# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/396227c1-a0ba-4073-81ff-73fab4c45710/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 Sr4Sb2O / I4/mmm (139) / materials id 755293](https://mdr.nims.go.jp/datasets/add18fea-17ec-4729-82d8-7862367ef7c5) ## 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: "I4/mmm" number: 139 Hall_symbol: "-I 4 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, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -2.468596000000000, 2.468596000000000, 8.564403210000000 ] # a - [ 2.468596000000000, -2.468596000000000, 8.564403210000000 ] # b - [ 2.468596000000000, 2.468596000000000, -8.564403210000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.168233630000000, 0.168233630000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.500000000000000, 1.000000000000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.831766370000000, 0.831766370000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sb # 5 coordinates: [ 0.637998700000000, 0.637998700000000, 0.000000000000000 ] mass: 121.760000 - symbol: Sb # 6 coordinates: [ 0.362001300000000, 0.362001300000000, 0.000000000000000 ] mass: 121.760000 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.202544280230544, 0.058381184040493 ] # a* - [ 0.202544280230544, 0.000000000000000, 0.058381184040493 ] # b* - [ 0.202544280230544, 0.202544280230544, 0.000000000000000 ] # c*unit_cell: lattice: - [ 4.937192000000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.937192000000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.128806420000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.168233630000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.331766370000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.668233630000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.831766370000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sb # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.137998700000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.362001300000000 ] mass: 121.760000 reduced_to: 10 - symbol: Sb # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.637998700000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.862001300000000 ] mass: 121.760000 reduced_to: 10 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 13supercell: lattice: - [ 14.811575999999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.811575999999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.128806420000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.168233630000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.168233630000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.168233630000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.168233630000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.168233630000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.168233630000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.168233630000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.168233630000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.168233630000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 10 coordinates: [ 0.000000000000000, 0.166666666666667, 0.000000000000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 11 coordinates: [ 0.333333333333333, 0.166666666666667, 0.000000000000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 12 coordinates: [ 0.666666666666667, 0.166666666666667, 0.000000000000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 14 coordinates: [ 0.333333333333333, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 15 coordinates: [ 0.666666666666667, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 16 coordinates: [ 0.000000000000000, 0.833333333333333, 0.000000000000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 17 coordinates: [ 0.333333333333333, 0.833333333333333, 0.000000000000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 18 coordinates: [ 0.666666666666667, 0.833333333333333, 0.000000000000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 19 coordinates: [ 0.166666666666667, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 21 coordinates: [ 0.833333333333333, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 22 coordinates: [ 0.166666666666667, 0.333333333333333, 0.000000000000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 23 coordinates: [ 0.500000000000000, 0.333333333333333, 0.000000000000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 24 coordinates: [ 0.833333333333333, 0.333333333333333, 0.000000000000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 25 coordinates: [ 0.166666666666667, 0.666666666666667, 0.000000000000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 26 coordinates: [ 0.500000000000000, 0.666666666666667, 0.000000000000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 27 coordinates: [ 0.833333333333333, 0.666666666666667, 0.000000000000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 28 coordinates: [ 0.166666666666667, 0.166666666666667, 0.331766370000000 ] mass: 87.620000 reduced_to: 28 - symbol: Sr # 29 coordinates: [ 0.500000000000000, 0.166666666666667, 0.331766370000000 ] mass: 87.620000 reduced_to: 28 - symbol: Sr # 30 coordinates: [ 0.833333333333333, 0.166666666666667, 0.331766370000000 ] mass: 87.620000 reduced_to: 28 - symbol: Sr # 31 coordinates: [ 0.166666666666667, 0.500000000000000, 0.331766370000000 ] mass: 87.620000 reduced_to: 28 - symbol: Sr # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.331766370000000 ] mass: 87.620000 reduced_to: 28 - symbol: Sr # 33 coordinates: [ 0.833333333333333, 0.500000000000000, 0.331766370000000 ] mass: 87.620000 reduced_to: 28 - symbol: Sr # 34 coordinates: [ 0.166666666666667, 0.833333333333333, 0.331766370000000 ] mass: 87.620000 reduced_to: 28 - symbol: Sr # 35 coordinates: [ 0.500000000000000, 0.833333333333333, 0.331766370000000 ] mass: 87.620000 reduced_to: 28 - symbol: Sr # 36 coordinates: [ 0.833333333333333, 0.833333333333333, 0.331766370000000 ] mass: 87.620000 reduced_to: 28 - symbol: Sr # 37 coordinates: [ 0.166666666666667, 0.166666666666667, 0.668233630000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 38 coordinates: [ 0.500000000000000, 0.166666666666667, 0.668233630000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 39 coordinates: [ 0.833333333333333, 0.166666666666667, 0.668233630000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 40 coordinates: [ 0.166666666666667, 0.500000000000000, 0.668233630000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 41 coordinates: [ 0.500000000000000, 0.500000000000000, 0.668233630000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 42 coordinates: [ 0.833333333333333, 0.500000000000000, 0.668233630000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 43 coordinates: [ 0.166666666666667, 0.833333333333333, 0.668233630000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 44 coordinates: [ 0.500000000000000, 0.833333333333333, 0.668233630000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 45 coordinates: [ 0.833333333333333, 0.833333333333333, 0.668233630000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 46 coordinates: [ 0.166666666666667, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 47 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 48 coordinates: [ 0.833333333333333, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 49 coordinates: [ 0.166666666666667, 0.333333333333333, 0.500000000000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 50 coordinates: [ 0.500000000000000, 0.333333333333333, 0.500000000000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 51 coordinates: [ 0.833333333333333, 0.333333333333333, 0.500000000000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 52 coordinates: [ 0.166666666666667, 0.666666666666667, 0.500000000000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 53 coordinates: [ 0.500000000000000, 0.666666666666667, 0.500000000000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 54 coordinates: [ 0.833333333333333, 0.666666666666667, 0.500000000000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 55 coordinates: [ 0.000000000000000, 0.166666666666667, 0.500000000000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 56 coordinates: [ 0.333333333333333, 0.166666666666667, 0.500000000000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 57 coordinates: [ 0.666666666666667, 0.166666666666667, 0.500000000000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 58 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 59 coordinates: [ 0.333333333333333, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 60 coordinates: [ 0.666666666666667, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 61 coordinates: [ 0.000000000000000, 0.833333333333333, 0.500000000000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 62 coordinates: [ 0.333333333333333, 0.833333333333333, 0.500000000000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 63 coordinates: [ 0.666666666666667, 0.833333333333333, 0.500000000000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 64 coordinates: [ 0.000000000000000, 0.000000000000000, 0.831766370000000 ] mass: 87.620000 reduced_to: 28 - symbol: Sr # 65 coordinates: [ 0.333333333333333, 0.000000000000000, 0.831766370000000 ] mass: 87.620000 reduced_to: 28 - symbol: Sr # 66 coordinates: [ 0.666666666666667, 0.000000000000000, 0.831766370000000 ] mass: 87.620000 reduced_to: 28 - symbol: Sr # 67 coordinates: [ 0.000000000000000, 0.333333333333333, 0.831766370000000 ] mass: 87.620000 reduced_to: 28 - symbol: Sr # 68 coordinates: [ 0.333333333333333, 0.333333333333333, 0.831766370000000 ] mass: 87.620000 reduced_to: 28 - symbol: Sr # 69 coordinates: [ 0.666666666666667, 0.333333333333333, 0.831766370000000 ] mass: 87.620000 reduced_to: 28 - symbol: Sr # 70 coordinates: [ 0.000000000000000, 0.666666666666667, 0.831766370000000 ] mass: 87.620000 reduced_to: 28 - symbol: Sr # 71 coordinates: [ 0.333333333333333, 0.666666666666667, 0.831766370000000 ] mass: 87.620000 reduced_to: 28 - symbol: Sr # 72 coordinates: [ 0.666666666666667, 0.666666666666667, 0.831766370000000 ] mass: 87.620000 reduced_to: 28 - symbol: Sb # 73 coordinates: [ 0.166666666666667, 0.166666666666667, 0.137998700000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 74 coordinates: [ 0.500000000000000, 0.166666666666667, 0.137998700000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 75 coordinates: [ 0.833333333333333, 0.166666666666667, 0.137998700000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 76 coordinates: [ 0.166666666666667, 0.500000000000000, 0.137998700000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 77 coordinates: [ 0.500000000000000, 0.500000000000000, 0.137998700000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 78 coordinates: [ 0.833333333333333, 0.500000000000000, 0.137998700000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 79 coordinates: [ 0.166666666666667, 0.833333333333333, 0.137998700000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 80 coordinates: [ 0.500000000000000, 0.833333333333333, 0.137998700000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 81 coordinates: [ 0.833333333333333, 0.833333333333333, 0.137998700000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 82 coordinates: [ 0.000000000000000, 0.000000000000000, 0.362001300000000 ] mass: 121.760000 reduced_to: 82 - symbol: Sb # 83 coordinates: [ 0.333333333333333, 0.000000000000000, 0.362001300000000 ] mass: 121.760000 reduced_to: 82 - symbol: Sb # 84 coordinates: [ 0.666666666666667, 0.000000000000000, 0.362001300000000 ] mass: 121.760000 reduced_to: 82 - symbol: Sb # 85 coordinates: [ 0.000000000000000, 0.333333333333333, 0.362001300000000 ] mass: 121.760000 reduced_to: 82 - symbol: Sb # 86 coordinates: [ 0.333333333333333, 0.333333333333333, 0.362001300000000 ] mass: 121.760000 reduced_to: 82 - symbol: Sb # 87 coordinates: [ 0.666666666666667, 0.333333333333333, 0.362001300000000 ] mass: 121.760000 reduced_to: 82 - symbol: Sb # 88 coordinates: [ 0.000000000000000, 0.666666666666667, 0.362001300000000 ] mass: 121.760000 reduced_to: 82 - symbol: Sb # 89 coordinates: [ 0.333333333333333, 0.666666666666667, 0.362001300000000 ] mass: 121.760000 reduced_to: 82 - symbol: Sb # 90 coordinates: [ 0.666666666666667, 0.666666666666667, 0.362001300000000 ] mass: 121.760000 reduced_to: 82 - symbol: Sb # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.637998700000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 92 coordinates: [ 0.333333333333333, 0.000000000000000, 0.637998700000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 93 coordinates: [ 0.666666666666667, 0.000000000000000, 0.637998700000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 94 coordinates: [ 0.000000000000000, 0.333333333333333, 0.637998700000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 95 coordinates: [ 0.333333333333333, 0.333333333333333, 0.637998700000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 96 coordinates: [ 0.666666666666667, 0.333333333333333, 0.637998700000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 97 coordinates: [ 0.000000000000000, 0.666666666666667, 0.637998700000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.637998700000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.637998700000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 100 coordinates: [ 0.166666666666667, 0.166666666666667, 0.862001300000000 ] mass: 121.760000 reduced_to: 82 - symbol: Sb # 101 coordinates: [ 0.500000000000000, 0.166666666666667, 0.862001300000000 ] mass: 121.760000 reduced_to: 82 - symbol: Sb # 102 coordinates: [ 0.833333333333333, 0.166666666666667, 0.862001300000000 ] mass: 121.760000 reduced_to: 82 - symbol: Sb # 103 coordinates: [ 0.166666666666667, 0.500000000000000, 0.862001300000000 ] mass: 121.760000 reduced_to: 82 - symbol: Sb # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.862001300000000 ] mass: 121.760000 reduced_to: 82 - symbol: Sb # 105 coordinates: [ 0.833333333333333, 0.500000000000000, 0.862001300000000 ] mass: 121.760000 reduced_to: 82 - symbol: Sb # 106 coordinates: [ 0.166666666666667, 0.833333333333333, 0.862001300000000 ] mass: 121.760000 reduced_to: 82 - symbol: Sb # 107 coordinates: [ 0.500000000000000, 0.833333333333333, 0.862001300000000 ] mass: 121.760000 reduced_to: 82 - symbol: Sb # 108 coordinates: [ 0.833333333333333, 0.833333333333333, 0.862001300000000 ] mass: 121.760000 reduced_to: 82 - symbol: O # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 113 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 114 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 115 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 116 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 117 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 118 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 119 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 120 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 121 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 122 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 123 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 124 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 125 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 126 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 109born_effective_charge:- # 1 (Sr) - [ 2.957360450000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.957360450000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.312189730000000 ]- # 2 (Sr) - [ 3.223123340000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.288605030000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.287048830000000 ]- # 3 (Sr) - [ 2.288605030000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.223123340000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.287048830000000 ]- # 4 (Sr) - [ 2.957360450000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.957360450000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.312189730000000 ]- # 5 (Sb) - [ -4.062575780000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -4.062575780000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -3.208648410000000 ]- # 6 (Sb) - [ -4.062575780000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -4.062575780000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -3.208648410000000 ]- # 7 (O) - [ -3.301297720000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -3.301297720000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -2.781180310000000 ]dielectric_constant: - [ 12.794734430000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 12.794734430000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.622218930000001 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0249139900000000, 0.0000000000000000, 0.0079690300000000 ] - [ 0.0025976100000000, 0.0000000000000000, 0.0079644300000000 ] - [ 0.0025690200000000, 0.0000000000000000, 0.0077752100000000 ] - 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