# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0a7d9432-9e44-4b00-abfd-cb9228fbd565/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 ZnB4O7 / Pbca (61) / materials id 12233](https://mdr.nims.go.jp/datasets/a3e06899-1e62-4f13-8348-8e8950487aa5)

## 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:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     8.186533150000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.689116900000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.757149399999999 ] # c  points:  - symbol: B  # 1    coordinates: [  0.158434260000000,  0.639527210000000,  0.963612990000000 ]    mass: 10.811000  - symbol: B  # 2    coordinates: [  0.658434260000000,  0.860472790000000,  0.036387010000000 ]    mass: 10.811000  - symbol: B  # 3    coordinates: [  0.841565740000000,  0.139527210000000,  0.536387010000000 ]    mass: 10.811000  - symbol: B  # 4    coordinates: [  0.341565740000000,  0.360472790000000,  0.463612990000000 ]    mass: 10.811000  - symbol: B  # 5    coordinates: [  0.841565740000000,  0.360472790000000,  0.036387010000000 ]    mass: 10.811000  - symbol: B  # 6    coordinates: [  0.341565740000000,  0.139527210000000,  0.963612990000000 ]    mass: 10.811000  - symbol: B  # 7    coordinates: [  0.158434260000000,  0.860472790000000,  0.463612990000000 ]    mass: 10.811000  - symbol: B  # 8    coordinates: [  0.658434260000000,  0.639527210000000,  0.536387010000000 ]    mass: 10.811000  - symbol: B  # 9    coordinates: [  0.965636920000000,  0.586786050000000,  0.830904030000000 ]    mass: 10.811000  - symbol: B  # 10    coordinates: [  0.465636920000000,  0.913213950000000,  0.169095970000000 ]    mass: 10.811000  - symbol: B  # 11    coordinates: [  0.034363080000000,  0.086786050000000,  0.669095970000000 ]    mass: 10.811000  - symbol: B  # 12    coordinates: [  0.534363080000000,  0.413213950000000,  0.330904030000000 ]    mass: 10.811000  - symbol: B  # 13    coordinates: [  0.034363080000000,  0.413213950000000,  0.169095970000000 ]    mass: 10.811000  - symbol: B  # 14    coordinates: [  0.534363080000000,  0.086786050000000,  0.830904030000000 ]    mass: 10.811000  - symbol: B  # 15    coordinates: [  0.965636920000000,  0.913213950000000,  0.330904030000000 ]    mass: 10.811000  - symbol: B  # 16    coordinates: [  0.465636920000000,  0.586786050000000,  0.669095970000000 ]    mass: 10.811000  - symbol: B  # 17    coordinates: [  0.030902010000000,  0.853227490000000,  0.769903840000000 ]    mass: 10.811000  - symbol: B  # 18    coordinates: [  0.530902010000000,  0.646772510000000,  0.230096160000000 ]    mass: 10.811000  - symbol: B  # 19    coordinates: [  0.969097990000000,  0.353227490000000,  0.730096160000000 ]    mass: 10.811000  - symbol: B  # 20    coordinates: [  0.469097990000000,  0.146772510000000,  0.269903840000000 ]    mass: 10.811000  - symbol: B  # 21    coordinates: [  0.969097990000000,  0.146772510000000,  0.230096160000000 ]    mass: 10.811000  - symbol: B  # 22    coordinates: [  0.469097990000000,  0.353227490000000,  0.769903840000000 ]    mass: 10.811000  - symbol: B  # 23    coordinates: [  0.030902010000000,  0.646772510000000,  0.269903840000000 ]    mass: 10.811000  - symbol: B  # 24    coordinates: [  0.530902010000000,  0.853227490000000,  0.730096160000000 ]    mass: 10.811000  - symbol: B  # 25    coordinates: [  0.911293370000000,  0.803152200000000,  0.936270520000000 ]    mass: 10.811000  - symbol: B  # 26    coordinates: [  0.411293370000000,  0.696847800000000,  0.063729480000000 ]    mass: 10.811000  - symbol: B  # 27    coordinates: [  0.088706630000000,  0.303152200000000,  0.563729480000000 ]    mass: 10.811000  - symbol: B  # 28    coordinates: [  0.588706630000000,  0.196847800000000,  0.436270520000000 ]    mass: 10.811000  - symbol: B  # 29    coordinates: [  0.088706630000000,  0.196847800000000,  0.063729480000000 ]    mass: 10.811000  - symbol: B  # 30    coordinates: [  0.588706630000000,  0.303152200000000,  0.936270520000000 ]    mass: 10.811000  - symbol: B  # 31    coordinates: [  0.911293370000000,  0.696847800000000,  0.436270520000000 ]    mass: 10.811000  - symbol: B  # 32    coordinates: [  0.411293370000000,  0.803152200000000,  0.563729480000000 ]    mass: 10.811000  - symbol: O  # 33    coordinates: [  0.112422760000000,  0.555750990000000,  0.885866430000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.612422760000000,  0.944249010000000,  0.114133570000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.887577240000000,  0.055750990000000,  0.614133570000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.387577240000000,  0.444249010000000,  0.385866430000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.887577240000000,  0.444249010000000,  0.114133570000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.387577240000000,  0.055750990000000,  0.885866430000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.112422760000000,  0.944249010000000,  0.385866430000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.612422760000000,  0.555750990000000,  0.614133570000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.843148710000000,  0.667664700000000,  0.889756320000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.343148710000000,  0.832335300000000,  0.110243680000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.156851290000000,  0.167664700000000,  0.610243680000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.656851290000000,  0.332335300000000,  0.389756320000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.156851290000000,  0.332335300000000,  0.110243680000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.656851290000000,  0.167664700000000,  0.889756320000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.843148710000000,  0.832335300000000,  0.389756320000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.343148710000000,  0.667664700000000,  0.610243680000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.017363160000000,  0.697791530000000,  0.748301290000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.517363160000000,  0.802208470000000,  0.251698710000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.982636840000000,  0.197791530000000,  0.751698710000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.482636840000000,  0.302208470000000,  0.248301290000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.982636840000000,  0.302208470000000,  0.251698710000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.482636840000000,  0.197791530000000,  0.748301290000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.017363160000000,  0.802208470000000,  0.248301290000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.517363160000000,  0.697791530000000,  0.751698710000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.603157490000000,  0.947391310000000,  0.794991650000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.103157490000000,  0.552608690000000,  0.205008350000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.396842510000000,  0.447391310000000,  0.705008350000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.896842510000000,  0.052608690000000,  0.294991650000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.396842510000000,  0.052608690000000,  0.205008350000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.896842510000000,  0.447391310000000,  0.794991650000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.603157490000000,  0.552608690000000,  0.294991650000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.103157490000000,  0.947391310000000,  0.705008350000000 ]    mass: 15.999400  - symbol: O  # 65    coordinates: [  0.972956440000000,  0.909716600000000,  0.857918480000000 ]    mass: 15.999400  - symbol: O  # 66    coordinates: [  0.472956440000000,  0.590283400000000,  0.142081520000000 ]    mass: 15.999400  - symbol: O  # 67    coordinates: [  0.027043560000000,  0.409716600000000,  0.642081520000000 ]    mass: 15.999400  - symbol: O  # 68    coordinates: [  0.527043560000000,  0.090283400000000,  0.357918480000000 ]    mass: 15.999400  - symbol: O  # 69    coordinates: [  0.027043560000000,  0.090283400000000,  0.142081520000000 ]    mass: 15.999400  - symbol: O  # 70    coordinates: [  0.527043560000000,  0.409716600000000,  0.857918480000000 ]    mass: 15.999400  - symbol: O  # 71    coordinates: [  0.972956440000000,  0.590283400000000,  0.357918480000000 ]    mass: 15.999400  - symbol: O  # 72    coordinates: [  0.472956440000000,  0.909716600000000,  0.642081520000000 ]    mass: 15.999400  - symbol: O  # 73    coordinates: [  0.805187680000000,  0.892048740000000,  0.994488710000000 ]    mass: 15.999400  - symbol: O  # 74    coordinates: [  0.305187680000000,  0.607951260000000,  0.005511290000000 ]    mass: 15.999400  - symbol: O  # 75    coordinates: [  0.194812320000000,  0.392048740000000,  0.505511290000000 ]    mass: 15.999400  - symbol: O  # 76    coordinates: [  0.694812320000000,  0.107951260000000,  0.494488710000000 ]    mass: 15.999400  - symbol: O  # 77    coordinates: [  0.194812320000000,  0.107951260000000,  0.005511290000000 ]    mass: 15.999400  - symbol: O  # 78    coordinates: [  0.694812320000000,  0.392048740000000,  0.994488710000000 ]    mass: 15.999400  - symbol: O  # 79    coordinates: [  0.805187680000000,  0.607951260000000,  0.494488710000000 ]    mass: 15.999400  - symbol: O  # 80    coordinates: [  0.305187680000000,  0.892048740000000,  0.505511290000000 ]    mass: 15.999400  - symbol: O  # 81    coordinates: [  0.056734260000000,  0.758044320000000,  0.998184080000000 ]    mass: 15.999400  - symbol: O  # 82    coordinates: [  0.556734260000000,  0.741955680000000,  0.001815920000000 ]    mass: 15.999400  - symbol: O  # 83    coordinates: [  0.943265740000000,  0.258044320000000,  0.501815920000000 ]    mass: 15.999400  - symbol: O  # 84    coordinates: [  0.443265740000000,  0.241955680000000,  0.498184080000000 ]    mass: 15.999400  - symbol: O  # 85    coordinates: [  0.943265740000000,  0.241955680000000,  0.001815920000000 ]    mass: 15.999400  - symbol: O  # 86    coordinates: [  0.443265740000000,  0.258044320000000,  0.998184080000000 ]    mass: 15.999400  - symbol: O  # 87    coordinates: [  0.056734260000000,  0.741955680000000,  0.498184080000000 ]    mass: 15.999400  - symbol: O  # 88    coordinates: [  0.556734260000000,  0.758044320000000,  0.501815920000000 ]    mass: 15.999400  - symbol: Zn # 89    coordinates: [  0.607405060000000,  0.624336740000000,  0.881053420000000 ]    mass: 65.380000  - symbol: Zn # 90    coordinates: [  0.107405060000000,  0.875663260000000,  0.118946580000000 ]    mass: 65.380000  - symbol: Zn # 91    coordinates: [  0.392594940000000,  0.124336740000000,  0.618946580000000 ]    mass: 65.380000  - symbol: Zn # 92    coordinates: [  0.892594940000000,  0.375663260000000,  0.381053420000000 ]    mass: 65.380000  - symbol: Zn # 93    coordinates: [  0.392594940000000,  0.375663260000000,  0.118946580000000 ]    mass: 65.380000  - symbol: Zn # 94    coordinates: [  0.892594940000000,  0.124336740000000,  0.881053420000000 ]    mass: 65.380000  - symbol: Zn # 95    coordinates: [  0.607405060000000,  0.875663260000000,  0.381053420000000 ]    mass: 65.380000  - symbol: Zn # 96    coordinates: [  0.107405060000000,  0.624336740000000,  0.618946580000000 ]    mass: 65.380000  reciprocal_lattice: # without 2pi  - [     0.122151829312509,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.115086494002630,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.072689477370944 ] # c*unit_cell:  lattice:  - [     8.186533150000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.689116900000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.757149399999999 ] # c  points:  - symbol: B  # 1    coordinates: [  0.158434260000000,  0.639527210000000,  0.963612990000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.658434260000000,  0.860472790000000,  0.036387010000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.841565740000000,  0.139527210000000,  0.536387010000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.341565740000000,  0.360472790000000,  0.463612990000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 5    coordinates: [  0.841565740000000,  0.360472790000000,  0.036387010000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.341565740000000,  0.139527210000000,  0.963612990000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 7    coordinates: [  0.158434260000000,  0.860472790000000,  0.463612990000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 8    coordinates: [  0.658434260000000,  0.639527210000000,  0.536387010000000 ]    mass: 10.811000    reduced_to: 8  - symbol: B  # 9    coordinates: [  0.965636920000000,  0.586786050000000,  0.830904030000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 10    coordinates: [  0.465636920000000,  0.913213950000000,  0.169095970000000 ]    mass: 10.811000    reduced_to: 10  - symbol: B  # 11    coordinates: [  0.034363080000000,  0.086786050000000,  0.669095970000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 12    coordinates: [  0.534363080000000,  0.413213950000000,  0.330904030000000 ]    mass: 10.811000    reduced_to: 12  - symbol: B  # 13    coordinates: [  0.034363080000000,  0.413213950000000,  0.169095970000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 14    coordinates: [  0.534363080000000,  0.086786050000000,  0.830904030000000 ]    mass: 10.811000    reduced_to: 14  - symbol: B  # 15    coordinates: [  0.965636920000000,  0.913213950000000,  0.330904030000000 ]    mass: 10.811000    reduced_to: 15  - symbol: B  # 16    coordinates: [  0.465636920000000,  0.586786050000000,  0.669095970000000 ]    mass: 10.811000    reduced_to: 16  - symbol: B  # 17    coordinates: [  0.030902010000000,  0.853227490000000,  0.769903840000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 18    coordinates: [  0.530902010000000,  0.646772510000000,  0.230096160000000 ]    mass: 10.811000    reduced_to: 18  - symbol: B  # 19    coordinates: [  0.969097990000000,  0.353227490000000,  0.730096160000000 ]    mass: 10.811000    reduced_to: 19  - symbol: B  # 20    coordinates: [  0.469097990000000,  0.146772510000000,  0.269903840000000 ]    mass: 10.811000    reduced_to: 20  - symbol: B  # 21    coordinates: [  0.969097990000000,  0.146772510000000,  0.230096160000000 ]    mass: 10.811000    reduced_to: 21  - symbol: B  # 22    coordinates: [  0.469097990000000,  0.353227490000000,  0.769903840000000 ]    mass: 10.811000    reduced_to: 22  - symbol: B  # 23    coordinates: [  0.030902010000000,  0.646772510000000,  0.269903840000000 ]    mass: 10.811000    reduced_to: 23  - symbol: B  # 24    coordinates: [  0.530902010000000,  0.853227490000000,  0.730096160000000 ]    mass: 10.811000    reduced_to: 24  - symbol: B  # 25    coordinates: [  0.911293370000000,  0.803152200000000,  0.936270520000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 26    coordinates: [  0.411293370000000,  0.696847800000000,  0.063729480000000 ]    mass: 10.811000    reduced_to: 26  - symbol: B  # 27    coordinates: [  0.088706630000000,  0.303152200000000,  0.563729480000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 28    coordinates: [  0.588706630000000,  0.196847800000000,  0.436270520000000 ]    mass: 10.811000    reduced_to: 28  - symbol: B  # 29    coordinates: [  0.088706630000000,  0.196847800000000,  0.063729480000000 ]    mass: 10.811000    reduced_to: 29  - symbol: B  # 30    coordinates: [  0.588706630000000,  0.303152200000000,  0.936270520000000 ]    mass: 10.811000    reduced_to: 30  - symbol: B  # 31    coordinates: [  0.911293370000000,  0.696847800000000,  0.436270520000000 ]    mass: 10.811000    reduced_to: 31  - symbol: B  # 32    coordinates: [  0.411293370000000,  0.803152200000000,  0.563729480000000 ]    mass: 10.811000    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.112422760000000,  0.555750990000000,  0.885866430000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.612422760000000,  0.944249010000000,  0.114133570000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.887577240000000,  0.055750990000000,  0.614133570000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.387577240000000,  0.444249010000000,  0.385866430000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.887577240000000,  0.444249010000000,  0.114133570000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.387577240000000,  0.055750990000000,  0.885866430000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.112422760000000,  0.944249010000000,  0.385866430000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.612422760000000,  0.555750990000000,  0.614133570000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.843148710000000,  0.667664700000000,  0.889756320000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.343148710000000,  0.832335300000000,  0.110243680000000 ]    mass: 15.999400    reduced_to: 42  - 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symbol: O  # 51    coordinates: [  0.982636840000000,  0.197791530000000,  0.751698710000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.482636840000000,  0.302208470000000,  0.248301290000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.982636840000000,  0.302208470000000,  0.251698710000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.482636840000000,  0.197791530000000,  0.748301290000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.017363160000000,  0.802208470000000,  0.248301290000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.517363160000000,  0.697791530000000,  0.751698710000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.603157490000000,  0.947391310000000,  0.794991650000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.103157490000000,  0.552608690000000,  0.205008350000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.396842510000000,  0.447391310000000,  0.705008350000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.896842510000000,  0.052608690000000,  0.294991650000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.396842510000000,  0.052608690000000,  0.205008350000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.896842510000000,  0.447391310000000,  0.794991650000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.603157490000000,  0.552608690000000,  0.294991650000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.103157490000000,  0.947391310000000,  0.705008350000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.972956440000000,  0.909716600000000,  0.857918480000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.472956440000000,  0.590283400000000,  0.142081520000000 ]    mass: 15.999400    reduced_to: 66  - symbol: O  # 67    coordinates: [  0.027043560000000,  0.409716600000000,  0.642081520000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.527043560000000,  0.090283400000000,  0.357918480000000 ]    mass: 15.999400    reduced_to: 68  - symbol: O  # 69    coordinates: [  0.027043560000000,  0.090283400000000,  0.142081520000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.527043560000000,  0.409716600000000,  0.857918480000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 71    coordinates: [  0.972956440000000,  0.590283400000000,  0.357918480000000 ]    mass: 15.999400    reduced_to: 71  - symbol: O  # 72    coordinates: [  0.472956440000000,  0.909716600000000,  0.642081520000000 ]    mass: 15.999400    reduced_to: 72  - symbol: O  # 73    coordinates: [  0.805187680000000,  0.892048740000000,  0.994488710000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.305187680000000,  0.607951260000000,  0.005511290000000 ]    mass: 15.999400    reduced_to: 74  - symbol: O  # 75    coordinates: [  0.194812320000000,  0.392048740000000,  0.505511290000000 ]    mass: 15.999400    reduced_to: 75  - symbol: O  # 76    coordinates: [  0.694812320000000,  0.107951260000000,  0.494488710000000 ]    mass: 15.999400    reduced_to: 76  - symbol: O  # 77    coordinates: [  0.194812320000000,  0.107951260000000,  0.005511290000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 78    coordinates: [  0.694812320000000,  0.392048740000000,  0.994488710000000 ]    mass: 15.999400    reduced_to: 78  - symbol: O  # 79    coordinates: [  0.805187680000000,  0.607951260000000,  0.494488710000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 80    coordinates: [  0.305187680000000,  0.892048740000000,  0.505511290000000 ]    mass: 15.999400    reduced_to: 80  - symbol: O  # 81    coordinates: [  0.056734260000000,  0.758044320000000,  0.998184080000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 82    coordinates: [  0.556734260000000,  0.741955680000000,  0.001815920000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 83    coordinates: [  0.943265740000000,  0.258044320000000,  0.501815920000000 ]    mass: 15.999400    reduced_to: 83  - symbol: O  # 84    coordinates: [  0.443265740000000,  0.241955680000000,  0.498184080000000 ]    mass: 15.999400    reduced_to: 84  - symbol: O  # 85    coordinates: [  0.943265740000000,  0.241955680000000,  0.001815920000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 86    coordinates: [  0.443265740000000,  0.258044320000000,  0.998184080000000 ]    mass: 15.999400    reduced_to: 86  - symbol: O  # 87    coordinates: [  0.056734260000000,  0.741955680000000,  0.498184080000000 ]    mass: 15.999400    reduced_to: 87  - symbol: O  # 88    coordinates: [  0.556734260000000,  0.758044320000000,  0.501815920000000 ]    mass: 15.999400    reduced_to: 88  - symbol: Zn # 89    coordinates: [  0.607405060000000,  0.624336740000000,  0.881053420000000 ]    mass: 65.380000    reduced_to: 89  - symbol: Zn # 90    coordinates: [  0.107405060000000,  0.875663260000000,  0.118946580000000 ]    mass: 65.380000    reduced_to: 90  - symbol: Zn # 91    coordinates: [  0.392594940000000,  0.124336740000000,  0.618946580000000 ]    mass: 65.380000    reduced_to: 91  - symbol: Zn # 92    coordinates: [  0.892594940000000,  0.375663260000000,  0.381053420000000 ]    mass: 65.380000    reduced_to: 92  - symbol: Zn # 93    coordinates: [  0.392594940000000,  0.375663260000000,  0.118946580000000 ]    mass: 65.380000    reduced_to: 93  - symbol: Zn # 94    coordinates: [  0.892594940000000,  0.124336740000000,  0.881053420000000 ]    mass: 65.380000    reduced_to: 94  - symbol: Zn # 95    coordinates: [  0.607405060000000,  0.875663260000000,  0.381053420000000 ]    mass: 65.380000    reduced_to: 95  - symbol: Zn # 96    coordinates: [  0.107405060000000,  0.624336740000000,  0.618946580000000 ]    mass: 65.380000    reduced_to: 96supercell:  lattice:  - [     8.186533150000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.689116900000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.757149399999999 ] # c  points:  - symbol: B  # 1    coordinates: [  0.158434260000000,  0.639527210000000,  0.963612990000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.658434260000000,  0.860472790000000,  0.036387010000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.841565740000000,  0.139527210000000,  0.536387010000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.341565740000000,  0.360472790000000,  0.463612990000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 5    coordinates: [  0.841565740000000,  0.360472790000000,  0.036387010000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.341565740000000,  0.139527210000000,  0.963612990000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 7    coordinates: [  0.158434260000000,  0.860472790000000,  0.463612990000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 8    coordinates: [  0.658434260000000,  0.639527210000000,  0.536387010000000 ]    mass: 10.811000    reduced_to: 8  - symbol: B  # 9    coordinates: [  0.965636920000000,  0.586786050000000,  0.830904030000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 10    coordinates: [  0.465636920000000,  0.913213950000000,  0.169095970000000 ]    mass: 10.811000    reduced_to: 10  - symbol: B  # 11    coordinates: [  0.034363080000000,  0.086786050000000,  0.669095970000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 12    coordinates: [  0.534363080000000,  0.413213950000000,  0.330904030000000 ]    mass: 10.811000    reduced_to: 12  - symbol: B  # 13    coordinates: [  0.034363080000000,  0.413213950000000,  0.169095970000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 14    coordinates: [  0.534363080000000,  0.086786050000000,  0.830904030000000 ]    mass: 10.811000    reduced_to: 14  - symbol: B  # 15    coordinates: [  0.965636920000000,  0.913213950000000,  0.330904030000000 ]    mass: 10.811000    reduced_to: 15  - symbol: B  # 16    coordinates: [  0.465636920000000,  0.586786050000000,  0.669095970000000 ]    mass: 10.811000    reduced_to: 16  - symbol: B  # 17    coordinates: [  0.030902010000000,  0.853227490000000,  0.769903840000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 18    coordinates: [  0.530902010000000,  0.646772510000000,  0.230096160000000 ]    mass: 10.811000    reduced_to: 18  - symbol: B  # 19    coordinates: [  0.969097990000000,  0.353227490000000,  0.730096160000000 ]    mass: 10.811000    reduced_to: 19  - symbol: B  # 20    coordinates: [  0.469097990000000,  0.146772510000000,  0.269903840000000 ]    mass: 10.811000    reduced_to: 20  - symbol: B  # 21    coordinates: [  0.969097990000000,  0.146772510000000,  0.230096160000000 ]    mass: 10.811000    reduced_to: 21  - symbol: B  # 22    coordinates: [  0.469097990000000,  0.353227490000000,  0.769903840000000 ]    mass: 10.811000    reduced_to: 22  - symbol: B  # 23    coordinates: [  0.030902010000000,  0.646772510000000,  0.269903840000000 ]    mass: 10.811000    reduced_to: 23  - symbol: B  # 24    coordinates: [  0.530902010000000,  0.853227490000000,  0.730096160000000 ]    mass: 10.811000    reduced_to: 24  - symbol: B  # 25    coordinates: [  0.911293370000000,  0.803152200000000,  0.936270520000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 26    coordinates: [  0.411293370000000,  0.696847800000000,  0.063729480000000 ]    mass: 10.811000    reduced_to: 26  - symbol: B  # 27    coordinates: [  0.088706630000000,  0.303152200000000,  0.563729480000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 28    coordinates: [  0.588706630000000,  0.196847800000000,  0.436270520000000 ]    mass: 10.811000    reduced_to: 28  - symbol: B  # 29    coordinates: [  0.088706630000000,  0.196847800000000,  0.063729480000000 ]    mass: 10.811000    reduced_to: 29  - symbol: B  # 30    coordinates: [  0.588706630000000,  0.303152200000000,  0.936270520000000 ]    mass: 10.811000    reduced_to: 30  - symbol: B  # 31    coordinates: [  0.911293370000000,  0.696847800000000,  0.436270520000000 ]    mass: 10.811000    reduced_to: 31  - symbol: B  # 32    coordinates: [  0.411293370000000,  0.803152200000000,  0.563729480000000 ]    mass: 10.811000    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.112422760000000,  0.555750990000000,  0.885866430000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.612422760000000,  0.944249010000000,  0.114133570000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.887577240000000,  0.055750990000000,  0.614133570000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.387577240000000,  0.444249010000000,  0.385866430000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.887577240000000,  0.444249010000000,  0.114133570000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.387577240000000,  0.055750990000000,  0.885866430000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.112422760000000,  0.944249010000000,  0.385866430000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.612422760000000,  0.555750990000000,  0.614133570000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.843148710000000,  0.667664700000000,  0.889756320000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.343148710000000,  0.832335300000000,  0.110243680000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.156851290000000,  0.167664700000000,  0.610243680000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.656851290000000,  0.332335300000000,  0.389756320000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.156851290000000,  0.332335300000000,  0.110243680000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.656851290000000,  0.167664700000000,  0.889756320000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.843148710000000,  0.832335300000000,  0.389756320000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.343148710000000,  0.667664700000000,  0.610243680000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.017363160000000,  0.697791530000000,  0.748301290000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.517363160000000,  0.802208470000000,  0.251698710000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.982636840000000,  0.197791530000000,  0.751698710000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.482636840000000,  0.302208470000000,  0.248301290000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.982636840000000,  0.302208470000000,  0.251698710000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.482636840000000,  0.197791530000000,  0.748301290000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.017363160000000,  0.802208470000000,  0.248301290000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.517363160000000,  0.697791530000000,  0.751698710000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.603157490000000,  0.947391310000000,  0.794991650000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.103157490000000,  0.552608690000000,  0.205008350000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.396842510000000,  0.447391310000000,  0.705008350000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.896842510000000,  0.052608690000000,  0.294991650000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.396842510000000,  0.052608690000000,  0.205008350000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.896842510000000,  0.447391310000000,  0.794991650000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.603157490000000,  0.552608690000000,  0.294991650000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.103157490000000,  0.947391310000000,  0.705008350000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.972956440000000,  0.909716600000000,  0.857918480000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.472956440000000,  0.590283400000000,  0.142081520000000 ]    mass: 15.999400    reduced_to: 66  - symbol: O  # 67    coordinates: [  0.027043560000000,  0.409716600000000,  0.642081520000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.527043560000000,  0.090283400000000,  0.357918480000000 ]    mass: 15.999400    reduced_to: 68  - symbol: O  # 69    coordinates: [  0.027043560000000,  0.090283400000000,  0.142081520000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.527043560000000,  0.409716600000000,  0.857918480000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 71    coordinates: [  0.972956440000000,  0.590283400000000,  0.357918480000000 ]    mass: 15.999400    reduced_to: 71  - symbol: O  # 72    coordinates: [  0.472956440000000,  0.909716600000000,  0.642081520000000 ]    mass: 15.999400    reduced_to: 72  - symbol: O  # 73    coordinates: [  0.805187680000000,  0.892048740000000,  0.994488710000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.305187680000000,  0.607951260000000,  0.005511290000000 ]    mass: 15.999400    reduced_to: 74  - symbol: O  # 75    coordinates: [  0.194812320000000,  0.392048740000000,  0.505511290000000 ]    mass: 15.999400    reduced_to: 75  - symbol: O  # 76    coordinates: [  0.694812320000000,  0.107951260000000,  0.494488710000000 ]    mass: 15.999400    reduced_to: 76  - symbol: O  # 77    coordinates: [  0.194812320000000,  0.107951260000000,  0.005511290000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 78    coordinates: [  0.694812320000000,  0.392048740000000,  0.994488710000000 ]    mass: 15.999400    reduced_to: 78  - symbol: O  # 79    coordinates: [  0.805187680000000,  0.607951260000000,  0.494488710000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 80    coordinates: [  0.305187680000000,  0.892048740000000,  0.505511290000000 ]    mass: 15.999400    reduced_to: 80  - symbol: O  # 81    coordinates: [  0.056734260000000,  0.758044320000000,  0.998184080000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 82    coordinates: [  0.556734260000000,  0.741955680000000,  0.001815920000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 83    coordinates: [  0.943265740000000,  0.258044320000000,  0.501815920000000 ]    mass: 15.999400    reduced_to: 83  - symbol: O  # 84    coordinates: [  0.443265740000000,  0.241955680000000,  0.498184080000000 ]    mass: 15.999400    reduced_to: 84  - symbol: O  # 85    coordinates: [  0.943265740000000,  0.241955680000000,  0.001815920000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 86    coordinates: [  0.443265740000000,  0.258044320000000,  0.998184080000000 ]    mass: 15.999400    reduced_to: 86  - symbol: O  # 87    coordinates: [  0.056734260000000,  0.741955680000000,  0.498184080000000 ]    mass: 15.999400    reduced_to: 87  - symbol: O  # 88    coordinates: [  0.556734260000000,  0.758044320000000,  0.501815920000000 ]    mass: 15.999400    reduced_to: 88  - symbol: Zn # 89    coordinates: [  0.607405060000000,  0.624336740000000,  0.881053420000000 ]    mass: 65.380000    reduced_to: 89  - symbol: Zn # 90    coordinates: [  0.107405060000000,  0.875663260000000,  0.118946580000000 ]    mass: 65.380000    reduced_to: 90  - symbol: Zn # 91    coordinates: [  0.392594940000000,  0.124336740000000,  0.618946580000000 ]    mass: 65.380000    reduced_to: 91  - symbol: Zn # 92    coordinates: [  0.892594940000000,  0.375663260000000,  0.381053420000000 ]    mass: 65.380000    reduced_to: 92  - symbol: Zn # 93    coordinates: [  0.392594940000000,  0.375663260000000,  0.118946580000000 ]    mass: 65.380000    reduced_to: 93  - symbol: Zn # 94    coordinates: [  0.892594940000000,  0.124336740000000,  0.881053420000000 ]    mass: 65.380000    reduced_to: 94  - symbol: Zn # 95    coordinates: [  0.607405060000000,  0.875663260000000,  0.381053420000000 ]    mass: 65.380000    reduced_to: 95  - symbol: Zn # 96    coordinates: [  0.107405060000000,  0.624336740000000,  0.618946580000000 ]    mass: 65.380000    reduced_to: 96displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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