# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f55e5680-6376-4799-b8c6-6cf3e488daa2/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 Li5SbS4 / Immm (71) / materials id 768197](https://mdr.nims.go.jp/datasets/07b8d58f-a389-4403-a525-2d9f07d4f051) ## 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: - [ -1.932650100000000, 3.533609625000000, 6.625130620000000 ] # a - [ 1.932650100000000, -3.533609625000000, 6.625130620000000 ] # b - [ 1.932650100000000, 3.533609625000000, -6.625130620000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.388200780000000, 0.678301790000000, 0.709898990000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.968402800000000, 0.678301790000000, 0.290101010000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.031597200000000, 0.321698210000000, 0.709898990000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.611799220000000, 0.321698210000000, 0.290101010000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Sb # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 - symbol: S # 7 coordinates: [ 0.729175000000000, 0.500000000000000, 0.229175000000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.211193150000000, 0.211193150000000, 0.000000000000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.788806850000000, 0.788806850000000, 0.000000000000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.270825000000000, 0.500000000000000, 0.770825000000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.141498369390478, 0.075470210125457 ] # a* - [ 0.258712117625431, 0.000000000000000, 0.075470210125457 ] # b* - [ 0.258712117625431, 0.141498369390478, 0.000000000000000 ] # c*unit_cell: lattice: - [ 3.865300200000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.067219250000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.250261240000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.209898990000000, 0.178301790000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.790101010000000, 0.178301790000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.709898990000000, 0.321698210000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.290101010000000, 0.321698210000000 ] 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, 0.709898990000000, 0.678301790000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.290101010000000, 0.678301790000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.209898990000000, 0.821698210000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 9 coordinates: [ 0.500000000000000, 0.790101010000000, 0.821698210000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Sb # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 11 - symbol: Sb # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 11 - symbol: S # 13 coordinates: [ 0.500000000000000, 0.729175000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.211193150000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.288806850000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.000000000000000, 0.770825000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.000000000000000, 0.229175000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.711193150000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.788806850000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 20 coordinates: [ 0.500000000000000, 0.270825000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 16supercell: lattice: - [ 11.595900600000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.134438500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.250261240000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.166666666666667, 0.104949495000000, 0.178301790000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.104949495000000, 0.178301790000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.833333333333333, 0.104949495000000, 0.178301790000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.166666666666667, 0.604949495000000, 0.178301790000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.500000000000000, 0.604949495000000, 0.178301790000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.833333333333333, 0.604949495000000, 0.178301790000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.166666666666667, 0.395050505000000, 0.178301790000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.395050505000000, 0.178301790000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.833333333333333, 0.395050505000000, 0.178301790000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 10 coordinates: [ 0.166666666666667, 0.895050505000000, 0.178301790000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 11 coordinates: [ 0.500000000000000, 0.895050505000000, 0.178301790000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 12 coordinates: [ 0.833333333333333, 0.895050505000000, 0.178301790000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.354949495000000, 0.321698210000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.333333333333333, 0.354949495000000, 0.321698210000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.666666666666667, 0.354949495000000, 0.321698210000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.000000000000000, 0.854949495000000, 0.321698210000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.333333333333333, 0.854949495000000, 0.321698210000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 18 coordinates: [ 0.666666666666667, 0.854949495000000, 0.321698210000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 19 coordinates: [ 0.000000000000000, 0.145050505000000, 0.321698210000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.333333333333333, 0.145050505000000, 0.321698210000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.666666666666667, 0.145050505000000, 0.321698210000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 22 coordinates: [ 0.000000000000000, 0.645050505000000, 0.321698210000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 23 coordinates: [ 0.333333333333333, 0.645050505000000, 0.321698210000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 24 coordinates: [ 0.666666666666667, 0.645050505000000, 0.321698210000000 ] 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, 0.354949495000000, 0.678301790000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 32 coordinates: [ 0.333333333333333, 0.354949495000000, 0.678301790000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 33 coordinates: [ 0.666666666666667, 0.354949495000000, 0.678301790000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 34 coordinates: [ 0.000000000000000, 0.854949495000000, 0.678301790000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 35 coordinates: [ 0.333333333333333, 0.854949495000000, 0.678301790000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 36 coordinates: [ 0.666666666666667, 0.854949495000000, 0.678301790000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 37 coordinates: [ 0.000000000000000, 0.145050505000000, 0.678301790000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 38 coordinates: [ 0.333333333333333, 0.145050505000000, 0.678301790000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 39 coordinates: [ 0.666666666666667, 0.145050505000000, 0.678301790000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 40 coordinates: [ 0.000000000000000, 0.645050505000000, 0.678301790000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 41 coordinates: [ 0.333333333333333, 0.645050505000000, 0.678301790000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 42 coordinates: [ 0.666666666666667, 0.645050505000000, 0.678301790000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 43 coordinates: [ 0.166666666666667, 0.104949495000000, 0.821698210000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 44 coordinates: [ 0.500000000000000, 0.104949495000000, 0.821698210000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 45 coordinates: [ 0.833333333333333, 0.104949495000000, 0.821698210000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 46 coordinates: [ 0.166666666666667, 0.604949495000000, 0.821698210000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 47 coordinates: [ 0.500000000000000, 0.604949495000000, 0.821698210000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 48 coordinates: [ 0.833333333333333, 0.604949495000000, 0.821698210000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 49 coordinates: [ 0.166666666666667, 0.395050505000000, 0.821698210000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 50 coordinates: [ 0.500000000000000, 0.395050505000000, 0.821698210000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 51 coordinates: [ 0.833333333333333, 0.395050505000000, 0.821698210000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 52 coordinates: [ 0.166666666666667, 0.895050505000000, 0.821698210000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 53 coordinates: [ 0.500000000000000, 0.895050505000000, 0.821698210000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 54 coordinates: [ 0.833333333333333, 0.895050505000000, 0.821698210000000 ] 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: Sb # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 61 - symbol: Sb # 62 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 61 - symbol: Sb # 63 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 61 - symbol: Sb # 64 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 61 - symbol: Sb # 65 coordinates: [ 0.333333333333333, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 61 - symbol: Sb # 66 coordinates: [ 0.666666666666667, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 61 - symbol: Sb # 67 coordinates: [ 0.166666666666667, 0.250000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 61 - symbol: Sb # 68 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 61 - symbol: Sb # 69 coordinates: [ 0.833333333333333, 0.250000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 61 - symbol: Sb # 70 coordinates: [ 0.166666666666667, 0.750000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 61 - symbol: Sb # 71 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 61 - symbol: Sb # 72 coordinates: [ 0.833333333333333, 0.750000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 61 - symbol: S # 73 coordinates: [ 0.166666666666667, 0.364587500000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.500000000000000, 0.364587500000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.833333333333333, 0.364587500000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.166666666666667, 0.864587500000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.500000000000000, 0.864587500000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 78 coordinates: [ 0.833333333333333, 0.864587500000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 79 coordinates: [ 0.000000000000000, 0.000000000000000, 0.211193150000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 80 coordinates: [ 0.333333333333333, 0.000000000000000, 0.211193150000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 81 coordinates: [ 0.666666666666667, 0.000000000000000, 0.211193150000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 82 coordinates: [ 0.000000000000000, 0.500000000000000, 0.211193150000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 83 coordinates: [ 0.333333333333333, 0.500000000000000, 0.211193150000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 84 coordinates: [ 0.666666666666667, 0.500000000000000, 0.211193150000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 85 coordinates: [ 0.166666666666667, 0.250000000000000, 0.288806850000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 86 coordinates: [ 0.500000000000000, 0.250000000000000, 0.288806850000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 87 coordinates: [ 0.833333333333333, 0.250000000000000, 0.288806850000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 88 coordinates: [ 0.166666666666667, 0.750000000000000, 0.288806850000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 89 coordinates: [ 0.500000000000000, 0.750000000000000, 0.288806850000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 90 coordinates: [ 0.833333333333333, 0.750000000000000, 0.288806850000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 91 coordinates: [ 0.000000000000000, 0.385412500000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 92 coordinates: [ 0.333333333333333, 0.385412500000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 93 coordinates: [ 0.666666666666667, 0.385412500000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 94 coordinates: [ 0.000000000000000, 0.885412500000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 95 coordinates: [ 0.333333333333333, 0.885412500000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 96 coordinates: [ 0.666666666666667, 0.885412500000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 97 coordinates: [ 0.000000000000000, 0.114587500000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 98 coordinates: [ 0.333333333333333, 0.114587500000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 99 coordinates: [ 0.666666666666667, 0.114587500000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 100 coordinates: [ 0.000000000000000, 0.614587500000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 101 coordinates: [ 0.333333333333333, 0.614587500000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 102 coordinates: [ 0.666666666666667, 0.614587500000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 103 coordinates: [ 0.166666666666667, 0.250000000000000, 0.711193150000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 104 coordinates: [ 0.500000000000000, 0.250000000000000, 0.711193150000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 105 coordinates: [ 0.833333333333333, 0.250000000000000, 0.711193150000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 106 coordinates: [ 0.166666666666667, 0.750000000000000, 0.711193150000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 107 coordinates: [ 0.500000000000000, 0.750000000000000, 0.711193150000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 108 coordinates: [ 0.833333333333333, 0.750000000000000, 0.711193150000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.788806850000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 110 coordinates: [ 0.333333333333333, 0.000000000000000, 0.788806850000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 111 coordinates: [ 0.666666666666667, 0.000000000000000, 0.788806850000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 112 coordinates: [ 0.000000000000000, 0.500000000000000, 0.788806850000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 113 coordinates: [ 0.333333333333333, 0.500000000000000, 0.788806850000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 114 coordinates: [ 0.666666666666667, 0.500000000000000, 0.788806850000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 115 coordinates: [ 0.166666666666667, 0.135412500000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 116 coordinates: [ 0.500000000000000, 0.135412500000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 117 coordinates: [ 0.833333333333333, 0.135412500000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 118 coordinates: [ 0.166666666666667, 0.635412500000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 119 coordinates: [ 0.500000000000000, 0.635412500000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 120 coordinates: [ 0.833333333333333, 0.635412500000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 91born_effective_charge:- # 1 (Li) - [ 0.922990490000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 0.905657550000000, 0.373140680000000 ] - [ -0.000000000000000, 0.675324090000000, 0.936064280000000 ]- # 2 (Li) - [ 0.922990490000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 0.905657550000000, -0.373140680000000 ] - [ 0.000000000000000, -0.675324090000000, 0.936064280000000 ]- # 3 (Li) - [ 0.922990490000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 0.905657550000000, -0.373140680000000 ] - [ 0.000000000000000, -0.675324090000000, 0.936064280000000 ]- # 4 (Li) - [ 0.922990490000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 0.905657550000000, 0.373140680000000 ] - [ -0.000000000000000, 0.675324090000000, 0.936064280000000 ]- # 5 (Li) - [ 1.922455920000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.206310930000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 0.897553870000000 ]- # 6 (Sb) - [ 6.985983590000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.453710810000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 4.065398110000000 ]- # 7 (S) - [ -4.570767840000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -2.599076880000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -1.355070380000000 ]- # 8 (S) - [ -1.729432900000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.542249100000000, -0.000000000000000 ] - 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