# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/15e6042f-e381-4484-a1cb-6381113f02b0/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 ErAg(PSe3)2 / P-31c (163) / materials id 13384](https://mdr.nims.go.jp/datasets/d6e8617a-8725-4c6c-a41f-4e7171e825e0) ## 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-31c" number: 163 Hall_symbol: "-P 3 2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.506471590000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.253235790000000, 5.634769690000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.429209520000001 ] # c points: - symbol: P # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.334073550000000 ] mass: 30.973762 - symbol: P # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.165926450000000 ] mass: 30.973762 - symbol: P # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.665926450000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.834073550000000 ] mass: 30.973762 - symbol: Se # 5 coordinates: [ 0.014632830000000, 0.673662460000000, 0.883441960000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.659029640000000, 0.985367170000000, 0.883441960000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.326337540000000, 0.340970360000000, 0.883441960000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.659029640000000, 0.673662460000000, 0.616558040000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.326337540000000, 0.985367170000000, 0.616558040000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.014632830000000, 0.340970360000000, 0.616558040000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.985367170000000, 0.326337540000000, 0.116558040000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.340970360000000, 0.014632830000000, 0.116558040000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.673662460000000, 0.659029640000000, 0.116558040000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.340970360000000, 0.326337540000000, 0.383441960000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.673662460000000, 0.014632830000000, 0.383441960000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.985367170000000, 0.659029640000000, 0.383441960000000 ] mass: 78.960000 - symbol: Ag # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 107.868200 - symbol: Ag # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 107.868200 - symbol: Er # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 167.259000 - symbol: Er # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 167.259000 reciprocal_lattice: # without 2pi - [ 0.153693132470897, 0.088734771204382, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.177469542681522, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.074464546741244 ] # c*unit_cell: lattice: - [ 6.506471590000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.253235790000000, 5.634769690000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.429209520000001 ] # c points: - symbol: P # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.334073550000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.165926450000000 ] mass: 30.973762 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.665926450000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.834073550000000 ] mass: 30.973762 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.014632830000000, 0.673662460000000, 0.883441960000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.659029640000000, 0.985367170000000, 0.883441960000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.326337540000000, 0.340970360000000, 0.883441960000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.659029640000000, 0.673662460000000, 0.616558040000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.326337540000000, 0.985367170000000, 0.616558040000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.014632830000000, 0.340970360000000, 0.616558040000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.985367170000000, 0.326337540000000, 0.116558040000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.340970360000000, 0.014632830000000, 0.116558040000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.673662460000000, 0.659029640000000, 0.116558040000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.340970360000000, 0.326337540000000, 0.383441960000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.673662460000000, 0.014632830000000, 0.383441960000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.985367170000000, 0.659029640000000, 0.383441960000000 ] mass: 78.960000 reduced_to: 16 - symbol: Ag # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 18 - symbol: Er # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 167.259000 reduced_to: 19 - symbol: Er # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 167.259000 reduced_to: 20supercell: lattice: - [ 13.012943180000001, 0.000000000000000, 0.000000000000000 ] # a - [ -6.506471580000000, 11.269539379999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.429209520000001 ] # c points: - symbol: P # 1 coordinates: [ 0.333333335000000, 0.166666665000000, 0.334073550000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.833333335000000, 0.166666665000000, 0.334073550000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 3 coordinates: [ 0.333333335000000, 0.666666665000000, 0.334073550000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 4 coordinates: [ 0.833333335000000, 0.666666665000000, 0.334073550000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 5 coordinates: [ 0.333333335000000, 0.166666665000000, 0.165926450000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.833333335000000, 0.166666665000000, 0.165926450000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 7 coordinates: [ 0.333333335000000, 0.666666665000000, 0.165926450000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 8 coordinates: [ 0.833333335000000, 0.666666665000000, 0.165926450000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 9 coordinates: [ 0.166666665000000, 0.333333335000000, 0.665926450000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.666666665000000, 0.333333335000000, 0.665926450000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 11 coordinates: [ 0.166666665000000, 0.833333335000000, 0.665926450000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 12 coordinates: [ 0.666666665000000, 0.833333335000000, 0.665926450000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 13 coordinates: [ 0.166666665000000, 0.333333335000000, 0.834073550000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.666666665000000, 0.333333335000000, 0.834073550000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 15 coordinates: [ 0.166666665000000, 0.833333335000000, 0.834073550000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 16 coordinates: [ 0.666666665000000, 0.833333335000000, 0.834073550000000 ] mass: 30.973762 reduced_to: 13 - symbol: Se # 17 coordinates: [ 0.007316415000000, 0.336831230000000, 0.883441960000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.507316415000000, 0.336831230000000, 0.883441960000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 19 coordinates: [ 0.007316415000000, 0.836831230000000, 0.883441960000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 20 coordinates: [ 0.507316415000000, 0.836831230000000, 0.883441960000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 21 coordinates: [ 0.329514820000000, 0.492683585000000, 0.883441960000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.829514820000000, 0.492683585000000, 0.883441960000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 23 coordinates: [ 0.329514820000000, 0.992683585000000, 0.883441960000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 24 coordinates: [ 0.829514820000000, 0.992683585000000, 0.883441960000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 25 coordinates: [ 0.163168770000000, 0.170485180000000, 0.883441960000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.663168770000000, 0.170485180000000, 0.883441960000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.163168770000000, 0.670485180000000, 0.883441960000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 28 coordinates: [ 0.663168770000000, 0.670485180000000, 0.883441960000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 29 coordinates: [ 0.329514820000000, 0.336831230000000, 0.616558040000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.829514820000000, 0.336831230000000, 0.616558040000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 31 coordinates: [ 0.329514820000000, 0.836831230000000, 0.616558040000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 32 coordinates: [ 0.829514820000000, 0.836831230000000, 0.616558040000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 33 coordinates: [ 0.163168770000000, 0.492683585000000, 0.616558040000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.663168770000000, 0.492683585000000, 0.616558040000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.163168770000000, 0.992683585000000, 0.616558040000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.663168770000000, 0.992683585000000, 0.616558040000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.007316415000000, 0.170485180000000, 0.616558040000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.507316415000000, 0.170485180000000, 0.616558040000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.007316415000000, 0.670485180000000, 0.616558040000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.507316415000000, 0.670485180000000, 0.616558040000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.492683585000000, 0.163168770000000, 0.116558040000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.992683585000000, 0.163168770000000, 0.116558040000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.492683585000000, 0.663168770000000, 0.116558040000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.992683585000000, 0.663168770000000, 0.116558040000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.170485180000000, 0.007316415000000, 0.116558040000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.670485180000000, 0.007316415000000, 0.116558040000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 47 coordinates: [ 0.170485180000000, 0.507316415000000, 0.116558040000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 48 coordinates: [ 0.670485180000000, 0.507316415000000, 0.116558040000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 49 coordinates: [ 0.336831230000000, 0.329514820000000, 0.116558040000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.836831230000000, 0.329514820000000, 0.116558040000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.336831230000000, 0.829514820000000, 0.116558040000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.836831230000000, 0.829514820000000, 0.116558040000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.170485180000000, 0.163168770000000, 0.383441960000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.670485180000000, 0.163168770000000, 0.383441960000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 55 coordinates: [ 0.170485180000000, 0.663168770000000, 0.383441960000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 56 coordinates: [ 0.670485180000000, 0.663168770000000, 0.383441960000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 57 coordinates: [ 0.336831230000000, 0.007316415000000, 0.383441960000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.836831230000000, 0.007316415000000, 0.383441960000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.336831230000000, 0.507316415000000, 0.383441960000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.836831230000000, 0.507316415000000, 0.383441960000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.492683585000000, 0.329514820000000, 0.383441960000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.992683585000000, 0.329514820000000, 0.383441960000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.492683585000000, 0.829514820000000, 0.383441960000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.992683585000000, 0.829514820000000, 0.383441960000000 ] mass: 78.960000 reduced_to: 61 - symbol: Ag # 65 coordinates: [ 0.166666665000000, 0.333333335000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 66 coordinates: [ 0.666666665000000, 0.333333335000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 67 coordinates: [ 0.166666665000000, 0.833333335000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 68 coordinates: [ 0.666666665000000, 0.833333335000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 69 coordinates: [ 0.333333335000000, 0.166666665000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 69 - symbol: Ag # 70 coordinates: [ 0.833333335000000, 0.166666665000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 69 - symbol: Ag # 71 coordinates: [ 0.333333335000000, 0.666666665000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 69 - symbol: Ag # 72 coordinates: [ 0.833333335000000, 0.666666665000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 69 - symbol: Er # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 167.259000 reduced_to: 73 - symbol: Er # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 167.259000 reduced_to: 73 - symbol: Er # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 167.259000 reduced_to: 73 - symbol: Er # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 167.259000 reduced_to: 73 - symbol: Er # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 167.259000 reduced_to: 77 - symbol: Er # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 167.259000 reduced_to: 77 - symbol: Er # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 167.259000 reduced_to: 77 - symbol: Er # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 167.259000 reduced_to: 77born_effective_charge:- # 1 (P) - [ 2.784137640000000, -0.387343880000000, 0.000000000000000 ] - [ 0.387343890000000, 2.784137640000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.364355360000000 ]- # 2 (P) - [ 2.784137635600130, 0.387343887620799, 0.000000000000000 ] - [ -0.387343882379201, 2.784137644399870, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.364355360000000 ]- # 3 (P) - [ 2.784137640000000, -0.387343880000000, 0.000000000000000 ] - [ 0.387343890000000, 2.784137640000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.364355360000000 ]- # 4 (P) - [ 2.784137635600130, 0.387343887620799, 0.000000000000000 ] - [ -0.387343882379201, 2.784137644399870, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.364355360000000 ]- # 5 (Se) - [ -2.169334120000000, 0.408923830000000, -0.175387370000000 ] - [ 0.383203550000000, -1.500181270000000, 0.161007340000000 ] - [ -0.000150620000000, 0.049237560000000, -0.583798990000000 ]- # 6 (Se) - [ -2.010470699531466, -0.474923389048965, 0.227130131601404 ] - [ -0.500643668057771, -1.659044690468534, 0.071386247689818 ] - [ 0.042716287749765, -0.024488339215751, -0.583798990000000 ]- # 7 (Se) - [ -1.324468265434299, 0.104579979111650, -0.051742761601404 ] - [ 0.078859698050659, -2.345047124565701, -0.232393587689818 ] - [ -0.042565667749765, -0.024749220784249, -0.583798990000000 ]- # 8 (Se) - [ -2.169334120725715, -0.408923830000000, -0.175387370000000 ] - [ -0.383203548812457, -1.500181269274285, -0.161007339688741 ] - [ -0.000150620087382, -0.049237560000000, -0.583798990000000 ]- # 9 (Se) - [ -2.010470698688622, 0.474923389048965, 0.227130131601404 ] - [ 0.500643668681446, -1.659044691311378, -0.071386248092905 ] - [ 0.042716287793225, 0.024488339215751, -0.583798990000000 ]- # 10 (Se) - [ -1.324468265619897, -0.104579979111650, -0.051742761601404 ] - [ -0.078859699861876, -2.345047124380103, 0.232393587781646 ] - [ -0.042565667705843, 0.024749220784249, -0.583798990000000 ]- # 11 (Se) - [ -2.169334120000000, 0.408923830000000, -0.175387370000000 ] - [ 0.383203550000000, -1.500181270000000, 0.161007340000000 ] - [ -0.000150620000000, 0.049237560000000, -0.583798990000000 ]- # 12 (Se) - [ -2.010470699531466, -0.474923389048965, 0.227130131601404 ] - [ -0.500643668057771, -1.659044690468534, 0.071386247689818 ] - [ 0.042716287749765, -0.024488339215751, -0.583798990000000 ]- # 13 (Se) - [ -1.324468265434299, 0.104579979111650, -0.051742761601404 ] - [ 0.078859698050659, -2.345047124565701, -0.232393587689818 ] - [ -0.042565667749765, -0.024749220784249, -0.583798990000000 ]- # 14 (Se) - [ -2.169334120725715, -0.408923830000000, -0.175387370000000 ] - [ -0.383203548812457, -1.500181269274285, -0.161007339688741 ] - [ -0.000150620087382, -0.049237560000000, -0.583798990000000 ]- # 15 (Se) - [ -2.010470698688622, 0.474923389048965, 0.227130131601404 ] - [ 0.500643668681446, -1.659044691311378, -0.071386248092905 ] - [ 0.042716287793225, 0.024488339215751, -0.583798990000000 ]- # 16 (Se) - [ -1.324468265619897, -0.104579979111650, -0.051742761601404 ] - [ -0.078859699861876, -2.345047124380103, 0.232393587781646 ] - [ -0.042565667705843, 0.024749220784249, -0.583798990000000 ]- # 17 (Ag) - [ 1.594342110000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.594342110000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.923072230000000 ]- # 18 (Ag) - [ 1.594342110000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.594342110000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.923072230000000 ]- # 19 (Er) - [ 3.845928780000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.845928780000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.851011000000000 ]- # 20 (Er) - [ 3.845928780000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.845928780000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.851011000000000 ]dielectric_constant: - [ 9.675311790000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 9.675311790000000, 0.000000000000000 ] - 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