# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/52c54529-ea54-4a33-af1e-0efa5b8e5796/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 Li5BiS4 / Immm (71) / materials id 755139](https://mdr.nims.go.jp/datasets/3e5193be-97d6-4458-8314-f02751fa5d70) ## 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: "Immm" number: 71 Hall_symbol: "-I 2 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -1.953273990000000, 3.577894970000000, 6.662398525000000 ] # a - [ 1.953273990000000, -3.577894970000000, 6.662398525000000 ] # b - [ 1.953273990000000, 3.577894970000000, -6.662398525000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.969163480000000, 0.678606080000000, 0.290557400000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.388048680000000, 0.678606080000000, 0.709442600000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.611951320000000, 0.321393920000000, 0.290557400000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.030836520000000, 0.321393920000000, 0.709442600000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Bi # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 208.980400 - symbol: S # 7 coordinates: [ 0.275808810000000, 0.500000000000000, 0.775808810000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.213903050000000, 0.213903050000000, 0.000000000000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.786096950000000, 0.786096950000000, 0.000000000000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.724191190000000, 0.500000000000000, 0.224191190000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.139746975300396, 0.075048047354687 ] # a* - [ 0.255980473072290, 0.000000000000000, 0.075048047354687 ] # b* - [ 0.255980473072290, 0.139746975300396, 0.000000000000000 ] # c*unit_cell: lattice: - [ 3.906547980000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.155789940000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.324797050000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.790557400000000, 0.178606080000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.209442600000000, 0.178606080000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.290557400000000, 0.321393920000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.709442600000000, 0.321393920000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.000000000000000, 0.290557400000000, 0.678606080000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.709442600000000, 0.678606080000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.790557400000000, 0.821393920000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 9 coordinates: [ 0.500000000000000, 0.209442600000000, 0.821393920000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Bi # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 11 - symbol: Bi # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 11 - symbol: S # 13 coordinates: [ 0.000000000000000, 0.775808810000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.213903050000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.286096950000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.500000000000000, 0.724191190000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.500000000000000, 0.275808810000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.713903050000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.786096950000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 20 coordinates: [ 0.000000000000000, 0.224191190000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 16supercell: lattice: - [ 11.719643940000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.311579880000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.324797050000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.166666666666667, 0.395278700000000, 0.178606080000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.395278700000000, 0.178606080000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.833333333333333, 0.395278700000000, 0.178606080000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.166666666666667, 0.895278700000000, 0.178606080000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.500000000000000, 0.895278700000000, 0.178606080000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.833333333333333, 0.895278700000000, 0.178606080000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.166666666666667, 0.104721300000000, 0.178606080000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.104721300000000, 0.178606080000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.833333333333333, 0.104721300000000, 0.178606080000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 10 coordinates: [ 0.166666666666667, 0.604721300000000, 0.178606080000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 11 coordinates: [ 0.500000000000000, 0.604721300000000, 0.178606080000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 12 coordinates: [ 0.833333333333333, 0.604721300000000, 0.178606080000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.145278700000000, 0.321393920000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.333333333333333, 0.145278700000000, 0.321393920000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.666666666666667, 0.145278700000000, 0.321393920000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.000000000000000, 0.645278700000000, 0.321393920000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.333333333333333, 0.645278700000000, 0.321393920000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 18 coordinates: [ 0.666666666666667, 0.645278700000000, 0.321393920000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 19 coordinates: [ 0.000000000000000, 0.354721300000000, 0.321393920000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.333333333333333, 0.354721300000000, 0.321393920000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.666666666666667, 0.354721300000000, 0.321393920000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 22 coordinates: [ 0.000000000000000, 0.854721300000000, 0.321393920000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 23 coordinates: [ 0.333333333333333, 0.854721300000000, 0.321393920000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 24 coordinates: [ 0.666666666666667, 0.854721300000000, 0.321393920000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 25 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.333333333333333, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.666666666666667, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.333333333333333, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 30 coordinates: [ 0.666666666666667, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 31 coordinates: [ 0.000000000000000, 0.145278700000000, 0.678606080000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 32 coordinates: [ 0.333333333333333, 0.145278700000000, 0.678606080000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 33 coordinates: [ 0.666666666666667, 0.145278700000000, 0.678606080000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 34 coordinates: [ 0.000000000000000, 0.645278700000000, 0.678606080000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 35 coordinates: [ 0.333333333333333, 0.645278700000000, 0.678606080000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 36 coordinates: [ 0.666666666666667, 0.645278700000000, 0.678606080000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 37 coordinates: [ 0.000000000000000, 0.354721300000000, 0.678606080000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 38 coordinates: [ 0.333333333333333, 0.354721300000000, 0.678606080000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 39 coordinates: [ 0.666666666666667, 0.354721300000000, 0.678606080000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 40 coordinates: [ 0.000000000000000, 0.854721300000000, 0.678606080000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 41 coordinates: [ 0.333333333333333, 0.854721300000000, 0.678606080000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 42 coordinates: [ 0.666666666666667, 0.854721300000000, 0.678606080000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 43 coordinates: [ 0.166666666666667, 0.395278700000000, 0.821393920000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 44 coordinates: [ 0.500000000000000, 0.395278700000000, 0.821393920000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 45 coordinates: [ 0.833333333333333, 0.395278700000000, 0.821393920000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 46 coordinates: [ 0.166666666666667, 0.895278700000000, 0.821393920000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 47 coordinates: [ 0.500000000000000, 0.895278700000000, 0.821393920000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 48 coordinates: [ 0.833333333333333, 0.895278700000000, 0.821393920000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 49 coordinates: [ 0.166666666666667, 0.104721300000000, 0.821393920000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 50 coordinates: [ 0.500000000000000, 0.104721300000000, 0.821393920000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 51 coordinates: [ 0.833333333333333, 0.104721300000000, 0.821393920000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 52 coordinates: [ 0.166666666666667, 0.604721300000000, 0.821393920000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 53 coordinates: [ 0.500000000000000, 0.604721300000000, 0.821393920000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 54 coordinates: [ 0.833333333333333, 0.604721300000000, 0.821393920000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 55 coordinates: [ 0.166666666666667, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 56 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 57 coordinates: [ 0.833333333333333, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 58 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 59 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 60 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Bi # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 61 - symbol: Bi # 62 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 61 - symbol: Bi # 63 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 61 - symbol: Bi # 64 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 61 - symbol: Bi # 65 coordinates: [ 0.333333333333333, 0.500000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 61 - symbol: Bi # 66 coordinates: [ 0.666666666666667, 0.500000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 61 - symbol: Bi # 67 coordinates: [ 0.166666666666667, 0.250000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 61 - symbol: Bi # 68 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 61 - symbol: Bi # 69 coordinates: [ 0.833333333333333, 0.250000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 61 - symbol: Bi # 70 coordinates: [ 0.166666666666667, 0.750000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 61 - symbol: Bi # 71 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 61 - symbol: Bi # 72 coordinates: [ 0.833333333333333, 0.750000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 61 - symbol: S # 73 coordinates: [ 0.000000000000000, 0.387904405000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.333333333333333, 0.387904405000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.666666666666667, 0.387904405000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.000000000000000, 0.887904405000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.333333333333333, 0.887904405000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 78 coordinates: [ 0.666666666666667, 0.887904405000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 79 coordinates: [ 0.000000000000000, 0.000000000000000, 0.213903050000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 80 coordinates: [ 0.333333333333333, 0.000000000000000, 0.213903050000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 81 coordinates: [ 0.666666666666667, 0.000000000000000, 0.213903050000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 82 coordinates: [ 0.000000000000000, 0.500000000000000, 0.213903050000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 83 coordinates: [ 0.333333333333333, 0.500000000000000, 0.213903050000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 84 coordinates: [ 0.666666666666667, 0.500000000000000, 0.213903050000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 85 coordinates: [ 0.166666666666667, 0.250000000000000, 0.286096950000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 86 coordinates: [ 0.500000000000000, 0.250000000000000, 0.286096950000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 87 coordinates: [ 0.833333333333333, 0.250000000000000, 0.286096950000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 88 coordinates: [ 0.166666666666667, 0.750000000000000, 0.286096950000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 89 coordinates: [ 0.500000000000000, 0.750000000000000, 0.286096950000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 90 coordinates: [ 0.833333333333333, 0.750000000000000, 0.286096950000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 91 coordinates: [ 0.166666666666667, 0.362095595000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 92 coordinates: [ 0.500000000000000, 0.362095595000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 93 coordinates: [ 0.833333333333333, 0.362095595000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 94 coordinates: [ 0.166666666666667, 0.862095595000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 95 coordinates: [ 0.500000000000000, 0.862095595000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 96 coordinates: [ 0.833333333333333, 0.862095595000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 97 coordinates: [ 0.166666666666667, 0.137904405000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 98 coordinates: [ 0.500000000000000, 0.137904405000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 99 coordinates: [ 0.833333333333333, 0.137904405000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 100 coordinates: [ 0.166666666666667, 0.637904405000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 101 coordinates: [ 0.500000000000000, 0.637904405000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 102 coordinates: [ 0.833333333333333, 0.637904405000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 103 coordinates: [ 0.166666666666667, 0.250000000000000, 0.713903050000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 104 coordinates: [ 0.500000000000000, 0.250000000000000, 0.713903050000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 105 coordinates: [ 0.833333333333333, 0.250000000000000, 0.713903050000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 106 coordinates: [ 0.166666666666667, 0.750000000000000, 0.713903050000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 107 coordinates: [ 0.500000000000000, 0.750000000000000, 0.713903050000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 108 coordinates: [ 0.833333333333333, 0.750000000000000, 0.713903050000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.786096950000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 110 coordinates: [ 0.333333333333333, 0.000000000000000, 0.786096950000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 111 coordinates: [ 0.666666666666667, 0.000000000000000, 0.786096950000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 112 coordinates: [ 0.000000000000000, 0.500000000000000, 0.786096950000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 113 coordinates: [ 0.333333333333333, 0.500000000000000, 0.786096950000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 114 coordinates: [ 0.666666666666667, 0.500000000000000, 0.786096950000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 115 coordinates: [ 0.000000000000000, 0.112095595000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 116 coordinates: [ 0.333333333333333, 0.112095595000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 117 coordinates: [ 0.666666666666667, 0.112095595000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 118 coordinates: [ 0.000000000000000, 0.612095595000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 119 coordinates: [ 0.333333333333333, 0.612095595000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 120 coordinates: [ 0.666666666666667, 0.612095595000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 91born_effective_charge:- # 1 (Li) - [ 0.930310770000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 0.938014050000000, -0.342200840000000 ] - [ -0.000000000000000, -0.599617100000000, 0.943341340000000 ]- # 2 (Li) - [ 0.930310770000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.938014050000000, 0.342200840000000 ] - [ 0.000000000000000, 0.599617100000000, 0.943341340000000 ]- # 3 (Li) - [ 0.930310770000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.938014050000000, 0.342200840000000 ] - [ 0.000000000000000, 0.599617100000000, 0.943341340000000 ]- # 4 (Li) - [ 0.930310770000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 0.938014050000000, -0.342200840000000 ] - [ -0.000000000000000, -0.599617100000000, 0.943341340000000 ]- # 5 (Li) - [ 1.906171760000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.167018610000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 0.854848370000000 ]- # 6 (Bi) - [ 6.270277670000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.675895710000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.944013700000001 ]- # 7 (S) - [ -4.157512000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.679646180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.446547070000000 ]- # 8 (S) - [ -1.791334260000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.617839070000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -2.839566650000000 ]- # 9 (S) - 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