# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6272d455-9a18-478a-806a-2d451e0a4db1/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 Ba3(PS4)2 / P-3m1 (164) / materials id 561443](https://mdr.nims.go.jp/datasets/13ae8fa8-8fe2-4817-99c7-c432290b110a) ## 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: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.577271540000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.288635770000000, 5.696084240000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.633173740000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.869714780000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.130285220000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 - symbol: P # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.717443040000000 ] mass: 30.973762 - symbol: P # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.282556960000000 ] mass: 30.973762 - symbol: S # 6 coordinates: [ 0.832388580000000, 0.664777150000000, 0.809013610000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.167611420000000, 0.335222850000000, 0.190986390000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.664777150000000, 0.832388580000000, 0.190986390000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.515662070000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.484337930000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.335222850000000, 0.167611420000000, 0.809013610000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.832388580000000, 0.167611420000000, 0.809013610000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.167611420000000, 0.832388580000000, 0.190986390000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.152038728204918, 0.087779600675288, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.175559201350576, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.115832257072125 ] # c*unit_cell: lattice: - [ 6.577271540000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.288635770000000, 5.696084240000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.633173740000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.869714780000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.130285220000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.717443040000000 ] mass: 30.973762 reduced_to: 4 - symbol: P # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.282556960000000 ] mass: 30.973762 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.832388580000000, 0.664777150000000, 0.809013610000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.167611420000000, 0.335222850000000, 0.190986390000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.664777150000000, 0.832388580000000, 0.190986390000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.515662070000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.484337930000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.335222850000000, 0.167611420000000, 0.809013610000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.832388580000000, 0.167611420000000, 0.809013610000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.167611420000000, 0.832388580000000, 0.190986390000000 ] mass: 32.065000 reduced_to: 13supercell: lattice: - [ 13.154543080000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.577271540000000, 11.392168480000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.266347480000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.166666665000000, 0.333333335000000, 0.434857390000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.666666665000000, 0.333333335000000, 0.434857390000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.166666665000000, 0.833333335000000, 0.434857390000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.666666665000000, 0.833333335000000, 0.434857390000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.166666665000000, 0.333333335000000, 0.934857390000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.666666665000000, 0.333333335000000, 0.934857390000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 7 coordinates: [ 0.166666665000000, 0.833333335000000, 0.934857390000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 8 coordinates: [ 0.666666665000000, 0.833333335000000, 0.934857390000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 9 coordinates: [ 0.333333335000000, 0.166666665000000, 0.065142610000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.833333335000000, 0.166666665000000, 0.065142610000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.333333335000000, 0.666666665000000, 0.065142610000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 12 coordinates: [ 0.833333335000000, 0.666666665000000, 0.065142610000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 13 coordinates: [ 0.333333335000000, 0.166666665000000, 0.565142610000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 14 coordinates: [ 0.833333335000000, 0.166666665000000, 0.565142610000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 15 coordinates: [ 0.333333335000000, 0.666666665000000, 0.565142610000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 16 coordinates: [ 0.833333335000000, 0.666666665000000, 0.565142610000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: P # 25 coordinates: [ 0.333333335000000, 0.166666665000000, 0.358721520000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.833333335000000, 0.166666665000000, 0.358721520000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 27 coordinates: [ 0.333333335000000, 0.666666665000000, 0.358721520000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 28 coordinates: [ 0.833333335000000, 0.666666665000000, 0.358721520000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 29 coordinates: [ 0.333333335000000, 0.166666665000000, 0.858721520000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 30 coordinates: [ 0.833333335000000, 0.166666665000000, 0.858721520000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 31 coordinates: [ 0.333333335000000, 0.666666665000000, 0.858721520000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 32 coordinates: [ 0.833333335000000, 0.666666665000000, 0.858721520000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 33 coordinates: [ 0.166666665000000, 0.333333335000000, 0.141278480000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 34 coordinates: [ 0.666666665000000, 0.333333335000000, 0.141278480000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 35 coordinates: [ 0.166666665000000, 0.833333335000000, 0.141278480000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 36 coordinates: [ 0.666666665000000, 0.833333335000000, 0.141278480000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 37 coordinates: [ 0.166666665000000, 0.333333335000000, 0.641278480000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 38 coordinates: [ 0.666666665000000, 0.333333335000000, 0.641278480000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 39 coordinates: [ 0.166666665000000, 0.833333335000000, 0.641278480000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 40 coordinates: [ 0.666666665000000, 0.833333335000000, 0.641278480000000 ] mass: 30.973762 reduced_to: 33 - symbol: S # 41 coordinates: [ 0.416194290000000, 0.332388575000000, 0.404506805000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.916194290000000, 0.332388575000000, 0.404506805000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.416194290000000, 0.832388575000000, 0.404506805000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 44 coordinates: [ 0.916194290000000, 0.832388575000000, 0.404506805000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 45 coordinates: [ 0.416194290000000, 0.332388575000000, 0.904506805000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 46 coordinates: [ 0.916194290000000, 0.332388575000000, 0.904506805000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 47 coordinates: [ 0.416194290000000, 0.832388575000000, 0.904506805000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 48 coordinates: [ 0.916194290000000, 0.832388575000000, 0.904506805000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 49 coordinates: [ 0.083805710000000, 0.167611425000000, 0.095493195000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.583805710000000, 0.167611425000000, 0.095493195000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.083805710000000, 0.667611425000000, 0.095493195000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.583805710000000, 0.667611425000000, 0.095493195000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.083805710000000, 0.167611425000000, 0.595493195000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 54 coordinates: [ 0.583805710000000, 0.167611425000000, 0.595493195000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 55 coordinates: [ 0.083805710000000, 0.667611425000000, 0.595493195000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 56 coordinates: [ 0.583805710000000, 0.667611425000000, 0.595493195000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 57 coordinates: [ 0.332388575000000, 0.416194290000000, 0.095493195000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.832388575000000, 0.416194290000000, 0.095493195000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.332388575000000, 0.916194290000000, 0.095493195000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.832388575000000, 0.916194290000000, 0.095493195000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.332388575000000, 0.416194290000000, 0.595493195000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 62 coordinates: [ 0.832388575000000, 0.416194290000000, 0.595493195000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 63 coordinates: [ 0.332388575000000, 0.916194290000000, 0.595493195000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 64 coordinates: [ 0.832388575000000, 0.916194290000000, 0.595493195000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 65 coordinates: [ 0.166666665000000, 0.333333335000000, 0.257831035000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.666666665000000, 0.333333335000000, 0.257831035000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.166666665000000, 0.833333335000000, 0.257831035000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.666666665000000, 0.833333335000000, 0.257831035000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.166666665000000, 0.333333335000000, 0.757831035000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 70 coordinates: [ 0.666666665000000, 0.333333335000000, 0.757831035000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 71 coordinates: [ 0.166666665000000, 0.833333335000000, 0.757831035000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 72 coordinates: [ 0.666666665000000, 0.833333335000000, 0.757831035000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 73 coordinates: [ 0.333333335000000, 0.166666665000000, 0.242168965000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.833333335000000, 0.166666665000000, 0.242168965000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.333333335000000, 0.666666665000000, 0.242168965000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.833333335000000, 0.666666665000000, 0.242168965000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.333333335000000, 0.166666665000000, 0.742168965000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 78 coordinates: [ 0.833333335000000, 0.166666665000000, 0.742168965000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 79 coordinates: [ 0.333333335000000, 0.666666665000000, 0.742168965000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 80 coordinates: [ 0.833333335000000, 0.666666665000000, 0.742168965000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 81 coordinates: [ 0.167611425000000, 0.083805710000000, 0.404506805000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 82 coordinates: [ 0.667611425000000, 0.083805710000000, 0.404506805000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 83 coordinates: [ 0.167611425000000, 0.583805710000000, 0.404506805000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 84 coordinates: [ 0.667611425000000, 0.583805710000000, 0.404506805000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 85 coordinates: [ 0.167611425000000, 0.083805710000000, 0.904506805000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 86 coordinates: [ 0.667611425000000, 0.083805710000000, 0.904506805000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 87 coordinates: [ 0.167611425000000, 0.583805710000000, 0.904506805000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 88 coordinates: [ 0.667611425000000, 0.583805710000000, 0.904506805000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 89 coordinates: [ 0.416194290000000, 0.083805710000000, 0.404506805000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 90 coordinates: [ 0.916194290000000, 0.083805710000000, 0.404506805000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 91 coordinates: [ 0.416194290000000, 0.583805710000000, 0.404506805000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 92 coordinates: [ 0.916194290000000, 0.583805710000000, 0.404506805000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 93 coordinates: [ 0.416194290000000, 0.083805710000000, 0.904506805000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 94 coordinates: [ 0.916194290000000, 0.083805710000000, 0.904506805000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 95 coordinates: [ 0.416194290000000, 0.583805710000000, 0.904506805000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 96 coordinates: [ 0.916194290000000, 0.583805710000000, 0.904506805000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 97 coordinates: [ 0.083805710000000, 0.416194290000000, 0.095493195000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 98 coordinates: [ 0.583805710000000, 0.416194290000000, 0.095493195000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 99 coordinates: [ 0.083805710000000, 0.916194290000000, 0.095493195000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 100 coordinates: [ 0.583805710000000, 0.916194290000000, 0.095493195000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 101 coordinates: [ 0.083805710000000, 0.416194290000000, 0.595493195000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 102 coordinates: [ 0.583805710000000, 0.416194290000000, 0.595493195000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 103 coordinates: [ 0.083805710000000, 0.916194290000000, 0.595493195000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 104 coordinates: [ 0.583805710000000, 0.916194290000000, 0.595493195000000 ] mass: 32.065000 reduced_to: 97born_effective_charge:- # 1 (Ba) - [ 2.697087410000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.697087410000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.291134950000000 ]- # 2 (Ba) - [ 2.697087410000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.697087410000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.291134950000000 ]- # 3 (Ba) - [ 3.057885690000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.057885690000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.700556130000000 ]- # 4 (P) - [ 2.427536730000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.427536730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.214703250000000 ]- # 5 (P) - [ 2.427536730000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.427536730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.214703250000000 ]- # 6 (S) - [ -1.397442320000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.349310020000000, -0.255465160000000 ] - [ -0.000000000000000, -0.186952400000000, -1.556030450000000 ]- # 7 (S) - [ -1.397442320000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.349310020000000, -0.255465160000000 ] - [ -0.000000000000000, -0.186952400000000, -1.556030450000000 ]- # 8 (S) - [ -2.111343095000000, -0.412170804532045, 0.221239318294145 ] - [ -0.412170804709820, -1.635409245000000, 0.127732580000000 ] - [ 0.161905527733386, 0.093476200000000, -1.556030450000000 ]- # 9 (S) - [ -1.033438470000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.033438460000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.188024910000000 ]- # 10 (S) - [ -1.033438470000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.033438460000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.188024910000000 ]- # 11 (S) - [ -2.111343095000000, -0.412170804532045, 0.221239318294145 ] - [ -0.412170804709820, -1.635409245000000, 0.127732580000000 ] - [ 0.161905527733386, 0.093476200000000, -1.556030450000000 ]- # 12 (S) - [ -2.111343095000000, 0.412170804532045, -0.221239318294145 ] - [ 0.412170804709820, -1.635409245000000, 0.127732580000000 ] - [ -0.161905527733386, 0.093476200000000, -1.556030450000000 ]- # 13 (S) - [ -2.111343095000000, 0.412170804532045, -0.221239318294145 ] - [ 0.412170804709820, -1.635409245000000, 0.127732580000000 ] - [ -0.161905527733386, 0.093476200000000, -1.556030450000000 ]dielectric_constant: - [ 5.658277610000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.658277610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.492218290000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0322436200000000, -0.0000310200000000, 0.0005121600000000 ] - 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