# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4455953c-f326-48c2-9387-445265f65a07/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 ZnP2 / P4_12_12 (92) / materials id 2782](https://mdr.nims.go.jp/datasets/44c820c6-ec91-42c4-96dc-370aa839ac32) ## 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: "P4_12_12" number: 92 Hall_symbol: "P 4abw 2nw"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.026025420000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.026025420000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.359267230000000 ] # c points: - symbol: P # 1 coordinates: [ 0.819907790000000, 0.302721680000000, 0.058779820000000 ] mass: 30.973762 - symbol: P # 2 coordinates: [ 0.197278320000000, 0.319907790000000, 0.308779820000000 ] mass: 30.973762 - symbol: P # 3 coordinates: [ 0.802721680000000, 0.680092210000000, 0.808779820000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.319907790000000, 0.197278320000000, 0.691220180000000 ] mass: 30.973762 - symbol: P # 5 coordinates: [ 0.680092210000000, 0.802721680000000, 0.191220180000000 ] mass: 30.973762 - symbol: P # 6 coordinates: [ 0.180092210000000, 0.697278320000000, 0.558779820000000 ] mass: 30.973762 - symbol: P # 7 coordinates: [ 0.302721680000000, 0.819907790000000, 0.941220180000000 ] mass: 30.973762 - symbol: P # 8 coordinates: [ 0.697278320000000, 0.180092210000000, 0.441220180000000 ] mass: 30.973762 - symbol: P # 9 coordinates: [ 0.993385250000000, 0.980515090000000, 0.125917200000000 ] mass: 30.973762 - symbol: P # 10 coordinates: [ 0.519484910000000, 0.493385250000000, 0.375917200000000 ] mass: 30.973762 - symbol: P # 11 coordinates: [ 0.480515090000000, 0.506614750000000, 0.875917200000000 ] mass: 30.973762 - symbol: P # 12 coordinates: [ 0.493385250000000, 0.519484910000000, 0.624082800000000 ] mass: 30.973762 - symbol: P # 13 coordinates: [ 0.506614750000000, 0.480515090000000, 0.124082800000000 ] mass: 30.973762 - symbol: P # 14 coordinates: [ 0.006614750000000, 0.019484910000000, 0.625917200000000 ] mass: 30.973762 - symbol: P # 15 coordinates: [ 0.980515090000000, 0.993385250000000, 0.874082800000000 ] mass: 30.973762 - symbol: P # 16 coordinates: [ 0.019484910000000, 0.006614750000000, 0.374082800000000 ] mass: 30.973762 - symbol: Zn # 17 coordinates: [ 0.153974410000000, 0.635952260000000, 0.050520490000000 ] mass: 65.380000 - symbol: Zn # 18 coordinates: [ 0.864047740000000, 0.653974410000000, 0.300520490000000 ] mass: 65.380000 - symbol: Zn # 19 coordinates: [ 0.135952260000000, 0.346025590000000, 0.800520490000000 ] mass: 65.380000 - symbol: Zn # 20 coordinates: [ 0.653974410000000, 0.864047740000000, 0.699479510000000 ] mass: 65.380000 - symbol: Zn # 21 coordinates: [ 0.346025590000000, 0.135952260000000, 0.199479510000000 ] mass: 65.380000 - symbol: Zn # 22 coordinates: [ 0.846025590000000, 0.364047740000000, 0.550520490000000 ] mass: 65.380000 - symbol: Zn # 23 coordinates: [ 0.635952260000000, 0.153974410000000, 0.949479510000000 ] mass: 65.380000 - symbol: Zn # 24 coordinates: [ 0.364047740000000, 0.846025590000000, 0.449479510000000 ] mass: 65.380000 reciprocal_lattice: # without 2pi - [ 0.198964373721771, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.198964373721771, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.054468404837310 ] # c*unit_cell: lattice: - [ 5.026025420000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.026025420000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.359267230000000 ] # c points: - symbol: P # 1 coordinates: [ 0.819907790000000, 0.302721680000000, 0.058779820000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.197278320000000, 0.319907790000000, 0.308779820000000 ] mass: 30.973762 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.802721680000000, 0.680092210000000, 0.808779820000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.319907790000000, 0.197278320000000, 0.691220180000000 ] mass: 30.973762 reduced_to: 4 - symbol: P # 5 coordinates: [ 0.680092210000000, 0.802721680000000, 0.191220180000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.180092210000000, 0.697278320000000, 0.558779820000000 ] mass: 30.973762 reduced_to: 6 - symbol: P # 7 coordinates: [ 0.302721680000000, 0.819907790000000, 0.941220180000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 8 coordinates: [ 0.697278320000000, 0.180092210000000, 0.441220180000000 ] mass: 30.973762 reduced_to: 8 - symbol: P # 9 coordinates: [ 0.993385250000000, 0.980515090000000, 0.125917200000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.519484910000000, 0.493385250000000, 0.375917200000000 ] mass: 30.973762 reduced_to: 10 - symbol: P # 11 coordinates: [ 0.480515090000000, 0.506614750000000, 0.875917200000000 ] mass: 30.973762 reduced_to: 11 - symbol: P # 12 coordinates: [ 0.493385250000000, 0.519484910000000, 0.624082800000000 ] mass: 30.973762 reduced_to: 12 - symbol: P # 13 coordinates: [ 0.506614750000000, 0.480515090000000, 0.124082800000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.006614750000000, 0.019484910000000, 0.625917200000000 ] mass: 30.973762 reduced_to: 14 - symbol: P # 15 coordinates: [ 0.980515090000000, 0.993385250000000, 0.874082800000000 ] mass: 30.973762 reduced_to: 15 - symbol: P # 16 coordinates: [ 0.019484910000000, 0.006614750000000, 0.374082800000000 ] mass: 30.973762 reduced_to: 16 - symbol: Zn # 17 coordinates: [ 0.153974410000000, 0.635952260000000, 0.050520490000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.864047740000000, 0.653974410000000, 0.300520490000000 ] mass: 65.380000 reduced_to: 18 - symbol: Zn # 19 coordinates: [ 0.135952260000000, 0.346025590000000, 0.800520490000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 20 coordinates: [ 0.653974410000000, 0.864047740000000, 0.699479510000000 ] mass: 65.380000 reduced_to: 20 - symbol: Zn # 21 coordinates: [ 0.346025590000000, 0.135952260000000, 0.199479510000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 22 coordinates: [ 0.846025590000000, 0.364047740000000, 0.550520490000000 ] mass: 65.380000 reduced_to: 22 - symbol: Zn # 23 coordinates: [ 0.635952260000000, 0.153974410000000, 0.949479510000000 ] mass: 65.380000 reduced_to: 23 - symbol: Zn # 24 coordinates: [ 0.364047740000000, 0.846025590000000, 0.449479510000000 ] mass: 65.380000 reduced_to: 24supercell: lattice: - [ 10.052050840000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.052050840000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.359267230000000 ] # c points: - symbol: P # 1 coordinates: [ 0.409953895000000, 0.151360840000000, 0.058779820000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.909953895000000, 0.151360840000000, 0.058779820000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 3 coordinates: [ 0.409953895000000, 0.651360840000000, 0.058779820000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 4 coordinates: [ 0.909953895000000, 0.651360840000000, 0.058779820000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 5 coordinates: [ 0.098639160000000, 0.159953895000000, 0.308779820000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.598639160000000, 0.159953895000000, 0.308779820000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 7 coordinates: [ 0.098639160000000, 0.659953895000000, 0.308779820000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 8 coordinates: [ 0.598639160000000, 0.659953895000000, 0.308779820000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 9 coordinates: [ 0.401360840000000, 0.340046105000000, 0.808779820000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.901360840000000, 0.340046105000000, 0.808779820000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 11 coordinates: [ 0.401360840000000, 0.840046105000000, 0.808779820000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 12 coordinates: [ 0.901360840000000, 0.840046105000000, 0.808779820000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 13 coordinates: [ 0.159953895000000, 0.098639160000000, 0.691220180000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.659953895000000, 0.098639160000000, 0.691220180000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 15 coordinates: [ 0.159953895000000, 0.598639160000000, 0.691220180000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 16 coordinates: [ 0.659953895000000, 0.598639160000000, 0.691220180000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 17 coordinates: [ 0.340046105000000, 0.401360840000000, 0.191220180000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.840046105000000, 0.401360840000000, 0.191220180000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 19 coordinates: [ 0.340046105000000, 0.901360840000000, 0.191220180000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 20 coordinates: [ 0.840046105000000, 0.901360840000000, 0.191220180000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 21 coordinates: [ 0.090046105000000, 0.348639160000000, 0.558779820000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 22 coordinates: [ 0.590046105000000, 0.348639160000000, 0.558779820000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 23 coordinates: [ 0.090046105000000, 0.848639160000000, 0.558779820000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 24 coordinates: [ 0.590046105000000, 0.848639160000000, 0.558779820000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 25 coordinates: [ 0.151360840000000, 0.409953895000000, 0.941220180000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.651360840000000, 0.409953895000000, 0.941220180000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 27 coordinates: [ 0.151360840000000, 0.909953895000000, 0.941220180000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 28 coordinates: [ 0.651360840000000, 0.909953895000000, 0.941220180000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 29 coordinates: [ 0.348639160000000, 0.090046105000000, 0.441220180000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 30 coordinates: [ 0.848639160000000, 0.090046105000000, 0.441220180000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 31 coordinates: [ 0.348639160000000, 0.590046105000000, 0.441220180000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 32 coordinates: [ 0.848639160000000, 0.590046105000000, 0.441220180000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 33 coordinates: [ 0.496692625000000, 0.490257545000000, 0.125917200000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 34 coordinates: [ 0.996692625000000, 0.490257545000000, 0.125917200000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 35 coordinates: [ 0.496692625000000, 0.990257545000000, 0.125917200000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 36 coordinates: [ 0.996692625000000, 0.990257545000000, 0.125917200000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 37 coordinates: [ 0.259742455000000, 0.246692625000000, 0.375917200000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 38 coordinates: [ 0.759742455000000, 0.246692625000000, 0.375917200000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 39 coordinates: [ 0.259742455000000, 0.746692625000000, 0.375917200000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 40 coordinates: [ 0.759742455000000, 0.746692625000000, 0.375917200000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 41 coordinates: [ 0.240257545000000, 0.253307375000000, 0.875917200000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 42 coordinates: [ 0.740257545000000, 0.253307375000000, 0.875917200000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 43 coordinates: [ 0.240257545000000, 0.753307375000000, 0.875917200000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 44 coordinates: [ 0.740257545000000, 0.753307375000000, 0.875917200000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 45 coordinates: [ 0.246692625000000, 0.259742455000000, 0.624082800000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 46 coordinates: [ 0.746692625000000, 0.259742455000000, 0.624082800000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 47 coordinates: [ 0.246692625000000, 0.759742455000000, 0.624082800000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 48 coordinates: [ 0.746692625000000, 0.759742455000000, 0.624082800000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 49 coordinates: [ 0.253307375000000, 0.240257545000000, 0.124082800000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 50 coordinates: [ 0.753307375000000, 0.240257545000000, 0.124082800000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 51 coordinates: [ 0.253307375000000, 0.740257545000000, 0.124082800000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 52 coordinates: [ 0.753307375000000, 0.740257545000000, 0.124082800000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 53 coordinates: [ 0.003307375000000, 0.009742455000000, 0.625917200000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 54 coordinates: [ 0.503307375000000, 0.009742455000000, 0.625917200000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 55 coordinates: [ 0.003307375000000, 0.509742455000000, 0.625917200000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 56 coordinates: [ 0.503307375000000, 0.509742455000000, 0.625917200000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 57 coordinates: [ 0.490257545000000, 0.496692625000000, 0.874082800000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 58 coordinates: [ 0.990257545000000, 0.496692625000000, 0.874082800000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 59 coordinates: [ 0.490257545000000, 0.996692625000000, 0.874082800000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 60 coordinates: [ 0.990257545000000, 0.996692625000000, 0.874082800000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 61 coordinates: [ 0.009742455000000, 0.003307375000000, 0.374082800000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 62 coordinates: [ 0.509742455000000, 0.003307375000000, 0.374082800000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 63 coordinates: [ 0.009742455000000, 0.503307375000000, 0.374082800000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 64 coordinates: [ 0.509742455000000, 0.503307375000000, 0.374082800000000 ] mass: 30.973762 reduced_to: 61 - symbol: Zn # 65 coordinates: [ 0.076987205000000, 0.317976130000000, 0.050520490000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 66 coordinates: [ 0.576987205000000, 0.317976130000000, 0.050520490000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 67 coordinates: [ 0.076987205000000, 0.817976130000000, 0.050520490000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 68 coordinates: [ 0.576987205000000, 0.817976130000000, 0.050520490000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 69 coordinates: [ 0.432023870000000, 0.326987205000000, 0.300520490000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 70 coordinates: [ 0.932023870000000, 0.326987205000000, 0.300520490000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 71 coordinates: [ 0.432023870000000, 0.826987205000000, 0.300520490000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 72 coordinates: [ 0.932023870000000, 0.826987205000000, 0.300520490000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 73 coordinates: [ 0.067976130000000, 0.173012795000000, 0.800520490000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 74 coordinates: [ 0.567976130000000, 0.173012795000000, 0.800520490000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 75 coordinates: [ 0.067976130000000, 0.673012795000000, 0.800520490000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 76 coordinates: [ 0.567976130000000, 0.673012795000000, 0.800520490000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 77 coordinates: [ 0.326987205000000, 0.432023870000000, 0.699479510000000 ] mass: 65.380000 reduced_to: 77 - symbol: Zn # 78 coordinates: [ 0.826987205000000, 0.432023870000000, 0.699479510000000 ] mass: 65.380000 reduced_to: 77 - symbol: Zn # 79 coordinates: [ 0.326987205000000, 0.932023870000000, 0.699479510000000 ] mass: 65.380000 reduced_to: 77 - symbol: Zn # 80 coordinates: [ 0.826987205000000, 0.932023870000000, 0.699479510000000 ] mass: 65.380000 reduced_to: 77 - symbol: Zn # 81 coordinates: [ 0.173012795000000, 0.067976130000000, 0.199479510000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 82 coordinates: [ 0.673012795000000, 0.067976130000000, 0.199479510000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 83 coordinates: [ 0.173012795000000, 0.567976130000000, 0.199479510000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 84 coordinates: [ 0.673012795000000, 0.567976130000000, 0.199479510000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 85 coordinates: [ 0.423012795000000, 0.182023870000000, 0.550520490000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 86 coordinates: [ 0.923012795000000, 0.182023870000000, 0.550520490000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 87 coordinates: [ 0.423012795000000, 0.682023870000000, 0.550520490000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 88 coordinates: [ 0.923012795000000, 0.682023870000000, 0.550520490000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 89 coordinates: [ 0.317976130000000, 0.076987205000000, 0.949479510000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 90 coordinates: [ 0.817976130000000, 0.076987205000000, 0.949479510000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 91 coordinates: [ 0.317976130000000, 0.576987205000000, 0.949479510000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 92 coordinates: [ 0.817976130000000, 0.576987205000000, 0.949479510000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 93 coordinates: [ 0.182023870000000, 0.423012795000000, 0.449479510000000 ] mass: 65.380000 reduced_to: 93 - symbol: Zn # 94 coordinates: [ 0.682023870000000, 0.423012795000000, 0.449479510000000 ] mass: 65.380000 reduced_to: 93 - symbol: Zn # 95 coordinates: [ 0.182023870000000, 0.923012795000000, 0.449479510000000 ] mass: 65.380000 reduced_to: 93 - symbol: Zn # 96 coordinates: [ 0.682023870000000, 0.923012795000000, 0.449479510000000 ] mass: 65.380000 reduced_to: 93born_effective_charge:- # 1 (P) - [ -0.569850970000000, -0.544513380000000, -0.237154500000000 ] - [ -0.479384460000000, -0.504153030000000, -0.200590210000000 ] - [ 0.106809580000000, 0.053438260000000, -0.605767110000000 ]- # 2 (P) - [ -0.504153030000000, 0.479384460000000, 0.200590210000000 ] - [ 0.544513380000000, -0.569850970000000, -0.237154500000000 ] - [ -0.053438260000000, 0.106809580000000, -0.605767110000000 ]- # 3 (P) - [ -0.504153030000000, 0.479384460000000, -0.200590210000000 ] - [ 0.544513380000000, -0.569850970000000, 0.237154500000000 ] - [ 0.053438260000000, -0.106809580000000, -0.605767110000000 ]- # 4 (P) - [ -0.569850970000000, 0.544513380000000, 0.237154500000000 ] - [ 0.479384460000000, -0.504153030000000, -0.200590210000000 ] - [ -0.106809580000000, 0.053438260000000, -0.605767110000000 ]- # 5 (P) - [ -0.569850970000000, 0.544513380000000, -0.237154500000000 ] - [ 0.479384460000000, -0.504153030000000, 0.200590210000000 ] - [ 0.106809580000000, -0.053438260000000, -0.605767110000000 ]- # 6 (P) - [ -0.569850970000000, -0.544513380000000, 0.237154500000000 ] - [ -0.479384460000000, -0.504153030000000, 0.200590210000000 ] - [ -0.106809580000000, -0.053438260000000, -0.605767110000000 ]- # 7 (P) - [ -0.504153030000000, -0.479384460000000, 0.200590210000000 ] - [ -0.544513380000000, -0.569850970000000, 0.237154500000000 ] - [ -0.053438260000000, -0.106809580000000, -0.605767110000000 ]- # 8 (P) - [ -0.504153030000000, -0.479384460000000, -0.200590210000000 ] - [ -0.544513380000000, -0.569850970000000, -0.237154500000000 ] - [ 0.053438260000000, 0.106809580000000, -0.605767110000000 ]- # 9 (P) - [ -0.902149310000000, 0.255473800000000, 0.060195120000000 ] - [ -0.024905100000000, -0.607542080000000, -0.271849080000000 ] - [ -0.289668580000000, -0.335993980000000, -0.850459630000000 ]- # 10 (P) - [ -0.607542080000000, 0.024905100000000, 0.271849080000000 ] - [ -0.255473800000000, -0.902149310000000, 0.060195120000000 ] - [ 0.335993980000000, -0.289668580000000, -0.850459630000000 ]- # 11 (P) - [ -0.607542080000000, 0.024905100000000, -0.271849080000000 ] - [ -0.255473800000000, -0.902149310000000, -0.060195120000000 ] - [ -0.335993980000000, 0.289668580000000, -0.850459630000000 ]- # 12 (P) - [ -0.902149310000000, -0.255473800000000, -0.060195120000000 ] - [ 0.024905100000000, -0.607542080000000, -0.271849080000000 ] - [ 0.289668580000000, -0.335993980000000, -0.850459630000000 ]- # 13 (P) - [ -0.902149310000000, -0.255473800000000, 0.060195120000000 ] - [ 0.024905100000000, -0.607542080000000, 0.271849080000000 ] - [ -0.289668580000000, 0.335993980000000, -0.850459630000000 ]- # 14 (P) - [ -0.902149310000000, 0.255473800000000, -0.060195120000000 ] - [ -0.024905100000000, -0.607542080000000, 0.271849080000000 ] - [ 0.289668580000000, 0.335993980000000, -0.850459630000000 ]- # 15 (P) - [ -0.607542080000000, -0.024905100000000, 0.271849080000000 ] - [ 0.255473800000000, -0.902149310000000, -0.060195120000000 ] - [ 0.335993980000000, 0.289668580000000, -0.850459630000000 ]- # 16 (P) - [ -0.607542080000000, -0.024905100000000, -0.271849080000000 ] - [ 0.255473800000000, -0.902149310000000, 0.060195120000000 ] - [ -0.335993980000000, -0.289668580000000, -0.850459630000000 ]- # 17 (Zn) - [ 1.489351130000000, 0.012009490000000, -0.183762390000000 ] - [ 0.144090760000000, 1.094344260000000, -0.079522780000000 ] - [ -0.199903710000000, -0.332693430000000, 1.456226730000000 ]- # 18 (Zn) - [ 1.094344260000000, -0.144090760000000, 0.079522780000000 ] - [ -0.012009490000000, 1.489351130000000, -0.183762390000000 ] - [ 0.332693430000000, -0.199903710000000, 1.456226730000000 ]- # 19 (Zn) - [ 1.094344260000000, -0.144090760000000, -0.079522780000000 ] - [ -0.012009490000000, 1.489351130000000, 0.183762390000000 ] - [ -0.332693430000000, 0.199903710000000, 1.456226730000000 ]- # 20 (Zn) - [ 1.489351130000000, -0.012009490000000, 0.183762390000000 ] - [ -0.144090760000000, 1.094344260000000, -0.079522780000000 ] - [ 0.199903710000000, -0.332693430000000, 1.456226730000000 ]- # 21 (Zn) - [ 1.489351130000000, -0.012009490000000, -0.183762390000000 ] - [ -0.144090760000000, 1.094344260000000, 0.079522780000000 ] - [ -0.199903710000000, 0.332693430000000, 1.456226730000000 ]- # 22 (Zn) - [ 1.489351130000000, 0.012009490000000, 0.183762390000000 ] - [ 0.144090760000000, 1.094344260000000, 0.079522780000000 ] - [ 0.199903710000000, 0.332693430000000, 1.456226730000000 ]- # 23 (Zn) - [ 1.094344260000000, 0.144090760000000, 0.079522780000000 ] - [ 0.012009490000000, 1.489351130000000, 0.183762390000000 ] - [ 0.332693430000000, 0.199903710000000, 1.456226730000000 ]- # 24 (Zn) - 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