# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2e7ecd73-c993-4615-88a9-174f067d7d71/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 Ba3SbN / P6_3/mmc (194) / materials id 12814](https://mdr.nims.go.jp/datasets/5fd76647-0797-45ef-aece-861891a993dd) ## 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: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 7.516966220000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.758483110000000, 6.509883700000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.637400600000000 ] # c points: - symbol: N # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 - symbol: N # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 - symbol: Sb # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 121.760000 - symbol: Sb # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 121.760000 - symbol: Ba # 5 coordinates: [ 0.161057510000000, 0.322115020000000, 0.750000000000000 ] mass: 137.327000 - symbol: Ba # 6 coordinates: [ 0.838942490000000, 0.161057510000000, 0.250000000000000 ] mass: 137.327000 - symbol: Ba # 7 coordinates: [ 0.677884980000000, 0.838942490000000, 0.750000000000000 ] mass: 137.327000 - symbol: Ba # 8 coordinates: [ 0.322115020000000, 0.161057510000000, 0.250000000000000 ] mass: 137.327000 - symbol: Ba # 9 coordinates: [ 0.838942490000000, 0.677884980000000, 0.250000000000000 ] mass: 137.327000 - symbol: Ba # 10 coordinates: [ 0.161057510000000, 0.838942490000000, 0.750000000000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.133032392421740, 0.076806287645354, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.153612575290708, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.150661389942322 ] # c*unit_cell: lattice: - [ 7.516966220000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.758483110000000, 6.509883700000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.637400600000000 ] # c points: - symbol: N # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 2 - symbol: Sb # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 3 - symbol: Sb # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.161057510000000, 0.322115020000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.838942490000000, 0.161057510000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 6 - symbol: Ba # 7 coordinates: [ 0.677884980000000, 0.838942490000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.322115020000000, 0.161057510000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 8 - symbol: Ba # 9 coordinates: [ 0.838942490000000, 0.677884980000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.161057510000000, 0.838942490000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 10supercell: lattice: - [ 15.033932439999999, 0.000000000000000, 0.000000000000000 ] # a - [ -7.516966220000000, 13.019767399999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.912201800000002 ] # c points: - symbol: N # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.166666666666667 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.166666666666667 ] mass: 14.006700 reduced_to: 1 - symbol: N # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.166666666666667 ] mass: 14.006700 reduced_to: 1 - symbol: N # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.166666666666667 ] mass: 14.006700 reduced_to: 1 - symbol: N # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.833333333333333 ] mass: 14.006700 reduced_to: 1 - symbol: N # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.833333333333333 ] mass: 14.006700 reduced_to: 1 - symbol: N # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.833333333333333 ] mass: 14.006700 reduced_to: 1 - symbol: N # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.833333333333333 ] mass: 14.006700 reduced_to: 1 - symbol: N # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 14.006700 reduced_to: 13 - symbol: N # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333333333333333 ] mass: 14.006700 reduced_to: 13 - symbol: N # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.333333333333333 ] mass: 14.006700 reduced_to: 13 - symbol: N # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 14.006700 reduced_to: 13 - symbol: N # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 14.006700 reduced_to: 13 - symbol: N # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666666666667 ] mass: 14.006700 reduced_to: 13 - symbol: N # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.666666666666667 ] mass: 14.006700 reduced_to: 13 - symbol: N # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666666666667 ] mass: 14.006700 reduced_to: 13 - symbol: Sb # 25 coordinates: [ 0.333333335000000, 0.166666665000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 26 coordinates: [ 0.833333335000000, 0.166666665000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 27 coordinates: [ 0.333333335000000, 0.666666665000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 28 coordinates: [ 0.833333335000000, 0.666666665000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 29 coordinates: [ 0.333333335000000, 0.166666665000000, 0.583333333333333 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 30 coordinates: [ 0.833333335000000, 0.166666665000000, 0.583333333333333 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 31 coordinates: [ 0.333333335000000, 0.666666665000000, 0.583333333333333 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 32 coordinates: [ 0.833333335000000, 0.666666665000000, 0.583333333333333 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 33 coordinates: [ 0.333333335000000, 0.166666665000000, 0.916666666666667 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 34 coordinates: [ 0.833333335000000, 0.166666665000000, 0.916666666666667 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 35 coordinates: [ 0.333333335000000, 0.666666665000000, 0.916666666666667 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 36 coordinates: [ 0.833333335000000, 0.666666665000000, 0.916666666666667 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 37 coordinates: [ 0.166666665000000, 0.333333335000000, 0.083333333333333 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 38 coordinates: [ 0.666666665000000, 0.333333335000000, 0.083333333333333 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 39 coordinates: [ 0.166666665000000, 0.833333335000000, 0.083333333333333 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 40 coordinates: [ 0.666666665000000, 0.833333335000000, 0.083333333333333 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 41 coordinates: [ 0.166666665000000, 0.333333335000000, 0.416666666666667 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 42 coordinates: [ 0.666666665000000, 0.333333335000000, 0.416666666666667 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 43 coordinates: [ 0.166666665000000, 0.833333335000000, 0.416666666666667 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 44 coordinates: [ 0.666666665000000, 0.833333335000000, 0.416666666666667 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 45 coordinates: [ 0.166666665000000, 0.333333335000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 46 coordinates: [ 0.666666665000000, 0.333333335000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 47 coordinates: [ 0.166666665000000, 0.833333335000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 48 coordinates: [ 0.666666665000000, 0.833333335000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 37 - symbol: Ba # 49 coordinates: [ 0.080528755000000, 0.161057510000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 50 coordinates: [ 0.580528755000000, 0.161057510000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 51 coordinates: [ 0.080528755000000, 0.661057510000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 52 coordinates: [ 0.580528755000000, 0.661057510000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 53 coordinates: [ 0.080528755000000, 0.161057510000000, 0.583333333333333 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 54 coordinates: [ 0.580528755000000, 0.161057510000000, 0.583333333333333 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 55 coordinates: [ 0.080528755000000, 0.661057510000000, 0.583333333333333 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 56 coordinates: [ 0.580528755000000, 0.661057510000000, 0.583333333333333 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 57 coordinates: [ 0.080528755000000, 0.161057510000000, 0.916666666666667 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 58 coordinates: [ 0.580528755000000, 0.161057510000000, 0.916666666666667 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 59 coordinates: [ 0.080528755000000, 0.661057510000000, 0.916666666666667 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 60 coordinates: [ 0.580528755000000, 0.661057510000000, 0.916666666666667 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 61 coordinates: [ 0.419471245000000, 0.080528755000000, 0.083333333333333 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 62 coordinates: [ 0.919471245000000, 0.080528755000000, 0.083333333333333 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 63 coordinates: [ 0.419471245000000, 0.580528755000000, 0.083333333333333 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 64 coordinates: [ 0.919471245000000, 0.580528755000000, 0.083333333333333 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 65 coordinates: [ 0.419471245000000, 0.080528755000000, 0.416666666666667 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 66 coordinates: [ 0.919471245000000, 0.080528755000000, 0.416666666666667 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 67 coordinates: [ 0.419471245000000, 0.580528755000000, 0.416666666666667 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 68 coordinates: [ 0.919471245000000, 0.580528755000000, 0.416666666666667 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 69 coordinates: [ 0.419471245000000, 0.080528755000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 70 coordinates: [ 0.919471245000000, 0.080528755000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 71 coordinates: [ 0.419471245000000, 0.580528755000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 72 coordinates: [ 0.919471245000000, 0.580528755000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 73 coordinates: [ 0.338942490000000, 0.419471245000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 74 coordinates: [ 0.838942490000000, 0.419471245000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 75 coordinates: [ 0.338942490000000, 0.919471245000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 76 coordinates: [ 0.838942490000000, 0.919471245000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 77 coordinates: [ 0.338942490000000, 0.419471245000000, 0.583333333333333 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 78 coordinates: [ 0.838942490000000, 0.419471245000000, 0.583333333333333 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 79 coordinates: [ 0.338942490000000, 0.919471245000000, 0.583333333333333 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 80 coordinates: [ 0.838942490000000, 0.919471245000000, 0.583333333333333 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 81 coordinates: [ 0.338942490000000, 0.419471245000000, 0.916666666666667 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 82 coordinates: [ 0.838942490000000, 0.419471245000000, 0.916666666666667 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 83 coordinates: [ 0.338942490000000, 0.919471245000000, 0.916666666666667 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 84 coordinates: [ 0.838942490000000, 0.919471245000000, 0.916666666666667 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 85 coordinates: [ 0.161057510000000, 0.080528755000000, 0.083333333333333 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 86 coordinates: [ 0.661057510000000, 0.080528755000000, 0.083333333333333 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 87 coordinates: [ 0.161057510000000, 0.580528755000000, 0.083333333333333 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 88 coordinates: [ 0.661057510000000, 0.580528755000000, 0.083333333333333 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 89 coordinates: [ 0.161057510000000, 0.080528755000000, 0.416666666666667 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 90 coordinates: [ 0.661057510000000, 0.080528755000000, 0.416666666666667 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 91 coordinates: [ 0.161057510000000, 0.580528755000000, 0.416666666666667 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 92 coordinates: [ 0.661057510000000, 0.580528755000000, 0.416666666666667 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 93 coordinates: [ 0.161057510000000, 0.080528755000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 94 coordinates: [ 0.661057510000000, 0.080528755000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 95 coordinates: [ 0.161057510000000, 0.580528755000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 96 coordinates: [ 0.661057510000000, 0.580528755000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 97 coordinates: [ 0.419471245000000, 0.338942490000000, 0.083333333333333 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 98 coordinates: [ 0.919471245000000, 0.338942490000000, 0.083333333333333 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 99 coordinates: [ 0.419471245000000, 0.838942490000000, 0.083333333333333 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 100 coordinates: [ 0.919471245000000, 0.838942490000000, 0.083333333333333 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 101 coordinates: [ 0.419471245000000, 0.338942490000000, 0.416666666666667 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 102 coordinates: [ 0.919471245000000, 0.338942490000000, 0.416666666666667 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 103 coordinates: [ 0.419471245000000, 0.838942490000000, 0.416666666666667 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 104 coordinates: [ 0.919471245000000, 0.838942490000000, 0.416666666666667 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 105 coordinates: [ 0.419471245000000, 0.338942490000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 106 coordinates: [ 0.919471245000000, 0.338942490000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 107 coordinates: [ 0.419471245000000, 0.838942490000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 108 coordinates: [ 0.919471245000000, 0.838942490000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 109 coordinates: [ 0.080528755000000, 0.419471245000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 110 coordinates: [ 0.580528755000000, 0.419471245000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 111 coordinates: [ 0.080528755000000, 0.919471245000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 112 coordinates: [ 0.580528755000000, 0.919471245000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 113 coordinates: [ 0.080528755000000, 0.419471245000000, 0.583333333333333 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 114 coordinates: [ 0.580528755000000, 0.419471245000000, 0.583333333333333 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 115 coordinates: [ 0.080528755000000, 0.919471245000000, 0.583333333333333 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 116 coordinates: [ 0.580528755000000, 0.919471245000000, 0.583333333333333 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 117 coordinates: [ 0.080528755000000, 0.419471245000000, 0.916666666666667 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 118 coordinates: [ 0.580528755000000, 0.419471245000000, 0.916666666666667 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 119 coordinates: [ 0.080528755000000, 0.919471245000000, 0.916666666666667 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 120 coordinates: [ 0.580528755000000, 0.919471245000000, 0.916666666666667 ] mass: 137.327000 reduced_to: 109born_effective_charge:- # 1 (N) - [ -4.703436080000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.703436080000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -6.364986860000000 ]- # 2 (N) - [ -4.703436080000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -4.703436080000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -6.364986860000000 ]- # 3 (Sb) - [ -5.301989660000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -5.301989660000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.667243790000000 ]- # 4 (Sb) - [ -5.301989660000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -5.301989660000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.667243790000000 ]- # 5 (Ba) - [ 2.979205420000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.691078400000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.344076880000000 ]- # 6 (Ba) - [ 3.513110155000000, -0.308250042194045, 0.000000000000000 ] - [ -0.308250042753687, 3.157173665000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.344076880000000 ]- # 7 (Ba) - [ 3.513110155000000, 0.308250042194046, 0.000000000000000 ] - [ 0.308250042753686, 3.157173665000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.344076880000000 ]- # 8 (Ba) - [ 3.513110155000000, 0.308250042194046, 0.000000000000000 ] - [ 0.308250042753686, 3.157173665000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.344076880000000 ]- # 9 (Ba) - [ 2.979205420000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.691078400000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.344076880000000 ]- # 10 (Ba) - [ 3.513110155000000, -0.308250042194045, 0.000000000000000 ] - [ -0.308250042753687, 3.157173665000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.344076880000000 ]dielectric_constant: - [ 17.054542919999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 17.054542919999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 13.251546010000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0428844800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0010723800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003023700000000, -0.0007937200000000, 0.0000761900000000 ] - [ -0.0003023700000000, 0.0007937200000000, -0.0000761900000000 ] - [ -0.0003182100000000, 0.0000006800000000, -0.0000055400000000 ] - [ 0.0007925300000000, 0.0000004900000000, 0.0000019600000000 ] - 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