 59 coordinates: [ 0.250000000000000, 0.913712005000000, 0.252670450000000 ] mass: 121.760000 reduced_to: 57 - symbol: Sb # 60 coordinates: [ 0.750000000000000, 0.913712005000000, 0.252670450000000 ] mass: 121.760000 reduced_to: 57 - symbol: Sb # 61 coordinates: [ 0.250000000000000, 0.413712005000000, 0.752670450000000 ] mass: 121.760000 reduced_to: 57 - symbol: Sb # 62 coordinates: [ 0.750000000000000, 0.413712005000000, 0.752670450000000 ] mass: 121.760000 reduced_to: 57 - symbol: Sb # 63 coordinates: [ 0.250000000000000, 0.913712005000000, 0.752670450000000 ] mass: 121.760000 reduced_to: 57 - symbol: Sb # 64 coordinates: [ 0.750000000000000, 0.913712005000000, 0.752670450000000 ] mass: 121.760000 reduced_to: 57 - symbol: S # 65 coordinates: [ 0.000000000000000, 0.424100460000000, 0.440059990000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.500000000000000, 0.424100460000000, 0.440059990000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.000000000000000, 0.924100460000000, 0.440059990000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.500000000000000, 0.924100460000000, 0.440059990000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.000000000000000, 0.424100460000000, 0.940059990000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 70 coordinates: [ 0.500000000000000, 0.424100460000000, 0.940059990000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 71 coordinates: [ 0.000000000000000, 0.924100460000000, 0.940059990000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 72 coordinates: [ 0.500000000000000, 0.924100460000000, 0.940059990000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 73 coordinates: [ 0.000000000000000, 0.090612655000000, 0.187609700000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.500000000000000, 0.090612655000000, 0.187609700000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.000000000000000, 0.590612655000000, 0.187609700000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.500000000000000, 0.590612655000000, 0.187609700000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.000000000000000, 0.090612655000000, 0.687609700000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 78 coordinates: [ 0.500000000000000, 0.090612655000000, 0.687609700000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 79 coordinates: [ 0.000000000000000, 0.590612655000000, 0.687609700000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 80 coordinates: [ 0.500000000000000, 0.590612655000000, 0.687609700000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 81 coordinates: [ 0.121376110000000, 0.167682540000000, 0.441834070000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 82 coordinates: [ 0.621376110000000, 0.167682540000000, 0.441834070000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 83 coordinates: [ 0.121376110000000, 0.667682540000000, 0.441834070000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 84 coordinates: [ 0.621376110000000, 0.667682540000000, 0.441834070000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 85 coordinates: [ 0.121376110000000, 0.167682540000000, 0.941834070000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 86 coordinates: [ 0.621376110000000, 0.167682540000000, 0.941834070000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 87 coordinates: [ 0.121376110000000, 0.667682540000000, 0.941834070000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 88 coordinates: [ 0.621376110000000, 0.667682540000000, 0.941834070000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 89 coordinates: [ 0.128623890000000, 0.332317460000000, 0.191834070000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 90 coordinates: [ 0.628623890000000, 0.332317460000000, 0.191834070000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 91 coordinates: [ 0.128623890000000, 0.832317460000000, 0.191834070000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 92 coordinates: [ 0.628623890000000, 0.832317460000000, 0.191834070000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 93 coordinates: [ 0.128623890000000, 0.332317460000000, 0.691834070000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 94 coordinates: [ 0.628623890000000, 0.332317460000000, 0.691834070000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 95 coordinates: [ 0.128623890000000, 0.832317460000000, 0.691834070000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 96 coordinates: [ 0.628623890000000, 0.832317460000000, 0.691834070000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 97 coordinates: [ 0.250000000000000, 0.409387345000000, 0.437609700000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 98 coordinates: [ 0.750000000000000, 0.409387345000000, 0.437609700000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 99 coordinates: [ 0.250000000000000, 0.909387345000000, 0.437609700000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 100 coordinates: [ 0.750000000000000, 0.909387345000000, 0.437609700000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 101 coordinates: [ 0.250000000000000, 0.409387345000000, 0.937609700000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 102 coordinates: [ 0.750000000000000, 0.409387345000000, 0.937609700000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 103 coordinates: [ 0.250000000000000, 0.909387345000000, 0.937609700000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 104 coordinates: [ 0.750000000000000, 0.909387345000000, 0.937609700000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 105 coordinates: [ 0.250000000000000, 0.075899540000000, 0.190059990000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 106 coordinates: [ 0.750000000000000, 0.075899540000000, 0.190059990000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 107 coordinates: [ 0.250000000000000, 0.575899540000000, 0.190059990000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 108 coordinates: [ 0.750000000000000, 0.575899540000000, 0.190059990000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 109 coordinates: [ 0.250000000000000, 0.075899540000000, 0.690059990000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 110 coordinates: [ 0.750000000000000, 0.075899540000000, 0.690059990000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 111 coordinates: [ 0.250000000000000, 0.575899540000000, 0.690059990000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 112 coordinates: [ 0.750000000000000, 0.575899540000000, 0.690059990000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 113 coordinates: [ 0.371376110000000, 0.332317460000000, 0.191834070000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 114 coordinates: [ 0.871376110000000, 0.332317460000000, 0.191834070000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 115 coordinates: [ 0.371376110000000, 0.832317460000000, 0.191834070000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 116 coordinates: [ 0.871376110000000, 0.832317460000000, 0.191834070000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 117 coordinates: [ 0.371376110000000, 0.332317460000000, 0.691834070000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 118 coordinates: [ 0.871376110000000, 0.332317460000000, 0.691834070000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 119 coordinates: [ 0.371376110000000, 0.832317460000000, 0.691834070000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 120 coordinates: [ 0.871376110000000, 0.832317460000000, 0.691834070000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 121 coordinates: [ 0.378623890000000, 0.167682540000000, 0.441834070000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 122 coordinates: [ 0.878623890000000, 0.167682540000000, 0.441834070000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 123 coordinates: [ 0.378623890000000, 0.667682540000000, 0.441834070000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 124 coordinates: [ 0.878623890000000, 0.667682540000000, 0.441834070000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 125 coordinates: [ 0.378623890000000, 0.167682540000000, 0.941834070000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 126 coordinates: [ 0.878623890000000, 0.167682540000000, 0.941834070000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 127 coordinates: [ 0.378623890000000, 0.667682540000000, 0.941834070000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 128 coordinates: [ 0.878623890000000, 0.667682540000000, 0.941834070000000 ] mass: 32.065000 reduced_to: 121born_effective_charge:- # 1 (Li) - [ 1.240196420000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.874438110000000, 0.130941810000000 ] - [ 0.000000000000000, -0.278276640000000, 1.077648190000000 ]- # 2 (Li) - [ 0.916963210000000, 0.148537430000000, 0.244887160000000 ] - [ -0.260438730000000, 1.117841370000000, 0.031539160000000 ] - [ -0.231269010000000, -0.139156830000000, 1.046081570000000 ]- # 3 (Li) - [ 0.916963210000000, 0.148537430000000, -0.244887160000000 ] - [ -0.260438730000000, 1.117841370000000, -0.031539160000000 ] - [ 0.231269010000000, 0.139156830000000, 1.046081570000000 ]- # 4 (Li) - [ 1.240196420000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.874438110000000, -0.130941810000000 ] - [ 0.000000000000000, 0.278276640000000, 1.077648190000000 ]- # 5 (Li) - [ 0.916963210000000, -0.148537430000000, 0.244887160000000 ] - [ 0.260438730000000, 1.117841370000000, -0.031539160000000 ] - [ -0.231269010000000, 0.139156830000000, 1.046081570000000 ]- # 6 (Li) - [ 0.916963210000000, -0.148537430000000, -0.244887160000000 ] - [ 0.260438730000000, 1.117841370000000, 0.031539160000000 ] - [ 0.231269010000000, -0.139156830000000, 1.046081570000000 ]- # 7 (Sb) - [ 3.008313940000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.646965000000000, 0.115167550000000 ] - [ 0.000000000000000, 0.066540180000000, 3.146918040000000 ]- # 8 (Sb) - [ 3.008313940000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.646965000000000, -0.115167550000000 ] - [ 0.000000000000000, -0.066540180000000, 3.146918040000000 ]- # 9 (S) - [ -1.138786910000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.850767160000000, -0.248296280000000 ] - 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