# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/96af062b-0480-4790-9636-1274b680e77c/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 / Cmc2_1 (36) / materials id 9248](https://mdr.nims.go.jp/datasets/98f0bb2d-0eef-430d-b68a-94ad12593359) ## 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: "Cmc2_1" number: 36 Hall_symbol: "C 2c -2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.406642505000000, -3.143659100000000, 0.000000000000000 ] # a - [ 5.406642505000000, 3.143659100000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.000134970000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.670251530000000, 0.329748470000000, 0.989846520000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.329748470000000, 0.670251530000000, 0.489846520000000 ] mass: 28.085500 - symbol: S # 3 coordinates: [ 0.010708780000000, 0.661870700000000, 0.393134720000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.989291220000000, 0.338129300000000, 0.893134720000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.341978330000000, 0.658021670000000, 0.863403120000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.658021670000000, 0.341978330000000, 0.363403120000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.338129300000000, 0.989291220000000, 0.393134720000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.661870700000000, 0.010708780000000, 0.893134720000000 ] mass: 32.065000 - symbol: Cu # 9 coordinates: [ 0.003740380000000, 0.674184080000000, 0.019740450000000 ] mass: 63.546000 - symbol: Cu # 10 coordinates: [ 0.996259620000000, 0.325815920000000, 0.519740450000000 ] mass: 63.546000 - symbol: Cu # 11 coordinates: [ 0.674184080000000, 0.003740380000000, 0.519740450000000 ] mass: 63.546000 - symbol: Cu # 12 coordinates: [ 0.325815920000000, 0.996259620000000, 0.019740450000000 ] mass: 63.546000 reciprocal_lattice: # without 2pi - [ 0.092478834977087, -0.159050324508787, 0.000000000000000 ] # a* - [ 0.092478834977087, 0.159050324508787, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.166662917584336 ] # c*unit_cell: lattice: - [ 10.813285010000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.287318200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.000134970000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.500000000000000, 0.829748470000000, 0.989846520000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.500000000000000, 0.170251530000000, 0.489846520000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.000000000000000, 0.329748470000000, 0.989846520000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.000000000000000, 0.670251530000000, 0.489846520000000 ] mass: 28.085500 reduced_to: 2 - symbol: S # 5 coordinates: [ 0.336289740000000, 0.325580960000000, 0.393134720000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.663710260000000, 0.674419040000000, 0.893134720000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.500000000000000, 0.158021670000000, 0.863403120000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.500000000000000, 0.841978330000000, 0.363403120000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.663710260000000, 0.325580960000000, 0.393134720000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.336289740000000, 0.674419040000000, 0.893134720000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.836289740000000, 0.825580960000000, 0.393134720000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 12 coordinates: [ 0.163710260000000, 0.174419040000000, 0.893134720000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 13 coordinates: [ 0.000000000000000, 0.658021670000000, 0.863403120000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 14 coordinates: [ 0.000000000000000, 0.341978330000000, 0.363403120000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 15 coordinates: [ 0.163710260000000, 0.825580960000000, 0.393134720000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 16 coordinates: [ 0.836289740000000, 0.174419040000000, 0.893134720000000 ] mass: 32.065000 reduced_to: 10 - symbol: Cu # 17 coordinates: [ 0.338962230000000, 0.335221850000000, 0.019740450000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.661037770000000, 0.664778150000000, 0.519740450000000 ] mass: 63.546000 reduced_to: 18 - symbol: Cu # 19 coordinates: [ 0.338962230000000, 0.664778150000000, 0.519740450000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 20 coordinates: [ 0.661037770000000, 0.335221850000000, 0.019740450000000 ] mass: 63.546000 reduced_to: 20 - symbol: Cu # 21 coordinates: [ 0.838962230000000, 0.835221850000000, 0.019740450000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 22 coordinates: [ 0.161037770000000, 0.164778150000000, 0.519740450000000 ] mass: 63.546000 reduced_to: 18 - symbol: Cu # 23 coordinates: [ 0.838962230000000, 0.164778150000000, 0.519740450000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 24 coordinates: [ 0.161037770000000, 0.835221850000000, 0.019740450000000 ] mass: 63.546000 reduced_to: 20supercell: lattice: - [ 10.813285010000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.574636399999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.000269940000001 ] # c points: - symbol: Si # 1 coordinates: [ 0.500000000000000, 0.414874235000000, 0.494923260000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.500000000000000, 0.914874235000000, 0.494923260000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.500000000000000, 0.414874235000000, 0.994923260000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.500000000000000, 0.914874235000000, 0.994923260000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.500000000000000, 0.085125765000000, 0.244923260000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.500000000000000, 0.585125765000000, 0.244923260000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 7 coordinates: [ 0.500000000000000, 0.085125765000000, 0.744923260000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 8 coordinates: [ 0.500000000000000, 0.585125765000000, 0.744923260000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 9 coordinates: [ 0.000000000000000, 0.164874235000000, 0.494923260000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 10 coordinates: [ 0.000000000000000, 0.664874235000000, 0.494923260000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 11 coordinates: [ 0.000000000000000, 0.164874235000000, 0.994923260000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 12 coordinates: [ 0.000000000000000, 0.664874235000000, 0.994923260000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 13 coordinates: [ 0.000000000000000, 0.335125765000000, 0.244923260000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 14 coordinates: [ 0.000000000000000, 0.835125765000000, 0.244923260000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 15 coordinates: [ 0.000000000000000, 0.335125765000000, 0.744923260000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 16 coordinates: [ 0.000000000000000, 0.835125765000000, 0.744923260000000 ] mass: 28.085500 reduced_to: 5 - symbol: S # 17 coordinates: [ 0.336289740000000, 0.162790480000000, 0.196567360000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.336289740000000, 0.662790480000000, 0.196567360000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 19 coordinates: [ 0.336289740000000, 0.162790480000000, 0.696567360000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 20 coordinates: [ 0.336289740000000, 0.662790480000000, 0.696567360000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 21 coordinates: [ 0.663710260000000, 0.337209520000000, 0.446567360000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.663710260000000, 0.837209520000000, 0.446567360000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.663710260000000, 0.337209520000000, 0.946567360000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 24 coordinates: [ 0.663710260000000, 0.837209520000000, 0.946567360000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 25 coordinates: [ 0.500000000000000, 0.079010835000000, 0.431701560000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.500000000000000, 0.579010835000000, 0.431701560000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.500000000000000, 0.079010835000000, 0.931701560000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 28 coordinates: [ 0.500000000000000, 0.579010835000000, 0.931701560000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 29 coordinates: [ 0.500000000000000, 0.420989165000000, 0.181701560000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.500000000000000, 0.920989165000000, 0.181701560000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.500000000000000, 0.420989165000000, 0.681701560000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 32 coordinates: [ 0.500000000000000, 0.920989165000000, 0.681701560000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 33 coordinates: [ 0.663710260000000, 0.162790480000000, 0.196567360000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.663710260000000, 0.662790480000000, 0.196567360000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.663710260000000, 0.162790480000000, 0.696567360000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 36 coordinates: [ 0.663710260000000, 0.662790480000000, 0.696567360000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 37 coordinates: [ 0.336289740000000, 0.337209520000000, 0.446567360000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.336289740000000, 0.837209520000000, 0.446567360000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.336289740000000, 0.337209520000000, 0.946567360000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 40 coordinates: [ 0.336289740000000, 0.837209520000000, 0.946567360000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 41 coordinates: [ 0.836289740000000, 0.412790480000000, 0.196567360000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 42 coordinates: [ 0.836289740000000, 0.912790480000000, 0.196567360000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 43 coordinates: [ 0.836289740000000, 0.412790480000000, 0.696567360000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 44 coordinates: [ 0.836289740000000, 0.912790480000000, 0.696567360000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 45 coordinates: [ 0.163710260000000, 0.087209520000000, 0.446567360000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 46 coordinates: [ 0.163710260000000, 0.587209520000000, 0.446567360000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 47 coordinates: [ 0.163710260000000, 0.087209520000000, 0.946567360000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 48 coordinates: [ 0.163710260000000, 0.587209520000000, 0.946567360000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 49 coordinates: [ 0.000000000000000, 0.329010835000000, 0.431701560000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 50 coordinates: [ 0.000000000000000, 0.829010835000000, 0.431701560000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 51 coordinates: [ 0.000000000000000, 0.329010835000000, 0.931701560000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 52 coordinates: [ 0.000000000000000, 0.829010835000000, 0.931701560000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 53 coordinates: [ 0.000000000000000, 0.170989165000000, 0.181701560000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 54 coordinates: [ 0.000000000000000, 0.670989165000000, 0.181701560000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 55 coordinates: [ 0.000000000000000, 0.170989165000000, 0.681701560000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 56 coordinates: [ 0.000000000000000, 0.670989165000000, 0.681701560000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 57 coordinates: [ 0.163710260000000, 0.412790480000000, 0.196567360000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 58 coordinates: [ 0.163710260000000, 0.912790480000000, 0.196567360000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 59 coordinates: [ 0.163710260000000, 0.412790480000000, 0.696567360000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 60 coordinates: [ 0.163710260000000, 0.912790480000000, 0.696567360000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 61 coordinates: [ 0.836289740000000, 0.087209520000000, 0.446567360000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 62 coordinates: [ 0.836289740000000, 0.587209520000000, 0.446567360000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 63 coordinates: [ 0.836289740000000, 0.087209520000000, 0.946567360000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 64 coordinates: [ 0.836289740000000, 0.587209520000000, 0.946567360000000 ] mass: 32.065000 reduced_to: 37 - symbol: Cu # 65 coordinates: [ 0.338962230000000, 0.167610925000000, 0.009870225000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 66 coordinates: [ 0.338962230000000, 0.667610925000000, 0.009870225000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 67 coordinates: [ 0.338962230000000, 0.167610925000000, 0.509870225000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 68 coordinates: [ 0.338962230000000, 0.667610925000000, 0.509870225000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 69 coordinates: [ 0.661037770000000, 0.332389075000000, 0.259870225000000 ] mass: 63.546000 reduced_to: 69 - symbol: Cu # 70 coordinates: [ 0.661037770000000, 0.832389075000000, 0.259870225000000 ] mass: 63.546000 reduced_to: 69 - symbol: Cu # 71 coordinates: [ 0.661037770000000, 0.332389075000000, 0.759870225000000 ] mass: 63.546000 reduced_to: 69 - symbol: Cu # 72 coordinates: [ 0.661037770000000, 0.832389075000000, 0.759870225000000 ] mass: 63.546000 reduced_to: 69 - symbol: Cu # 73 coordinates: [ 0.338962230000000, 0.332389075000000, 0.259870225000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 74 coordinates: [ 0.338962230000000, 0.832389075000000, 0.259870225000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 75 coordinates: [ 0.338962230000000, 0.332389075000000, 0.759870225000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 76 coordinates: [ 0.338962230000000, 0.832389075000000, 0.759870225000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 77 coordinates: [ 0.661037770000000, 0.167610925000000, 0.009870225000000 ] mass: 63.546000 reduced_to: 77 - symbol: Cu # 78 coordinates: [ 0.661037770000000, 0.667610925000000, 0.009870225000000 ] mass: 63.546000 reduced_to: 77 - symbol: Cu # 79 coordinates: [ 0.661037770000000, 0.167610925000000, 0.509870225000000 ] mass: 63.546000 reduced_to: 77 - symbol: Cu # 80 coordinates: [ 0.661037770000000, 0.667610925000000, 0.509870225000000 ] mass: 63.546000 reduced_to: 77 - symbol: Cu # 81 coordinates: [ 0.838962230000000, 0.417610925000000, 0.009870225000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 82 coordinates: [ 0.838962230000000, 0.917610925000000, 0.009870225000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 83 coordinates: [ 0.838962230000000, 0.417610925000000, 0.509870225000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 84 coordinates: [ 0.838962230000000, 0.917610925000000, 0.509870225000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 85 coordinates: [ 0.161037770000000, 0.082389075000000, 0.259870225000000 ] mass: 63.546000 reduced_to: 69 - symbol: Cu # 86 coordinates: [ 0.161037770000000, 0.582389075000000, 0.259870225000000 ] mass: 63.546000 reduced_to: 69 - symbol: Cu # 87 coordinates: [ 0.161037770000000, 0.082389075000000, 0.759870225000000 ] mass: 63.546000 reduced_to: 69 - symbol: Cu # 88 coordinates: [ 0.161037770000000, 0.582389075000000, 0.759870225000000 ] mass: 63.546000 reduced_to: 69 - symbol: Cu # 89 coordinates: [ 0.838962230000000, 0.082389075000000, 0.259870225000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 90 coordinates: [ 0.838962230000000, 0.582389075000000, 0.259870225000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 91 coordinates: [ 0.838962230000000, 0.082389075000000, 0.759870225000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 92 coordinates: [ 0.838962230000000, 0.582389075000000, 0.759870225000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 93 coordinates: [ 0.161037770000000, 0.417610925000000, 0.009870225000000 ] mass: 63.546000 reduced_to: 77 - symbol: Cu # 94 coordinates: [ 0.161037770000000, 0.917610925000000, 0.009870225000000 ] mass: 63.546000 reduced_to: 77 - symbol: Cu # 95 coordinates: [ 0.161037770000000, 0.417610925000000, 0.509870225000000 ] mass: 63.546000 reduced_to: 77 - symbol: Cu # 96 coordinates: [ 0.161037770000000, 0.917610925000000, 0.509870225000000 ] mass: 63.546000 reduced_to: 77born_effective_charge:- # 1 (Si) - [ 3.177687210000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.927228550000000, 0.303843300000000 ] - [ -0.000000000000000, -0.076027040000000, 3.177211930000000 ]- # 2 (Si) - [ 3.177687210000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.927228550000000, -0.303843300000000 ] - [ 0.000000000000000, 0.076027040000000, 3.177211930000000 ]- # 3 (S) - [ -1.859491280000000, 0.504582140000000, -0.363440650000000 ] - [ 0.504644050000000, -1.128995050000000, 0.205655430000000 ] - [ -0.276561370000000, 0.118854380000000, -1.084108760000000 ]- # 4 (S) - [ -1.859491280000000, 0.504582140000000, 0.363440650000000 ] - [ 0.504644050000000, -1.128995050000001, -0.205655430000000 ] - [ 0.276561370000000, -0.118854380000000, -1.084108760000000 ]- # 5 (S) - [ -0.660397590000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.774582940000000, 1.067077970000000 ] - [ 0.000000000000000, 1.109693510000000, -2.407652800000000 ]- # 6 (S) - [ -0.660397590000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.774582940000000, -1.067077969999999 ] - [ -0.000000000000000, -1.109693510000000, -2.407652800000000 ]- # 7 (S) - [ -1.859491280000000, -0.504582140000000, 0.363440650000000 ] - [ -0.504644050000000, -1.128995050000001, 0.205655430000000 ] - [ 0.276561370000000, 0.118854380000000, -1.084108760000000 ]- # 8 (S) - [ -1.859491280000000, -0.504582140000000, -0.363440650000000 ] - [ -0.504644050000000, -1.128995050000001, -0.205655430000000 ] - [ -0.276561370000000, -0.118854380000000, -1.084108760000000 ]- # 9 (Cu) - [ 0.600846470000000, 0.024402500000000, -0.006346220000000 ] - [ 0.260754200000000, 0.552672250000000, 0.023063840000000 ] - [ 0.222406250000000, -0.137907050000000, 0.699329190000000 ]- # 10 (Cu) - [ 0.600846470000000, 0.024402500000000, 0.006346220000000 ] - [ 0.260754200000000, 0.552672250000000, -0.023063840000000 ] - [ -0.222406250000000, 0.137907050000000, 0.699329190000000 ]- # 11 (Cu) - [ 0.600846470000000, -0.024402500000000, -0.006346220000000 ] - [ -0.260754200000000, 0.552672250000000, -0.023063840000000 ] - [ 0.222406250000000, 0.137907050000000, 0.699329190000000 ]- # 12 (Cu) - [ 0.600846470000000, -0.024402500000000, 0.006346220000000 ] - [ -0.260754200000000, 0.552672250000000, 0.023063840000000 ] - [ -0.222406250000000, -0.137907050000000, 0.699329190000000 ]dielectric_constant: - [ 9.540222740000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 8.813896030000000, 0.000000000000000 ] - 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