# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/abc29bb6-0206-46a5-99d1-d73c7f2ae5af/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 Rb3CuO2 / P2_1/c (14) / materials id 28568](https://mdr.nims.go.jp/datasets/afa291b6-ab73-4d95-b095-bedda17f7df2) ## 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, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.712865520000000, 0.000000000000000, 0.012366530000000 ] # a - [ 0.000000000000000, 9.639314389999999, 0.000000000000000 ] # b - [ -3.514154390000000, 0.000000000000000, 8.714965090000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.259909360000000, 0.290804010000000, 0.187499680000000 ] mass: 85.467800 - symbol: Rb # 2 coordinates: [ 0.740090640000000, 0.790804010000000, 0.312500320000000 ] mass: 85.467800 - symbol: Rb # 3 coordinates: [ 0.740090640000000, 0.709195990000000, 0.812500320000000 ] mass: 85.467800 - symbol: Rb # 4 coordinates: [ 0.259909360000000, 0.209195990000000, 0.687499680000000 ] mass: 85.467800 - symbol: Rb # 5 coordinates: [ 0.764229940000000, 0.024725530000000, 0.624468460000000 ] mass: 85.467800 - symbol: Rb # 6 coordinates: [ 0.235770060000000, 0.524725530000000, 0.875531540000000 ] mass: 85.467800 - symbol: Rb # 7 coordinates: [ 0.235770060000000, 0.975274470000000, 0.375531540000000 ] mass: 85.467800 - symbol: Rb # 8 coordinates: [ 0.764229940000000, 0.475274470000000, 0.124468460000000 ] mass: 85.467800 - symbol: Rb # 9 coordinates: [ 0.746009450000000, 0.463677790000000, 0.505487020000000 ] mass: 85.467800 - symbol: Rb # 10 coordinates: [ 0.253990550000000, 0.963677790000000, 0.994512980000000 ] mass: 85.467800 - symbol: Rb # 11 coordinates: [ 0.253990550000000, 0.536322210000000, 0.494512980000000 ] mass: 85.467800 - symbol: Rb # 12 coordinates: [ 0.746009450000000, 0.036322210000000, 0.005487020000000 ] mass: 85.467800 - symbol: Cu # 13 coordinates: [ 0.791547210000000, 0.321080700000000, 0.827030900000000 ] mass: 63.546000 - symbol: Cu # 14 coordinates: [ 0.208452790000000, 0.821080700000000, 0.672969100000000 ] mass: 63.546000 - symbol: Cu # 15 coordinates: [ 0.208452790000000, 0.678919300000000, 0.172969100000000 ] mass: 63.546000 - symbol: Cu # 16 coordinates: [ 0.791547210000000, 0.178919300000000, 0.327030900000000 ] mass: 63.546000 - symbol: O # 17 coordinates: [ 0.431537100000000, 0.938525460000000, 0.723032220000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.568462900000000, 0.438525460000000, 0.776967780000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.568462900000000, 0.061474540000000, 0.276967780000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.431537100000000, 0.561474540000000, 0.223032220000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.009561480000000, 0.300289870000000, 0.379041010000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.990438520000000, 0.800289870000000, 0.120958990000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.990438520000000, 0.699710130000000, 0.620958990000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.009561480000000, 0.199710130000000, 0.879041010000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.148857102640260, 0.000000000000000, 0.060023974315880 ] # a* - [ 0.000000000000000, 0.103741818094181, 0.000000000000000 ] # b* - [ -0.000211228135340, 0.000000000000000, 0.114659978714947 ] # c*unit_cell: lattice: - [ 6.712865520000000, 0.000000000000000, 0.012366530000000 ] # a - [ 0.000000000000000, 9.639314389999999, 0.000000000000000 ] # b - [ -3.514154390000000, 0.000000000000000, 8.714965090000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.259909360000000, 0.290804010000000, 0.187499680000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.740090640000000, 0.790804010000000, 0.312500320000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 3 coordinates: [ 0.740090640000000, 0.709195990000000, 0.812500320000000 ] mass: 85.467800 reduced_to: 3 - symbol: Rb # 4 coordinates: [ 0.259909360000000, 0.209195990000000, 0.687499680000000 ] mass: 85.467800 reduced_to: 4 - symbol: Rb # 5 coordinates: [ 0.764229940000000, 0.024725530000000, 0.624468460000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 6 coordinates: [ 0.235770060000000, 0.524725530000000, 0.875531540000000 ] mass: 85.467800 reduced_to: 6 - symbol: Rb # 7 coordinates: [ 0.235770060000000, 0.975274470000000, 0.375531540000000 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 8 coordinates: [ 0.764229940000000, 0.475274470000000, 0.124468460000000 ] mass: 85.467800 reduced_to: 8 - symbol: Rb # 9 coordinates: [ 0.746009450000000, 0.463677790000000, 0.505487020000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 10 coordinates: [ 0.253990550000000, 0.963677790000000, 0.994512980000000 ] mass: 85.467800 reduced_to: 10 - symbol: Rb # 11 coordinates: [ 0.253990550000000, 0.536322210000000, 0.494512980000000 ] mass: 85.467800 reduced_to: 11 - symbol: Rb # 12 coordinates: [ 0.746009450000000, 0.036322210000000, 0.005487020000000 ] mass: 85.467800 reduced_to: 12 - symbol: Cu # 13 coordinates: [ 0.791547210000000, 0.321080700000000, 0.827030900000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.208452790000000, 0.821080700000000, 0.672969100000000 ] mass: 63.546000 reduced_to: 14 - symbol: Cu # 15 coordinates: [ 0.208452790000000, 0.678919300000000, 0.172969100000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.791547210000000, 0.178919300000000, 0.327030900000000 ] mass: 63.546000 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.431537100000000, 0.938525460000000, 0.723032220000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.568462900000000, 0.438525460000000, 0.776967780000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.568462900000000, 0.061474540000000, 0.276967780000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.431537100000000, 0.561474540000000, 0.223032220000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.009561480000000, 0.300289870000000, 0.379041010000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.990438520000000, 0.800289870000000, 0.120958990000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.990438520000000, 0.699710130000000, 0.620958990000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.009561480000000, 0.199710130000000, 0.879041010000000 ] mass: 15.999400 reduced_to: 24supercell: lattice: - [ 13.425731040000001, 0.000000000000000, 0.024733060000000 ] # a - [ 0.000000000000000, 9.639314389999999, 0.000000000000000 ] # b - [ -7.028308780000000, 0.000000000000000, 17.429930179999999 ] # c points: - symbol: Rb # 1 coordinates: [ 0.129954680000000, 0.290804010000000, 0.093749840000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.629954680000000, 0.290804010000000, 0.093749840000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 3 coordinates: [ 0.129954680000000, 0.290804010000000, 0.593749840000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 4 coordinates: [ 0.629954680000000, 0.290804010000000, 0.593749840000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 5 coordinates: [ 0.370045320000000, 0.790804010000000, 0.156250160000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 6 coordinates: [ 0.870045320000000, 0.790804010000000, 0.156250160000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 7 coordinates: [ 0.370045320000000, 0.790804010000000, 0.656250160000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 8 coordinates: [ 0.870045320000000, 0.790804010000000, 0.656250160000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 9 coordinates: [ 0.370045320000000, 0.709195990000000, 0.406250160000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 10 coordinates: [ 0.870045320000000, 0.709195990000000, 0.406250160000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 11 coordinates: [ 0.370045320000000, 0.709195990000000, 0.906250160000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 12 coordinates: [ 0.870045320000000, 0.709195990000000, 0.906250160000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 13 coordinates: [ 0.129954680000000, 0.209195990000000, 0.343749840000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 14 coordinates: [ 0.629954680000000, 0.209195990000000, 0.343749840000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 15 coordinates: [ 0.129954680000000, 0.209195990000000, 0.843749840000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 16 coordinates: [ 0.629954680000000, 0.209195990000000, 0.843749840000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 17 coordinates: [ 0.382114970000000, 0.024725530000000, 0.312234230000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 18 coordinates: [ 0.882114970000000, 0.024725530000000, 0.312234230000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 19 coordinates: [ 0.382114970000000, 0.024725530000000, 0.812234230000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 20 coordinates: [ 0.882114970000000, 0.024725530000000, 0.812234230000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 21 coordinates: [ 0.117885030000000, 0.524725530000000, 0.437765770000000 ] mass: 85.467800 reduced_to: 21 - symbol: Rb # 22 coordinates: [ 0.617885030000000, 0.524725530000000, 0.437765770000000 ] mass: 85.467800 reduced_to: 21 - symbol: Rb # 23 coordinates: [ 0.117885030000000, 0.524725530000000, 0.937765770000000 ] mass: 85.467800 reduced_to: 21 - symbol: Rb # 24 coordinates: [ 0.617885030000000, 0.524725530000000, 0.937765770000000 ] mass: 85.467800 reduced_to: 21 - symbol: Rb # 25 coordinates: [ 0.117885030000000, 0.975274470000000, 0.187765770000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 26 coordinates: [ 0.617885030000000, 0.975274470000000, 0.187765770000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 27 coordinates: [ 0.117885030000000, 0.975274470000000, 0.687765770000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 28 coordinates: [ 0.617885030000000, 0.975274470000000, 0.687765770000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 29 coordinates: [ 0.382114970000000, 0.475274470000000, 0.062234230000000 ] mass: 85.467800 reduced_to: 29 - symbol: Rb # 30 coordinates: [ 0.882114970000000, 0.475274470000000, 0.062234230000000 ] mass: 85.467800 reduced_to: 29 - symbol: Rb # 31 coordinates: [ 0.382114970000000, 0.475274470000000, 0.562234230000000 ] mass: 85.467800 reduced_to: 29 - symbol: Rb # 32 coordinates: [ 0.882114970000000, 0.475274470000000, 0.562234230000000 ] mass: 85.467800 reduced_to: 29 - symbol: Rb # 33 coordinates: [ 0.373004725000000, 0.463677790000000, 0.252743510000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 34 coordinates: [ 0.873004725000000, 0.463677790000000, 0.252743510000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 35 coordinates: [ 0.373004725000000, 0.463677790000000, 0.752743510000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 36 coordinates: [ 0.873004725000000, 0.463677790000000, 0.752743510000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 37 coordinates: [ 0.126995275000000, 0.963677790000000, 0.497256490000000 ] mass: 85.467800 reduced_to: 37 - symbol: Rb # 38 coordinates: [ 0.626995275000000, 0.963677790000000, 0.497256490000000 ] mass: 85.467800 reduced_to: 37 - symbol: Rb # 39 coordinates: [ 0.126995275000000, 0.963677790000000, 0.997256490000000 ] mass: 85.467800 reduced_to: 37 - symbol: Rb # 40 coordinates: [ 0.626995275000000, 0.963677790000000, 0.997256490000000 ] mass: 85.467800 reduced_to: 37 - symbol: Rb # 41 coordinates: [ 0.126995275000000, 0.536322210000000, 0.247256490000000 ] mass: 85.467800 reduced_to: 41 - symbol: Rb # 42 coordinates: [ 0.626995275000000, 0.536322210000000, 0.247256490000000 ] mass: 85.467800 reduced_to: 41 - symbol: Rb # 43 coordinates: [ 0.126995275000000, 0.536322210000000, 0.747256490000000 ] mass: 85.467800 reduced_to: 41 - symbol: Rb # 44 coordinates: [ 0.626995275000000, 0.536322210000000, 0.747256490000000 ] mass: 85.467800 reduced_to: 41 - symbol: Rb # 45 coordinates: [ 0.373004725000000, 0.036322210000000, 0.002743510000000 ] mass: 85.467800 reduced_to: 45 - symbol: Rb # 46 coordinates: [ 0.873004725000000, 0.036322210000000, 0.002743510000000 ] mass: 85.467800 reduced_to: 45 - symbol: Rb # 47 coordinates: [ 0.373004725000000, 0.036322210000000, 0.502743510000000 ] mass: 85.467800 reduced_to: 45 - symbol: Rb # 48 coordinates: [ 0.873004725000000, 0.036322210000000, 0.502743510000000 ] mass: 85.467800 reduced_to: 45 - symbol: Cu # 49 coordinates: [ 0.395773605000000, 0.321080700000000, 0.413515450000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 50 coordinates: [ 0.895773605000000, 0.321080700000000, 0.413515450000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 51 coordinates: [ 0.395773605000000, 0.321080700000000, 0.913515450000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 52 coordinates: [ 0.895773605000000, 0.321080700000000, 0.913515450000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 53 coordinates: [ 0.104226395000000, 0.821080700000000, 0.336484550000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 54 coordinates: [ 0.604226395000000, 0.821080700000000, 0.336484550000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 55 coordinates: [ 0.104226395000000, 0.821080700000000, 0.836484550000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 56 coordinates: [ 0.604226395000000, 0.821080700000000, 0.836484550000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 57 coordinates: [ 0.104226395000000, 0.678919300000000, 0.086484550000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 58 coordinates: [ 0.604226395000000, 0.678919300000000, 0.086484550000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 59 coordinates: [ 0.104226395000000, 0.678919300000000, 0.586484550000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 60 coordinates: [ 0.604226395000000, 0.678919300000000, 0.586484550000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 61 coordinates: [ 0.395773605000000, 0.178919300000000, 0.163515450000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 62 coordinates: [ 0.895773605000000, 0.178919300000000, 0.163515450000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 63 coordinates: [ 0.395773605000000, 0.178919300000000, 0.663515450000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 64 coordinates: [ 0.895773605000000, 0.178919300000000, 0.663515450000000 ] mass: 63.546000 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.215768550000000, 0.938525460000000, 0.361516110000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.715768550000000, 0.938525460000000, 0.361516110000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.215768550000000, 0.938525460000000, 0.861516110000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.715768550000000, 0.938525460000000, 0.861516110000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.284231450000000, 0.438525460000000, 0.388483890000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.784231450000000, 0.438525460000000, 0.388483890000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.284231450000000, 0.438525460000000, 0.888483890000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.784231450000000, 0.438525460000000, 0.888483890000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.284231450000000, 0.061474540000000, 0.138483890000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.784231450000000, 0.061474540000000, 0.138483890000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.284231450000000, 0.061474540000000, 0.638483890000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.784231450000000, 0.061474540000000, 0.638483890000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.215768550000000, 0.561474540000000, 0.111516110000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.715768550000000, 0.561474540000000, 0.111516110000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.215768550000000, 0.561474540000000, 0.611516110000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.715768550000000, 0.561474540000000, 0.611516110000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.004780740000000, 0.300289870000000, 0.189520505000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.504780740000000, 0.300289870000000, 0.189520505000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.004780740000000, 0.300289870000000, 0.689520505000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.504780740000000, 0.300289870000000, 0.689520505000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.495219260000000, 0.800289870000000, 0.060479495000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.995219260000000, 0.800289870000000, 0.060479495000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.495219260000000, 0.800289870000000, 0.560479495000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.995219260000000, 0.800289870000000, 0.560479495000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.495219260000000, 0.699710130000000, 0.310479495000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.995219260000000, 0.699710130000000, 0.310479495000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.495219260000000, 0.699710130000000, 0.810479495000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.995219260000000, 0.699710130000000, 0.810479495000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.004780740000000, 0.199710130000000, 0.439520505000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.504780740000000, 0.199710130000000, 0.439520505000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.004780740000000, 0.199710130000000, 0.939520505000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.504780740000000, 0.199710130000000, 0.939520505000000 ] mass: 15.999400 reduced_to: 93born_effective_charge:- # 1 (Rb) - [ 1.175573470000000, -0.057052850000000, 0.048583230000000 ] - [ 0.006452560000000, 1.186303430000000, 0.019737940000000 ] - [ 0.051513180000000, 0.020746870000000, 1.070341470000000 ]- # 2 (Rb) - [ 1.175573470000000, 0.057052850000000, 0.048583230000000 ] - [ -0.006452560000000, 1.186303430000000, -0.019737940000000 ] - [ 0.051513180000000, -0.020746870000000, 1.070341470000000 ]- # 3 (Rb) - [ 1.175573470000000, -0.057052850000000, 0.048583230000000 ] - [ 0.006452560000000, 1.186303430000000, 0.019737940000000 ] - [ 0.051513180000000, 0.020746870000000, 1.070341470000000 ]- # 4 (Rb) - [ 1.175573470000000, 0.057052850000000, 0.048583230000000 ] - [ -0.006452560000000, 1.186303430000000, -0.019737940000000 ] - [ 0.051513180000000, -0.020746870000000, 1.070341470000000 ]- # 5 (Rb) - [ 1.202705640000000, 0.007110840000000, -0.145085350000000 ] - [ 0.113940140000000, 1.096612300000000, 0.043453160000000 ] - [ -0.060035950000000, 0.077031980000000, 1.188862300000000 ]- # 6 (Rb) - [ 1.202705640000000, -0.007110840000000, -0.145085350000000 ] - [ -0.113940140000000, 1.096612300000000, -0.043453160000000 ] - [ -0.060035950000000, -0.077031980000000, 1.188862300000000 ]- # 7 (Rb) - [ 1.202705640000000, 0.007110840000000, -0.145085350000000 ] - [ 0.113940140000000, 1.096612300000000, 0.043453160000000 ] - [ -0.060035950000000, 0.077031980000000, 1.188862300000000 ]- # 8 (Rb) - [ 1.202705640000000, -0.007110840000000, -0.145085350000000 ] - [ -0.113940140000000, 1.096612300000000, -0.043453160000000 ] - [ -0.060035950000000, -0.077031980000000, 1.188862300000000 ]- # 9 (Rb) - [ 1.043495220000000, 0.062098190000000, 0.083007800000000 ] - [ -0.027773260000000, 1.232041250000000, 0.027720300000000 ] - [ -0.002807940000000, 0.095346470000000, 1.253406750000000 ]- # 10 (Rb) - [ 1.043495220000000, -0.062098190000000, 0.083007800000000 ] - [ 0.027773260000000, 1.232041250000000, -0.027720300000000 ] - [ -0.002807940000000, -0.095346470000000, 1.253406750000000 ]- # 11 (Rb) - [ 1.043495220000000, 0.062098190000000, 0.083007800000000 ] - [ -0.027773260000000, 1.232041250000000, 0.027720300000000 ] - [ -0.002807940000000, 0.095346470000000, 1.253406750000000 ]- # 12 (Rb) - [ 1.043495220000000, -0.062098190000000, 0.083007800000000 ] - [ 0.027773260000000, 1.232041250000000, -0.027720300000000 ] - [ -0.002807940000000, -0.095346470000000, 1.253406750000000 ]- # 13 (Cu) - [ 0.460429900000000, -1.152247160000000, 0.463514050000000 ] - [ -1.253829000000000, 0.193350960000000, -0.462195300000000 ] - [ 0.465338470000000, -0.427253960000000, -0.720028280000000 ]- # 14 (Cu) - [ 0.460429900000000, 1.152247159999999, 0.463514050000000 ] - [ 1.253829000000001, 0.193350960000000, 0.462195300000000 ] - [ 0.465338470000000, 0.427253960000000, -0.720028280000000 ]- # 15 (Cu) - [ 0.460429900000000, -1.152247159999999, 0.463514050000000 ] - [ -1.253829000000001, 0.193350960000000, -0.462195300000000 ] - [ 0.465338470000000, -0.427253960000000, -0.720028280000000 ]- # 16 (Cu) - [ 0.460429900000000, 1.152247159999999, 0.463514050000000 ] - [ 1.253829000000001, 0.193350960000000, 0.462195300000000 ] - [ 0.465338470000000, 0.427253960000000, -0.720028280000000 ]- # 17 (O) - [ -2.053042040000000, -0.521037190000000, -0.260620170000000 ] - [ -0.617833170000000, -1.791006390000000, -0.208784870000000 ] - [ -0.271719490000000, -0.181606440000000, -1.392773570000000 ]- # 18 (O) - [ -2.053042040000000, 0.521037190000000, -0.260620170000000 ] - [ 0.617833170000000, -1.791006390000000, 0.208784870000000 ] - [ -0.271719490000000, 0.181606440000000, -1.392773570000000 ]- # 19 (O) - [ -2.053042040000000, -0.521037190000000, -0.260620170000000 ] - [ -0.617833170000000, -1.791006390000000, -0.208784870000000 ] - [ -0.271719490000000, -0.181606440000000, -1.392773570000000 ]- # 20 (O) - [ -2.053042040000000, 0.521037190000000, -0.260620170000000 ] - [ 0.617833170000000, -1.791006390000000, 0.208784870000000 ] - [ -0.271719490000000, 0.181606440000000, -1.392773570000000 ]- # 21 (O) - [ -1.829162200000000, -0.617806760000000, -0.189399560000000 ] - [ -0.599058920000000, -1.917301570000000, -0.188572520000000 ] - [ -0.182288290000000, -0.223186840000000, -1.399808660000000 ]- # 22 (O) - [ -1.829162200000001, 0.617806760000000, -0.189399560000000 ] - [ 0.599058920000000, -1.917301570000000, 0.188572520000000 ] - [ -0.182288290000000, 0.223186840000000, -1.399808660000000 ]- # 23 (O) - [ -1.829162200000001, -0.617806760000000, -0.189399560000000 ] - [ -0.599058920000000, -1.917301570000000, -0.188572520000000 ] - [ -0.182288290000000, -0.223186840000000, -1.399808660000000 ]- # 24 (O) - [ -1.829162200000001, 0.617806760000000, -0.189399560000000 ] - [ 0.599058920000000, -1.917301570000000, 0.188572520000000 ] - [ -0.182288290000000, 0.223186840000000, -1.399808660000000 ]dielectric_constant: - [ 3.509237240000000, 0.000000000000000, 0.033641660000000 ] - [ 0.000000000000000, 3.530317510000000, 0.000000000000000 ] - [ 0.033645720000000, 0.000000000000000, 3.441189530000000 ]displacements:- atom: 1 displacement: [ 0.0099999830312944, 0.0000000000000000, 0.0000184221015284 ] forces: - [ -0.0232623200000000, -0.0006094100000000, -0.0004927900000000 ] - [ 0.0008450400000000, -0.0001352300000000, 0.0000156200000000 ] - [ 0.0000536900000000, -0.0001140700000000, -0.0000275400000000 ] - [ 0.0000594300000000, -0.0000865000000000, 0.0001379100000000 ] - [ -0.0000439700000000, -0.0002984500000000, 0.0000255500000000 ] - [ 0.0001040500000000, -0.0000697000000000, -0.0001279700000000 ] - [ -0.0000249900000000, -0.0000932700000000, -0.0000318800000000 ] - [ -0.0000888900000000, -0.0001016500000000, -0.0000257400000000 ] - 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