# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1d439433-0add-4334-bafd-7906bd6e7e6a/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 MnSi(CuS2)2 / Pmn2_1 (31) / materials id 12023](https://mdr.nims.go.jp/datasets/41239f2f-31f5-41b4-9854-a2481406c82b) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pmn2_1" number: 31 Hall_symbol: "P 2ac -2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.308189480000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.160522300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.924305680000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.500000000000000, 0.665186460000000, 0.325900790000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.000000000000000, 0.334813540000000, 0.825900790000000 ] mass: 28.085500 - symbol: S # 3 coordinates: [ 0.500000000000000, 0.655485200000000, 0.958278050000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.000000000000000, 0.344514800000000, 0.458278050000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.252933490000000, 0.831219190000000, 0.442108540000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.247066510000000, 0.168780810000000, 0.942108540000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.000000000000000, 0.658157370000000, 0.975378440000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.500000000000000, 0.341842630000000, 0.475378440000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.747066510000000, 0.831219190000000, 0.442108540000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.752933490000000, 0.168780810000000, 0.942108540000000 ] mass: 32.065000 - symbol: Mn # 11 coordinates: [ 0.000000000000000, 0.676970960000000, 0.343751270000000 ] mass: 54.938045 - symbol: Mn # 12 coordinates: [ 0.500000000000000, 0.323029040000000, 0.843751270000000 ] mass: 54.938045 - symbol: Cu # 13 coordinates: [ 0.747095820000000, 0.179250560000000, 0.318787180000000 ] mass: 63.546000 - symbol: Cu # 14 coordinates: [ 0.752904180000000, 0.820749440000000, 0.818787180000000 ] mass: 63.546000 - symbol: Cu # 15 coordinates: [ 0.252904180000000, 0.179250560000000, 0.318787180000000 ] mass: 63.546000 - symbol: Cu # 16 coordinates: [ 0.247095820000000, 0.820749440000000, 0.818787180000000 ] mass: 63.546000 reciprocal_lattice: # without 2pi - [ 0.136832795966314, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.162323899062909, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.168796151652998 ] # c*unit_cell: lattice: - [ 7.308189480000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.160522300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.924305680000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.500000000000000, 0.665186460000000, 0.325900790000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.000000000000000, 0.334813540000000, 0.825900790000000 ] mass: 28.085500 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.500000000000000, 0.655485200000000, 0.958278050000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.000000000000000, 0.344514800000000, 0.458278050000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.252933490000000, 0.831219190000000, 0.442108540000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.247066510000000, 0.168780810000000, 0.942108540000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.000000000000000, 0.658157370000000, 0.975378440000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.500000000000000, 0.341842630000000, 0.475378440000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.747066510000000, 0.831219190000000, 0.442108540000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.752933490000000, 0.168780810000000, 0.942108540000000 ] mass: 32.065000 reduced_to: 10 - symbol: Mn # 11 coordinates: [ 0.000000000000000, 0.676970960000000, 0.343751270000000 ] mass: 54.938045 reduced_to: 11 - symbol: Mn # 12 coordinates: [ 0.500000000000000, 0.323029040000000, 0.843751270000000 ] mass: 54.938045 reduced_to: 12 - symbol: Cu # 13 coordinates: [ 0.747095820000000, 0.179250560000000, 0.318787180000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.752904180000000, 0.820749440000000, 0.818787180000000 ] mass: 63.546000 reduced_to: 14 - symbol: Cu # 15 coordinates: [ 0.252904180000000, 0.179250560000000, 0.318787180000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.247095820000000, 0.820749440000000, 0.818787180000000 ] mass: 63.546000 reduced_to: 16supercell: lattice: - [ 14.616378960000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.321044600000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.848611360000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.250000000000000, 0.332593230000000, 0.162950395000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.750000000000000, 0.332593230000000, 0.162950395000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.250000000000000, 0.832593230000000, 0.162950395000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.750000000000000, 0.832593230000000, 0.162950395000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.250000000000000, 0.332593230000000, 0.662950395000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 6 coordinates: [ 0.750000000000000, 0.332593230000000, 0.662950395000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 7 coordinates: [ 0.250000000000000, 0.832593230000000, 0.662950395000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 8 coordinates: [ 0.750000000000000, 0.832593230000000, 0.662950395000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 9 coordinates: [ 0.000000000000000, 0.167406770000000, 0.412950395000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.500000000000000, 0.167406770000000, 0.412950395000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 11 coordinates: [ 0.000000000000000, 0.667406770000000, 0.412950395000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 12 coordinates: [ 0.500000000000000, 0.667406770000000, 0.412950395000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 13 coordinates: [ 0.000000000000000, 0.167406770000000, 0.912950395000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 14 coordinates: [ 0.500000000000000, 0.167406770000000, 0.912950395000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 15 coordinates: [ 0.000000000000000, 0.667406770000000, 0.912950395000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 16 coordinates: [ 0.500000000000000, 0.667406770000000, 0.912950395000000 ] mass: 28.085500 reduced_to: 9 - symbol: S # 17 coordinates: [ 0.250000000000000, 0.327742600000000, 0.479139025000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.750000000000000, 0.327742600000000, 0.479139025000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 19 coordinates: [ 0.250000000000000, 0.827742600000000, 0.479139025000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 20 coordinates: [ 0.750000000000000, 0.827742600000000, 0.479139025000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 21 coordinates: [ 0.250000000000000, 0.327742600000000, 0.979139025000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 22 coordinates: [ 0.750000000000000, 0.327742600000000, 0.979139025000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 23 coordinates: [ 0.250000000000000, 0.827742600000000, 0.979139025000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 24 coordinates: [ 0.750000000000000, 0.827742600000000, 0.979139025000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 25 coordinates: [ 0.000000000000000, 0.172257400000000, 0.229139025000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.500000000000000, 0.172257400000000, 0.229139025000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.000000000000000, 0.672257400000000, 0.229139025000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 28 coordinates: [ 0.500000000000000, 0.672257400000000, 0.229139025000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 29 coordinates: [ 0.000000000000000, 0.172257400000000, 0.729139025000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 30 coordinates: [ 0.500000000000000, 0.172257400000000, 0.729139025000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 31 coordinates: [ 0.000000000000000, 0.672257400000000, 0.729139025000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 32 coordinates: [ 0.500000000000000, 0.672257400000000, 0.729139025000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 33 coordinates: [ 0.126466745000000, 0.415609595000000, 0.221054270000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.626466745000000, 0.415609595000000, 0.221054270000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.126466745000000, 0.915609595000000, 0.221054270000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 36 coordinates: [ 0.626466745000000, 0.915609595000000, 0.221054270000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 37 coordinates: [ 0.126466745000000, 0.415609595000000, 0.721054270000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 38 coordinates: [ 0.626466745000000, 0.415609595000000, 0.721054270000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 39 coordinates: [ 0.126466745000000, 0.915609595000000, 0.721054270000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 40 coordinates: [ 0.626466745000000, 0.915609595000000, 0.721054270000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 41 coordinates: [ 0.123533255000000, 0.084390405000000, 0.471054270000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.623533255000000, 0.084390405000000, 0.471054270000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.123533255000000, 0.584390405000000, 0.471054270000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 44 coordinates: [ 0.623533255000000, 0.584390405000000, 0.471054270000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 45 coordinates: [ 0.123533255000000, 0.084390405000000, 0.971054270000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 46 coordinates: [ 0.623533255000000, 0.084390405000000, 0.971054270000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 47 coordinates: [ 0.123533255000000, 0.584390405000000, 0.971054270000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 48 coordinates: [ 0.623533255000000, 0.584390405000000, 0.971054270000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 49 coordinates: [ 0.000000000000000, 0.329078685000000, 0.487689220000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.500000000000000, 0.329078685000000, 0.487689220000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.000000000000000, 0.829078685000000, 0.487689220000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.500000000000000, 0.829078685000000, 0.487689220000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.000000000000000, 0.329078685000000, 0.987689220000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 54 coordinates: [ 0.500000000000000, 0.329078685000000, 0.987689220000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 55 coordinates: [ 0.000000000000000, 0.829078685000000, 0.987689220000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 56 coordinates: [ 0.500000000000000, 0.829078685000000, 0.987689220000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 57 coordinates: [ 0.250000000000000, 0.170921315000000, 0.237689220000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.750000000000000, 0.170921315000000, 0.237689220000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.250000000000000, 0.670921315000000, 0.237689220000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.750000000000000, 0.670921315000000, 0.237689220000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.250000000000000, 0.170921315000000, 0.737689220000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 62 coordinates: [ 0.750000000000000, 0.170921315000000, 0.737689220000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 63 coordinates: [ 0.250000000000000, 0.670921315000000, 0.737689220000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 64 coordinates: [ 0.750000000000000, 0.670921315000000, 0.737689220000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 65 coordinates: [ 0.373533255000000, 0.415609595000000, 0.221054270000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.873533255000000, 0.415609595000000, 0.221054270000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.373533255000000, 0.915609595000000, 0.221054270000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.873533255000000, 0.915609595000000, 0.221054270000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.373533255000000, 0.415609595000000, 0.721054270000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 70 coordinates: [ 0.873533255000000, 0.415609595000000, 0.721054270000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 71 coordinates: [ 0.373533255000000, 0.915609595000000, 0.721054270000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 72 coordinates: [ 0.873533255000000, 0.915609595000000, 0.721054270000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 73 coordinates: [ 0.376466745000000, 0.084390405000000, 0.471054270000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.876466745000000, 0.084390405000000, 0.471054270000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.376466745000000, 0.584390405000000, 0.471054270000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.876466745000000, 0.584390405000000, 0.471054270000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.376466745000000, 0.084390405000000, 0.971054270000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 78 coordinates: [ 0.876466745000000, 0.084390405000000, 0.971054270000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 79 coordinates: [ 0.376466745000000, 0.584390405000000, 0.971054270000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 80 coordinates: [ 0.876466745000000, 0.584390405000000, 0.971054270000000 ] mass: 32.065000 reduced_to: 73 - symbol: Mn # 81 coordinates: [ 0.000000000000000, 0.338485480000000, 0.171875635000000 ] mass: 54.938045 reduced_to: 81 - symbol: Mn # 82 coordinates: [ 0.500000000000000, 0.338485480000000, 0.171875635000000 ] mass: 54.938045 reduced_to: 81 - symbol: Mn # 83 coordinates: [ 0.000000000000000, 0.838485480000000, 0.171875635000000 ] mass: 54.938045 reduced_to: 81 - symbol: Mn # 84 coordinates: [ 0.500000000000000, 0.838485480000000, 0.171875635000000 ] mass: 54.938045 reduced_to: 81 - symbol: Mn # 85 coordinates: [ 0.000000000000000, 0.338485480000000, 0.671875635000000 ] mass: 54.938045 reduced_to: 81 - symbol: Mn # 86 coordinates: [ 0.500000000000000, 0.338485480000000, 0.671875635000000 ] mass: 54.938045 reduced_to: 81 - symbol: Mn # 87 coordinates: [ 0.000000000000000, 0.838485480000000, 0.671875635000000 ] mass: 54.938045 reduced_to: 81 - symbol: Mn # 88 coordinates: [ 0.500000000000000, 0.838485480000000, 0.671875635000000 ] mass: 54.938045 reduced_to: 81 - symbol: Mn # 89 coordinates: [ 0.250000000000000, 0.161514520000000, 0.421875635000000 ] mass: 54.938045 reduced_to: 89 - symbol: Mn # 90 coordinates: [ 0.750000000000000, 0.161514520000000, 0.421875635000000 ] mass: 54.938045 reduced_to: 89 - symbol: Mn # 91 coordinates: [ 0.250000000000000, 0.661514520000000, 0.421875635000000 ] mass: 54.938045 reduced_to: 89 - symbol: Mn # 92 coordinates: [ 0.750000000000000, 0.661514520000000, 0.421875635000000 ] mass: 54.938045 reduced_to: 89 - symbol: Mn # 93 coordinates: [ 0.250000000000000, 0.161514520000000, 0.921875635000000 ] mass: 54.938045 reduced_to: 89 - symbol: Mn # 94 coordinates: [ 0.750000000000000, 0.161514520000000, 0.921875635000000 ] mass: 54.938045 reduced_to: 89 - symbol: Mn # 95 coordinates: [ 0.250000000000000, 0.661514520000000, 0.921875635000000 ] mass: 54.938045 reduced_to: 89 - symbol: Mn # 96 coordinates: [ 0.750000000000000, 0.661514520000000, 0.921875635000000 ] mass: 54.938045 reduced_to: 89 - symbol: Cu # 97 coordinates: [ 0.373547910000000, 0.089625280000000, 0.159393590000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 98 coordinates: [ 0.873547910000000, 0.089625280000000, 0.159393590000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 99 coordinates: [ 0.373547910000000, 0.589625280000000, 0.159393590000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 100 coordinates: [ 0.873547910000000, 0.589625280000000, 0.159393590000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 101 coordinates: [ 0.373547910000000, 0.089625280000000, 0.659393590000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 102 coordinates: [ 0.873547910000000, 0.089625280000000, 0.659393590000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 103 coordinates: [ 0.373547910000000, 0.589625280000000, 0.659393590000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 104 coordinates: [ 0.873547910000000, 0.589625280000000, 0.659393590000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 105 coordinates: [ 0.376452090000000, 0.410374720000000, 0.409393590000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 106 coordinates: [ 0.876452090000000, 0.410374720000000, 0.409393590000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 107 coordinates: [ 0.376452090000000, 0.910374720000000, 0.409393590000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 108 coordinates: [ 0.876452090000000, 0.910374720000000, 0.409393590000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 109 coordinates: [ 0.376452090000000, 0.410374720000000, 0.909393590000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 110 coordinates: [ 0.876452090000000, 0.410374720000000, 0.909393590000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 111 coordinates: [ 0.376452090000000, 0.910374720000000, 0.909393590000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 112 coordinates: [ 0.876452090000000, 0.910374720000000, 0.909393590000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 113 coordinates: [ 0.126452090000000, 0.089625280000000, 0.159393590000000 ] mass: 63.546000 reduced_to: 113 - symbol: Cu # 114 coordinates: [ 0.626452090000000, 0.089625280000000, 0.159393590000000 ] mass: 63.546000 reduced_to: 113 - symbol: Cu # 115 coordinates: [ 0.126452090000000, 0.589625280000000, 0.159393590000000 ] mass: 63.546000 reduced_to: 113 - symbol: Cu # 116 coordinates: [ 0.626452090000000, 0.589625280000000, 0.159393590000000 ] mass: 63.546000 reduced_to: 113 - symbol: Cu # 117 coordinates: [ 0.126452090000000, 0.089625280000000, 0.659393590000000 ] mass: 63.546000 reduced_to: 113 - symbol: Cu # 118 coordinates: [ 0.626452090000000, 0.089625280000000, 0.659393590000000 ] mass: 63.546000 reduced_to: 113 - symbol: Cu # 119 coordinates: [ 0.126452090000000, 0.589625280000000, 0.659393590000000 ] mass: 63.546000 reduced_to: 113 - symbol: Cu # 120 coordinates: [ 0.626452090000000, 0.589625280000000, 0.659393590000000 ] mass: 63.546000 reduced_to: 113 - symbol: Cu # 121 coordinates: [ 0.123547910000000, 0.410374720000000, 0.409393590000000 ] mass: 63.546000 reduced_to: 121 - symbol: Cu # 122 coordinates: [ 0.623547910000000, 0.410374720000000, 0.409393590000000 ] mass: 63.546000 reduced_to: 121 - symbol: Cu # 123 coordinates: [ 0.123547910000000, 0.910374720000000, 0.409393590000000 ] mass: 63.546000 reduced_to: 121 - symbol: Cu # 124 coordinates: [ 0.623547910000000, 0.910374720000000, 0.409393590000000 ] mass: 63.546000 reduced_to: 121 - 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