# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/90b6309a-f53e-4755-980d-5f4d8068c921/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 Na3Cu5O4 / P2_1/c (14) / materials id 759535](https://mdr.nims.go.jp/datasets/36caa31b-c999-4e91-a9d6-c2f1a664b6ec) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.564403110000001, 0.000000000000000, 0.003478840000000 ] # a - [ 0.000000000000000, 6.710003830000000, 0.000000000000000 ] # b - [ -3.883818280000000, 0.000000000000000, 12.268215970000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.907025830000000, 0.351773920000000, 0.412669840000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.656232710000000, 0.072710210000000, 0.099985010000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.737852780000000, 0.734107350000000, 0.423243110000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.907025830000000, 0.148226080000000, 0.912669840000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.656232710000000, 0.427289790000000, 0.599985010000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.737852780000000, 0.765892650000000, 0.923243110000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.262147220000000, 0.234107350000000, 0.076756890000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.343767290000000, 0.572710210000000, 0.400014990000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.092974170000000, 0.851773920000000, 0.087330160000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.262147220000000, 0.265892650000000, 0.576756890000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.343767290000000, 0.927289790000000, 0.900014990000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.092974170000000, 0.648226080000000, 0.587330160000000 ] mass: 22.989769 - symbol: Cu # 13 coordinates: [ 0.948798160000000, 0.430745860000000, 0.095154390000000 ] mass: 63.546000 - symbol: Cu # 14 coordinates: [ 0.931564170000000, 0.677524530000000, 0.253826680000000 ] mass: 63.546000 - symbol: Cu # 15 coordinates: [ 0.948798160000000, 0.069254140000000, 0.595154390000000 ] mass: 63.546000 - symbol: Cu # 16 coordinates: [ 0.685773740000000, 0.531199820000000, 0.111239820000000 ] mass: 63.546000 - symbol: Cu # 17 coordinates: [ 0.931564170000000, 0.822475470000000, 0.753826680000000 ] mass: 63.546000 - symbol: Cu # 18 coordinates: [ 0.562004640000000, 0.414617510000000, 0.264823530000000 ] mass: 63.546000 - symbol: Cu # 19 coordinates: [ 0.685773740000000, 0.968800180000000, 0.611239820000000 ] mass: 63.546000 - symbol: Cu # 20 coordinates: [ 0.412707350000000, 0.652143960000000, 0.094400140000000 ] mass: 63.546000 - symbol: Cu # 21 coordinates: [ 0.587292650000000, 0.152143960000000, 0.405599860000000 ] mass: 63.546000 - symbol: Cu # 22 coordinates: [ 0.437995360000000, 0.914617510000000, 0.235176470000000 ] mass: 63.546000 - symbol: Cu # 23 coordinates: [ 0.562004640000000, 0.085382490000000, 0.764823530000000 ] mass: 63.546000 - symbol: Cu # 24 coordinates: [ 0.412707350000000, 0.847856040000000, 0.594400140000000 ] mass: 63.546000 - symbol: Cu # 25 coordinates: [ 0.587292650000000, 0.347856040000000, 0.905599860000000 ] mass: 63.546000 - symbol: Cu # 26 coordinates: [ 0.314226260000000, 0.031199820000000, 0.388760180000000 ] mass: 63.546000 - symbol: Cu # 27 coordinates: [ 0.437995360000000, 0.585382490000000, 0.735176470000000 ] mass: 63.546000 - symbol: Cu # 28 coordinates: [ 0.068435830000000, 0.177524530000000, 0.246173320000000 ] mass: 63.546000 - symbol: Cu # 29 coordinates: [ 0.314226260000000, 0.468800180000000, 0.888760180000000 ] mass: 63.546000 - symbol: Cu # 30 coordinates: [ 0.051201840000000, 0.930745860000000, 0.404845610000000 ] mass: 63.546000 - symbol: Cu # 31 coordinates: [ 0.068435830000000, 0.322475470000000, 0.746173320000000 ] mass: 63.546000 - symbol: Cu # 32 coordinates: [ 0.051201840000000, 0.569254140000000, 0.904845610000000 ] mass: 63.546000 - symbol: O # 33 coordinates: [ 0.011101970000000, 0.172584090000000, 0.099199920000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.864747290000000, 0.683281860000000, 0.103971840000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.011101970000000, 0.327415910000000, 0.599199920000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.864747290000000, 0.816718140000000, 0.603971840000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.500362480000000, 0.394730920000000, 0.116262400000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.627992480000000, 0.420157360000000, 0.413399220000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.372007520000000, 0.920157360000000, 0.086600780000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.499637520000000, 0.894730920000000, 0.383737600000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.500362480000000, 0.105269080000000, 0.616262400000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.627992480000000, 0.079842640000000, 0.913399220000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.372007520000000, 0.579842640000000, 0.586600780000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.499637520000000, 0.605269080000000, 0.883737600000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.135252710000000, 0.183281860000000, 0.396028160000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.988898030000000, 0.672584090000000, 0.400800080000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.135252710000000, 0.316718140000000, 0.896028160000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.988898030000000, 0.827415910000000, 0.900800080000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.116747356637402, 0.000000000000000, 0.036959368742676 ] # a* - [ 0.000000000000000, 0.149031211506775, 0.000000000000000 ] # b* - [ -0.000033105495955, 0.000000000000000, 0.081500963686544 ] # c*unit_cell: lattice: - [ 8.564403110000001, 0.000000000000000, 0.003478840000000 ] # a - [ 0.000000000000000, 6.710003830000000, 0.000000000000000 ] # b - [ -3.883818280000000, 0.000000000000000, 12.268215970000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.907025830000000, 0.351773920000000, 0.412669840000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.656232710000000, 0.072710210000000, 0.099985010000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.737852780000000, 0.734107350000000, 0.423243110000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.907025830000000, 0.148226080000000, 0.912669840000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.656232710000000, 0.427289790000000, 0.599985010000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.737852780000000, 0.765892650000000, 0.923243110000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.262147220000000, 0.234107350000000, 0.076756890000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.343767290000000, 0.572710210000000, 0.400014990000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.092974170000000, 0.851773920000000, 0.087330160000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.262147220000000, 0.265892650000000, 0.576756890000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.343767290000000, 0.927289790000000, 0.900014990000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.092974170000000, 0.648226080000000, 0.587330160000000 ] mass: 22.989769 reduced_to: 12 - symbol: Cu # 13 coordinates: [ 0.948798160000000, 0.430745860000000, 0.095154390000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.931564170000000, 0.677524530000000, 0.253826680000000 ] mass: 63.546000 reduced_to: 14 - symbol: Cu # 15 coordinates: [ 0.948798160000000, 0.069254140000000, 0.595154390000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.685773740000000, 0.531199820000000, 0.111239820000000 ] mass: 63.546000 reduced_to: 16 - symbol: Cu # 17 coordinates: [ 0.931564170000000, 0.822475470000000, 0.753826680000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.562004640000000, 0.414617510000000, 0.264823530000000 ] mass: 63.546000 reduced_to: 18 - symbol: Cu # 19 coordinates: [ 0.685773740000000, 0.968800180000000, 0.611239820000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 20 coordinates: [ 0.412707350000000, 0.652143960000000, 0.094400140000000 ] mass: 63.546000 reduced_to: 20 - symbol: Cu # 21 coordinates: [ 0.587292650000000, 0.152143960000000, 0.405599860000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 22 coordinates: [ 0.437995360000000, 0.914617510000000, 0.235176470000000 ] mass: 63.546000 reduced_to: 22 - symbol: Cu # 23 coordinates: [ 0.562004640000000, 0.085382490000000, 0.764823530000000 ] mass: 63.546000 reduced_to: 23 - symbol: Cu # 24 coordinates: [ 0.412707350000000, 0.847856040000000, 0.594400140000000 ] mass: 63.546000 reduced_to: 24 - symbol: Cu # 25 coordinates: [ 0.587292650000000, 0.347856040000000, 0.905599860000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 26 coordinates: [ 0.314226260000000, 0.031199820000000, 0.388760180000000 ] mass: 63.546000 reduced_to: 26 - symbol: Cu # 27 coordinates: [ 0.437995360000000, 0.585382490000000, 0.735176470000000 ] mass: 63.546000 reduced_to: 27 - symbol: Cu # 28 coordinates: [ 0.068435830000000, 0.177524530000000, 0.246173320000000 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 29 coordinates: [ 0.314226260000000, 0.468800180000000, 0.888760180000000 ] mass: 63.546000 reduced_to: 29 - symbol: Cu # 30 coordinates: [ 0.051201840000000, 0.930745860000000, 0.404845610000000 ] mass: 63.546000 reduced_to: 30 - symbol: Cu # 31 coordinates: [ 0.068435830000000, 0.322475470000000, 0.746173320000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 32 coordinates: [ 0.051201840000000, 0.569254140000000, 0.904845610000000 ] mass: 63.546000 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.011101970000000, 0.172584090000000, 0.099199920000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.864747290000000, 0.683281860000000, 0.103971840000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.011101970000000, 0.327415910000000, 0.599199920000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.864747290000000, 0.816718140000000, 0.603971840000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.500362480000000, 0.394730920000000, 0.116262400000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.627992480000000, 0.420157360000000, 0.413399220000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.372007520000000, 0.920157360000000, 0.086600780000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.499637520000000, 0.894730920000000, 0.383737600000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.500362480000000, 0.105269080000000, 0.616262400000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.627992480000000, 0.079842640000000, 0.913399220000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.372007520000000, 0.579842640000000, 0.586600780000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.499637520000000, 0.605269080000000, 0.883737600000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.135252710000000, 0.183281860000000, 0.396028160000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.988898030000000, 0.672584090000000, 0.400800080000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.135252710000000, 0.316718140000000, 0.896028160000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.988898030000000, 0.827415910000000, 0.900800080000000 ] mass: 15.999400 reduced_to: 48supercell: lattice: - [ 8.564403110000001, 0.000000000000000, 0.003478840000000 ] # a - [ 0.000000000000000, 13.420007660000000, 0.000000000000000 ] # b - [ -3.883818280000000, 0.000000000000000, 12.268215970000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.907025830000000, 0.175886960000000, 0.412669840000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.907025830000000, 0.675886960000000, 0.412669840000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.656232710000000, 0.036355105000000, 0.099985010000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.656232710000000, 0.536355105000000, 0.099985010000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.737852780000000, 0.367053675000000, 0.423243110000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.737852780000000, 0.867053675000000, 0.423243110000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.907025830000000, 0.074113040000000, 0.912669840000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.907025830000000, 0.574113040000000, 0.912669840000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.656232710000000, 0.213644895000000, 0.599985010000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.656232710000000, 0.713644895000000, 0.599985010000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.737852780000000, 0.382946325000000, 0.923243110000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.737852780000000, 0.882946325000000, 0.923243110000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 13 coordinates: [ 0.262147220000000, 0.117053675000000, 0.076756890000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.262147220000000, 0.617053675000000, 0.076756890000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.343767290000000, 0.286355105000000, 0.400014990000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.343767290000000, 0.786355105000000, 0.400014990000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 17 coordinates: [ 0.092974170000000, 0.425886960000000, 0.087330160000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.092974170000000, 0.925886960000000, 0.087330160000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.262147220000000, 0.132946325000000, 0.576756890000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.262147220000000, 0.632946325000000, 0.576756890000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 21 coordinates: [ 0.343767290000000, 0.463644895000000, 0.900014990000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.343767290000000, 0.963644895000000, 0.900014990000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.092974170000000, 0.324113040000000, 0.587330160000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.092974170000000, 0.824113040000000, 0.587330160000000 ] mass: 22.989769 reduced_to: 23 - symbol: Cu # 25 coordinates: [ 0.948798160000000, 0.215372930000000, 0.095154390000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 26 coordinates: [ 0.948798160000000, 0.715372930000000, 0.095154390000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 27 coordinates: [ 0.931564170000000, 0.338762265000000, 0.253826680000000 ] mass: 63.546000 reduced_to: 27 - symbol: Cu # 28 coordinates: [ 0.931564170000000, 0.838762265000000, 0.253826680000000 ] mass: 63.546000 reduced_to: 27 - symbol: Cu # 29 coordinates: [ 0.948798160000000, 0.034627070000000, 0.595154390000000 ] mass: 63.546000 reduced_to: 29 - symbol: Cu # 30 coordinates: [ 0.948798160000000, 0.534627070000000, 0.595154390000000 ] mass: 63.546000 reduced_to: 29 - symbol: Cu # 31 coordinates: [ 0.685773740000000, 0.265599910000000, 0.111239820000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 32 coordinates: [ 0.685773740000000, 0.765599910000000, 0.111239820000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 33 coordinates: [ 0.931564170000000, 0.411237735000000, 0.753826680000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 34 coordinates: [ 0.931564170000000, 0.911237735000000, 0.753826680000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 35 coordinates: [ 0.562004640000000, 0.207308755000000, 0.264823530000000 ] mass: 63.546000 reduced_to: 35 - symbol: Cu # 36 coordinates: [ 0.562004640000000, 0.707308755000000, 0.264823530000000 ] mass: 63.546000 reduced_to: 35 - symbol: Cu # 37 coordinates: [ 0.685773740000000, 0.484400090000000, 0.611239820000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 38 coordinates: [ 0.685773740000000, 0.984400090000000, 0.611239820000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 39 coordinates: [ 0.412707350000000, 0.326071980000000, 0.094400140000000 ] mass: 63.546000 reduced_to: 39 - symbol: Cu # 40 coordinates: [ 0.412707350000000, 0.826071980000000, 0.094400140000000 ] mass: 63.546000 reduced_to: 39 - symbol: Cu # 41 coordinates: [ 0.587292650000000, 0.076071980000000, 0.405599860000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 42 coordinates: [ 0.587292650000000, 0.576071980000000, 0.405599860000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 43 coordinates: [ 0.437995360000000, 0.457308755000000, 0.235176470000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 44 coordinates: [ 0.437995360000000, 0.957308755000000, 0.235176470000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 45 coordinates: [ 0.562004640000000, 0.042691245000000, 0.764823530000000 ] mass: 63.546000 reduced_to: 45 - symbol: Cu # 46 coordinates: [ 0.562004640000000, 0.542691245000000, 0.764823530000000 ] mass: 63.546000 reduced_to: 45 - symbol: Cu # 47 coordinates: [ 0.412707350000000, 0.423928020000000, 0.594400140000000 ] mass: 63.546000 reduced_to: 47 - symbol: Cu # 48 coordinates: [ 0.412707350000000, 0.923928020000000, 0.594400140000000 ] mass: 63.546000 reduced_to: 47 - symbol: Cu # 49 coordinates: [ 0.587292650000000, 0.173928020000000, 0.905599860000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 50 coordinates: [ 0.587292650000000, 0.673928020000000, 0.905599860000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 51 coordinates: [ 0.314226260000000, 0.015599910000000, 0.388760180000000 ] mass: 63.546000 reduced_to: 51 - symbol: Cu # 52 coordinates: [ 0.314226260000000, 0.515599910000000, 0.388760180000000 ] mass: 63.546000 reduced_to: 51 - symbol: Cu # 53 coordinates: [ 0.437995360000000, 0.292691245000000, 0.735176470000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 54 coordinates: [ 0.437995360000000, 0.792691245000000, 0.735176470000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 55 coordinates: [ 0.068435830000000, 0.088762265000000, 0.246173320000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 56 coordinates: [ 0.068435830000000, 0.588762265000000, 0.246173320000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 57 coordinates: [ 0.314226260000000, 0.234400090000000, 0.888760180000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 58 coordinates: [ 0.314226260000000, 0.734400090000000, 0.888760180000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 59 coordinates: [ 0.051201840000000, 0.465372930000000, 0.404845610000000 ] mass: 63.546000 reduced_to: 59 - symbol: Cu # 60 coordinates: [ 0.051201840000000, 0.965372930000000, 0.404845610000000 ] mass: 63.546000 reduced_to: 59 - symbol: Cu # 61 coordinates: [ 0.068435830000000, 0.161237735000000, 0.746173320000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 62 coordinates: [ 0.068435830000000, 0.661237735000000, 0.746173320000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 63 coordinates: [ 0.051201840000000, 0.284627070000000, 0.904845610000000 ] mass: 63.546000 reduced_to: 63 - symbol: Cu # 64 coordinates: [ 0.051201840000000, 0.784627070000000, 0.904845610000000 ] mass: 63.546000 reduced_to: 63 - 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