# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/59fc2a10-271d-4513-96fd-95419aef84d0/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 K2SrCl4 / Pc (7) / materials id 674465](https://mdr.nims.go.jp/datasets/dd44510e-af36-4449-9cd7-db384b332bf4) ## 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: "Pc" number: 7 Hall_symbol: "P -2yc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.833439890000000, 0.000000000000000, 0.038240390000000 ] # a - [ 0.000000000000000, 13.013999600000000, 0.000000000000000 ] # b - [ -2.656364220000000, 0.000000000000000, 7.541021630000000 ] # c points: - symbol: K # 1 coordinates: [ 0.700252370000000, 0.055407170000000, 0.828374010000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.173389360000000, 0.558165410000000, 0.290076260000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.056642590000000, 0.190237330000000, 0.426560210000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.729997550000000, 0.377315090000000, 0.993049680000000 ] mass: 39.098300 - symbol: K # 5 coordinates: [ 0.173389360000000, 0.441834590000000, 0.790076260000000 ] mass: 39.098300 - symbol: K # 6 coordinates: [ 0.056642590000000, 0.809762670000000, 0.926560210000000 ] mass: 39.098300 - symbol: K # 7 coordinates: [ 0.700252370000000, 0.944592830000000, 0.328374010000000 ] mass: 39.098300 - symbol: K # 8 coordinates: [ 0.729997550000000, 0.622684910000000, 0.493049680000000 ] mass: 39.098300 - symbol: Sr # 9 coordinates: [ 0.574275580000000, 0.705575050000000, 0.960815340000000 ] mass: 87.620000 - symbol: Sr # 10 coordinates: [ 0.574275580000000, 0.294424950000000, 0.460815340000000 ] mass: 87.620000 - symbol: Sr # 11 coordinates: [ 0.256359590000000, 0.877068270000000, 0.486891890000000 ] mass: 87.620000 - symbol: Sr # 12 coordinates: [ 0.256359590000000, 0.122931730000000, 0.986891890000000 ] mass: 87.620000 - symbol: Cl # 13 coordinates: [ 0.393343570000000, 0.239888500000000, 0.749656270000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.224590060000000, 0.306641600000000, 0.181459540000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.903606740000000, 0.759670930000000, 0.261024290000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.885370460000000, 0.412748480000000, 0.413018440000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.650544970000000, 0.824228800000000, 0.680603460000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.483485850000000, 0.475948380000000, 0.606511120000000 ] mass: 35.453000 - symbol: Cl # 19 coordinates: [ 0.650544970000000, 0.175771200000000, 0.180603460000000 ] mass: 35.453000 - symbol: Cl # 20 coordinates: [ 0.433972990000000, 0.930057160000000, 0.943714100000000 ] mass: 35.453000 - symbol: Cl # 21 coordinates: [ 0.483485850000000, 0.524051620000000, 0.106511120000000 ] mass: 35.453000 - symbol: Cl # 22 coordinates: [ 0.433972990000000, 0.069942840000000, 0.443714100000000 ] mass: 35.453000 - symbol: Cl # 23 coordinates: [ 0.034168300000000, 0.003069280000000, 0.149645400000000 ] mass: 35.453000 - symbol: Cl # 24 coordinates: [ 0.224590060000000, 0.693358400000000, 0.681459540000000 ] mass: 35.453000 - symbol: Cl # 25 coordinates: [ 0.034168300000000, 0.996930720000000, 0.649645400000000 ] mass: 35.453000 - symbol: Cl # 26 coordinates: [ 0.903606740000000, 0.240329070000000, 0.761024290000000 ] mass: 35.453000 - symbol: Cl # 27 coordinates: [ 0.885370460000000, 0.587251520000000, 0.913018440000000 ] mass: 35.453000 - symbol: Cl # 28 coordinates: [ 0.393343570000000, 0.760111500000000, 0.249656270000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.127438694464884, 0.000000000000000, 0.044890945130472 ] # a* - [ 0.000000000000000, 0.076840328164756, 0.000000000000000 ] # b* - [ -0.000646239411122, 0.000000000000000, 0.132380385805994 ] # c*unit_cell: lattice: - [ 7.833439890000000, 0.000000000000000, 0.038240390000000 ] # a - [ 0.000000000000000, 13.013999600000000, 0.000000000000000 ] # b - [ -2.656364220000000, 0.000000000000000, 7.541021630000000 ] # c points: - symbol: K # 1 coordinates: [ 0.700252370000000, 0.055407170000000, 0.828374010000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.173389360000000, 0.558165410000000, 0.290076260000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.056642590000000, 0.190237330000000, 0.426560210000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.729997550000000, 0.377315090000000, 0.993049680000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.173389360000000, 0.441834590000000, 0.790076260000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.056642590000000, 0.809762670000000, 0.926560210000000 ] mass: 39.098300 reduced_to: 6 - symbol: K # 7 coordinates: [ 0.700252370000000, 0.944592830000000, 0.328374010000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.729997550000000, 0.622684910000000, 0.493049680000000 ] mass: 39.098300 reduced_to: 8 - symbol: Sr # 9 coordinates: [ 0.574275580000000, 0.705575050000000, 0.960815340000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.574275580000000, 0.294424950000000, 0.460815340000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 11 coordinates: [ 0.256359590000000, 0.877068270000000, 0.486891890000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 12 coordinates: [ 0.256359590000000, 0.122931730000000, 0.986891890000000 ] mass: 87.620000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.393343570000000, 0.239888500000000, 0.749656270000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.224590060000000, 0.306641600000000, 0.181459540000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.903606740000000, 0.759670930000000, 0.261024290000000 ] mass: 35.453000 reduced_to: 15 - 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symbol: Cl # 25 coordinates: [ 0.034168300000000, 0.996930720000000, 0.649645400000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.903606740000000, 0.240329070000000, 0.761024290000000 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 27 coordinates: [ 0.885370460000000, 0.587251520000000, 0.913018440000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 28 coordinates: [ 0.393343570000000, 0.760111500000000, 0.249656270000000 ] mass: 35.453000 reduced_to: 28supercell: lattice: - [ 15.666879780000000, 0.000000000000000, 0.076480780000000 ] # a - [ 0.000000000000000, 13.013999600000000, 0.000000000000000 ] # b - [ -5.312728440000000, 0.000000000000000, 15.082043260000001 ] # c points: - symbol: K # 1 coordinates: [ 0.350126185000000, 0.055407170000000, 0.414187005000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.850126185000000, 0.055407170000000, 0.414187005000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.350126185000000, 0.055407170000000, 0.914187005000000 ] mass: 39.098300 reduced_to: 1 - 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symbol: K # 31 coordinates: [ 0.364998775000000, 0.622684910000000, 0.746524840000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 32 coordinates: [ 0.864998775000000, 0.622684910000000, 0.746524840000000 ] mass: 39.098300 reduced_to: 29 - symbol: Sr # 33 coordinates: [ 0.287137790000000, 0.705575050000000, 0.480407670000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 34 coordinates: [ 0.787137790000000, 0.705575050000000, 0.480407670000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 35 coordinates: [ 0.287137790000000, 0.705575050000000, 0.980407670000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 36 coordinates: [ 0.787137790000000, 0.705575050000000, 0.980407670000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 37 coordinates: [ 0.287137790000000, 0.294424950000000, 0.230407670000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 38 coordinates: [ 0.787137790000000, 0.294424950000000, 0.230407670000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 39 coordinates: [ 0.287137790000000, 0.294424950000000, 0.730407670000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 40 coordinates: [ 0.787137790000000, 0.294424950000000, 0.730407670000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 41 coordinates: [ 0.128179795000000, 0.877068270000000, 0.243445945000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 42 coordinates: [ 0.628179795000000, 0.877068270000000, 0.243445945000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 43 coordinates: [ 0.128179795000000, 0.877068270000000, 0.743445945000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 44 coordinates: [ 0.628179795000000, 0.877068270000000, 0.743445945000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 45 coordinates: [ 0.128179795000000, 0.122931730000000, 0.493445945000000 ] mass: 87.620000 reduced_to: 45 - symbol: Sr # 46 coordinates: [ 0.628179795000000, 0.122931730000000, 0.493445945000000 ] mass: 87.620000 reduced_to: 45 - symbol: Sr # 47 coordinates: [ 0.128179795000000, 0.122931730000000, 0.993445945000000 ] mass: 87.620000 reduced_to: 45 - symbol: Sr # 48 coordinates: [ 0.628179795000000, 0.122931730000000, 0.993445945000000 ] mass: 87.620000 reduced_to: 45 - symbol: Cl # 49 coordinates: [ 0.196671785000000, 0.239888500000000, 0.374828135000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.696671785000000, 0.239888500000000, 0.374828135000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.196671785000000, 0.239888500000000, 0.874828135000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.696671785000000, 0.239888500000000, 0.874828135000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.112295030000000, 0.306641600000000, 0.090729770000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.612295030000000, 0.306641600000000, 0.090729770000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 55 coordinates: [ 0.112295030000000, 0.306641600000000, 0.590729770000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 56 coordinates: [ 0.612295030000000, 0.306641600000000, 0.590729770000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 57 coordinates: [ 0.451803370000000, 0.759670930000000, 0.130512145000000 ] mass: 35.453000 reduced_to: 57 - 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symbol: Cl # 76 coordinates: [ 0.825272485000000, 0.175771200000000, 0.590301730000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 77 coordinates: [ 0.216986495000000, 0.930057160000000, 0.471857050000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 78 coordinates: [ 0.716986495000000, 0.930057160000000, 0.471857050000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 79 coordinates: [ 0.216986495000000, 0.930057160000000, 0.971857050000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 80 coordinates: [ 0.716986495000000, 0.930057160000000, 0.971857050000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 81 coordinates: [ 0.241742925000000, 0.524051620000000, 0.053255560000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 82 coordinates: [ 0.741742925000000, 0.524051620000000, 0.053255560000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 83 coordinates: [ 0.241742925000000, 0.524051620000000, 0.553255560000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 84 coordinates: [ 0.741742925000000, 0.524051620000000, 0.553255560000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 85 coordinates: [ 0.216986495000000, 0.069942840000000, 0.221857050000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 86 coordinates: [ 0.716986495000000, 0.069942840000000, 0.221857050000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 87 coordinates: [ 0.216986495000000, 0.069942840000000, 0.721857050000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 88 coordinates: [ 0.716986495000000, 0.069942840000000, 0.721857050000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 89 coordinates: [ 0.017084150000000, 0.003069280000000, 0.074822700000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 90 coordinates: [ 0.517084150000000, 0.003069280000000, 0.074822700000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 91 coordinates: [ 0.017084150000000, 0.003069280000000, 0.574822700000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 92 coordinates: [ 0.517084150000000, 0.003069280000000, 0.574822700000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 93 coordinates: [ 0.112295030000000, 0.693358400000000, 0.340729770000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 94 coordinates: [ 0.612295030000000, 0.693358400000000, 0.340729770000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 95 coordinates: [ 0.112295030000000, 0.693358400000000, 0.840729770000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 96 coordinates: [ 0.612295030000000, 0.693358400000000, 0.840729770000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 97 coordinates: [ 0.017084150000000, 0.996930720000000, 0.324822700000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 98 coordinates: [ 0.517084150000000, 0.996930720000000, 0.324822700000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 99 coordinates: [ 0.017084150000000, 0.996930720000000, 0.824822700000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 100 coordinates: [ 0.517084150000000, 0.996930720000000, 0.824822700000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 101 coordinates: [ 0.451803370000000, 0.240329070000000, 0.380512145000000 ] mass: 35.453000 reduced_to: 101 - symbol: Cl # 102 coordinates: [ 0.951803370000000, 0.240329070000000, 0.380512145000000 ] mass: 35.453000 reduced_to: 101 - symbol: Cl # 103 coordinates: [ 0.451803370000000, 0.240329070000000, 0.880512145000000 ] mass: 35.453000 reduced_to: 101 - symbol: Cl # 104 coordinates: [ 0.951803370000000, 0.240329070000000, 0.880512145000000 ] mass: 35.453000 reduced_to: 101 - symbol: Cl # 105 coordinates: [ 0.442685230000000, 0.587251520000000, 0.456509220000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 106 coordinates: [ 0.942685230000000, 0.587251520000000, 0.456509220000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 107 coordinates: [ 0.442685230000000, 0.587251520000000, 0.956509220000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 108 coordinates: [ 0.942685230000000, 0.587251520000000, 0.956509220000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 109 coordinates: [ 0.196671785000000, 0.760111500000000, 0.124828135000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 110 coordinates: [ 0.696671785000000, 0.760111500000000, 0.124828135000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 111 coordinates: [ 0.196671785000000, 0.760111500000000, 0.624828135000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 112 coordinates: [ 0.696671785000000, 0.760111500000000, 0.624828135000000 ] mass: 35.453000 reduced_to: 109born_effective_charge:- # 1 (K) - [ 1.219158240000000, 0.010917620000000, 0.009408630000000 ] - [ 0.002219530000000, 1.127225350000000, 0.019930210000000 ] - [ 0.002619570000000, 0.001474900000000, 1.154706430000000 ]- # 2 (K) - [ 1.228877800000000, -0.037379980000000, 0.048552250000000 ] - [ -0.025254220000000, 1.284036800000000, -0.056942150000000 ] - [ 0.015114110000000, -0.031856930000000, 1.157199020000000 ]- # 3 (K) - [ 1.220387530000000, -0.081833760000000, -0.004491400000000 ] - [ -0.068857350000000, 1.118577170000000, -0.001145790000000 ] - [ -0.001885450000000, 0.001990050000000, 1.144636420000000 ]- # 4 (K) - [ 1.107855910000000, 0.003447620000000, -0.027099750000000 ] - [ -0.021910990000000, 1.256180020000000, 0.016603510000000 ] - [ -0.004889700000000, -0.007672320000000, 1.219058350000000 ]- # 5 (K) - [ 1.228877800000000, 0.037379980000000, 0.048552250000000 ] - [ 0.025254220000000, 1.284036800000000, 0.056942150000000 ] - [ 0.015114110000000, 0.031856930000000, 1.157199020000000 ]- # 6 (K) - [ 1.220387530000000, 0.081833760000000, -0.004491400000000 ] - [ 0.068857350000000, 1.118577170000000, 0.001145790000000 ] - [ -0.001885450000000, -0.001990050000000, 1.144636420000000 ]- # 7 (K) - [ 1.219158240000000, -0.010917620000000, 0.009408630000000 ] - [ -0.002219530000000, 1.127225350000000, -0.019930210000000 ] - [ 0.002619570000000, -0.001474900000000, 1.154706430000000 ]- # 8 (K) - [ 1.107855910000000, -0.003447620000000, -0.027099750000000 ] - [ 0.021910990000000, 1.256180020000000, -0.016603510000000 ] - [ -0.004889700000000, 0.007672320000000, 1.219058350000000 ]- # 9 (Sr) - [ 2.408215600000000, -0.074966210000000, -0.007354160000000 ] - [ -0.073077720000000, 2.457837820000000, -0.122510750000000 ] - [ -0.022772130000000, -0.130239800000000, 2.412236960000000 ]- # 10 (Sr) - [ 2.408215600000000, 0.074966210000000, -0.007354160000000 ] - [ 0.073077720000000, 2.457837820000000, 0.122510750000000 ] - [ -0.022772130000000, 0.130239800000000, 2.412236960000000 ]- # 11 (Sr) - [ 2.352874880000000, -0.033144020000000, -0.027750600000000 ] - [ -0.055550860000000, 2.430582910000000, -0.049629590000000 ] - [ -0.001389870000000, -0.043786230000000, 2.510956420000000 ]- # 12 (Sr) - [ 2.352874880000000, 0.033144020000000, -0.027750600000000 ] - [ 0.055550860000000, 2.430582910000000, 0.049629590000000 ] - [ -0.001389870000000, 0.043786230000000, 2.510956420000000 ]- # 13 (Cl) - [ -1.296953680000000, -0.168159380000000, 0.267955890000000 ] - [ -0.157012710000000, -1.068465010000000, 0.143050250000000 ] - [ 0.260748340000000, 0.180602720000000, -1.250775890000000 ]- # 14 (Cl) - [ -1.095516140000000, 0.097258880000000, -0.129473520000000 ] - [ 0.093210270000000, -1.239250150000000, -0.113172930000000 ] - [ -0.123332000000000, -0.108519520000000, -1.275496750000000 ]- # 15 (Cl) - [ -1.352676900000000, -0.155531540000000, -0.292589610000000 ] - [ -0.134244640000000, -1.056757880000000, -0.148502820000000 ] - [ -0.260696250000000, -0.136997690000000, -1.242804620000000 ]- # 16 (Cl) - [ -1.280437740000000, -0.165263350000000, 0.009627880000000 ] - [ -0.153990860000000, -1.236670980000000, -0.000021440000000 ] - [ 0.011226630000000, 0.002019250000000, -1.058147160000000 ]- # 17 (Cl) - [ -1.225649570000000, -0.005705520000000, -0.027864340000000 ] - [ 0.020753800000000, -1.098672360000000, 0.191746410000000 ] - [ -0.035675120000000, 0.195521930000000, -1.243260270000000 ]- # 18 (Cl) - [ -1.057907910000000, 0.113633080000000, 0.092015580000000 ] - [ 0.151430620000000, -1.400821660000000, -0.111837140000000 ] - [ 0.098194790000000, -0.111713070000000, -1.131969360000000 ]- # 19 (Cl) - [ -1.225649570000000, 0.005705520000000, -0.027864340000000 ] - [ -0.020753800000000, -1.098672360000000, -0.191746410000000 ] - [ -0.035675120000000, -0.195521930000000, -1.243260270000000 ]- # 20 (Cl) - [ -1.050922910000000, 0.202935940000000, 0.013128580000000 ] - [ 0.215326140000000, -1.464400840000000, -0.080095060000000 ] - [ -0.012015570000000, -0.066839550000000, -1.092595310000000 ]- # 21 (Cl) - [ -1.057907910000000, -0.113633080000000, 0.092015580000000 ] - [ -0.151430620000000, -1.400821660000000, 0.111837140000000 ] - [ 0.098194790000000, 0.111713070000000, -1.131969360000000 ]- # 22 (Cl) - [ -1.050922910000000, -0.202935940000000, 0.013128580000000 ] - [ -0.215326140000000, -1.464400840000000, 0.080095060000000 ] - [ -0.012015570000000, 0.066839550000000, -1.092595310000000 ]- # 23 (Cl) - [ -1.177305110000000, -0.110321920000000, 0.075934580000000 ] - [ -0.096882310000000, -1.109401220000000, 0.178849400000000 ] - [ 0.074752650000000, 0.176360230000000, -1.303744250000000 ]- # 24 (Cl) - [ -1.095516140000000, -0.097258880000000, -0.129473520000000 ] - [ -0.093210270000000, -1.239250150000000, 0.113172930000000 ] - [ -0.123332000000000, 0.108519520000000, -1.275496750000000 ]- # 25 (Cl) - [ -1.177305110000000, 0.110321920000000, 0.075934580000000 ] - [ 0.096882310000000, -1.109401220000000, -0.178849400000000 ] - [ 0.074752650000000, -0.176360230000000, -1.303744250000000 ]- # 26 (Cl) - [ -1.352676900000000, 0.155531540000000, -0.292589610000000 ] - [ 0.134244640000000, -1.056757880000000, 0.148502820000000 ] - [ -0.260696250000000, 0.136997690000000, -1.242804620000000 ]- # 27 (Cl) - [ -1.280437740000000, 0.165263350000000, 0.009627880000000 ] - [ 0.153990860000000, -1.236670980000000, 0.000021440000000 ] - [ 0.011226630000000, -0.002019250000000, -1.058147160000000 ]- # 28 (Cl) - [ -1.296953680000000, 0.168159380000000, 0.267955890000000 ] - [ 0.157012710000000, -1.068465010000000, -0.143050250000000 ] - [ 0.260748340000000, -0.180602720000000, -1.250775890000000 ]dielectric_constant: - [ 2.778042730000000, 0.000000000000000, -0.000942610000000 ] - [ 0.000000000000000, 2.800903350000000, 0.000000000000000 ] - [ -0.000940220000000, 0.000000000000000, 2.798153370000000 ]displacements:- atom: 1 displacement: [ 0.0099998808478626, 0.0000000000000000, 0.0000488162734310 ] forces: - [ -0.0253768200000000, -0.0086225200000000, -0.0024476700000000 ] - 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