# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8faea69d-acd2-4052-b7e6-5fb51e100ce3/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 Si2CN4 / Aea2 (41) / materials id 30161](https://mdr.nims.go.jp/datasets/52bcb7e0-3ab1-4819-966f-34e735a5b105) ## 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: "Aea2" number: 41 Hall_symbol: "A 2 -2ac"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.500000000000000, -0.500000000000000 ]- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.501217290000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.988943845000000, 2.432822415000000 ] # b - [ 0.000000000000000, -6.988943845000000, 2.432822415000000 ] # c points: - symbol: C # 1 coordinates: [ 0.000000000000000, 0.483184390000000, 0.483184390000000 ] mass: 12.010700 - symbol: C # 2 coordinates: [ 0.500000000000000, 0.983184390000000, 0.983184390000000 ] mass: 12.010700 - symbol: N # 3 coordinates: [ 0.966180380000000, 0.574091230000000, 0.403120930000000 ] mass: 14.006700 - symbol: N # 4 coordinates: [ 0.033819620000000, 0.403120930000000, 0.574091230000000 ] mass: 14.006700 - symbol: N # 5 coordinates: [ 0.626181110000000, 0.819038850000000, 0.361296770000000 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.373818890000000, 0.361296770000000, 0.819038850000000 ] mass: 14.006700 - symbol: N # 7 coordinates: [ 0.873818890000000, 0.319038850000000, 0.861296770000000 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.126181110000000, 0.861296770000000, 0.319038850000000 ] mass: 14.006700 - symbol: N # 9 coordinates: [ 0.466180380000000, 0.903120930000000, 0.074091230000000 ] mass: 14.006700 - symbol: N # 10 coordinates: [ 0.533819620000000, 0.074091230000000, 0.903120930000000 ] mass: 14.006700 - symbol: Si # 11 coordinates: [ 0.902339300000000, 0.638108090000000, 0.233159730000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.097660700000000, 0.233159730000000, 0.638108090000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.597660700000000, 0.138108090000000, 0.733159730000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.402339300000000, 0.733159730000000, 0.138108090000000 ] mass: 28.085500 reciprocal_lattice: # without 2pi - [ 0.181777949730831, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.071541567808948, 0.205522604904148 ] # b* - [ 0.000000000000000, -0.071541567808948, 0.205522604904148 ] # c*unit_cell: lattice: - [ 5.501217290000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.977887689999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.865644830000000 ] # c points: - symbol: C # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.983184390000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.483184390000000 ] mass: 12.010700 reduced_to: 2 - symbol: C # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.483184390000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.983184390000000 ] mass: 12.010700 reduced_to: 2 - symbol: N # 5 coordinates: [ 0.966180380000000, 0.585485150000000, 0.988606080000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.033819620000000, 0.914514850000000, 0.488606080000000 ] mass: 14.006700 reduced_to: 6 - symbol: N # 7 coordinates: [ 0.626181110000000, 0.728871040000000, 0.090167810000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 8 coordinates: [ 0.373818890000000, 0.771128960000000, 0.590167810000000 ] mass: 14.006700 reduced_to: 8 - symbol: N # 9 coordinates: [ 0.873818890000000, 0.728871040000000, 0.590167810000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.126181110000000, 0.771128960000000, 0.090167810000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 11 coordinates: [ 0.466180380000000, 0.914514850000000, 0.988606080000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 12 coordinates: [ 0.533819620000000, 0.585485150000000, 0.488606080000000 ] mass: 14.006700 reduced_to: 12 - symbol: N # 13 coordinates: [ 0.966180380000000, 0.085485150000000, 0.488606080000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 14 coordinates: [ 0.033819620000000, 0.414514850000000, 0.988606080000000 ] mass: 14.006700 reduced_to: 6 - symbol: N # 15 coordinates: [ 0.626181110000000, 0.228871040000000, 0.590167810000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 16 coordinates: [ 0.373818890000000, 0.271128960000000, 0.090167810000000 ] mass: 14.006700 reduced_to: 8 - symbol: N # 17 coordinates: [ 0.873818890000000, 0.228871040000000, 0.090167810000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 18 coordinates: [ 0.126181110000000, 0.271128960000000, 0.590167810000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 19 coordinates: [ 0.466180380000000, 0.414514850000000, 0.488606080000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 20 coordinates: [ 0.533819620000000, 0.085485150000000, 0.988606080000000 ] mass: 14.006700 reduced_to: 12 - symbol: Si # 21 coordinates: [ 0.902339300000000, 0.702474180000000, 0.935633910000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.097660700000000, 0.797525820000000, 0.435633910000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.597660700000000, 0.702474180000000, 0.435633910000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.402339300000000, 0.797525820000000, 0.935633910000000 ] mass: 28.085500 reduced_to: 24 - symbol: Si # 25 coordinates: [ 0.902339300000000, 0.202474180000000, 0.435633910000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 26 coordinates: [ 0.097660700000000, 0.297525820000000, 0.935633910000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 27 coordinates: [ 0.597660700000000, 0.202474180000000, 0.935633910000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 28 coordinates: [ 0.402339300000000, 0.297525820000000, 0.435633910000000 ] mass: 28.085500 reduced_to: 24supercell: lattice: - [ 11.002434579999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.977887689999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.731289660000000 ] # c points: - symbol: C # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.491592195000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.491592195000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.991592195000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.991592195000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 5 coordinates: [ 0.250000000000000, 0.500000000000000, 0.241592195000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 6 coordinates: [ 0.750000000000000, 0.500000000000000, 0.241592195000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.741592195000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.741592195000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.241592195000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.241592195000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.741592195000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.741592195000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.491592195000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.491592195000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 15 coordinates: [ 0.250000000000000, 0.000000000000000, 0.991592195000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 16 coordinates: [ 0.750000000000000, 0.000000000000000, 0.991592195000000 ] mass: 12.010700 reduced_to: 5 - symbol: N # 17 coordinates: [ 0.483090190000000, 0.585485150000000, 0.494303040000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 18 coordinates: [ 0.983090190000000, 0.585485150000000, 0.494303040000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 19 coordinates: [ 0.483090190000000, 0.585485150000000, 0.994303040000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 20 coordinates: [ 0.983090190000000, 0.585485150000000, 0.994303040000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 21 coordinates: [ 0.016909810000000, 0.914514850000000, 0.244303040000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 22 coordinates: [ 0.516909810000000, 0.914514850000000, 0.244303040000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 23 coordinates: [ 0.016909810000000, 0.914514850000000, 0.744303040000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 24 coordinates: [ 0.516909810000000, 0.914514850000000, 0.744303040000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 25 coordinates: [ 0.313090555000000, 0.728871040000000, 0.045083905000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 26 coordinates: [ 0.813090555000000, 0.728871040000000, 0.045083905000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 27 coordinates: [ 0.313090555000000, 0.728871040000000, 0.545083905000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 28 coordinates: [ 0.813090555000000, 0.728871040000000, 0.545083905000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 29 coordinates: [ 0.186909445000000, 0.771128960000000, 0.295083905000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 30 coordinates: [ 0.686909445000000, 0.771128960000000, 0.295083905000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 31 coordinates: [ 0.186909445000000, 0.771128960000000, 0.795083905000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 32 coordinates: [ 0.686909445000000, 0.771128960000000, 0.795083905000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 33 coordinates: [ 0.436909445000000, 0.728871040000000, 0.295083905000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 34 coordinates: [ 0.936909445000000, 0.728871040000000, 0.295083905000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 35 coordinates: [ 0.436909445000000, 0.728871040000000, 0.795083905000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 36 coordinates: [ 0.936909445000000, 0.728871040000000, 0.795083905000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 37 coordinates: [ 0.063090555000000, 0.771128960000000, 0.045083905000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 38 coordinates: [ 0.563090555000000, 0.771128960000000, 0.045083905000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 39 coordinates: [ 0.063090555000000, 0.771128960000000, 0.545083905000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 40 coordinates: [ 0.563090555000000, 0.771128960000000, 0.545083905000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 41 coordinates: [ 0.233090190000000, 0.914514850000000, 0.494303040000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 42 coordinates: [ 0.733090190000000, 0.914514850000000, 0.494303040000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 43 coordinates: [ 0.233090190000000, 0.914514850000000, 0.994303040000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 44 coordinates: [ 0.733090190000000, 0.914514850000000, 0.994303040000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 45 coordinates: [ 0.266909810000000, 0.585485150000000, 0.244303040000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 46 coordinates: [ 0.766909810000000, 0.585485150000000, 0.244303040000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 47 coordinates: [ 0.266909810000000, 0.585485150000000, 0.744303040000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 48 coordinates: [ 0.766909810000000, 0.585485150000000, 0.744303040000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 49 coordinates: [ 0.483090190000000, 0.085485150000000, 0.244303040000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 50 coordinates: [ 0.983090190000000, 0.085485150000000, 0.244303040000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 51 coordinates: [ 0.483090190000000, 0.085485150000000, 0.744303040000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 52 coordinates: [ 0.983090190000000, 0.085485150000000, 0.744303040000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 53 coordinates: [ 0.016909810000000, 0.414514850000000, 0.494303040000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 54 coordinates: [ 0.516909810000000, 0.414514850000000, 0.494303040000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 55 coordinates: [ 0.016909810000000, 0.414514850000000, 0.994303040000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 56 coordinates: [ 0.516909810000000, 0.414514850000000, 0.994303040000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 57 coordinates: [ 0.313090555000000, 0.228871040000000, 0.295083905000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 58 coordinates: [ 0.813090555000000, 0.228871040000000, 0.295083905000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 59 coordinates: [ 0.313090555000000, 0.228871040000000, 0.795083905000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 60 coordinates: [ 0.813090555000000, 0.228871040000000, 0.795083905000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 61 coordinates: [ 0.186909445000000, 0.271128960000000, 0.045083905000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 62 coordinates: [ 0.686909445000000, 0.271128960000000, 0.045083905000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 63 coordinates: [ 0.186909445000000, 0.271128960000000, 0.545083905000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 64 coordinates: [ 0.686909445000000, 0.271128960000000, 0.545083905000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 65 coordinates: [ 0.436909445000000, 0.228871040000000, 0.045083905000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 66 coordinates: [ 0.936909445000000, 0.228871040000000, 0.045083905000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 67 coordinates: [ 0.436909445000000, 0.228871040000000, 0.545083905000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 68 coordinates: [ 0.936909445000000, 0.228871040000000, 0.545083905000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 69 coordinates: [ 0.063090555000000, 0.271128960000000, 0.295083905000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 70 coordinates: [ 0.563090555000000, 0.271128960000000, 0.295083905000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 71 coordinates: [ 0.063090555000000, 0.271128960000000, 0.795083905000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 72 coordinates: [ 0.563090555000000, 0.271128960000000, 0.795083905000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 73 coordinates: [ 0.233090190000000, 0.414514850000000, 0.244303040000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 74 coordinates: [ 0.733090190000000, 0.414514850000000, 0.244303040000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 75 coordinates: [ 0.233090190000000, 0.414514850000000, 0.744303040000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 76 coordinates: [ 0.733090190000000, 0.414514850000000, 0.744303040000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 77 coordinates: [ 0.266909810000000, 0.085485150000000, 0.494303040000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 78 coordinates: [ 0.766909810000000, 0.085485150000000, 0.494303040000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 79 coordinates: [ 0.266909810000000, 0.085485150000000, 0.994303040000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 80 coordinates: [ 0.766909810000000, 0.085485150000000, 0.994303040000000 ] mass: 14.006700 reduced_to: 45 - symbol: Si # 81 coordinates: [ 0.451169650000000, 0.702474180000000, 0.467816955000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 82 coordinates: [ 0.951169650000000, 0.702474180000000, 0.467816955000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 83 coordinates: [ 0.451169650000000, 0.702474180000000, 0.967816955000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 84 coordinates: [ 0.951169650000000, 0.702474180000000, 0.967816955000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 85 coordinates: [ 0.048830350000000, 0.797525820000000, 0.217816955000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 86 coordinates: [ 0.548830350000000, 0.797525820000000, 0.217816955000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 87 coordinates: [ 0.048830350000000, 0.797525820000000, 0.717816955000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 88 coordinates: [ 0.548830350000000, 0.797525820000000, 0.717816955000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 89 coordinates: [ 0.298830350000000, 0.702474180000000, 0.217816955000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 90 coordinates: [ 0.798830350000000, 0.702474180000000, 0.217816955000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 91 coordinates: [ 0.298830350000000, 0.702474180000000, 0.717816955000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 92 coordinates: [ 0.798830350000000, 0.702474180000000, 0.717816955000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 93 coordinates: [ 0.201169650000000, 0.797525820000000, 0.467816955000000 ] mass: 28.085500 reduced_to: 93 - symbol: Si # 94 coordinates: [ 0.701169650000000, 0.797525820000000, 0.467816955000000 ] mass: 28.085500 reduced_to: 93 - symbol: Si # 95 coordinates: [ 0.201169650000000, 0.797525820000000, 0.967816955000000 ] mass: 28.085500 reduced_to: 93 - symbol: Si # 96 coordinates: [ 0.701169650000000, 0.797525820000000, 0.967816955000000 ] mass: 28.085500 reduced_to: 93 - symbol: Si # 97 coordinates: [ 0.451169650000000, 0.202474180000000, 0.217816955000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 98 coordinates: [ 0.951169650000000, 0.202474180000000, 0.217816955000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 99 coordinates: [ 0.451169650000000, 0.202474180000000, 0.717816955000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 100 coordinates: [ 0.951169650000000, 0.202474180000000, 0.717816955000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 101 coordinates: [ 0.048830350000000, 0.297525820000000, 0.467816955000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 102 coordinates: [ 0.548830350000000, 0.297525820000000, 0.467816955000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 103 coordinates: [ 0.048830350000000, 0.297525820000000, 0.967816955000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 104 coordinates: [ 0.548830350000000, 0.297525820000000, 0.967816955000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 105 coordinates: [ 0.298830350000000, 0.202474180000000, 0.467816955000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 106 coordinates: [ 0.798830350000000, 0.202474180000000, 0.467816955000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 107 coordinates: [ 0.298830350000000, 0.202474180000000, 0.967816955000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 108 coordinates: [ 0.798830350000000, 0.202474180000000, 0.967816955000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 109 coordinates: [ 0.201169650000000, 0.297525820000000, 0.217816955000000 ] mass: 28.085500 reduced_to: 93 - symbol: Si # 110 coordinates: [ 0.701169650000000, 0.297525820000000, 0.217816955000000 ] mass: 28.085500 reduced_to: 93 - symbol: Si # 111 coordinates: [ 0.201169650000000, 0.297525820000000, 0.717816955000000 ] mass: 28.085500 reduced_to: 93 - symbol: Si # 112 coordinates: [ 0.701169650000000, 0.297525820000000, 0.717816955000000 ] mass: 28.085500 reduced_to: 93born_effective_charge:- # 1 (C) - 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