# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0f6688b8-f8f8-4214-a7ae-32a1f151b0a2/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 Li3CuS2 / P2_1/c (14) / materials id 753748](https://mdr.nims.go.jp/datasets/0e850341-c10c-4a87-b846-c7cb9fe2aefd) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.799157760000000, 0.000000000000000, 0.164450420000000 ] # a - [ 0.000000000000000, 7.873244410000000, 0.000000000000000 ] # b - [ -4.697944470000000, 0.000000000000000, 6.303922870000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.747346630000000, 0.750003020000000, 0.873674910000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.251305580000000, 0.996376080000000, 0.375647360000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.251304890000000, 0.503624700000000, 0.375655560000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.252653370000000, 0.250003020000000, 0.626325090000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.251305580000000, 0.503623920000000, 0.875647360000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.748695110000000, 0.003624700000000, 0.124344440000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.251304890000000, 0.996375300000000, 0.875655560000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.748694420000000, 0.496376080000000, 0.124352640000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.747346630000000, 0.749996980000000, 0.373674910000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.748695110000000, 0.496375300000000, 0.624344440000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.748694420000000, 0.003623920000000, 0.624352640000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.252653370000000, 0.249996980000000, 0.126325090000000 ] mass: 6.941000 - symbol: Cu # 13 coordinates: [ 0.758922380000000, 0.250014720000000, 0.879452700000000 ] mass: 63.546000 - symbol: Cu # 14 coordinates: [ 0.241077620000000, 0.750014720000000, 0.620547300000000 ] mass: 63.546000 - symbol: Cu # 15 coordinates: [ 0.758922380000000, 0.249985280000000, 0.379452700000000 ] mass: 63.546000 - symbol: Cu # 16 coordinates: [ 0.241077620000000, 0.749985280000000, 0.120547300000000 ] mass: 63.546000 - symbol: S # 17 coordinates: [ 0.499995180000000, 0.500003920000000, 0.749994480000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.500004820000000, 0.000003920000000, 0.750005520000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.007793540000000, 0.749999080000000, 0.253902570000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.992206460000000, 0.249999080000000, 0.246097430000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.007793540000000, 0.750000920000000, 0.753902570000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.992206460000000, 0.250000920000000, 0.746097430000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.499995180000000, 0.999996080000000, 0.249994480000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.500004820000000, 0.499996080000000, 0.250005520000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.144472906679498, 0.000000000000000, 0.107667195014360 ] # a* - [ 0.000000000000000, 0.127012442129940, 0.000000000000000 ] # b* - [ -0.003768864351931, 0.000000000000000, 0.155822668648810 ] # c*unit_cell: lattice: - [ 6.799157760000000, 0.000000000000000, 0.164450420000000 ] # a - [ 0.000000000000000, 7.873244410000000, 0.000000000000000 ] # b - [ -4.697944470000000, 0.000000000000000, 6.303922870000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.747346630000000, 0.750003020000000, 0.873674910000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.251305580000000, 0.996376080000000, 0.375647360000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.251304890000000, 0.503624700000000, 0.375655560000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.252653370000000, 0.250003020000000, 0.626325090000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.251305580000000, 0.503623920000000, 0.875647360000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.748695110000000, 0.003624700000000, 0.124344440000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.251304890000000, 0.996375300000000, 0.875655560000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.748694420000000, 0.496376080000000, 0.124352640000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.747346630000000, 0.749996980000000, 0.373674910000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.748695110000000, 0.496375300000000, 0.624344440000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.748694420000000, 0.003623920000000, 0.624352640000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.252653370000000, 0.249996980000000, 0.126325090000000 ] mass: 6.941000 reduced_to: 12 - symbol: Cu # 13 coordinates: [ 0.758922380000000, 0.250014720000000, 0.879452700000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.241077620000000, 0.750014720000000, 0.620547300000000 ] mass: 63.546000 reduced_to: 14 - symbol: Cu # 15 coordinates: [ 0.758922380000000, 0.249985280000000, 0.379452700000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.241077620000000, 0.749985280000000, 0.120547300000000 ] mass: 63.546000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.499995180000000, 0.500003920000000, 0.749994480000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.500004820000000, 0.000003920000000, 0.750005520000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.007793540000000, 0.749999080000000, 0.253902570000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.992206460000000, 0.249999080000000, 0.246097430000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.007793540000000, 0.750000920000000, 0.753902570000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.992206460000000, 0.250000920000000, 0.746097430000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.499995180000000, 0.999996080000000, 0.249994480000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.500004820000000, 0.499996080000000, 0.250005520000000 ] mass: 32.065000 reduced_to: 24supercell: lattice: - [ 13.598315520000000, 0.000000000000000, 0.328900840000000 ] # a - [ 0.000000000000000, 15.746488820000000, 0.000000000000000 ] # b - [ -4.697944470000000, 0.000000000000000, 6.303922870000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.373673315000000, 0.375001510000000, 0.873674910000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.873673315000000, 0.375001510000000, 0.873674910000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.373673315000000, 0.875001510000000, 0.873674910000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.873673315000000, 0.875001510000000, 0.873674910000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.125652790000000, 0.498188040000000, 0.375647360000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.625652790000000, 0.498188040000000, 0.375647360000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.125652790000000, 0.998188040000000, 0.375647360000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.625652790000000, 0.998188040000000, 0.375647360000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.125652445000000, 0.251812350000000, 0.375655560000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.625652445000000, 0.251812350000000, 0.375655560000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.125652445000000, 0.751812350000000, 0.375655560000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.625652445000000, 0.751812350000000, 0.375655560000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.126326685000000, 0.125001510000000, 0.626325090000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.626326685000000, 0.125001510000000, 0.626325090000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.126326685000000, 0.625001510000000, 0.626325090000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.626326685000000, 0.625001510000000, 0.626325090000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.125652790000000, 0.251811960000000, 0.875647360000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.625652790000000, 0.251811960000000, 0.875647360000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.125652790000000, 0.751811960000000, 0.875647360000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.625652790000000, 0.751811960000000, 0.875647360000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.374347555000000, 0.001812350000000, 0.124344440000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.874347555000000, 0.001812350000000, 0.124344440000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.374347555000000, 0.501812350000000, 0.124344440000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 24 coordinates: [ 0.874347555000000, 0.501812350000000, 0.124344440000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 25 coordinates: [ 0.125652445000000, 0.498187650000000, 0.875655560000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.625652445000000, 0.498187650000000, 0.875655560000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.125652445000000, 0.998187650000000, 0.875655560000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.625652445000000, 0.998187650000000, 0.875655560000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.374347210000000, 0.248188040000000, 0.124352640000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 30 coordinates: [ 0.874347210000000, 0.248188040000000, 0.124352640000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 31 coordinates: [ 0.374347210000000, 0.748188040000000, 0.124352640000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 32 coordinates: [ 0.874347210000000, 0.748188040000000, 0.124352640000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 33 coordinates: [ 0.373673315000000, 0.374998490000000, 0.373674910000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 34 coordinates: [ 0.873673315000000, 0.374998490000000, 0.373674910000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 35 coordinates: [ 0.373673315000000, 0.874998490000000, 0.373674910000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 36 coordinates: [ 0.873673315000000, 0.874998490000000, 0.373674910000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 37 coordinates: [ 0.374347555000000, 0.248187650000000, 0.624344440000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.874347555000000, 0.248187650000000, 0.624344440000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 39 coordinates: [ 0.374347555000000, 0.748187650000000, 0.624344440000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 40 coordinates: [ 0.874347555000000, 0.748187650000000, 0.624344440000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 41 coordinates: [ 0.374347210000000, 0.001811960000000, 0.624352640000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 42 coordinates: [ 0.874347210000000, 0.001811960000000, 0.624352640000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 43 coordinates: [ 0.374347210000000, 0.501811960000000, 0.624352640000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 44 coordinates: [ 0.874347210000000, 0.501811960000000, 0.624352640000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 45 coordinates: [ 0.126326685000000, 0.124998490000000, 0.126325090000000 ] mass: 6.941000 reduced_to: 45 - symbol: Li # 46 coordinates: [ 0.626326685000000, 0.124998490000000, 0.126325090000000 ] mass: 6.941000 reduced_to: 45 - symbol: Li # 47 coordinates: [ 0.126326685000000, 0.624998490000000, 0.126325090000000 ] mass: 6.941000 reduced_to: 45 - symbol: Li # 48 coordinates: [ 0.626326685000000, 0.624998490000000, 0.126325090000000 ] mass: 6.941000 reduced_to: 45 - symbol: Cu # 49 coordinates: [ 0.379461190000000, 0.125007360000000, 0.879452700000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 50 coordinates: [ 0.879461190000000, 0.125007360000000, 0.879452700000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 51 coordinates: [ 0.379461190000000, 0.625007360000000, 0.879452700000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 52 coordinates: [ 0.879461190000000, 0.625007360000000, 0.879452700000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 53 coordinates: [ 0.120538810000000, 0.375007360000000, 0.620547300000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 54 coordinates: [ 0.620538810000000, 0.375007360000000, 0.620547300000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 55 coordinates: [ 0.120538810000000, 0.875007360000000, 0.620547300000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 56 coordinates: [ 0.620538810000000, 0.875007360000000, 0.620547300000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 57 coordinates: [ 0.379461190000000, 0.124992640000000, 0.379452700000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 58 coordinates: [ 0.879461190000000, 0.124992640000000, 0.379452700000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 59 coordinates: [ 0.379461190000000, 0.624992640000000, 0.379452700000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 60 coordinates: [ 0.879461190000000, 0.624992640000000, 0.379452700000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 61 coordinates: [ 0.120538810000000, 0.374992640000000, 0.120547300000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 62 coordinates: [ 0.620538810000000, 0.374992640000000, 0.120547300000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 63 coordinates: [ 0.120538810000000, 0.874992640000000, 0.120547300000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 64 coordinates: [ 0.620538810000000, 0.874992640000000, 0.120547300000000 ] mass: 63.546000 reduced_to: 61 - symbol: S # 65 coordinates: [ 0.249997590000000, 0.250001960000000, 0.749994480000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.749997590000000, 0.250001960000000, 0.749994480000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.249997590000000, 0.750001960000000, 0.749994480000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.749997590000000, 0.750001960000000, 0.749994480000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.250002410000000, 0.000001960000000, 0.750005520000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.750002410000000, 0.000001960000000, 0.750005520000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 71 coordinates: [ 0.250002410000000, 0.500001960000000, 0.750005520000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 72 coordinates: [ 0.750002410000000, 0.500001960000000, 0.750005520000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 73 coordinates: [ 0.003896770000000, 0.374999540000000, 0.253902570000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.503896770000000, 0.374999540000000, 0.253902570000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.003896770000000, 0.874999540000000, 0.253902570000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.503896770000000, 0.874999540000000, 0.253902570000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.496103230000000, 0.124999540000000, 0.246097430000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 78 coordinates: [ 0.996103230000000, 0.124999540000000, 0.246097430000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 79 coordinates: [ 0.496103230000000, 0.624999540000000, 0.246097430000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 80 coordinates: [ 0.996103230000000, 0.624999540000000, 0.246097430000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 81 coordinates: [ 0.003896770000000, 0.375000460000000, 0.753902570000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 82 coordinates: [ 0.503896770000000, 0.375000460000000, 0.753902570000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 83 coordinates: [ 0.003896770000000, 0.875000460000000, 0.753902570000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 84 coordinates: [ 0.503896770000000, 0.875000460000000, 0.753902570000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 85 coordinates: [ 0.496103230000000, 0.125000460000000, 0.746097430000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 86 coordinates: [ 0.996103230000000, 0.125000460000000, 0.746097430000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 87 coordinates: [ 0.496103230000000, 0.625000460000000, 0.746097430000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 88 coordinates: [ 0.996103230000000, 0.625000460000000, 0.746097430000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 89 coordinates: [ 0.249997590000000, 0.499998040000000, 0.249994480000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 90 coordinates: [ 0.749997590000000, 0.499998040000000, 0.249994480000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 91 coordinates: [ 0.249997590000000, 0.999998040000000, 0.249994480000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 92 coordinates: [ 0.749997590000000, 0.999998040000000, 0.249994480000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 93 coordinates: [ 0.250002410000000, 0.249998040000000, 0.250005520000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 94 coordinates: [ 0.750002410000000, 0.249998040000000, 0.250005520000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 95 coordinates: [ 0.250002410000000, 0.749998040000000, 0.250005520000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 96 coordinates: [ 0.750002410000000, 0.749998040000000, 0.250005520000000 ] mass: 32.065000 reduced_to: 93born_effective_charge:- # 1 (Li) - [ 1.135578920000000, -0.000019790000000, 0.112454450000000 ] - [ -0.000006750000000, 0.893695510000000, -0.000005950000000 ] - [ 0.112629020000000, -0.000011940000000, 1.068054300000000 ]- # 2 (Li) - [ 0.926038200000000, -0.214290990000000, -0.032500810000000 ] - [ -0.000735090000000, 0.957426940000000, -0.000595720000000 ] - [ -0.032395130000000, -0.159602000000000, 0.945074660000000 ]- # 3 (Li) - [ 0.926025910000000, 0.214292340000000, -0.032479850000000 ] - [ 0.000753660000000, 0.957417080000000, 0.000589990000000 ] - [ -0.032397540000000, 0.159603760000000, 0.945068840000000 ]- # 4 (Li) - [ 1.135578920000000, 0.000019790000000, 0.112454450000000 ] - [ 0.000006750000000, 0.893695510000000, 0.000005950000000 ] - [ 0.112629020000000, 0.000011940000000, 1.068054300000000 ]- # 5 (Li) - [ 0.926038200000000, 0.214290990000000, -0.032500810000000 ] - [ 0.000735090000000, 0.957426940000000, 0.000595720000000 ] - [ -0.032395130000000, 0.159602000000000, 0.945074660000000 ]- # 6 (Li) - [ 0.926025910000000, -0.214292340000000, -0.032479850000000 ] - [ -0.000753660000000, 0.957417080000000, -0.000589990000000 ] - [ -0.032397540000000, -0.159603760000000, 0.945068840000000 ]- # 7 (Li) - [ 0.926025910000000, -0.214292340000000, -0.032479850000000 ] - [ -0.000753660000000, 0.957417080000000, -0.000589990000000 ] - [ -0.032397540000000, -0.159603760000000, 0.945068840000000 ]- # 8 (Li) - [ 0.926038200000000, 0.214290990000000, -0.032500810000000 ] - [ 0.000735090000000, 0.957426940000000, 0.000595720000000 ] - [ -0.032395130000000, 0.159602000000000, 0.945074660000000 ]- # 9 (Li) - [ 1.135578920000000, 0.000019790000000, 0.112454450000000 ] - [ 0.000006750000000, 0.893695510000000, 0.000005950000000 ] - [ 0.112629020000000, 0.000011940000000, 1.068054300000000 ]- # 10 (Li) - [ 0.926025910000000, 0.214292340000000, -0.032479850000000 ] - [ 0.000753660000000, 0.957417080000000, 0.000589990000000 ] - [ -0.032397540000000, 0.159603760000000, 0.945068840000000 ]- # 11 (Li) - [ 0.926038200000000, -0.214290990000000, -0.032500810000000 ] - [ -0.000735090000000, 0.957426940000000, -0.000595720000000 ] - [ -0.032395130000000, -0.159602000000000, 0.945074660000000 ]- # 12 (Li) - [ 1.135578920000000, -0.000019790000000, 0.112454450000000 ] - [ -0.000006750000000, 0.893695510000000, -0.000005950000000 ] - [ 0.112629020000000, -0.000011940000000, 1.068054300000000 ]- # 13 (Cu) - [ 0.773345460000000, -0.000005660000000, -0.051955860000000 ] - [ 0.000008330000000, 1.148238340000000, -0.000017350000000 ] - [ -0.052287950000000, -0.000013730000000, 0.803411690000000 ]- # 14 (Cu) - [ 0.773345460000000, 0.000005660000000, -0.051955860000000 ] - [ -0.000008330000000, 1.148238340000000, 0.000017350000000 ] - [ -0.052287950000000, 0.000013730000000, 0.803411690000000 ]- # 15 (Cu) - [ 0.773345460000000, 0.000005660000000, -0.051955860000000 ] - [ -0.000008330000000, 1.148238340000000, 0.000017350000000 ] - [ -0.052287950000000, 0.000013730000000, 0.803411690000000 ]- # 16 (Cu) - [ 0.773345460000000, -0.000005660000000, -0.051955860000000 ] - [ 0.000008330000000, 1.148238340000000, -0.000017350000000 ] - [ -0.052287950000000, -0.000013730000000, 0.803411690000000 ]- # 17 (S) - [ -1.783263330000000, -0.076820290000000, -0.068948460000000 ] - [ 0.205028320000000, -2.234091170000000, 0.152622390000000 ] - [ -0.069071850000000, -0.057285240000000, -1.741379630000000 ]- # 18 (S) - [ -1.783263330000000, 0.076820290000000, -0.068948460000000 ] - [ -0.205028320000000, -2.234091170000000, -0.152622390000000 ] - [ -0.069071850000000, 0.057285240000000, -1.741379630000000 ]- # 19 (S) - 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