# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/807fa69f-a954-45d4-9534-fc5d32471e39/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 LiCuS / Cc (9) / materials id 774736](https://mdr.nims.go.jp/datasets/94245cdb-a789-421a-8c35-aa1c1a1646a2) ## 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: - [ 4.217297395000000, -4.170647400000000, -0.000871670000000 ] # a - [ 4.217297395000000, 4.170647400000000, -0.000871670000000 ] # b - [ -4.202587350000000, 0.000000000000000, 5.471950000000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.029886820000000, 0.264408120000000, 0.029877930000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.264408120000000, 0.029886820000000, 0.529877930000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.737235990000000, 0.995082270000000, 0.468389310000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.995082270000000, 0.737235990000000, 0.968389310000000 ] mass: 6.941000 - symbol: Cu # 5 coordinates: [ 0.495117970000000, 0.544526330000000, 0.540712210000000 ] mass: 63.546000 - symbol: Cu # 6 coordinates: [ 0.502030780000000, 0.914112620000000, 0.950450750000000 ] mass: 63.546000 - symbol: Cu # 7 coordinates: [ 0.914112620000000, 0.502030780000000, 0.450450750000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.544526330000000, 0.495117970000000, 0.040712210000000 ] mass: 63.546000 - symbol: S # 9 coordinates: [ 0.889697050000000, 0.101794730000000, 0.237474880000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.358572660000000, 0.655066160000000, 0.259136420000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.101794730000000, 0.889697050000000, 0.737474880000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.655066160000000, 0.358572660000000, 0.759136420000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.118578164374580, -0.119885464304654, 0.091070841946076 ] # a* - [ 0.118578164374580, 0.119885464304654, 0.091070841946076 ] # b* - [ 0.000037778498905, 0.000000000000000, 0.182779222661318 ] # c*unit_cell: lattice: - [ 8.434594790000000, 0.000000000000000, -0.001743340000000 ] # a - [ 0.000000000000000, 8.341294800000000, 0.000000000000000 ] # b - [ -4.202587350000000, 0.000000000000000, 5.471950000000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.647147470000000, 0.617260650000000, 0.029877930000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.647147470000000, 0.382739350000000, 0.529877930000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.866159130000000, 0.128923140000000, 0.468389310000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.866159130000000, 0.871076860000000, 0.968389310000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.147147470000000, 0.117260650000000, 0.029877930000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.147147470000000, 0.882739350000000, 0.529877930000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 7 coordinates: [ 0.366159130000000, 0.628923140000000, 0.468389310000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 8 coordinates: [ 0.366159130000000, 0.371076860000000, 0.968389310000000 ] mass: 6.941000 reduced_to: 4 - symbol: Cu # 9 coordinates: [ 0.519822150000000, 0.024704180000000, 0.540712210000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.208071700000000, 0.706040920000000, 0.950450750000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 11 coordinates: [ 0.708071700000000, 0.793959080000000, 0.450450750000000 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 12 coordinates: [ 0.519822150000000, 0.975295820000000, 0.040712210000000 ] mass: 63.546000 reduced_to: 12 - symbol: Cu # 13 coordinates: [ 0.019822150000000, 0.524704180000000, 0.540712210000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 14 coordinates: [ 0.708071700000000, 0.206040920000000, 0.950450750000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 15 coordinates: [ 0.208071700000000, 0.293959080000000, 0.450450750000000 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 16 coordinates: [ 0.019822150000000, 0.475295820000000, 0.040712210000000 ] mass: 63.546000 reduced_to: 12 - symbol: S # 17 coordinates: [ 0.495745890000000, 0.606048840000000, 0.237474880000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.006819410000000, 0.648246750000000, 0.259136420000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.995745890000000, 0.893951160000000, 0.737474880000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.506819410000000, 0.851753250000000, 0.759136420000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.995745890000000, 0.106048840000000, 0.237474880000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 22 coordinates: [ 0.506819410000000, 0.148246750000000, 0.259136420000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 23 coordinates: [ 0.495745890000000, 0.393951160000000, 0.737474880000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 24 coordinates: [ 0.006819410000000, 0.351753250000000, 0.759136420000000 ] mass: 32.065000 reduced_to: 20supercell: lattice: - [ 16.869189580000000, 0.000000000000000, -0.003486680000000 ] # a - [ 0.000000000000000, 8.341294800000000, 0.000000000000000 ] # b - [ -8.405174700000000, 0.000000000000000, 10.943899999999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.323573735000000, 0.617260650000000, 0.014938965000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.823573735000000, 0.617260650000000, 0.014938965000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.323573735000000, 0.617260650000000, 0.514938965000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.823573735000000, 0.617260650000000, 0.514938965000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.323573735000000, 0.382739350000000, 0.264938965000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.823573735000000, 0.382739350000000, 0.264938965000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.323573735000000, 0.382739350000000, 0.764938965000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.823573735000000, 0.382739350000000, 0.764938965000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.433079565000000, 0.128923140000000, 0.234194655000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.933079565000000, 0.128923140000000, 0.234194655000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.433079565000000, 0.128923140000000, 0.734194655000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.933079565000000, 0.128923140000000, 0.734194655000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.433079565000000, 0.871076860000000, 0.484194655000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.933079565000000, 0.871076860000000, 0.484194655000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.433079565000000, 0.871076860000000, 0.984194655000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.933079565000000, 0.871076860000000, 0.984194655000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.073573735000000, 0.117260650000000, 0.014938965000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.573573735000000, 0.117260650000000, 0.014938965000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.073573735000000, 0.117260650000000, 0.514938965000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 20 coordinates: [ 0.573573735000000, 0.117260650000000, 0.514938965000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 21 coordinates: [ 0.073573735000000, 0.882739350000000, 0.264938965000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 22 coordinates: [ 0.573573735000000, 0.882739350000000, 0.264938965000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 23 coordinates: [ 0.073573735000000, 0.882739350000000, 0.764938965000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 24 coordinates: [ 0.573573735000000, 0.882739350000000, 0.764938965000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 25 coordinates: [ 0.183079565000000, 0.628923140000000, 0.234194655000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 26 coordinates: [ 0.683079565000000, 0.628923140000000, 0.234194655000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 27 coordinates: [ 0.183079565000000, 0.628923140000000, 0.734194655000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 28 coordinates: [ 0.683079565000000, 0.628923140000000, 0.734194655000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 29 coordinates: [ 0.183079565000000, 0.371076860000000, 0.484194655000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 30 coordinates: [ 0.683079565000000, 0.371076860000000, 0.484194655000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 31 coordinates: [ 0.183079565000000, 0.371076860000000, 0.984194655000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 32 coordinates: [ 0.683079565000000, 0.371076860000000, 0.984194655000000 ] mass: 6.941000 reduced_to: 13 - symbol: Cu # 33 coordinates: [ 0.259911075000000, 0.024704180000000, 0.270356105000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 34 coordinates: [ 0.759911075000000, 0.024704180000000, 0.270356105000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 35 coordinates: [ 0.259911075000000, 0.024704180000000, 0.770356105000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 36 coordinates: [ 0.759911075000000, 0.024704180000000, 0.770356105000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 37 coordinates: [ 0.104035850000000, 0.706040920000000, 0.475225375000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 38 coordinates: [ 0.604035850000000, 0.706040920000000, 0.475225375000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 39 coordinates: [ 0.104035850000000, 0.706040920000000, 0.975225375000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 40 coordinates: [ 0.604035850000000, 0.706040920000000, 0.975225375000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 41 coordinates: [ 0.354035850000000, 0.793959080000000, 0.225225375000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 42 coordinates: [ 0.854035850000000, 0.793959080000000, 0.225225375000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 43 coordinates: [ 0.354035850000000, 0.793959080000000, 0.725225375000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 44 coordinates: [ 0.854035850000000, 0.793959080000000, 0.725225375000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 45 coordinates: [ 0.259911075000000, 0.975295820000000, 0.020356105000000 ] mass: 63.546000 reduced_to: 45 - symbol: Cu # 46 coordinates: [ 0.759911075000000, 0.975295820000000, 0.020356105000000 ] mass: 63.546000 reduced_to: 45 - symbol: Cu # 47 coordinates: [ 0.259911075000000, 0.975295820000000, 0.520356105000000 ] mass: 63.546000 reduced_to: 45 - symbol: Cu # 48 coordinates: [ 0.759911075000000, 0.975295820000000, 0.520356105000000 ] mass: 63.546000 reduced_to: 45 - symbol: Cu # 49 coordinates: [ 0.009911075000000, 0.524704180000000, 0.270356105000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 50 coordinates: [ 0.509911075000000, 0.524704180000000, 0.270356105000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 51 coordinates: [ 0.009911075000000, 0.524704180000000, 0.770356105000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 52 coordinates: [ 0.509911075000000, 0.524704180000000, 0.770356105000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 53 coordinates: [ 0.354035850000000, 0.206040920000000, 0.475225375000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 54 coordinates: [ 0.854035850000000, 0.206040920000000, 0.475225375000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 55 coordinates: [ 0.354035850000000, 0.206040920000000, 0.975225375000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 56 coordinates: [ 0.854035850000000, 0.206040920000000, 0.975225375000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 57 coordinates: [ 0.104035850000000, 0.293959080000000, 0.225225375000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 58 coordinates: [ 0.604035850000000, 0.293959080000000, 0.225225375000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 59 coordinates: [ 0.104035850000000, 0.293959080000000, 0.725225375000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 60 coordinates: [ 0.604035850000000, 0.293959080000000, 0.725225375000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 61 coordinates: [ 0.009911075000000, 0.475295820000000, 0.020356105000000 ] mass: 63.546000 reduced_to: 45 - symbol: Cu # 62 coordinates: [ 0.509911075000000, 0.475295820000000, 0.020356105000000 ] mass: 63.546000 reduced_to: 45 - symbol: Cu # 63 coordinates: [ 0.009911075000000, 0.475295820000000, 0.520356105000000 ] mass: 63.546000 reduced_to: 45 - symbol: Cu # 64 coordinates: [ 0.509911075000000, 0.475295820000000, 0.520356105000000 ] mass: 63.546000 reduced_to: 45 - symbol: S # 65 coordinates: [ 0.247872945000000, 0.606048840000000, 0.118737440000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.747872945000000, 0.606048840000000, 0.118737440000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.247872945000000, 0.606048840000000, 0.618737440000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.747872945000000, 0.606048840000000, 0.618737440000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.003409705000000, 0.648246750000000, 0.129568210000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.503409705000000, 0.648246750000000, 0.129568210000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 71 coordinates: [ 0.003409705000000, 0.648246750000000, 0.629568210000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 72 coordinates: [ 0.503409705000000, 0.648246750000000, 0.629568210000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 73 coordinates: [ 0.497872945000000, 0.893951160000000, 0.368737440000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.997872945000000, 0.893951160000000, 0.368737440000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.497872945000000, 0.893951160000000, 0.868737440000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.997872945000000, 0.893951160000000, 0.868737440000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.253409705000000, 0.851753250000000, 0.379568210000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 78 coordinates: [ 0.753409705000000, 0.851753250000000, 0.379568210000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 79 coordinates: [ 0.253409705000000, 0.851753250000000, 0.879568210000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 80 coordinates: [ 0.753409705000000, 0.851753250000000, 0.879568210000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 81 coordinates: [ 0.497872945000000, 0.106048840000000, 0.118737440000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 82 coordinates: [ 0.997872945000000, 0.106048840000000, 0.118737440000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 83 coordinates: [ 0.497872945000000, 0.106048840000000, 0.618737440000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 84 coordinates: [ 0.997872945000000, 0.106048840000000, 0.618737440000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 85 coordinates: [ 0.253409705000000, 0.148246750000000, 0.129568210000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 86 coordinates: [ 0.753409705000000, 0.148246750000000, 0.129568210000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 87 coordinates: [ 0.253409705000000, 0.148246750000000, 0.629568210000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 88 coordinates: [ 0.753409705000000, 0.148246750000000, 0.629568210000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 89 coordinates: [ 0.247872945000000, 0.393951160000000, 0.368737440000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 90 coordinates: [ 0.747872945000000, 0.393951160000000, 0.368737440000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 91 coordinates: [ 0.247872945000000, 0.393951160000000, 0.868737440000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 92 coordinates: [ 0.747872945000000, 0.393951160000000, 0.868737440000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 93 coordinates: [ 0.003409705000000, 0.351753250000000, 0.379568210000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 94 coordinates: [ 0.503409705000000, 0.351753250000000, 0.379568210000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 95 coordinates: [ 0.003409705000000, 0.351753250000000, 0.879568210000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 96 coordinates: [ 0.503409705000000, 0.351753250000000, 0.879568210000000 ] mass: 32.065000 reduced_to: 77born_effective_charge:- # 1 (Li) - [ 1.047892880000000, 0.011985190000000, -0.009044760000000 ] - [ -0.167811040000000, 1.195546720000000, 0.005939330000000 ] - [ 0.102502230000000, 0.122615200000000, 1.033091960000000 ]- # 2 (Li) - [ 1.047892880000000, -0.011985190000000, -0.009044760000000 ] - [ 0.167811040000000, 1.195546720000000, -0.005939330000000 ] - [ 0.102502230000000, -0.122615200000000, 1.033091960000000 ]- # 3 (Li) - [ 0.972511640000000, 0.064139050000000, 0.010412020000000 ] - [ 0.171606270000000, 1.235919600000000, 0.013327620000000 ] - [ -0.101899950000000, 0.131573680000000, 1.061650300000000 ]- # 4 (Li) - [ 0.972511640000000, -0.064139050000000, 0.010412020000000 ] - [ -0.171606270000000, 1.235919600000000, -0.013327620000000 ] - [ -0.101899950000000, -0.131573680000000, 1.061650300000000 ]- # 5 (Cu) - [ 0.530546890000000, -0.064613590000000, -0.230642050000000 ] - [ -0.152150080000000, 0.837574420000000, -0.117465870000000 ] - [ -0.153218450000000, -0.116370940000000, 0.449208540000000 ]- # 6 (Cu) - [ 0.530596760000000, 0.014932010000000, 0.211293370000000 ] - [ 0.224483120000000, 0.938179680000000, -0.073073250000000 ] - [ 0.117834950000000, -0.136182000000000, 0.470722000000000 ]- # 7 (Cu) - [ 0.530596760000000, -0.014932010000000, 0.211293370000000 ] - [ -0.224483120000000, 0.938179680000000, 0.073073250000000 ] - [ 0.117834950000000, 0.136182000000000, 0.470722000000000 ]- # 8 (Cu) - [ 0.530546890000000, 0.064613590000000, -0.230642050000000 ] - [ 0.152150080000000, 0.837574420000000, 0.117465870000000 ] - [ -0.153218450000000, 0.116370940000000, 0.449208540000000 ]- # 9 (S) - 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