# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a704526e-feb8-42a8-96b4-9f82c8eb3dd7/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 BaCu2GeS4 / P3_121 (152) / materials id 17947](https://mdr.nims.go.jp/datasets/7af751b3-49bb-43ba-9fb9-463b891b5429) ## 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: "P3_121" number: 152 Hall_symbol: "P 31 2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.166756550000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.083378280000000, 5.340567840000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.297644010000001 ] # c points: - symbol: S # 1 coordinates: [ 0.097016870000000, 0.763532920000000, 0.498117070000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.666516040000000, 0.902983130000000, 0.164783740000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.236467080000000, 0.333483960000000, 0.831450410000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.763532920000000, 0.097016870000000, 0.501882930000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.333483960000000, 0.236467080000000, 0.168549590000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.902983130000000, 0.666516040000000, 0.835216260000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.489570030000000, 0.953480440000000, 0.718309170000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.463910400000000, 0.510429970000000, 0.384975830000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.536089600000000, 0.046519560000000, 0.948357500000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.510429970000000, 0.463910400000000, 0.615024170000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.953480440000000, 0.489570030000000, 0.281690830000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.046519560000000, 0.536089600000000, 0.051642500000000 ] mass: 32.065000 - symbol: Cu # 13 coordinates: [ 0.933424220000000, 0.356913660000000, 0.911398200000000 ] mass: 63.546000 - symbol: Cu # 14 coordinates: [ 0.356913660000000, 0.933424220000000, 0.088601800000000 ] mass: 63.546000 - symbol: Cu # 15 coordinates: [ 0.066575780000000, 0.423489430000000, 0.421935130000000 ] mass: 63.546000 - symbol: Cu # 16 coordinates: [ 0.423489430000000, 0.066575780000000, 0.578064870000000 ] mass: 63.546000 - symbol: Cu # 17 coordinates: [ 0.643086340000000, 0.576510570000000, 0.244731540000000 ] mass: 63.546000 - symbol: Cu # 18 coordinates: [ 0.576510570000000, 0.643086340000000, 0.755268460000000 ] mass: 63.546000 - symbol: Ge # 19 coordinates: [ 0.708994250000000, 0.708994250000000, 0.500000000000000 ] mass: 72.640000 - symbol: Ge # 20 coordinates: [ 0.291005750000000, 0.000000000000000, 0.833333330000000 ] mass: 72.640000 - symbol: Ge # 21 coordinates: [ 0.000000000000000, 0.291005750000000, 0.166666670000000 ] mass: 72.640000 - symbol: Ba # 22 coordinates: [ 0.000000000000000, 0.434142990000000, 0.666666670000000 ] mass: 137.327000 - symbol: Ba # 23 coordinates: [ 0.434142990000000, 0.000000000000000, 0.333333330000000 ] mass: 137.327000 - symbol: Ba # 24 coordinates: [ 0.565857010000000, 0.565857010000000, 0.000000000000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.162159798573531, 0.093623003356662, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.187246006409685, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.065369543136597 ] # c*unit_cell: lattice: - [ 6.166756550000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.083378280000000, 5.340567840000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.297644010000001 ] # c points: - 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symbol: S # 10 coordinates: [ 0.510429970000000, 0.463910400000000, 0.615024170000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.953480440000000, 0.489570030000000, 0.281690830000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.046519560000000, 0.536089600000000, 0.051642500000000 ] mass: 32.065000 reduced_to: 12 - symbol: Cu # 13 coordinates: [ 0.933424220000000, 0.356913660000000, 0.911398200000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.356913660000000, 0.933424220000000, 0.088601800000000 ] mass: 63.546000 reduced_to: 14 - symbol: Cu # 15 coordinates: [ 0.066575780000000, 0.423489430000000, 0.421935130000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.423489430000000, 0.066575780000000, 0.578064870000000 ] mass: 63.546000 reduced_to: 16 - symbol: Cu # 17 coordinates: [ 0.643086340000000, 0.576510570000000, 0.244731540000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.576510570000000, 0.643086340000000, 0.755268460000000 ] mass: 63.546000 reduced_to: 18 - symbol: Ge # 19 coordinates: [ 0.708994250000000, 0.708994250000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 19 - symbol: Ge # 20 coordinates: [ 0.291005750000000, 0.000000000000000, 0.833333330000000 ] mass: 72.640000 reduced_to: 20 - symbol: Ge # 21 coordinates: [ 0.000000000000000, 0.291005750000000, 0.166666670000000 ] mass: 72.640000 reduced_to: 21 - symbol: Ba # 22 coordinates: [ 0.000000000000000, 0.434142990000000, 0.666666670000000 ] mass: 137.327000 reduced_to: 22 - symbol: Ba # 23 coordinates: [ 0.434142990000000, 0.000000000000000, 0.333333330000000 ] mass: 137.327000 reduced_to: 23 - symbol: Ba # 24 coordinates: [ 0.565857010000000, 0.565857010000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 24supercell: lattice: - [ 12.333513099999999, 0.000000000000000, 0.000000000000000 ] # a - [ -6.166756560000000, 10.681135680000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.297644010000001 ] # c points: - symbol: S # 1 coordinates: [ 0.048508435000000, 0.381766460000000, 0.498117070000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.548508435000000, 0.381766460000000, 0.498117070000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.048508435000000, 0.881766460000000, 0.498117070000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.548508435000000, 0.881766460000000, 0.498117070000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 5 coordinates: [ 0.333258020000000, 0.451491565000000, 0.164783740000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.833258020000000, 0.451491565000000, 0.164783740000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 7 coordinates: [ 0.333258020000000, 0.951491565000000, 0.164783740000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 8 coordinates: [ 0.833258020000000, 0.951491565000000, 0.164783740000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 9 coordinates: [ 0.118233540000000, 0.166741980000000, 0.831450410000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.618233540000000, 0.166741980000000, 0.831450410000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 11 coordinates: [ 0.118233540000000, 0.666741980000000, 0.831450410000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 12 coordinates: [ 0.618233540000000, 0.666741980000000, 0.831450410000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 13 coordinates: [ 0.381766460000000, 0.048508435000000, 0.501882930000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.881766460000000, 0.048508435000000, 0.501882930000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 15 coordinates: [ 0.381766460000000, 0.548508435000000, 0.501882930000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 16 coordinates: [ 0.881766460000000, 0.548508435000000, 0.501882930000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 17 coordinates: [ 0.166741980000000, 0.118233540000000, 0.168549590000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.666741980000000, 0.118233540000000, 0.168549590000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 19 coordinates: [ 0.166741980000000, 0.618233540000000, 0.168549590000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 20 coordinates: [ 0.666741980000000, 0.618233540000000, 0.168549590000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 21 coordinates: [ 0.451491565000000, 0.333258020000000, 0.835216260000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.951491565000000, 0.333258020000000, 0.835216260000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.451491565000000, 0.833258020000000, 0.835216260000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 24 coordinates: [ 0.951491565000000, 0.833258020000000, 0.835216260000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 25 coordinates: [ 0.244785015000000, 0.476740220000000, 0.718309170000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.744785015000000, 0.476740220000000, 0.718309170000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.244785015000000, 0.976740220000000, 0.718309170000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 28 coordinates: [ 0.744785015000000, 0.976740220000000, 0.718309170000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 29 coordinates: [ 0.231955200000000, 0.255214985000000, 0.384975830000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.731955200000000, 0.255214985000000, 0.384975830000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.231955200000000, 0.755214985000000, 0.384975830000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 32 coordinates: [ 0.731955200000000, 0.755214985000000, 0.384975830000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 33 coordinates: [ 0.268044800000000, 0.023259780000000, 0.948357500000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.768044800000000, 0.023259780000000, 0.948357500000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.268044800000000, 0.523259780000000, 0.948357500000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 36 coordinates: [ 0.768044800000000, 0.523259780000000, 0.948357500000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 37 coordinates: [ 0.255214985000000, 0.231955200000000, 0.615024170000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.755214985000000, 0.231955200000000, 0.615024170000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.255214985000000, 0.731955200000000, 0.615024170000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 40 coordinates: [ 0.755214985000000, 0.731955200000000, 0.615024170000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 41 coordinates: [ 0.476740220000000, 0.244785015000000, 0.281690830000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.976740220000000, 0.244785015000000, 0.281690830000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.476740220000000, 0.744785015000000, 0.281690830000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 44 coordinates: [ 0.976740220000000, 0.744785015000000, 0.281690830000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 45 coordinates: [ 0.023259780000000, 0.268044800000000, 0.051642500000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.523259780000000, 0.268044800000000, 0.051642500000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.023259780000000, 0.768044800000000, 0.051642500000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 48 coordinates: [ 0.523259780000000, 0.768044800000000, 0.051642500000000 ] mass: 32.065000 reduced_to: 45 - symbol: Cu # 49 coordinates: [ 0.466712110000000, 0.178456830000000, 0.911398200000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 50 coordinates: [ 0.966712110000000, 0.178456830000000, 0.911398200000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 51 coordinates: [ 0.466712110000000, 0.678456830000000, 0.911398200000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 52 coordinates: [ 0.966712110000000, 0.678456830000000, 0.911398200000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 53 coordinates: [ 0.178456830000000, 0.466712110000000, 0.088601800000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 54 coordinates: [ 0.678456830000000, 0.466712110000000, 0.088601800000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 55 coordinates: [ 0.178456830000000, 0.966712110000000, 0.088601800000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 56 coordinates: [ 0.678456830000000, 0.966712110000000, 0.088601800000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 57 coordinates: [ 0.033287890000000, 0.211744715000000, 0.421935130000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 58 coordinates: [ 0.533287890000000, 0.211744715000000, 0.421935130000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 59 coordinates: [ 0.033287890000000, 0.711744715000000, 0.421935130000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 60 coordinates: [ 0.533287890000000, 0.711744715000000, 0.421935130000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 61 coordinates: [ 0.211744715000000, 0.033287890000000, 0.578064870000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 62 coordinates: [ 0.711744715000000, 0.033287890000000, 0.578064870000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 63 coordinates: [ 0.211744715000000, 0.533287890000000, 0.578064870000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 64 coordinates: [ 0.711744715000000, 0.533287890000000, 0.578064870000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 65 coordinates: [ 0.321543170000000, 0.288255285000000, 0.244731540000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 66 coordinates: [ 0.821543170000000, 0.288255285000000, 0.244731540000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 67 coordinates: [ 0.321543170000000, 0.788255285000000, 0.244731540000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 68 coordinates: [ 0.821543170000000, 0.788255285000000, 0.244731540000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 69 coordinates: [ 0.288255285000000, 0.321543170000000, 0.755268460000000 ] mass: 63.546000 reduced_to: 69 - symbol: Cu # 70 coordinates: [ 0.788255285000000, 0.321543170000000, 0.755268460000000 ] mass: 63.546000 reduced_to: 69 - symbol: Cu # 71 coordinates: [ 0.288255285000000, 0.821543170000000, 0.755268460000000 ] mass: 63.546000 reduced_to: 69 - symbol: Cu # 72 coordinates: [ 0.788255285000000, 0.821543170000000, 0.755268460000000 ] mass: 63.546000 reduced_to: 69 - symbol: Ge # 73 coordinates: [ 0.354497125000000, 0.354497125000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 73 - symbol: Ge # 74 coordinates: [ 0.854497125000000, 0.354497125000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 73 - symbol: Ge # 75 coordinates: [ 0.354497125000000, 0.854497125000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 73 - symbol: Ge # 76 coordinates: [ 0.854497125000000, 0.854497125000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 73 - symbol: Ge # 77 coordinates: [ 0.145502875000000, 0.000000000000000, 0.833333330000000 ] mass: 72.640000 reduced_to: 77 - symbol: Ge # 78 coordinates: [ 0.645502875000000, 0.000000000000000, 0.833333330000000 ] mass: 72.640000 reduced_to: 77 - symbol: Ge # 79 coordinates: [ 0.145502875000000, 0.500000000000000, 0.833333330000000 ] mass: 72.640000 reduced_to: 77 - symbol: Ge # 80 coordinates: [ 0.645502875000000, 0.500000000000000, 0.833333330000000 ] mass: 72.640000 reduced_to: 77 - symbol: Ge # 81 coordinates: [ 0.000000000000000, 0.145502875000000, 0.166666670000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 82 coordinates: [ 0.500000000000000, 0.145502875000000, 0.166666670000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 83 coordinates: [ 0.000000000000000, 0.645502875000000, 0.166666670000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 84 coordinates: [ 0.500000000000000, 0.645502875000000, 0.166666670000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ba # 85 coordinates: [ 0.000000000000000, 0.217071495000000, 0.666666670000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 86 coordinates: [ 0.500000000000000, 0.217071495000000, 0.666666670000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 87 coordinates: [ 0.000000000000000, 0.717071495000000, 0.666666670000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 88 coordinates: [ 0.500000000000000, 0.717071495000000, 0.666666670000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 89 coordinates: [ 0.217071495000000, 0.000000000000000, 0.333333330000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 90 coordinates: [ 0.717071495000000, 0.000000000000000, 0.333333330000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 91 coordinates: [ 0.217071495000000, 0.500000000000000, 0.333333330000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 92 coordinates: [ 0.717071495000000, 0.500000000000000, 0.333333330000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 93 coordinates: [ 0.282928505000000, 0.282928505000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 93 - symbol: Ba # 94 coordinates: [ 0.782928505000000, 0.282928505000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 93 - symbol: Ba # 95 coordinates: [ 0.282928505000000, 0.782928505000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 93 - symbol: Ba # 96 coordinates: [ 0.782928505000000, 0.782928505000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 93born_effective_charge:- # 1 (S) - [ -2.296646680000000, -0.057663660000000, 0.039935550000000 ] - [ 0.187619140000000, -1.338531140000000, 0.151358750000000 ] - [ 0.169700080000000, 0.090466240000000, -1.559805040000000 ]- # 2 (S) - [ -1.634332398522204, -0.570006470560135, 0.111112747767341 ] - [ -0.324723667641913, -2.000845421477796, -0.110264575634744 ] - [ -0.006503977965850, -0.192197700618276, -1.559805040000000 ]- # 3 (S) - [ -1.521787651133334, 0.259745928292852, -0.151048297767341 ] - [ 0.505028728704141, -2.113390168866665, -0.041094174365256 ] - [ -0.163196102034150, 0.101731460618276, -1.559805040000000 ]- # 4 (S) - [ -1.634332399589518, 0.570006470560135, -0.111112747767341 ] - [ 0.324723668328194, -2.000845420410482, -0.110264575842798 ] - [ 0.006503978325732, -0.192197700618276, -1.559805040000000 ]- # 5 (S) - [ -2.296646680107973, 0.057663660000000, -0.039935550000000 ] - [ -0.187619141794033, -1.338531139892027, 0.151358749925222 ] - [ -0.169700080169394, 0.090466240000000, -1.559805040000000 ]- # 6 (S) - [ -1.521787650646970, -0.259745928292852, 0.151048297767341 ] - [ -0.505028727596389, -2.113390169353029, -0.041094174082424 ] - [ 0.163196101843662, 0.101731460618276, -1.559805040000000 ]- # 7 (S) - [ -1.686204230000000, -0.182367180000000, 0.483104050000000 ] - [ -0.014699170000000, -1.671492550000000, -0.001325670000000 ] - [ 0.536517820000000, -0.041988100000000, -2.121371700000000 ]- # 8 (S) - [ -1.589838237335627, -0.040937761938691, -0.242700089290615 ] - [ 0.126730247778530, -1.767858542664373, -0.417717544287067 ] - [ -0.304621670762084, -0.443644012429912, -2.121371700000000 ]- # 9 (S) - [ -1.686204230341475, 0.182367180000000, -0.483104050000000 ] - [ 0.014699169972453, -1.671492549658525, -0.001325670904593 ] - [ -0.536517819921379, -0.041988100000000, -2.121371700000000 ]- # 10 (S) - [ -1.760502702481707, 0.028197073009753, 0.240403960709385 ] - [ -0.139470936651965, -1.597194077518292, 0.419043214737214 ] - [ 0.231896148328589, 0.485632112429912, -2.121371700000000 ]- # 11 (S) - [ -1.589838237412281, 0.040937761938691, 0.242700089290615 ] - [ -0.126730247445194, -1.767858542587719, -0.417717543832621 ] - [ 0.304621671592790, -0.443644012429912, -2.121371700000000 ]- # 12 (S) - [ -1.760502702428909, -0.028197073009753, -0.240403960709385 ] - [ 0.139470936346176, -1.597194077571090, 0.419043214287067 ] - [ -0.231896149237916, 0.485632112429912, -2.121371700000000 ]- # 13 (Cu) - [ 0.640445420000000, -0.108079200000000, 0.090941300000000 ] - [ 0.171288910000000, 0.672787230000000, 0.021015570000000 ] - [ -0.184658970000000, -0.035957940000000, 0.864614770000000 ]- # 14 (Cu) - [ 0.637331169867771, 0.169490897586223, 0.027270632548920 ] - [ -0.109877212681308, 0.675901480132229, -0.089265260856103 ] - [ -0.061188995726626, 0.177898329347713, 0.864614770000000 ]- # 15 (Cu) - [ 0.692072384942274, 0.141482068300724, 0.063670667451080 ] - [ -0.137886041772569, 0.621160265057726, 0.068249691026387 ] - [ -0.123469974340703, -0.141940389347713, 0.864614770000000 ]- # 16 (Cu) - [ 0.637331170185136, -0.169490897586223, -0.027270632548920 ] - [ 0.109877212609086, 0.675901479814864, -0.089265260907166 ] - [ 0.061188995393519, 0.177898329347713, 0.864614770000000 ]- # 17 (Cu) - [ 0.692072385207193, -0.141482068300724, -0.063670667451080 ] - [ 0.137886041905349, 0.621160264792807, 0.068249690907166 ] - [ 0.123469974606481, -0.141940389347713, 0.864614770000000 ]- # 18 (Cu) - [ 0.640445419797626, 0.108079200000000, -0.090941300000000 ] - [ -0.171288910060559, 0.672787230202374, 0.021015569829716 ] - [ 0.184658970067330, -0.035957940000000, 0.864614770000000 ]- # 19 (Ge) - [ 3.158156090000000, -0.318386630000000, 0.611391910000000 ] - [ -0.318386630000000, 2.790514880000000, -0.352987280000000 ] - [ 0.309629710000000, -0.178764800000000, 2.585572350000000 ]- # 20 (Ge) - [ 2.606694272694683, 0.000000002368673, -0.000000002310894 ] - [ 0.000000000293278, 3.341976697305316, 0.705974565147393 ] - [ 0.000000002597866, 0.357529594920594, 2.585572350000000 ]- # 21 (Ge) - [ 3.158156092305317, 0.318386629711829, -0.611391907689106 ] - [ 0.318386627626221, 2.790514877694683, -0.352987285147393 ] - [ -0.309629712597866, -0.178764794920594, 2.585572350000000 ]- # 22 (Ba) - [ 2.932829050000000, 0.394080680000000, 0.506344210000000 ] - [ 0.394080680000000, 2.477783870000000, 0.292337960000000 ] - [ 0.154224420000000, 0.089041510000000, 3.047551600000000 ]- # 23 (Ba) - [ 2.250261284979354, 0.000000002868510, -0.000000005145420 ] - 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