# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bc6d8a3f-0d0e-4973-9391-0846c7436ce9/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 ZnH4SeO6 / Pbca (61) / materials id 605344](https://mdr.nims.go.jp/datasets/bbf46251-9a1e-46e8-9a85-8d1c3ae0184d)

## 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:  - [     8.947098990000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.247866399999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.243314659999999 ] # c  points:  - symbol: Zn # 1    coordinates: [  0.161545180000000,  0.674916540000000,  0.626624010000000 ]    mass: 65.380000  - symbol: Zn # 2    coordinates: [  0.338454820000000,  0.174916540000000,  0.626624010000000 ]    mass: 65.380000  - symbol: Zn # 3    coordinates: [  0.838454820000000,  0.174916540000000,  0.873375990000000 ]    mass: 65.380000  - symbol: Zn # 4    coordinates: [  0.661545180000000,  0.674916540000000,  0.873375990000000 ]    mass: 65.380000  - symbol: Zn # 5    coordinates: [  0.838454820000000,  0.325083460000000,  0.373375990000000 ]    mass: 65.380000  - symbol: Zn # 6    coordinates: [  0.338454820000000,  0.325083460000000,  0.126624010000000 ]    mass: 65.380000  - symbol: Zn # 7    coordinates: [  0.161545180000000,  0.825083460000000,  0.126624010000000 ]    mass: 65.380000  - symbol: Zn # 8    coordinates: [  0.661545180000000,  0.825083460000000,  0.373375990000000 ]    mass: 65.380000  - symbol: H  # 9    coordinates: [  0.672145040000000,  0.086117440000000,  0.679030540000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.191025060000000,  0.520912550000000,  0.052873720000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.625613650000000,  0.091992770000000,  0.041565160000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.681672000000000,  0.670948130000000,  0.630491600000000 ]    mass: 1.007940  - symbol: H  # 13    coordinates: [  0.327854960000000,  0.913882560000000,  0.320969460000000 ]    mass: 1.007940  - symbol: H  # 14    coordinates: [  0.172145040000000,  0.086117440000000,  0.820969460000000 ]    mass: 1.007940  - symbol: H  # 15    coordinates: [  0.827854960000000,  0.586117440000000,  0.679030540000000 ]    mass: 1.007940  - symbol: H  # 16    coordinates: [  0.691025060000000,  0.520912550000000,  0.447126280000000 ]    mass: 1.007940  - symbol: H  # 17    coordinates: [  0.308974940000000,  0.479087450000000,  0.552873720000000 ]    mass: 1.007940  - symbol: H  # 18    coordinates: [  0.672145040000000,  0.413882560000000,  0.179030540000000 ]    mass: 1.007940  - symbol: H  # 19    coordinates: [  0.181672000000000,  0.829051870000000,  0.369508400000000 ]    mass: 1.007940  - symbol: H  # 20    coordinates: [  0.818328000000000,  0.170948130000000,  0.630491600000000 ]    mass: 1.007940  - symbol: H  # 21    coordinates: [  0.125613650000000,  0.408007230000000,  0.958434840000000 ]    mass: 1.007940  - symbol: H  # 22    coordinates: [  0.172145040000000,  0.413882560000000,  0.320969460000000 ]    mass: 1.007940  - symbol: H  # 23    coordinates: [  0.808974940000000,  0.479087450000000,  0.947126280000000 ]    mass: 1.007940  - symbol: H  # 24    coordinates: [  0.625613650000000,  0.408007230000000,  0.541565160000000 ]    mass: 1.007940  - symbol: H  # 25    coordinates: [  0.681672000000000,  0.829051870000000,  0.130491600000000 ]    mass: 1.007940  - symbol: H  # 26    coordinates: [  0.327854960000000,  0.586117440000000,  0.820969460000000 ]    mass: 1.007940  - symbol: H  # 27    coordinates: [  0.308974940000000,  0.020912550000000,  0.052873720000000 ]    mass: 1.007940  - symbol: H  # 28    coordinates: [  0.181672000000000,  0.670948130000000,  0.869508400000000 ]    mass: 1.007940  - symbol: H  # 29    coordinates: [  0.818328000000000,  0.329051870000000,  0.130491600000000 ]    mass: 1.007940  - symbol: H  # 30    coordinates: [  0.374386350000000,  0.591992770000000,  0.458434840000000 ]    mass: 1.007940  - symbol: H  # 31    coordinates: [  0.318328000000000,  0.329051870000000,  0.369508400000000 ]    mass: 1.007940  - symbol: H  # 32    coordinates: [  0.318328000000000,  0.170948130000000,  0.869508400000000 ]    mass: 1.007940  - symbol: H  # 33    coordinates: [  0.808974940000000,  0.020912550000000,  0.447126280000000 ]    mass: 1.007940  - symbol: H  # 34    coordinates: [  0.827854960000000,  0.913882560000000,  0.179030540000000 ]    mass: 1.007940  - symbol: H  # 35    coordinates: [  0.691025060000000,  0.979087450000000,  0.947126280000000 ]    mass: 1.007940  - symbol: H  # 36    coordinates: [  0.874386350000000,  0.591992770000000,  0.041565160000000 ]    mass: 1.007940  - symbol: H  # 37    coordinates: [  0.191025060000000,  0.979087450000000,  0.552873720000000 ]    mass: 1.007940  - symbol: H  # 38    coordinates: [  0.874386350000000,  0.908007230000000,  0.541565160000000 ]    mass: 1.007940  - symbol: H  # 39    coordinates: [  0.125613650000000,  0.091992770000000,  0.458434840000000 ]    mass: 1.007940  - symbol: H  # 40    coordinates: [  0.374386350000000,  0.908007230000000,  0.958434840000000 ]    mass: 1.007940  - symbol: Se # 41    coordinates: [  0.032705160000000,  0.133239560000000,  0.154364600000000 ]    mass: 78.960000  - symbol: Se # 42    coordinates: [  0.532705160000000,  0.133239560000000,  0.345635400000000 ]    mass: 78.960000  - symbol: Se # 43    coordinates: [  0.967294840000000,  0.866760440000000,  0.845635400000000 ]    mass: 78.960000  - symbol: Se # 44    coordinates: [  0.467294840000000,  0.633239560000000,  0.154364600000000 ]    mass: 78.960000  - symbol: Se # 45    coordinates: [  0.967294840000000,  0.633239560000000,  0.345635400000000 ]    mass: 78.960000  - symbol: Se # 46    coordinates: [  0.532705160000000,  0.366760440000000,  0.845635400000000 ]    mass: 78.960000  - symbol: Se # 47    coordinates: [  0.467294840000000,  0.866760440000000,  0.654364600000000 ]    mass: 78.960000  - symbol: Se # 48    coordinates: [  0.032705160000000,  0.366760440000000,  0.654364600000000 ]    mass: 78.960000  - symbol: O  # 49    coordinates: [  0.159941820000000,  0.427676850000000,  0.047734340000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.659941820000000,  0.427676850000000,  0.452265660000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.489649950000000,  0.811083050000000,  0.805743420000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.082929490000000,  0.782442220000000,  0.943290960000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.917070510000000,  0.217557780000000,  0.056709040000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.010350050000000,  0.311083050000000,  0.805743420000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.840058180000000,  0.927676850000000,  0.452265660000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.220487680000000,  0.892531740000000,  0.303213590000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.506738200000000,  0.474624690000000,  0.140614560000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.582929490000000,  0.782442220000000,  0.556709040000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.720487680000000,  0.892531740000000,  0.196786410000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.159941820000000,  0.072323150000000,  0.547734340000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.210188520000000,  0.153585970000000,  0.107105090000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.417070510000000,  0.217557780000000,  0.443290960000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.582929490000000,  0.717557780000000,  0.056709040000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.279512320000000,  0.392531740000000,  0.303213590000000 ]    mass: 15.999400  - symbol: O  # 65    coordinates: [  0.989649950000000,  0.811083050000000,  0.694256580000000 ]    mass: 15.999400  - symbol: O  # 66    coordinates: [  0.710188520000000,  0.346414030000000,  0.892894910000000 ]    mass: 15.999400  - symbol: O  # 67    coordinates: [  0.220487680000000,  0.607468260000000,  0.803213590000000 ]    mass: 15.999400  - symbol: O  # 68    coordinates: [  0.659941820000000,  0.072323150000000,  0.952265660000000 ]    mass: 15.999400  - symbol: O  # 69    coordinates: [  0.789811480000000,  0.846414030000000,  0.892894910000000 ]    mass: 15.999400  - symbol: O  # 70    coordinates: [  0.789811480000000,  0.653585970000000,  0.392894910000000 ]    mass: 15.999400  - symbol: O  # 71    coordinates: [  0.493261800000000,  0.525375310000000,  0.859385440000000 ]    mass: 15.999400  - symbol: O  # 72    coordinates: [  0.710188520000000,  0.153585970000000,  0.392894910000000 ]    mass: 15.999400  - symbol: O  # 73    coordinates: [  0.506738200000000,  0.025375310000000,  0.640614560000000 ]    mass: 15.999400  - symbol: O  # 74    coordinates: [  0.082929490000000,  0.717557780000000,  0.443290960000000 ]    mass: 15.999400  - symbol: O  # 75    coordinates: [  0.510350050000000,  0.188916950000000,  0.194256580000000 ]    mass: 15.999400  - symbol: O  # 76    coordinates: [  0.289811480000000,  0.846414030000000,  0.607105090000000 ]    mass: 15.999400  - symbol: O  # 77    coordinates: [  0.340058180000000,  0.927676850000000,  0.047734340000000 ]    mass: 15.999400  - symbol: O  # 78    coordinates: [  0.779512320000000,  0.392531740000000,  0.196786410000000 ]    mass: 15.999400  - symbol: O  # 79    coordinates: [  0.279512320000000,  0.107468260000000,  0.803213590000000 ]    mass: 15.999400  - symbol: O  # 80    coordinates: [  0.489649950000000,  0.688916950000000,  0.305743420000000 ]    mass: 15.999400  - symbol: O  # 81    coordinates: [  0.993261800000000,  0.525375310000000,  0.640614560000000 ]    mass: 15.999400  - symbol: O  # 82    coordinates: [  0.989649950000000,  0.688916950000000,  0.194256580000000 ]    mass: 15.999400  - symbol: O  # 83    coordinates: [  0.340058180000000,  0.572323150000000,  0.547734340000000 ]    mass: 15.999400  - symbol: O  # 84    coordinates: [  0.493261800000000,  0.974624690000000,  0.359385440000000 ]    mass: 15.999400  - symbol: O  # 85    coordinates: [  0.289811480000000,  0.653585970000000,  0.107105090000000 ]    mass: 15.999400  - symbol: O  # 86    coordinates: [  0.720487680000000,  0.607468260000000,  0.696786410000000 ]    mass: 15.999400  - symbol: O  # 87    coordinates: [  0.917070510000000,  0.282442220000000,  0.556709040000000 ]    mass: 15.999400  - symbol: O  # 88    coordinates: [  0.779512320000000,  0.107468260000000,  0.696786410000000 ]    mass: 15.999400  - symbol: O  # 89    coordinates: [  0.210188520000000,  0.346414030000000,  0.607105090000000 ]    mass: 15.999400  - symbol: O  # 90    coordinates: [  0.510350050000000,  0.311083050000000,  0.694256580000000 ]    mass: 15.999400  - symbol: O  # 91    coordinates: [  0.840058180000000,  0.572323150000000,  0.952265660000000 ]    mass: 15.999400  - symbol: O  # 92    coordinates: [  0.006738200000000,  0.474624690000000,  0.359385440000000 ]    mass: 15.999400  - symbol: O  # 93    coordinates: [  0.010350050000000,  0.188916950000000,  0.305743420000000 ]    mass: 15.999400  - symbol: O  # 94    coordinates: [  0.993261800000000,  0.974624690000000,  0.140614560000000 ]    mass: 15.999400  - symbol: O  # 95    coordinates: [  0.417070510000000,  0.282442220000000,  0.943290960000000 ]    mass: 15.999400  - symbol: O  # 96    coordinates: [  0.006738200000000,  0.025375310000000,  0.859385440000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.111768071541142,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.097581287749809,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.097624649168007 ] # c*unit_cell:  lattice:  - [     8.947098990000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.247866399999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.243314659999999 ] # c  points:  - symbol: Zn # 1    coordinates: [  0.161545180000000,  0.674916540000000,  0.626624010000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 2    coordinates: [  0.338454820000000,  0.174916540000000,  0.626624010000000 ]    mass: 65.380000    reduced_to: 2  - symbol: Zn # 3    coordinates: [  0.838454820000000,  0.174916540000000,  0.873375990000000 ]    mass: 65.380000    reduced_to: 3  - symbol: Zn # 4    coordinates: [  0.661545180000000,  0.674916540000000,  0.873375990000000 ]    mass: 65.380000    reduced_to: 4  - symbol: Zn # 5    coordinates: [  0.838454820000000,  0.325083460000000,  0.373375990000000 ]    mass: 65.380000    reduced_to: 5  - symbol: Zn # 6    coordinates: [  0.338454820000000,  0.325083460000000,  0.126624010000000 ]    mass: 65.380000    reduced_to: 6  - symbol: Zn # 7    coordinates: [  0.161545180000000,  0.825083460000000,  0.126624010000000 ]    mass: 65.380000    reduced_to: 7  - symbol: Zn # 8    coordinates: [  0.661545180000000,  0.825083460000000,  0.373375990000000 ]    mass: 65.380000    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.672145040000000,  0.086117440000000,  0.679030540000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.191025060000000,  0.520912550000000,  0.052873720000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.625613650000000,  0.091992770000000,  0.041565160000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.681672000000000,  0.670948130000000,  0.630491600000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.327854960000000,  0.913882560000000,  0.320969460000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.172145040000000,  0.086117440000000,  0.820969460000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.827854960000000,  0.586117440000000,  0.679030540000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.691025060000000,  0.520912550000000,  0.447126280000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.308974940000000,  0.479087450000000,  0.552873720000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.672145040000000,  0.413882560000000,  0.179030540000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.181672000000000,  0.829051870000000,  0.369508400000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.818328000000000,  0.170948130000000,  0.630491600000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 21    coordinates: [  0.125613650000000,  0.408007230000000,  0.958434840000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.172145040000000,  0.413882560000000,  0.320969460000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 23    coordinates: [  0.808974940000000,  0.479087450000000,  0.947126280000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.625613650000000,  0.408007230000000,  0.541565160000000 ]    mass: 1.007940    reduced_to: 24  - symbol: H  # 25    coordinates: [  0.681672000000000,  0.829051870000000,  0.130491600000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 26    coordinates: [  0.327854960000000,  0.586117440000000,  0.820969460000000 ]    mass: 1.007940    reduced_to: 26  - symbol: H  # 27    coordinates: [  0.308974940000000,  0.020912550000000,  0.052873720000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 28    coordinates: [  0.181672000000000,  0.670948130000000,  0.869508400000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 29    coordinates: [  0.818328000000000,  0.329051870000000,  0.130491600000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 30    coordinates: [  0.374386350000000,  0.591992770000000,  0.458434840000000 ]    mass: 1.007940    reduced_to: 30  - symbol: H  # 31    coordinates: [  0.318328000000000,  0.329051870000000,  0.369508400000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 32    coordinates: [  0.318328000000000,  0.170948130000000,  0.869508400000000 ]    mass: 1.007940    reduced_to: 32  - symbol: H  # 33    coordinates: [  0.808974940000000,  0.020912550000000,  0.447126280000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 34    coordinates: [  0.827854960000000,  0.913882560000000,  0.179030540000000 ]    mass: 1.007940    reduced_to: 34  - symbol: H  # 35    coordinates: [  0.691025060000000,  0.979087450000000,  0.947126280000000 ]    mass: 1.007940    reduced_to: 35  - symbol: H  # 36    coordinates: [  0.874386350000000,  0.591992770000000,  0.041565160000000 ]    mass: 1.007940    reduced_to: 36  - symbol: H  # 37    coordinates: [  0.191025060000000,  0.979087450000000,  0.552873720000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 38    coordinates: [  0.874386350000000,  0.908007230000000,  0.541565160000000 ]    mass: 1.007940    reduced_to: 38  - symbol: H  # 39    coordinates: [  0.125613650000000,  0.091992770000000,  0.458434840000000 ]    mass: 1.007940    reduced_to: 39  - symbol: H  # 40    coordinates: [  0.374386350000000,  0.908007230000000,  0.958434840000000 ]    mass: 1.007940    reduced_to: 40  - symbol: Se # 41    coordinates: [  0.032705160000000,  0.133239560000000,  0.154364600000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 42    coordinates: [  0.532705160000000,  0.133239560000000,  0.345635400000000 ]    mass: 78.960000    reduced_to: 42  - symbol: Se # 43    coordinates: [  0.967294840000000,  0.866760440000000,  0.845635400000000 ]    mass: 78.960000    reduced_to: 43  - symbol: Se # 44    coordinates: [  0.467294840000000,  0.633239560000000,  0.154364600000000 ]    mass: 78.960000    reduced_to: 44  - symbol: Se # 45    coordinates: [  0.967294840000000,  0.633239560000000,  0.345635400000000 ]    mass: 78.960000    reduced_to: 45  - symbol: Se # 46    coordinates: [  0.532705160000000,  0.366760440000000,  0.845635400000000 ]    mass: 78.960000    reduced_to: 46  - symbol: Se # 47    coordinates: [  0.467294840000000,  0.866760440000000,  0.654364600000000 ]    mass: 78.960000    reduced_to: 47  - symbol: Se # 48    coordinates: [  0.032705160000000,  0.366760440000000,  0.654364600000000 ]    mass: 78.960000    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.159941820000000,  0.427676850000000,  0.047734340000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.659941820000000,  0.427676850000000,  0.452265660000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.489649950000000,  0.811083050000000,  0.805743420000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.082929490000000,  0.782442220000000,  0.943290960000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.917070510000000,  0.217557780000000,  0.056709040000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.010350050000000,  0.311083050000000,  0.805743420000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.840058180000000,  0.927676850000000,  0.452265660000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.220487680000000,  0.892531740000000,  0.303213590000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.506738200000000,  0.474624690000000,  0.140614560000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.582929490000000,  0.782442220000000,  0.556709040000000 ]    mass: 15.999400    reduced_to: 58  - 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symbol: O  # 67    coordinates: [  0.220487680000000,  0.607468260000000,  0.803213590000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.659941820000000,  0.072323150000000,  0.952265660000000 ]    mass: 15.999400    reduced_to: 68  - symbol: O  # 69    coordinates: [  0.789811480000000,  0.846414030000000,  0.892894910000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.789811480000000,  0.653585970000000,  0.392894910000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 71    coordinates: [  0.493261800000000,  0.525375310000000,  0.859385440000000 ]    mass: 15.999400    reduced_to: 71  - symbol: O  # 72    coordinates: [  0.710188520000000,  0.153585970000000,  0.392894910000000 ]    mass: 15.999400    reduced_to: 72  - symbol: O  # 73    coordinates: [  0.506738200000000,  0.025375310000000,  0.640614560000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.082929490000000,  0.717557780000000,  0.443290960000000 ]    mass: 15.999400    reduced_to: 74  - symbol: O  # 75    coordinates: [  0.510350050000000,  0.188916950000000,  0.194256580000000 ]    mass: 15.999400    reduced_to: 75  - symbol: O  # 76    coordinates: [  0.289811480000000,  0.846414030000000,  0.607105090000000 ]    mass: 15.999400    reduced_to: 76  - symbol: O  # 77    coordinates: [  0.340058180000000,  0.927676850000000,  0.047734340000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 78    coordinates: [  0.779512320000000,  0.392531740000000,  0.196786410000000 ]    mass: 15.999400    reduced_to: 78  - symbol: O  # 79    coordinates: [  0.279512320000000,  0.107468260000000,  0.803213590000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 80    coordinates: [  0.489649950000000,  0.688916950000000,  0.305743420000000 ]    mass: 15.999400    reduced_to: 80  - symbol: O  # 81    coordinates: [  0.993261800000000,  0.525375310000000,  0.640614560000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 82    coordinates: [  0.989649950000000,  0.688916950000000,  0.194256580000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 83    coordinates: [  0.340058180000000,  0.572323150000000,  0.547734340000000 ]    mass: 15.999400    reduced_to: 83  - symbol: O  # 84    coordinates: [  0.493261800000000,  0.974624690000000,  0.359385440000000 ]    mass: 15.999400    reduced_to: 84  - symbol: O  # 85    coordinates: [  0.289811480000000,  0.653585970000000,  0.107105090000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 86    coordinates: [  0.720487680000000,  0.607468260000000,  0.696786410000000 ]    mass: 15.999400    reduced_to: 86  - symbol: O  # 87    coordinates: [  0.917070510000000,  0.282442220000000,  0.556709040000000 ]    mass: 15.999400    reduced_to: 87  - symbol: O  # 88    coordinates: [  0.779512320000000,  0.107468260000000,  0.696786410000000 ]    mass: 15.999400    reduced_to: 88  - symbol: O  # 89    coordinates: [  0.210188520000000,  0.346414030000000,  0.607105090000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 90    coordinates: [  0.510350050000000,  0.311083050000000,  0.694256580000000 ]    mass: 15.999400    reduced_to: 90  - symbol: O  # 91    coordinates: [  0.840058180000000,  0.572323150000000,  0.952265660000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 92    coordinates: [  0.006738200000000,  0.474624690000000,  0.359385440000000 ]    mass: 15.999400    reduced_to: 92  - symbol: O  # 93    coordinates: [  0.010350050000000,  0.188916950000000,  0.305743420000000 ]    mass: 15.999400    reduced_to: 93  - symbol: O  # 94    coordinates: [  0.993261800000000,  0.974624690000000,  0.140614560000000 ]    mass: 15.999400    reduced_to: 94  - symbol: O  # 95    coordinates: [  0.417070510000000,  0.282442220000000,  0.943290960000000 ]    mass: 15.999400    reduced_to: 95  - symbol: O  # 96    coordinates: [  0.006738200000000,  0.025375310000000,  0.859385440000000 ]    mass: 15.999400    reduced_to: 96supercell:  lattice:  - [     8.947098990000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.247866399999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.243314659999999 ] # c  points:  - symbol: Zn # 1    coordinates: [  0.161545180000000,  0.674916540000000,  0.626624010000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 2    coordinates: [  0.338454820000000,  0.174916540000000,  0.626624010000000 ]    mass: 65.380000    reduced_to: 2  - symbol: Zn # 3    coordinates: [  0.838454820000000,  0.174916540000000,  0.873375990000000 ]    mass: 65.380000    reduced_to: 3  - symbol: Zn # 4    coordinates: [  0.661545180000000,  0.674916540000000,  0.873375990000000 ]    mass: 65.380000    reduced_to: 4  - symbol: Zn # 5    coordinates: [  0.838454820000000,  0.325083460000000,  0.373375990000000 ]    mass: 65.380000    reduced_to: 5  - symbol: Zn # 6    coordinates: [  0.338454820000000,  0.325083460000000,  0.126624010000000 ]    mass: 65.380000    reduced_to: 6  - symbol: Zn # 7    coordinates: [  0.161545180000000,  0.825083460000000,  0.126624010000000 ]    mass: 65.380000    reduced_to: 7  - symbol: Zn # 8    coordinates: [  0.661545180000000,  0.825083460000000,  0.373375990000000 ]    mass: 65.380000    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.672145040000000,  0.086117440000000,  0.679030540000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.191025060000000,  0.520912550000000,  0.052873720000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.625613650000000,  0.091992770000000,  0.041565160000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.681672000000000,  0.670948130000000,  0.630491600000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.327854960000000,  0.913882560000000,  0.320969460000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.172145040000000,  0.086117440000000,  0.820969460000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.827854960000000,  0.586117440000000,  0.679030540000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.691025060000000,  0.520912550000000,  0.447126280000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.308974940000000,  0.479087450000000,  0.552873720000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.672145040000000,  0.413882560000000,  0.179030540000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.181672000000000,  0.829051870000000,  0.369508400000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.818328000000000,  0.170948130000000,  0.630491600000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 21    coordinates: [  0.125613650000000,  0.408007230000000,  0.958434840000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.172145040000000,  0.413882560000000,  0.320969460000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 23    coordinates: [  0.808974940000000,  0.479087450000000,  0.947126280000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.625613650000000,  0.408007230000000,  0.541565160000000 ]    mass: 1.007940    reduced_to: 24  - symbol: H  # 25    coordinates: [  0.681672000000000,  0.829051870000000,  0.130491600000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 26    coordinates: [  0.327854960000000,  0.586117440000000,  0.820969460000000 ]    mass: 1.007940    reduced_to: 26  - symbol: H  # 27    coordinates: [  0.308974940000000,  0.020912550000000,  0.052873720000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 28    coordinates: [  0.181672000000000,  0.670948130000000,  0.869508400000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 29    coordinates: [  0.818328000000000,  0.329051870000000,  0.130491600000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 30    coordinates: [  0.374386350000000,  0.591992770000000,  0.458434840000000 ]    mass: 1.007940    reduced_to: 30  - symbol: H  # 31    coordinates: [  0.318328000000000,  0.329051870000000,  0.369508400000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 32    coordinates: [  0.318328000000000,  0.170948130000000,  0.869508400000000 ]    mass: 1.007940    reduced_to: 32  - symbol: H  # 33    coordinates: [  0.808974940000000,  0.020912550000000,  0.447126280000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 34    coordinates: [  0.827854960000000,  0.913882560000000,  0.179030540000000 ]    mass: 1.007940    reduced_to: 34  - symbol: H  # 35    coordinates: [  0.691025060000000,  0.979087450000000,  0.947126280000000 ]    mass: 1.007940    reduced_to: 35  - symbol: H  # 36    coordinates: [  0.874386350000000,  0.591992770000000,  0.041565160000000 ]    mass: 1.007940    reduced_to: 36  - symbol: H  # 37    coordinates: [  0.191025060000000,  0.979087450000000,  0.552873720000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 38    coordinates: [  0.874386350000000,  0.908007230000000,  0.541565160000000 ]    mass: 1.007940    reduced_to: 38  - symbol: H  # 39    coordinates: [  0.125613650000000,  0.091992770000000,  0.458434840000000 ]    mass: 1.007940    reduced_to: 39  - symbol: H  # 40    coordinates: [  0.374386350000000,  0.908007230000000,  0.958434840000000 ]    mass: 1.007940    reduced_to: 40  - symbol: Se # 41    coordinates: [  0.032705160000000,  0.133239560000000,  0.154364600000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 42    coordinates: [  0.532705160000000,  0.133239560000000,  0.345635400000000 ]    mass: 78.960000    reduced_to: 42  - symbol: Se # 43    coordinates: [  0.967294840000000,  0.866760440000000,  0.845635400000000 ]    mass: 78.960000    reduced_to: 43  - symbol: Se # 44    coordinates: [  0.467294840000000,  0.633239560000000,  0.154364600000000 ]    mass: 78.960000    reduced_to: 44  - symbol: Se # 45    coordinates: [  0.967294840000000,  0.633239560000000,  0.345635400000000 ]    mass: 78.960000    reduced_to: 45  - symbol: Se # 46    coordinates: [  0.532705160000000,  0.366760440000000,  0.845635400000000 ]    mass: 78.960000    reduced_to: 46  - symbol: Se # 47    coordinates: [  0.467294840000000,  0.866760440000000,  0.654364600000000 ]    mass: 78.960000    reduced_to: 47  - symbol: Se # 48    coordinates: [  0.032705160000000,  0.366760440000000,  0.654364600000000 ]    mass: 78.960000    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.159941820000000,  0.427676850000000,  0.047734340000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.659941820000000,  0.427676850000000,  0.452265660000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.489649950000000,  0.811083050000000,  0.805743420000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.082929490000000,  0.782442220000000,  0.943290960000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.917070510000000,  0.217557780000000,  0.056709040000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.010350050000000,  0.311083050000000,  0.805743420000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.840058180000000,  0.927676850000000,  0.452265660000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.220487680000000,  0.892531740000000,  0.303213590000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.506738200000000,  0.474624690000000,  0.140614560000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.582929490000000,  0.782442220000000,  0.556709040000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.720487680000000,  0.892531740000000,  0.196786410000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.159941820000000,  0.072323150000000,  0.547734340000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.210188520000000,  0.153585970000000,  0.107105090000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.417070510000000,  0.217557780000000,  0.443290960000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.582929490000000,  0.717557780000000,  0.056709040000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.279512320000000,  0.392531740000000,  0.303213590000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.989649950000000,  0.811083050000000,  0.694256580000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.710188520000000,  0.346414030000000,  0.892894910000000 ]    mass: 15.999400    reduced_to: 66  - symbol: O  # 67    coordinates: [  0.220487680000000,  0.607468260000000,  0.803213590000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.659941820000000,  0.072323150000000,  0.952265660000000 ]    mass: 15.999400    reduced_to: 68  - symbol: O  # 69    coordinates: [  0.789811480000000,  0.846414030000000,  0.892894910000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.789811480000000,  0.653585970000000,  0.392894910000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 71    coordinates: [  0.493261800000000,  0.525375310000000,  0.859385440000000 ]    mass: 15.999400    reduced_to: 71  - symbol: O  # 72    coordinates: [  0.710188520000000,  0.153585970000000,  0.392894910000000 ]    mass: 15.999400    reduced_to: 72  - symbol: O  # 73    coordinates: [  0.506738200000000,  0.025375310000000,  0.640614560000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.082929490000000,  0.717557780000000,  0.443290960000000 ]    mass: 15.999400    reduced_to: 74  - symbol: O  # 75    coordinates: [  0.510350050000000,  0.188916950000000,  0.194256580000000 ]    mass: 15.999400    reduced_to: 75  - symbol: O  # 76    coordinates: [  0.289811480000000,  0.846414030000000,  0.607105090000000 ]    mass: 15.999400    reduced_to: 76  - symbol: O  # 77    coordinates: [  0.340058180000000,  0.927676850000000,  0.047734340000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 78    coordinates: [  0.779512320000000,  0.392531740000000,  0.196786410000000 ]    mass: 15.999400    reduced_to: 78  - symbol: O  # 79    coordinates: [  0.279512320000000,  0.107468260000000,  0.803213590000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 80    coordinates: [  0.489649950000000,  0.688916950000000,  0.305743420000000 ]    mass: 15.999400    reduced_to: 80  - 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