# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4cf75caa-0635-4600-9d35-2bac76efe4dd/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 SiCu2S3 / Cc (9) / materials id 15895](https://mdr.nims.go.jp/datasets/0fe5778e-149f-4c50-b24f-160b66513ad3) ## 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: "Cc" number: 9 Hall_symbol: "C -2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.126958650000000, -5.497845385000000, -0.005580790000000 ] # a - [ 3.126958650000000, 5.497845385000000, -0.005580790000000 ] # b - [ -1.976741980000000, 0.000000000000000, 5.932591910000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.890338240000000, 0.061338560000000, 0.979371160000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.061338560000000, 0.890338240000000, 0.479371160000000 ] mass: 28.085500 - symbol: S # 3 coordinates: [ 0.874949600000000, 0.357600620000000, 0.880701680000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.357600620000000, 0.874949600000000, 0.380701680000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.036647210000000, 0.189672490000000, 0.356813560000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.189672490000000, 0.036647210000000, 0.856813560000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.536221300000000, 0.706483520000000, 0.881976020000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.706483520000000, 0.536221300000000, 0.381976020000000 ] mass: 32.065000 - symbol: Cu # 9 coordinates: [ 0.240660060000000, 0.753764380000000, 0.002525890000000 ] mass: 63.546000 - symbol: Cu # 10 coordinates: [ 0.753764380000000, 0.240660060000000, 0.502525890000000 ] mass: 63.546000 - symbol: Cu # 11 coordinates: [ 0.411784860000000, 0.584739240000000, 0.501311660000000 ] mass: 63.546000 - symbol: Cu # 12 coordinates: [ 0.584739240000000, 0.411784860000000, 0.001311660000000 ] mass: 63.546000 reciprocal_lattice: # without 2pi - [ 0.159994924778920, -0.090944718337145, 0.053310372463734 ] # a* - [ 0.159994924778920, 0.090944718337145, 0.053310372463734 ] # b* - [ 0.000301014494104, 0.000000000000000, 0.168660687127405 ] # c*unit_cell: lattice: - [ 6.253917300000000, 0.000000000000000, -0.011161580000000 ] # a - [ 0.000000000000000, 10.995690770000000, 0.000000000000000 ] # b - [ -1.976741980000000, 0.000000000000000, 5.932591910000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.475838400000000, 0.585500160000000, 0.979371160000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.975838400000000, 0.914499840000000, 0.479371160000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.975838400000000, 0.085500160000000, 0.979371160000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.475838400000000, 0.414499840000000, 0.479371160000000 ] mass: 28.085500 reduced_to: 2 - symbol: S # 5 coordinates: [ 0.616275110000000, 0.741325510000000, 0.880701680000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.116275110000000, 0.758674490000000, 0.380701680000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.613159850000000, 0.576512640000000, 0.356813560000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.113159850000000, 0.923487360000000, 0.856813560000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.121352410000000, 0.585131110000000, 0.881976020000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.621352410000000, 0.914868890000000, 0.381976020000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.116275110000000, 0.241325510000000, 0.880701680000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 12 coordinates: [ 0.616275110000000, 0.258674490000000, 0.380701680000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 13 coordinates: [ 0.113159850000000, 0.076512640000000, 0.356813560000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 14 coordinates: [ 0.613159850000000, 0.423487360000000, 0.856813560000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 15 coordinates: [ 0.621352410000000, 0.085131110000000, 0.881976020000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 16 coordinates: [ 0.121352410000000, 0.414868890000000, 0.381976020000000 ] mass: 32.065000 reduced_to: 10 - symbol: Cu # 17 coordinates: [ 0.997212220000000, 0.756552160000000, 0.002525890000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.497212220000000, 0.743447840000000, 0.502525890000000 ] mass: 63.546000 reduced_to: 18 - symbol: Cu # 19 coordinates: [ 0.998262050000000, 0.586477190000000, 0.501311660000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 20 coordinates: [ 0.498262050000000, 0.913522810000000, 0.001311660000000 ] mass: 63.546000 reduced_to: 20 - symbol: Cu # 21 coordinates: [ 0.497212220000000, 0.256552160000000, 0.002525890000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 22 coordinates: [ 0.997212220000000, 0.243447840000000, 0.502525890000000 ] mass: 63.546000 reduced_to: 18 - symbol: Cu # 23 coordinates: [ 0.498262050000000, 0.086477190000000, 0.501311660000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 24 coordinates: [ 0.998262050000000, 0.413522810000000, 0.001311660000000 ] mass: 63.546000 reduced_to: 20supercell: lattice: - [ 12.507834600000001, 0.000000000000000, -0.022323160000000 ] # a - [ 0.000000000000000, 10.995690770000000, 0.000000000000000 ] # b - [ -3.953483960000000, 0.000000000000000, 11.865183820000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.237919200000000, 0.585500160000000, 0.489685580000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.737919200000000, 0.585500160000000, 0.489685580000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.237919200000000, 0.585500160000000, 0.989685580000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.737919200000000, 0.585500160000000, 0.989685580000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.487919200000000, 0.914499840000000, 0.239685580000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.987919200000000, 0.914499840000000, 0.239685580000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 7 coordinates: [ 0.487919200000000, 0.914499840000000, 0.739685580000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 8 coordinates: [ 0.987919200000000, 0.914499840000000, 0.739685580000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 9 coordinates: [ 0.487919200000000, 0.085500160000000, 0.489685580000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 10 coordinates: [ 0.987919200000000, 0.085500160000000, 0.489685580000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 11 coordinates: [ 0.487919200000000, 0.085500160000000, 0.989685580000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 12 coordinates: [ 0.987919200000000, 0.085500160000000, 0.989685580000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 13 coordinates: [ 0.237919200000000, 0.414499840000000, 0.239685580000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 14 coordinates: [ 0.737919200000000, 0.414499840000000, 0.239685580000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 15 coordinates: [ 0.237919200000000, 0.414499840000000, 0.739685580000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 16 coordinates: [ 0.737919200000000, 0.414499840000000, 0.739685580000000 ] mass: 28.085500 reduced_to: 5 - symbol: S # 17 coordinates: [ 0.308137555000000, 0.741325510000000, 0.440350840000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.808137555000000, 0.741325510000000, 0.440350840000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 19 coordinates: [ 0.308137555000000, 0.741325510000000, 0.940350840000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 20 coordinates: [ 0.808137555000000, 0.741325510000000, 0.940350840000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 21 coordinates: [ 0.058137555000000, 0.758674490000000, 0.190350840000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.558137555000000, 0.758674490000000, 0.190350840000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.058137555000000, 0.758674490000000, 0.690350840000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 24 coordinates: [ 0.558137555000000, 0.758674490000000, 0.690350840000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 25 coordinates: [ 0.306579925000000, 0.576512640000000, 0.178406780000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.806579925000000, 0.576512640000000, 0.178406780000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.306579925000000, 0.576512640000000, 0.678406780000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 28 coordinates: [ 0.806579925000000, 0.576512640000000, 0.678406780000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 29 coordinates: [ 0.056579925000000, 0.923487360000000, 0.428406780000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.556579925000000, 0.923487360000000, 0.428406780000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.056579925000000, 0.923487360000000, 0.928406780000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 32 coordinates: [ 0.556579925000000, 0.923487360000000, 0.928406780000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 33 coordinates: [ 0.060676205000000, 0.585131110000000, 0.440988010000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.560676205000000, 0.585131110000000, 0.440988010000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.060676205000000, 0.585131110000000, 0.940988010000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 36 coordinates: [ 0.560676205000000, 0.585131110000000, 0.940988010000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 37 coordinates: [ 0.310676205000000, 0.914868890000000, 0.190988010000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.810676205000000, 0.914868890000000, 0.190988010000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.310676205000000, 0.914868890000000, 0.690988010000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 40 coordinates: [ 0.810676205000000, 0.914868890000000, 0.690988010000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 41 coordinates: [ 0.058137555000000, 0.241325510000000, 0.440350840000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 42 coordinates: [ 0.558137555000000, 0.241325510000000, 0.440350840000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 43 coordinates: [ 0.058137555000000, 0.241325510000000, 0.940350840000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 44 coordinates: [ 0.558137555000000, 0.241325510000000, 0.940350840000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 45 coordinates: [ 0.308137555000000, 0.258674490000000, 0.190350840000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 46 coordinates: [ 0.808137555000000, 0.258674490000000, 0.190350840000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 47 coordinates: [ 0.308137555000000, 0.258674490000000, 0.690350840000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 48 coordinates: [ 0.808137555000000, 0.258674490000000, 0.690350840000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 49 coordinates: [ 0.056579925000000, 0.076512640000000, 0.178406780000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 50 coordinates: [ 0.556579925000000, 0.076512640000000, 0.178406780000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 51 coordinates: [ 0.056579925000000, 0.076512640000000, 0.678406780000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 52 coordinates: [ 0.556579925000000, 0.076512640000000, 0.678406780000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 53 coordinates: [ 0.306579925000000, 0.423487360000000, 0.428406780000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 54 coordinates: [ 0.806579925000000, 0.423487360000000, 0.428406780000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 55 coordinates: [ 0.306579925000000, 0.423487360000000, 0.928406780000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 56 coordinates: [ 0.806579925000000, 0.423487360000000, 0.928406780000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 57 coordinates: [ 0.310676205000000, 0.085131110000000, 0.440988010000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 58 coordinates: [ 0.810676205000000, 0.085131110000000, 0.440988010000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 59 coordinates: [ 0.310676205000000, 0.085131110000000, 0.940988010000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 60 coordinates: [ 0.810676205000000, 0.085131110000000, 0.940988010000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 61 coordinates: [ 0.060676205000000, 0.414868890000000, 0.190988010000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 62 coordinates: [ 0.560676205000000, 0.414868890000000, 0.190988010000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 63 coordinates: [ 0.060676205000000, 0.414868890000000, 0.690988010000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 64 coordinates: [ 0.560676205000000, 0.414868890000000, 0.690988010000000 ] mass: 32.065000 reduced_to: 37 - symbol: Cu # 65 coordinates: [ 0.498606110000000, 0.756552160000000, 0.001262945000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 66 coordinates: [ 0.998606110000000, 0.756552160000000, 0.001262945000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 67 coordinates: [ 0.498606110000000, 0.756552160000000, 0.501262945000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 68 coordinates: [ 0.998606110000000, 0.756552160000000, 0.501262945000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 69 coordinates: [ 0.248606110000000, 0.743447840000000, 0.251262945000000 ] mass: 63.546000 reduced_to: 69 - symbol: Cu # 70 coordinates: [ 0.748606110000000, 0.743447840000000, 0.251262945000000 ] mass: 63.546000 reduced_to: 69 - symbol: Cu # 71 coordinates: [ 0.248606110000000, 0.743447840000000, 0.751262945000000 ] mass: 63.546000 reduced_to: 69 - symbol: Cu # 72 coordinates: [ 0.748606110000000, 0.743447840000000, 0.751262945000000 ] mass: 63.546000 reduced_to: 69 - symbol: Cu # 73 coordinates: [ 0.499131025000000, 0.586477190000000, 0.250655830000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 74 coordinates: [ 0.999131025000000, 0.586477190000000, 0.250655830000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 75 coordinates: [ 0.499131025000000, 0.586477190000000, 0.750655830000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 76 coordinates: [ 0.999131025000000, 0.586477190000000, 0.750655830000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 77 coordinates: [ 0.249131025000000, 0.913522810000000, 0.000655830000000 ] mass: 63.546000 reduced_to: 77 - symbol: Cu # 78 coordinates: [ 0.749131025000000, 0.913522810000000, 0.000655830000000 ] mass: 63.546000 reduced_to: 77 - symbol: Cu # 79 coordinates: [ 0.249131025000000, 0.913522810000000, 0.500655830000000 ] mass: 63.546000 reduced_to: 77 - symbol: Cu # 80 coordinates: [ 0.749131025000000, 0.913522810000000, 0.500655830000000 ] mass: 63.546000 reduced_to: 77 - symbol: Cu # 81 coordinates: [ 0.248606110000000, 0.256552160000000, 0.001262945000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 82 coordinates: [ 0.748606110000000, 0.256552160000000, 0.001262945000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 83 coordinates: [ 0.248606110000000, 0.256552160000000, 0.501262945000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 84 coordinates: [ 0.748606110000000, 0.256552160000000, 0.501262945000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 85 coordinates: [ 0.498606110000000, 0.243447840000000, 0.251262945000000 ] mass: 63.546000 reduced_to: 69 - symbol: Cu # 86 coordinates: [ 0.998606110000000, 0.243447840000000, 0.251262945000000 ] mass: 63.546000 reduced_to: 69 - symbol: Cu # 87 coordinates: [ 0.498606110000000, 0.243447840000000, 0.751262945000000 ] mass: 63.546000 reduced_to: 69 - symbol: Cu # 88 coordinates: [ 0.998606110000000, 0.243447840000000, 0.751262945000000 ] mass: 63.546000 reduced_to: 69 - symbol: Cu # 89 coordinates: [ 0.249131025000000, 0.086477190000000, 0.250655830000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 90 coordinates: [ 0.749131025000000, 0.086477190000000, 0.250655830000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 91 coordinates: [ 0.249131025000000, 0.086477190000000, 0.750655830000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 92 coordinates: [ 0.749131025000000, 0.086477190000000, 0.750655830000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 93 coordinates: [ 0.499131025000000, 0.413522810000000, 0.000655830000000 ] mass: 63.546000 reduced_to: 77 - symbol: Cu # 94 coordinates: [ 0.999131025000000, 0.413522810000000, 0.000655830000000 ] mass: 63.546000 reduced_to: 77 - symbol: Cu # 95 coordinates: [ 0.499131025000000, 0.413522810000000, 0.500655830000000 ] mass: 63.546000 reduced_to: 77 - symbol: Cu # 96 coordinates: [ 0.999131025000000, 0.413522810000000, 0.500655830000000 ] mass: 63.546000 reduced_to: 77born_effective_charge:- # 1 (Si) - [ 3.117706970000000, 0.107112720000000, -0.182363720000000 ] - [ -0.009503000000000, 2.999636520000000, -0.359037610000000 ] - [ -0.240853440000000, 0.034115080000000, 3.123238420000000 ]- # 2 (Si) - [ 3.117706970000001, -0.107112720000000, -0.182363720000000 ] - [ 0.009503000000000, 2.999636520000000, 0.359037610000000 ] - [ -0.240853440000000, -0.034115080000000, 3.123238420000000 ]- # 3 (S) - [ -1.328879580000000, -0.498090830000000, 0.227295150000000 ] - [ -0.461686380000000, -1.783774490000000, 0.410875840000000 ] - [ 0.255030120000000, 0.210434910000000, -0.996169750000000 ]- # 4 (S) - [ -1.328879580000000, 0.498090830000000, 0.227295150000000 ] - [ 0.461686380000000, -1.783774490000000, -0.410875840000000 ] - [ 0.255030120000000, -0.210434910000000, -0.996169750000000 ]- # 5 (S) - [ -0.904538610000000, -0.609897150000000, 0.298582940000000 ] - [ -0.525682590000000, -1.570945760000000, 0.817380270000000 ] - [ 0.413048520000000, 0.878261420000000, -2.559583540000000 ]- # 6 (S) - [ -0.904538610000000, 0.609897150000000, 0.298582940000000 ] - [ 0.525682590000000, -1.570945760000000, -0.817380270000000 ] - [ 0.413048520000000, -0.878261420000000, -2.559583540000000 ]- # 7 (S) - [ -2.157241510000000, 0.009324760000000, -0.417243990000000 ] - [ 0.042936110000000, -0.992247390000000, 0.009221740000000 ] - [ -0.423342360000000, -0.027401010000000, -1.114372230000000 ]- # 8 (S) - [ -2.157241510000000, -0.009324760000000, -0.417243990000000 ] - [ -0.042936110000000, -0.992247390000000, -0.009221740000000 ] - [ -0.423342360000000, 0.027401010000000, -1.114372230000000 ]- # 9 (Cu) - [ 0.774884000000000, 0.086922820000000, 0.044117050000000 ] - [ -0.170718020000000, 0.573098230000000, -0.081772880000000 ] - [ 0.060487920000000, 0.284662820000000, 0.802530220000000 ]- # 10 (Cu) - [ 0.774884000000000, -0.086922820000000, 0.044117050000000 ] - [ 0.170718020000000, 0.573098230000000, 0.081772880000000 ] - [ 0.060487920000000, -0.284662820000000, 0.802530220000000 ]- # 11 (Cu) - [ 0.498068730000000, 0.143964030000000, 0.029612560000000 ] - [ -0.171773860000000, 0.774232900000000, -0.009053030000000 ] - [ -0.064370760000000, 0.041464590000000, 0.744356890000000 ]- # 12 (Cu) - [ 0.498068730000000, -0.143964030000000, 0.029612560000000 ] - [ 0.171773860000000, 0.774232900000000, 0.009053030000000 ] - [ -0.064370760000000, -0.041464590000000, 0.744356890000000 ]dielectric_constant: - [ 9.524746329999999, 0.000000000000000, -0.150765230000000 ] - [ 0.000000000000000, 9.756121250000000, 0.000000000000000 ] - 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