# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cc394d5f-2ea9-4be3-8357-86d43833a73b/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 BaPSe3 / P2_1/c (14) / materials id 11008](https://mdr.nims.go.jp/datasets/04036cc0-cc94-41ce-ae7a-277e3da8d915) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.986595860000000, 0.000000000000000, -0.016972760000000 ] # a - [ 0.000000000000000, 7.821601150000000, 0.000000000000000 ] # b - [ -6.804753130000000, 0.000000000000000, 10.277196750000000 ] # c points: - symbol: P # 1 coordinates: [ 0.104934590000000, 0.112413140000000, 0.060351830000000 ] mass: 30.973762 - symbol: P # 2 coordinates: [ 0.895065410000000, 0.612413140000000, 0.439648170000000 ] mass: 30.973762 - symbol: P # 3 coordinates: [ 0.895065410000000, 0.887586860000000, 0.939648170000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.104934590000000, 0.387586860000000, 0.560351830000000 ] mass: 30.973762 - symbol: Se # 5 coordinates: [ 0.326318400000000, 0.483342180000000, 0.760319690000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.673681600000000, 0.983342180000000, 0.739680310000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.673681600000000, 0.516657820000000, 0.239680310000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.326318400000000, 0.016657820000000, 0.260319690000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.285999800000000, 0.290675810000000, 0.472820420000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.714000200000000, 0.790675810000000, 0.027179580000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.714000200000000, 0.709324190000000, 0.527179580000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.285999800000000, 0.209324190000000, 0.972820420000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.849228570000000, 0.200942650000000, 0.535486410000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.150771430000000, 0.700942650000000, 0.964513590000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.150771430000000, 0.799057350000000, 0.464513590000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.849228570000000, 0.299057350000000, 0.035486410000000 ] mass: 78.960000 - symbol: Ba # 17 coordinates: [ 0.790768520000000, 0.091609760000000, 0.250428980000000 ] mass: 137.327000 - symbol: Ba # 18 coordinates: [ 0.209231480000000, 0.591609760000000, 0.249571020000000 ] mass: 137.327000 - symbol: Ba # 19 coordinates: [ 0.209231480000000, 0.908390240000000, 0.749571020000000 ] mass: 137.327000 - symbol: Ba # 20 coordinates: [ 0.790768520000000, 0.408390240000000, 0.750428980000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.143361820901592, 0.000000000000000, 0.094922946717217 ] # a* - [ 0.000000000000000, 0.127851060265327, 0.000000000000000 ] # b* - [ 0.000236761622699, 0.000000000000000, 0.097459563026574 ] # c*unit_cell: lattice: - [ 6.986595860000000, 0.000000000000000, -0.016972760000000 ] # a - [ 0.000000000000000, 7.821601150000000, 0.000000000000000 ] # b - [ -6.804753130000000, 0.000000000000000, 10.277196750000000 ] # c points: - symbol: P # 1 coordinates: [ 0.104934590000000, 0.112413140000000, 0.060351830000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.895065410000000, 0.612413140000000, 0.439648170000000 ] mass: 30.973762 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.895065410000000, 0.887586860000000, 0.939648170000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.104934590000000, 0.387586860000000, 0.560351830000000 ] mass: 30.973762 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.326318400000000, 0.483342180000000, 0.760319690000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.673681600000000, 0.983342180000000, 0.739680310000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.673681600000000, 0.516657820000000, 0.239680310000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.326318400000000, 0.016657820000000, 0.260319690000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.285999800000000, 0.290675810000000, 0.472820420000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.714000200000000, 0.790675810000000, 0.027179580000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.714000200000000, 0.709324190000000, 0.527179580000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.285999800000000, 0.209324190000000, 0.972820420000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.849228570000000, 0.200942650000000, 0.535486410000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.150771430000000, 0.700942650000000, 0.964513590000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.150771430000000, 0.799057350000000, 0.464513590000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.849228570000000, 0.299057350000000, 0.035486410000000 ] mass: 78.960000 reduced_to: 16 - symbol: Ba # 17 coordinates: [ 0.790768520000000, 0.091609760000000, 0.250428980000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.209231480000000, 0.591609760000000, 0.249571020000000 ] mass: 137.327000 reduced_to: 18 - symbol: Ba # 19 coordinates: [ 0.209231480000000, 0.908390240000000, 0.749571020000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 20 coordinates: [ 0.790768520000000, 0.408390240000000, 0.750428980000000 ] mass: 137.327000 reduced_to: 20supercell: lattice: - [ 13.973191720000001, 0.000000000000000, -0.033945520000000 ] # a - [ 0.000000000000000, 15.643202300000000, 0.000000000000000 ] # b - [ -6.804753130000000, 0.000000000000000, 10.277196750000000 ] # c points: - symbol: P # 1 coordinates: [ 0.052467295000000, 0.056206570000000, 0.060351830000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.552467295000000, 0.056206570000000, 0.060351830000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 3 coordinates: [ 0.052467295000000, 0.556206570000000, 0.060351830000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 4 coordinates: [ 0.552467295000000, 0.556206570000000, 0.060351830000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 5 coordinates: [ 0.447532705000000, 0.306206570000000, 0.439648170000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.947532705000000, 0.306206570000000, 0.439648170000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 7 coordinates: [ 0.447532705000000, 0.806206570000000, 0.439648170000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 8 coordinates: [ 0.947532705000000, 0.806206570000000, 0.439648170000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 9 coordinates: [ 0.447532705000000, 0.443793430000000, 0.939648170000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.947532705000000, 0.443793430000000, 0.939648170000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 11 coordinates: [ 0.447532705000000, 0.943793430000000, 0.939648170000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 12 coordinates: [ 0.947532705000000, 0.943793430000000, 0.939648170000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 13 coordinates: [ 0.052467295000000, 0.193793430000000, 0.560351830000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.552467295000000, 0.193793430000000, 0.560351830000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 15 coordinates: [ 0.052467295000000, 0.693793430000000, 0.560351830000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 16 coordinates: [ 0.552467295000000, 0.693793430000000, 0.560351830000000 ] mass: 30.973762 reduced_to: 13 - symbol: Se # 17 coordinates: [ 0.163159200000000, 0.241671090000000, 0.760319690000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.663159200000000, 0.241671090000000, 0.760319690000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 19 coordinates: [ 0.163159200000000, 0.741671090000000, 0.760319690000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 20 coordinates: [ 0.663159200000000, 0.741671090000000, 0.760319690000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 21 coordinates: [ 0.336840800000000, 0.491671090000000, 0.739680310000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.836840800000000, 0.491671090000000, 0.739680310000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 23 coordinates: [ 0.336840800000000, 0.991671090000000, 0.739680310000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 24 coordinates: [ 0.836840800000000, 0.991671090000000, 0.739680310000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 25 coordinates: [ 0.336840800000000, 0.258328910000000, 0.239680310000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.836840800000000, 0.258328910000000, 0.239680310000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.336840800000000, 0.758328910000000, 0.239680310000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 28 coordinates: [ 0.836840800000000, 0.758328910000000, 0.239680310000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 29 coordinates: [ 0.163159200000000, 0.008328910000000, 0.260319690000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.663159200000000, 0.008328910000000, 0.260319690000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 31 coordinates: [ 0.163159200000000, 0.508328910000000, 0.260319690000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 32 coordinates: [ 0.663159200000000, 0.508328910000000, 0.260319690000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 33 coordinates: [ 0.142999900000000, 0.145337905000000, 0.472820420000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.642999900000000, 0.145337905000000, 0.472820420000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.142999900000000, 0.645337905000000, 0.472820420000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.642999900000000, 0.645337905000000, 0.472820420000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.357000100000000, 0.395337905000000, 0.027179580000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.857000100000000, 0.395337905000000, 0.027179580000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.357000100000000, 0.895337905000000, 0.027179580000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.857000100000000, 0.895337905000000, 0.027179580000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.357000100000000, 0.354662095000000, 0.527179580000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.857000100000000, 0.354662095000000, 0.527179580000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.357000100000000, 0.854662095000000, 0.527179580000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.857000100000000, 0.854662095000000, 0.527179580000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.142999900000000, 0.104662095000000, 0.972820420000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.642999900000000, 0.104662095000000, 0.972820420000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 47 coordinates: [ 0.142999900000000, 0.604662095000000, 0.972820420000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 48 coordinates: [ 0.642999900000000, 0.604662095000000, 0.972820420000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 49 coordinates: [ 0.424614285000000, 0.100471325000000, 0.535486410000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.924614285000000, 0.100471325000000, 0.535486410000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.424614285000000, 0.600471325000000, 0.535486410000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.924614285000000, 0.600471325000000, 0.535486410000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.075385715000000, 0.350471325000000, 0.964513590000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.575385715000000, 0.350471325000000, 0.964513590000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 55 coordinates: [ 0.075385715000000, 0.850471325000000, 0.964513590000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 56 coordinates: [ 0.575385715000000, 0.850471325000000, 0.964513590000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 57 coordinates: [ 0.075385715000000, 0.399528675000000, 0.464513590000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.575385715000000, 0.399528675000000, 0.464513590000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.075385715000000, 0.899528675000000, 0.464513590000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.575385715000000, 0.899528675000000, 0.464513590000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.424614285000000, 0.149528675000000, 0.035486410000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.924614285000000, 0.149528675000000, 0.035486410000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.424614285000000, 0.649528675000000, 0.035486410000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.924614285000000, 0.649528675000000, 0.035486410000000 ] mass: 78.960000 reduced_to: 61 - symbol: Ba # 65 coordinates: [ 0.395384260000000, 0.045804880000000, 0.250428980000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 66 coordinates: [ 0.895384260000000, 0.045804880000000, 0.250428980000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 67 coordinates: [ 0.395384260000000, 0.545804880000000, 0.250428980000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 68 coordinates: [ 0.895384260000000, 0.545804880000000, 0.250428980000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 69 coordinates: [ 0.104615740000000, 0.295804880000000, 0.249571020000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 70 coordinates: [ 0.604615740000000, 0.295804880000000, 0.249571020000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 71 coordinates: [ 0.104615740000000, 0.795804880000000, 0.249571020000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 72 coordinates: [ 0.604615740000000, 0.795804880000000, 0.249571020000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 73 coordinates: [ 0.104615740000000, 0.454195120000000, 0.749571020000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 74 coordinates: [ 0.604615740000000, 0.454195120000000, 0.749571020000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 75 coordinates: [ 0.104615740000000, 0.954195120000000, 0.749571020000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 76 coordinates: [ 0.604615740000000, 0.954195120000000, 0.749571020000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 77 coordinates: [ 0.395384260000000, 0.204195120000000, 0.750428980000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 78 coordinates: [ 0.895384260000000, 0.204195120000000, 0.750428980000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 79 coordinates: [ 0.395384260000000, 0.704195120000000, 0.750428980000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 80 coordinates: [ 0.895384260000000, 0.704195120000000, 0.750428980000000 ] mass: 137.327000 reduced_to: 77born_effective_charge:- # 1 (P) - [ 1.834952620000000, -0.373888380000000, -0.425939660000000 ] - [ -0.266371700000000, 1.428474870000000, -0.372365170000000 ] - [ -0.098965650000000, -0.448827380000000, 1.787291680000000 ]- # 2 (P) - [ 1.834952620000000, 0.373888380000000, -0.425939660000000 ] - [ 0.266371700000000, 1.428474870000000, 0.372365170000000 ] - [ -0.098965650000000, 0.448827380000000, 1.787291680000000 ]- # 3 (P) - [ 1.834952620000000, -0.373888380000000, -0.425939660000000 ] - [ -0.266371700000000, 1.428474870000000, -0.372365170000000 ] - [ -0.098965650000000, -0.448827380000000, 1.787291680000000 ]- # 4 (P) - [ 1.834952620000000, 0.373888380000000, -0.425939660000000 ] - [ 0.266371700000000, 1.428474870000000, 0.372365170000000 ] - [ -0.098965650000000, 0.448827380000000, 1.787291680000000 ]- # 5 (Se) - [ -1.337854370000000, 0.035857760000000, 0.103234610000000 ] - [ 0.100790940000000, -1.154284160000000, -0.019727240000000 ] - [ -0.051252470000000, -0.394237580000000, -2.099094120000000 ]- # 6 (Se) - [ -1.337854370000000, -0.035857760000000, 0.103234610000000 ] - [ -0.100790940000000, -1.154284160000000, 0.019727240000000 ] - [ -0.051252470000000, 0.394237580000000, -2.099094120000000 ]- # 7 (Se) - [ -1.337854370000000, 0.035857760000000, 0.103234610000000 ] - [ 0.100790940000000, -1.154284160000000, -0.019727240000000 ] - [ -0.051252470000000, -0.394237580000000, -2.099094120000000 ]- # 8 (Se) - [ -1.337854370000000, -0.035857760000000, 0.103234610000000 ] - [ -0.100790940000000, -1.154284160000000, 0.019727240000000 ] - [ -0.051252470000000, 0.394237580000000, -2.099094120000000 ]- # 9 (Se) - [ -1.694392150000000, 0.016992710000000, 0.203882130000000 ] - [ 0.148269900000000, -1.185682250000000, 0.132371720000000 ] - [ -0.017849490000000, 0.268912690000000, -1.370696030000000 ]- # 10 (Se) - [ -1.694392150000000, -0.016992710000000, 0.203882130000000 ] - [ -0.148269900000000, -1.185682250000000, -0.132371720000000 ] - [ -0.017849490000000, -0.268912690000000, -1.370696030000000 ]- # 11 (Se) - [ -1.694392150000000, 0.016992710000000, 0.203882130000000 ] - [ 0.148269900000000, -1.185682250000000, 0.132371720000000 ] - [ -0.017849490000000, 0.268912690000000, -1.370696030000000 ]- # 12 (Se) - [ -1.694392150000000, -0.016992710000000, 0.203882130000000 ] - [ -0.148269900000000, -1.185682250000000, -0.132371720000000 ] - [ -0.017849490000000, -0.268912690000000, -1.370696030000000 ]- # 13 (Se) - [ -1.535698000000000, -0.550151000000000, 0.250836020000000 ] - [ -0.447342820000000, -1.591100000000000, 0.060841240000000 ] - [ 0.175372350000000, -0.045066100000000, -1.089419970000000 ]- # 14 (Se) - [ -1.535698000000000, 0.550151000000000, 0.250836020000000 ] - [ 0.447342820000000, -1.591100000000000, -0.060841240000000 ] - [ 0.175372350000000, 0.045066100000000, -1.089419970000000 ]- # 15 (Se) - [ -1.535698000000000, -0.550151000000000, 0.250836020000000 ] - [ -0.447342820000000, -1.591100000000000, 0.060841240000000 ] - [ 0.175372350000000, -0.045066100000000, -1.089419970000000 ]- # 16 (Se) - [ -1.535698000000000, 0.550151000000000, 0.250836020000000 ] - [ 0.447342820000000, -1.591100000000000, -0.060841240000000 ] - [ 0.175372350000000, 0.045066100000000, -1.089419970000000 ]- # 17 (Ba) - [ 2.732991900000000, -0.135589630000000, -0.132013110000000 ] - [ -0.206893370000000, 2.502591530000000, 0.149327870000000 ] - [ -0.007304720000000, 0.340824940000000, 2.771918450000000 ]- # 18 (Ba) - [ 2.732991900000000, 0.135589630000000, -0.132013110000000 ] - [ 0.206893370000000, 2.502591530000000, -0.149327870000000 ] - [ -0.007304720000000, -0.340824940000000, 2.771918450000000 ]- # 19 (Ba) - [ 2.732991900000000, -0.135589630000000, -0.132013110000000 ] - [ -0.206893370000000, 2.502591530000000, 0.149327870000000 ] - [ -0.007304720000000, 0.340824940000000, 2.771918450000000 ]- # 20 (Ba) - [ 2.732991900000000, 0.135589630000000, -0.132013110000000 ] - [ 0.206893370000000, 2.502591530000000, -0.149327870000000 ] - [ -0.007304720000000, -0.340824940000000, 2.771918450000000 ]dielectric_constant: - [ 6.968205040000000, 0.000000000000000, -0.196977820000000 ] - 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