# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c3b75cda-a71d-4a3a-b2a7-03487ad1b222/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 Cd4P2I3 / Pbca (61) / materials id 568545](https://mdr.nims.go.jp/datasets/2ebc680c-c732-4b88-b66a-b2608481d10d) ## 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: "Pbca" number: 61 Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 12.474017450000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.922219530000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.582761800000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.296618580000000, 0.912561050000000, 0.921865790000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.296618580000000, 0.587438950000000, 0.421865790000000 ] mass: 112.411000 - symbol: Cd # 3 coordinates: [ 0.087773180000000, 0.935553390000000, 0.708221230000000 ] mass: 112.411000 - symbol: Cd # 4 coordinates: [ 0.094824130000000, 0.015042160000000, 0.071977330000000 ] mass: 112.411000 - symbol: Cd # 5 coordinates: [ 0.594824130000000, 0.015042160000000, 0.428022670000000 ] mass: 112.411000 - symbol: Cd # 6 coordinates: [ 0.412226820000000, 0.064446610000000, 0.208221230000000 ] mass: 112.411000 - symbol: Cd # 7 coordinates: [ 0.457282700000000, 0.213139870000000, 0.931329980000000 ] mass: 112.411000 - symbol: Cd # 8 coordinates: [ 0.457282700000000, 0.286860130000000, 0.431329980000000 ] mass: 112.411000 - symbol: Cd # 9 coordinates: [ 0.957282700000000, 0.213139870000000, 0.568670020000000 ] mass: 112.411000 - symbol: Cd # 10 coordinates: [ 0.542717300000000, 0.786860130000000, 0.068670020000000 ] mass: 112.411000 - symbol: Cd # 11 coordinates: [ 0.587773180000000, 0.935553390000000, 0.791778770000000 ] mass: 112.411000 - symbol: Cd # 12 coordinates: [ 0.542717300000000, 0.713139870000000, 0.568670020000000 ] mass: 112.411000 - symbol: Cd # 13 coordinates: [ 0.203381420000000, 0.087438950000000, 0.421865790000000 ] mass: 112.411000 - symbol: Cd # 14 coordinates: [ 0.042717300000000, 0.713139870000000, 0.931329980000000 ] mass: 112.411000 - symbol: Cd # 15 coordinates: [ 0.094824130000000, 0.484957840000000, 0.571977330000000 ] mass: 112.411000 - symbol: Cd # 16 coordinates: [ 0.957282700000000, 0.286860130000000, 0.068670020000000 ] mass: 112.411000 - symbol: Cd # 17 coordinates: [ 0.905175870000000, 0.984957840000000, 0.928022670000000 ] mass: 112.411000 - symbol: Cd # 18 coordinates: [ 0.412226820000000, 0.435553390000000, 0.708221230000000 ] mass: 112.411000 - symbol: Cd # 19 coordinates: [ 0.087773180000000, 0.564446610000000, 0.208221230000000 ] mass: 112.411000 - symbol: Cd # 20 coordinates: [ 0.405175870000000, 0.515042160000000, 0.071977330000000 ] mass: 112.411000 - symbol: Cd # 21 coordinates: [ 0.703381420000000, 0.087438950000000, 0.078134210000000 ] mass: 112.411000 - symbol: Cd # 22 coordinates: [ 0.594824130000000, 0.484957840000000, 0.928022670000000 ] mass: 112.411000 - symbol: Cd # 23 coordinates: [ 0.912226820000000, 0.064446610000000, 0.291778770000000 ] mass: 112.411000 - symbol: Cd # 24 coordinates: [ 0.203381420000000, 0.412561050000000, 0.921865790000000 ] mass: 112.411000 - symbol: Cd # 25 coordinates: [ 0.905175870000000, 0.515042160000000, 0.428022670000000 ] mass: 112.411000 - symbol: Cd # 26 coordinates: [ 0.912226820000000, 0.435553390000000, 0.791778770000000 ] mass: 112.411000 - symbol: Cd # 27 coordinates: [ 0.042717300000000, 0.786860130000000, 0.431329980000000 ] mass: 112.411000 - symbol: Cd # 28 coordinates: [ 0.405175870000000, 0.984957840000000, 0.571977330000000 ] mass: 112.411000 - symbol: Cd # 29 coordinates: [ 0.796618580000000, 0.912561050000000, 0.578134210000000 ] mass: 112.411000 - symbol: Cd # 30 coordinates: [ 0.703381420000000, 0.412561050000000, 0.578134210000000 ] mass: 112.411000 - symbol: Cd # 31 coordinates: [ 0.587773180000000, 0.564446610000000, 0.291778770000000 ] mass: 112.411000 - symbol: Cd # 32 coordinates: [ 0.796618580000000, 0.587438950000000, 0.078134210000000 ] mass: 112.411000 - symbol: P # 33 coordinates: [ 0.053776920000000, 0.453661490000000, 0.048973080000000 ] mass: 30.973762 - symbol: P # 34 coordinates: [ 0.594547630000000, 0.896065410000000, 0.596638780000000 ] mass: 30.973762 - symbol: P # 35 coordinates: [ 0.053776920000000, 0.046338510000000, 0.548973080000000 ] mass: 30.973762 - symbol: P # 36 coordinates: [ 0.405452370000000, 0.396065410000000, 0.903361220000000 ] mass: 30.973762 - symbol: P # 37 coordinates: [ 0.946223080000000, 0.546338510000000, 0.951026920000000 ] mass: 30.973762 - symbol: P # 38 coordinates: [ 0.094547630000000, 0.896065410000000, 0.903361220000000 ] mass: 30.973762 - symbol: P # 39 coordinates: [ 0.594547630000000, 0.603934590000000, 0.096638780000000 ] mass: 30.973762 - symbol: P # 40 coordinates: [ 0.094547630000000, 0.603934590000000, 0.403361220000000 ] mass: 30.973762 - symbol: P # 41 coordinates: [ 0.446223080000000, 0.546338510000000, 0.548973080000000 ] mass: 30.973762 - symbol: P # 42 coordinates: [ 0.905452370000000, 0.103934590000000, 0.096638780000000 ] mass: 30.973762 - symbol: P # 43 coordinates: [ 0.946223080000000, 0.953661490000000, 0.451026920000000 ] mass: 30.973762 - symbol: P # 44 coordinates: [ 0.905452370000000, 0.396065410000000, 0.596638780000000 ] mass: 30.973762 - symbol: P # 45 coordinates: [ 0.446223080000000, 0.953661490000000, 0.048973080000000 ] mass: 30.973762 - symbol: P # 46 coordinates: [ 0.553776920000000, 0.453661490000000, 0.451026920000000 ] mass: 30.973762 - symbol: P # 47 coordinates: [ 0.553776920000000, 0.046338510000000, 0.951026920000000 ] mass: 30.973762 - symbol: P # 48 coordinates: [ 0.405452370000000, 0.103934590000000, 0.403361220000000 ] mass: 30.973762 - symbol: I # 49 coordinates: [ 0.185260960000000, 0.578949070000000, 0.754699880000000 ] mass: 126.904470 - symbol: I # 50 coordinates: [ 0.747385650000000, 0.319593320000000, 0.928936470000000 ] mass: 126.904470 - symbol: I # 51 coordinates: [ 0.685260960000000, 0.578949070000000, 0.745300120000000 ] mass: 126.904470 - symbol: I # 52 coordinates: [ 0.752614350000000, 0.680406680000000, 0.428936470000000 ] mass: 126.904470 - symbol: I # 53 coordinates: [ 0.314739040000000, 0.421050930000000, 0.254699880000000 ] mass: 126.904470 - symbol: I # 54 coordinates: [ 0.563600480000000, 0.255009940000000, 0.675051520000000 ] mass: 126.904470 - symbol: I # 55 coordinates: [ 0.814739040000000, 0.078949070000000, 0.745300120000000 ] mass: 126.904470 - symbol: I # 56 coordinates: [ 0.247385650000000, 0.319593320000000, 0.571063530000000 ] mass: 126.904470 - symbol: I # 57 coordinates: [ 0.563600480000000, 0.244990060000000, 0.175051520000000 ] mass: 126.904470 - symbol: I # 58 coordinates: [ 0.063600480000000, 0.255009940000000, 0.824948480000000 ] mass: 126.904470 - symbol: I # 59 coordinates: [ 0.685260960000000, 0.921050930000000, 0.245300120000000 ] mass: 126.904470 - symbol: I # 60 coordinates: [ 0.436399520000000, 0.744990060000000, 0.324948480000000 ] mass: 126.904470 - symbol: I # 61 coordinates: [ 0.814739040000000, 0.421050930000000, 0.245300120000000 ] mass: 126.904470 - symbol: I # 62 coordinates: [ 0.436399520000000, 0.755009940000000, 0.824948480000000 ] mass: 126.904470 - symbol: I # 63 coordinates: [ 0.752614350000000, 0.819593320000000, 0.928936470000000 ] mass: 126.904470 - symbol: I # 64 coordinates: [ 0.252614350000000, 0.819593320000000, 0.571063530000000 ] mass: 126.904470 - symbol: I # 65 coordinates: [ 0.936399520000000, 0.755009940000000, 0.675051520000000 ] mass: 126.904470 - symbol: I # 66 coordinates: [ 0.314739040000000, 0.078949070000000, 0.754699880000000 ] mass: 126.904470 - symbol: I # 67 coordinates: [ 0.252614350000000, 0.680406680000000, 0.071063530000000 ] mass: 126.904470 - symbol: I # 68 coordinates: [ 0.936399520000000, 0.744990060000000, 0.175051520000000 ] mass: 126.904470 - symbol: I # 69 coordinates: [ 0.747385650000000, 0.180406680000000, 0.428936470000000 ] mass: 126.904470 - symbol: I # 70 coordinates: [ 0.185260960000000, 0.921050930000000, 0.254699880000000 ] mass: 126.904470 - symbol: I # 71 coordinates: [ 0.063600480000000, 0.244990060000000, 0.324948480000000 ] mass: 126.904470 - symbol: I # 72 coordinates: [ 0.247385650000000, 0.180406680000000, 0.071063530000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.080166634687528, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.077386086629965, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.079473808365346 ] # c*unit_cell: lattice: - [ 12.474017450000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.922219530000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.582761800000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.296618580000000, 0.912561050000000, 0.921865790000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.296618580000000, 0.587438950000000, 0.421865790000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.087773180000000, 0.935553390000000, 0.708221230000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.094824130000000, 0.015042160000000, 0.071977330000000 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.594824130000000, 0.015042160000000, 0.428022670000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.412226820000000, 0.064446610000000, 0.208221230000000 ] mass: 112.411000 reduced_to: 6 - symbol: Cd # 7 coordinates: [ 0.457282700000000, 0.213139870000000, 0.931329980000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.457282700000000, 0.286860130000000, 0.431329980000000 ] mass: 112.411000 reduced_to: 8 - symbol: Cd # 9 coordinates: [ 0.957282700000000, 0.213139870000000, 0.568670020000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.542717300000000, 0.786860130000000, 0.068670020000000 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 11 coordinates: [ 0.587773180000000, 0.935553390000000, 0.791778770000000 ] mass: 112.411000 reduced_to: 11 - symbol: Cd # 12 coordinates: [ 0.542717300000000, 0.713139870000000, 0.568670020000000 ] mass: 112.411000 reduced_to: 12 - symbol: Cd # 13 coordinates: [ 0.203381420000000, 0.087438950000000, 0.421865790000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.042717300000000, 0.713139870000000, 0.931329980000000 ] mass: 112.411000 reduced_to: 14 - symbol: Cd # 15 coordinates: [ 0.094824130000000, 0.484957840000000, 0.571977330000000 ] mass: 112.411000 reduced_to: 15 - symbol: Cd # 16 coordinates: [ 0.957282700000000, 0.286860130000000, 0.068670020000000 ] mass: 112.411000 reduced_to: 16 - symbol: Cd # 17 coordinates: [ 0.905175870000000, 0.984957840000000, 0.928022670000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.412226820000000, 0.435553390000000, 0.708221230000000 ] mass: 112.411000 reduced_to: 18 - symbol: Cd # 19 coordinates: [ 0.087773180000000, 0.564446610000000, 0.208221230000000 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 20 coordinates: [ 0.405175870000000, 0.515042160000000, 0.071977330000000 ] mass: 112.411000 reduced_to: 20 - symbol: Cd # 21 coordinates: [ 0.703381420000000, 0.087438950000000, 0.078134210000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 22 coordinates: [ 0.594824130000000, 0.484957840000000, 0.928022670000000 ] mass: 112.411000 reduced_to: 22 - symbol: Cd # 23 coordinates: [ 0.912226820000000, 0.064446610000000, 0.291778770000000 ] mass: 112.411000 reduced_to: 23 - symbol: Cd # 24 coordinates: [ 0.203381420000000, 0.412561050000000, 0.921865790000000 ] mass: 112.411000 reduced_to: 24 - symbol: Cd # 25 coordinates: [ 0.905175870000000, 0.515042160000000, 0.428022670000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 26 coordinates: [ 0.912226820000000, 0.435553390000000, 0.791778770000000 ] mass: 112.411000 reduced_to: 26 - symbol: Cd # 27 coordinates: [ 0.042717300000000, 0.786860130000000, 0.431329980000000 ] mass: 112.411000 reduced_to: 27 - symbol: Cd # 28 coordinates: [ 0.405175870000000, 0.984957840000000, 0.571977330000000 ] mass: 112.411000 reduced_to: 28 - symbol: Cd # 29 coordinates: [ 0.796618580000000, 0.912561050000000, 0.578134210000000 ] mass: 112.411000 reduced_to: 29 - symbol: Cd # 30 coordinates: [ 0.703381420000000, 0.412561050000000, 0.578134210000000 ] mass: 112.411000 reduced_to: 30 - symbol: Cd # 31 coordinates: [ 0.587773180000000, 0.564446610000000, 0.291778770000000 ] mass: 112.411000 reduced_to: 31 - symbol: Cd # 32 coordinates: [ 0.796618580000000, 0.587438950000000, 0.078134210000000 ] mass: 112.411000 reduced_to: 32 - symbol: P # 33 coordinates: [ 0.053776920000000, 0.453661490000000, 0.048973080000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 34 coordinates: [ 0.594547630000000, 0.896065410000000, 0.596638780000000 ] mass: 30.973762 reduced_to: 34 - symbol: P # 35 coordinates: [ 0.053776920000000, 0.046338510000000, 0.548973080000000 ] mass: 30.973762 reduced_to: 35 - symbol: P # 36 coordinates: [ 0.405452370000000, 0.396065410000000, 0.903361220000000 ] mass: 30.973762 reduced_to: 36 - symbol: P # 37 coordinates: [ 0.946223080000000, 0.546338510000000, 0.951026920000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 38 coordinates: [ 0.094547630000000, 0.896065410000000, 0.903361220000000 ] mass: 30.973762 reduced_to: 38 - symbol: P # 39 coordinates: [ 0.594547630000000, 0.603934590000000, 0.096638780000000 ] mass: 30.973762 reduced_to: 39 - symbol: P # 40 coordinates: [ 0.094547630000000, 0.603934590000000, 0.403361220000000 ] mass: 30.973762 reduced_to: 40 - symbol: P # 41 coordinates: [ 0.446223080000000, 0.546338510000000, 0.548973080000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 42 coordinates: [ 0.905452370000000, 0.103934590000000, 0.096638780000000 ] mass: 30.973762 reduced_to: 42 - symbol: P # 43 coordinates: [ 0.946223080000000, 0.953661490000000, 0.451026920000000 ] mass: 30.973762 reduced_to: 43 - symbol: P # 44 coordinates: [ 0.905452370000000, 0.396065410000000, 0.596638780000000 ] mass: 30.973762 reduced_to: 44 - symbol: P # 45 coordinates: [ 0.446223080000000, 0.953661490000000, 0.048973080000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 46 coordinates: [ 0.553776920000000, 0.453661490000000, 0.451026920000000 ] mass: 30.973762 reduced_to: 46 - symbol: P # 47 coordinates: [ 0.553776920000000, 0.046338510000000, 0.951026920000000 ] mass: 30.973762 reduced_to: 47 - symbol: P # 48 coordinates: [ 0.405452370000000, 0.103934590000000, 0.403361220000000 ] mass: 30.973762 reduced_to: 48 - symbol: I # 49 coordinates: [ 0.185260960000000, 0.578949070000000, 0.754699880000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.747385650000000, 0.319593320000000, 0.928936470000000 ] mass: 126.904470 reduced_to: 50 - symbol: I # 51 coordinates: [ 0.685260960000000, 0.578949070000000, 0.745300120000000 ] mass: 126.904470 reduced_to: 51 - symbol: I # 52 coordinates: [ 0.752614350000000, 0.680406680000000, 0.428936470000000 ] mass: 126.904470 reduced_to: 52 - symbol: I # 53 coordinates: [ 0.314739040000000, 0.421050930000000, 0.254699880000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.563600480000000, 0.255009940000000, 0.675051520000000 ] mass: 126.904470 reduced_to: 54 - symbol: I # 55 coordinates: [ 0.814739040000000, 0.078949070000000, 0.745300120000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 56 coordinates: [ 0.247385650000000, 0.319593320000000, 0.571063530000000 ] mass: 126.904470 reduced_to: 56 - symbol: I # 57 coordinates: [ 0.563600480000000, 0.244990060000000, 0.175051520000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.063600480000000, 0.255009940000000, 0.824948480000000 ] mass: 126.904470 reduced_to: 58 - symbol: I # 59 coordinates: [ 0.685260960000000, 0.921050930000000, 0.245300120000000 ] mass: 126.904470 reduced_to: 59 - symbol: I # 60 coordinates: [ 0.436399520000000, 0.744990060000000, 0.324948480000000 ] mass: 126.904470 reduced_to: 60 - symbol: I # 61 coordinates: [ 0.814739040000000, 0.421050930000000, 0.245300120000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.436399520000000, 0.755009940000000, 0.824948480000000 ] mass: 126.904470 reduced_to: 62 - symbol: I # 63 coordinates: [ 0.752614350000000, 0.819593320000000, 0.928936470000000 ] mass: 126.904470 reduced_to: 63 - symbol: I # 64 coordinates: [ 0.252614350000000, 0.819593320000000, 0.571063530000000 ] mass: 126.904470 reduced_to: 64 - symbol: I # 65 coordinates: [ 0.936399520000000, 0.755009940000000, 0.675051520000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.314739040000000, 0.078949070000000, 0.754699880000000 ] mass: 126.904470 reduced_to: 66 - symbol: I # 67 coordinates: [ 0.252614350000000, 0.680406680000000, 0.071063530000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 68 coordinates: [ 0.936399520000000, 0.744990060000000, 0.175051520000000 ] mass: 126.904470 reduced_to: 68 - symbol: I # 69 coordinates: [ 0.747385650000000, 0.180406680000000, 0.428936470000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 70 coordinates: [ 0.185260960000000, 0.921050930000000, 0.254699880000000 ] mass: 126.904470 reduced_to: 70 - symbol: I # 71 coordinates: [ 0.063600480000000, 0.244990060000000, 0.324948480000000 ] mass: 126.904470 reduced_to: 71 - symbol: I # 72 coordinates: [ 0.247385650000000, 0.180406680000000, 0.071063530000000 ] mass: 126.904470 reduced_to: 72supercell: lattice: - [ 24.948034900000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.922219530000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.582761800000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.148309290000000, 0.912561050000000, 0.921865790000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.648309290000000, 0.912561050000000, 0.921865790000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 3 coordinates: [ 0.148309290000000, 0.587438950000000, 0.421865790000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.648309290000000, 0.587438950000000, 0.421865790000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 5 coordinates: [ 0.043886590000000, 0.935553390000000, 0.708221230000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.543886590000000, 0.935553390000000, 0.708221230000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 7 coordinates: [ 0.047412065000000, 0.015042160000000, 0.071977330000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.547412065000000, 0.015042160000000, 0.071977330000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 9 coordinates: [ 0.297412065000000, 0.015042160000000, 0.428022670000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.797412065000000, 0.015042160000000, 0.428022670000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 11 coordinates: [ 0.206113410000000, 0.064446610000000, 0.208221230000000 ] mass: 112.411000 reduced_to: 11 - symbol: Cd # 12 coordinates: [ 0.706113410000000, 0.064446610000000, 0.208221230000000 ] mass: 112.411000 reduced_to: 11 - symbol: Cd # 13 coordinates: [ 0.228641350000000, 0.213139870000000, 0.931329980000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.728641350000000, 0.213139870000000, 0.931329980000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 15 coordinates: [ 0.228641350000000, 0.286860130000000, 0.431329980000000 ] mass: 112.411000 reduced_to: 15 - symbol: Cd # 16 coordinates: [ 0.728641350000000, 0.286860130000000, 0.431329980000000 ] mass: 112.411000 reduced_to: 15 - symbol: Cd # 17 coordinates: [ 0.478641350000000, 0.213139870000000, 0.568670020000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.978641350000000, 0.213139870000000, 0.568670020000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 19 coordinates: [ 0.271358650000000, 0.786860130000000, 0.068670020000000 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 20 coordinates: [ 0.771358650000000, 0.786860130000000, 0.068670020000000 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 21 coordinates: [ 0.293886590000000, 0.935553390000000, 0.791778770000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 22 coordinates: [ 0.793886590000000, 0.935553390000000, 0.791778770000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 23 coordinates: [ 0.271358650000000, 0.713139870000000, 0.568670020000000 ] mass: 112.411000 reduced_to: 23 - symbol: Cd # 24 coordinates: [ 0.771358650000000, 0.713139870000000, 0.568670020000000 ] mass: 112.411000 reduced_to: 23 - symbol: Cd # 25 coordinates: [ 0.101690710000000, 0.087438950000000, 0.421865790000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 26 coordinates: [ 0.601690710000000, 0.087438950000000, 0.421865790000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 27 coordinates: [ 0.021358650000000, 0.713139870000000, 0.931329980000000 ] mass: 112.411000 reduced_to: 27 - symbol: Cd # 28 coordinates: [ 0.521358650000000, 0.713139870000000, 0.931329980000000 ] mass: 112.411000 reduced_to: 27 - symbol: Cd # 29 coordinates: [ 0.047412065000000, 0.484957840000000, 0.571977330000000 ] mass: 112.411000 reduced_to: 29 - symbol: Cd # 30 coordinates: [ 0.547412065000000, 0.484957840000000, 0.571977330000000 ] mass: 112.411000 reduced_to: 29 - symbol: Cd # 31 coordinates: [ 0.478641350000000, 0.286860130000000, 0.068670020000000 ] mass: 112.411000 reduced_to: 31 - symbol: Cd # 32 coordinates: [ 0.978641350000000, 0.286860130000000, 0.068670020000000 ] mass: 112.411000 reduced_to: 31 - symbol: Cd # 33 coordinates: [ 0.452587935000000, 0.984957840000000, 0.928022670000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 34 coordinates: [ 0.952587935000000, 0.984957840000000, 0.928022670000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 35 coordinates: [ 0.206113410000000, 0.435553390000000, 0.708221230000000 ] mass: 112.411000 reduced_to: 35 - 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