# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/43d88126-f8ec-4e88-abe6-268e23ddc5be/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 Cs3Zr7BCl20 / R-3c (167) / materials id 567781](https://mdr.nims.go.jp/datasets/e936594b-3e8a-4e21-ac57-9948f7fc1b65)

## 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: "R-3c"  number: 167  Hall_symbol: "-R 3 2\"c"primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.369108613333339,     3.677206576666662,    11.513202543333321 ] # a  - [    -6.369108616666660,     3.677206576666662,    11.513202543333321 ] # b  - [     0.000000003333340,    -7.354413153333336,    11.513202543333321 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 132.905452  - symbol: Cs # 2    coordinates: [  0.500000000000000,  1.000000000000000,  0.500000000000000 ]    mass: 132.905452  - symbol: Cs # 3    coordinates: [  0.000000000000000,  0.500000010000000,  0.000000000000000 ]    mass: 132.905452  - symbol: Cs # 4    coordinates: [  1.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 132.905452  - symbol: Cs # 5    coordinates: [  0.500000000000000,  0.000000010000000,  0.000000000000000 ]    mass: 132.905452  - symbol: Cs # 6    coordinates: [  1.000000000000000,  0.000000010000000,  0.500000000000000 ]    mass: 132.905452  - symbol: Zr # 7    coordinates: [  0.613369810000000,  0.320183370000000,  0.450834900000000 ]    mass: 91.224000  - symbol: Zr # 8    coordinates: [  0.549165090000000,  0.386630190000001,  0.679816630000000 ]    mass: 91.224000  - symbol: Zr # 9    coordinates: [  0.679816630000000,  0.549165090000001,  0.386630190000000 ]    mass: 91.224000  - symbol: Zr # 10    coordinates: [  0.113369810000000,  0.950834910000001,  0.820183370000000 ]    mass: 91.224000  - symbol: Zr # 11    coordinates: [  0.250000000000000,  0.250000000000001,  0.250000000000000 ]    mass: 91.224000  - symbol: Zr # 12    coordinates: [  0.450834900000000,  0.613369820000000,  0.320183360000000 ]    mass: 91.224000  - symbol: Zr # 13    coordinates: [  0.049165100000000,  0.179816640000000,  0.886630190000000 ]    mass: 91.224000  - symbol: Zr # 14    coordinates: [  0.886630190000000,  0.049165100000000,  0.179816640000000 ]    mass: 91.224000  - symbol: Zr # 15    coordinates: [  0.179816640000000,  0.886630190000000,  0.049165100000000 ]    mass: 91.224000  - symbol: Zr # 16    coordinates: [  0.386630190000000,  0.679816630000001,  0.549165090000000 ]    mass: 91.224000  - symbol: Zr # 17    coordinates: [  0.950834910000000,  0.820183370000001,  0.113369810000000 ]    mass: 91.224000  - symbol: Zr # 18    coordinates: [  0.320183360000000,  0.450834910000000,  0.613369810000000 ]    mass: 91.224000  - symbol: Zr # 19    coordinates: [  0.820183370000000,  0.113369810000001,  0.950834910000000 ]    mass: 91.224000  - symbol: Zr # 20    coordinates: [  0.750000000000000,  0.749999990000000,  0.750000000000000 ]    mass: 91.224000  - symbol: B  # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 10.811000  - symbol: B  # 22    coordinates: [  0.500000000000000,  0.500000010000000,  0.500000000000000 ]    mass: 10.811000  - symbol: Cl # 23    coordinates: [  0.823213290000000,  0.854197450000000,  0.323824150000000 ]    mass: 35.453000  - symbol: Cl # 24    coordinates: [  0.145802570000000,  0.676175840000001,  0.176786720000000 ]    mass: 35.453000  - symbol: Cl # 25    coordinates: [  0.750594470000000,  0.429156130000001,  0.573246220000000 ]    mass: 35.453000  - symbol: Cl # 26    coordinates: [  0.820660010000000,  0.820660000000000,  0.820660010000000 ]    mass: 35.453000  - symbol: Cl # 27    coordinates: [  0.570843870000000,  0.426753780000000,  0.249405520000000 ]    mass: 35.453000  - symbol: Cl # 28    coordinates: [  0.429156130000000,  0.573246220000001,  0.750594470000000 ]    mass: 35.453000  - symbol: Cl # 29    coordinates: [  0.249405520000000,  0.570843870000000,  0.426753780000000 ]    mass: 35.453000  - symbol: Cl # 30    coordinates: [  0.354197430000000,  0.323213300000000,  0.823824140000000 ]    mass: 35.453000  - symbol: Cl # 31    coordinates: [  0.929156130000000,  0.250594460000000,  0.073246220000000 ]    mass: 35.453000  - symbol: Cl # 32    coordinates: [  0.250000000000000,  0.894523570000001,  0.605476430000000 ]    mass: 35.453000  - symbol: Cl # 33    coordinates: [  0.573246220000000,  0.750594470000001,  0.429156130000000 ]    mass: 35.453000  - symbol: Cl # 34    coordinates: [  0.064453020000000,  0.250000000000001,  0.435546980000000 ]    mass: 35.453000  - symbol: Cl # 35    coordinates: [  0.250000000000000,  0.435546980000001,  0.064453020000000 ]    mass: 35.453000  - symbol: Cl # 36    coordinates: [  0.179340000000000,  0.179340000000001,  0.179340000000000 ]    mass: 35.453000  - symbol: Cl # 37    coordinates: [  0.176786720000000,  0.145802550000001,  0.676175860000000 ]    mass: 35.453000  - symbol: Cl # 38    coordinates: [  0.894523570000000,  0.605476430000001,  0.250000000000000 ]    mass: 35.453000  - symbol: Cl # 39    coordinates: [  0.564453020000000,  0.935546970000000,  0.750000000000000 ]    mass: 35.453000  - symbol: Cl # 40    coordinates: [  0.676175860000000,  0.176786700000001,  0.145802570000000 ]    mass: 35.453000  - symbol: Cl # 41    coordinates: [  0.176175850000000,  0.645802550000001,  0.676786720000000 ]    mass: 35.453000  - symbol: Cl # 42    coordinates: [  0.645802570000000,  0.676786700000000,  0.176175850000000 ]    mass: 35.453000  - symbol: Cl # 43    coordinates: [  0.926753780000000,  0.070843870000001,  0.749405530000000 ]    mass: 35.453000  - symbol: Cl # 44    coordinates: [  0.935546970000000,  0.750000000000000,  0.564453020000000 ]    mass: 35.453000  - symbol: Cl # 45    coordinates: [  0.435546980000000,  0.064453020000001,  0.250000000000000 ]    mass: 35.453000  - symbol: Cl # 46    coordinates: [  0.676786720000000,  0.176175830000000,  0.645802570000000 ]    mass: 35.453000  - symbol: Cl # 47    coordinates: [  0.750000000000000,  0.564453020000000,  0.935546970000000 ]    mass: 35.453000  - symbol: Cl # 48    coordinates: [  0.070843870000000,  0.749405530000001,  0.926753780000000 ]    mass: 35.453000  - symbol: Cl # 49    coordinates: [  0.073246220000000,  0.929156120000000,  0.250594470000000 ]    mass: 35.453000  - symbol: Cl # 50    coordinates: [  0.323213280000000,  0.823824160000000,  0.354197430000000 ]    mass: 35.453000  - symbol: Cl # 51    coordinates: [  0.320660000000000,  0.320660000000001,  0.320660000000000 ]    mass: 35.453000  - symbol: Cl # 52    coordinates: [  0.605476430000000,  0.250000000000001,  0.894523570000000 ]    mass: 35.453000  - symbol: Cl # 53    coordinates: [  0.679340000000000,  0.679339990000000,  0.679340000000000 ]    mass: 35.453000  - symbol: Cl # 54    coordinates: [  0.426753780000000,  0.249405520000000,  0.570843870000000 ]    mass: 35.453000  - symbol: Cl # 55    coordinates: [  0.750000000000000,  0.105476420000000,  0.394523570000000 ]    mass: 35.453000  - symbol: Cl # 56    coordinates: [  0.250594470000000,  0.073246210000000,  0.929156130000000 ]    mass: 35.453000  - symbol: Cl # 57    coordinates: [  0.749405530000000,  0.926753780000001,  0.070843870000000 ]    mass: 35.453000  - symbol: Cl # 58    coordinates: [  0.105476430000000,  0.394523560000000,  0.750000000000000 ]    mass: 35.453000  - symbol: Cl # 59    coordinates: [  0.394523570000000,  0.749999990000000,  0.105476430000000 ]    mass: 35.453000  - symbol: Cl # 60    coordinates: [  0.854197430000000,  0.323824170000000,  0.823213290000000 ]    mass: 35.453000  - symbol: Cl # 61    coordinates: [  0.823824140000000,  0.354197450000000,  0.323213280000000 ]    mass: 35.453000  - symbol: Cl # 62    coordinates: [  0.323824150000000,  0.823213310000000,  0.854197430000000 ]    mass: 35.453000  reciprocal_lattice: # without 2pi  - [     0.078503921070280,     0.045324259957293,     0.028952268674049 ] # a*  - [    -0.078503921070280,     0.045324259886130,     0.028952268674049 ] # b*  - [     0.000000000000000,    -0.090648519843423,     0.028952268674049 ] # c*unit_cell:  lattice:  - [    12.738217230000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -6.369108620000000,    11.031619729999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    34.539607629999999 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 3    coordinates: [  0.833333330000000,  0.166666670000000,  0.166666670000000 ]    mass: 132.905452    reduced_to: 3  - symbol: Cs # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 4  - symbol: Cs # 5    coordinates: [  0.333333330000000,  0.166666670000000,  0.166666670000000 ]    mass: 132.905452    reduced_to: 5  - symbol: Cs # 6    coordinates: [  0.833333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 132.905452    reduced_to: 6  - symbol: Cs # 7    coordinates: [  0.166666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 8    coordinates: [  0.166666670000000,  0.833333330000000,  0.333333330000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 3  - symbol: Cs # 10    coordinates: [  0.666666670000000,  0.833333330000000,  0.333333330000000 ]    mass: 132.905452    reduced_to: 4  - symbol: Cs # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 5  - symbol: Cs # 12    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 6  - symbol: Cs # 13    coordinates: [  0.833333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 14    coordinates: [  0.833333330000000,  0.166666670000000,  0.666666670000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 15    coordinates: [  0.166666670000000,  0.833333330000000,  0.833333330000000 ]    mass: 132.905452    reduced_to: 3  - symbol: Cs # 16    coordinates: [  0.333333330000000,  0.166666670000000,  0.666666670000000 ]    mass: 132.905452    reduced_to: 4  - symbol: Cs # 17    coordinates: [  0.666666670000000,  0.833333330000000,  0.833333330000000 ]    mass: 132.905452    reduced_to: 5  - symbol: Cs # 18    coordinates: [  0.166666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 132.905452    reduced_to: 6  - symbol: Zr # 19    coordinates: [  0.485240450000000,  0.677294460000000,  0.128129360000000 ]    mass: 91.224000    reduced_to: 19  - symbol: Zr # 20    coordinates: [  0.343961120000000,  0.525387340000000,  0.205203970000000 ]    mass: 91.224000    reduced_to: 20  - symbol: Zr # 21    coordinates: [  0.474612660000000,  0.818573780000000,  0.205203970000000 ]    mass: 91.224000    reduced_to: 21  - symbol: Zr # 22    coordinates: [  0.818573780000000,  0.474612660000000,  0.294796030000000 ]    mass: 91.224000    reduced_to: 22  - symbol: Zr # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 91.224000    reduced_to: 23  - symbol: Zr # 24    coordinates: [  0.322705540000000,  0.807946000000000,  0.128129360000000 ]    mass: 91.224000    reduced_to: 24  - symbol: Zr # 25    coordinates: [  0.010627790000000,  0.151907120000000,  0.038537310000000 ]    mass: 91.224000    reduced_to: 25  - symbol: Zr # 26    coordinates: [  0.848092880000000,  0.858720670000000,  0.038537310000000 ]    mass: 91.224000    reduced_to: 26  - symbol: Zr # 27    coordinates: [  0.141279330000000,  0.989372210000000,  0.038537310000000 ]    mass: 91.224000    reduced_to: 27  - symbol: Zr # 28    coordinates: [  0.181426220000000,  0.656038880000000,  0.205203970000000 ]    mass: 91.224000    reduced_to: 28  - symbol: Zr # 29    coordinates: [  0.656038880000000,  0.181426220000000,  0.294796030000000 ]    mass: 91.224000    reduced_to: 29  - symbol: Zr # 30    coordinates: [  0.192054000000000,  0.514759550000000,  0.128129360000000 ]    mass: 91.224000    reduced_to: 30  - symbol: Zr # 31    coordinates: [  0.525387340000000,  0.343961120000000,  0.294796030000000 ]    mass: 91.224000    reduced_to: 31  - symbol: Zr # 32    coordinates: [  0.666666670000000,  0.333333330000000,  0.083333330000000 ]    mass: 91.224000    reduced_to: 32  - symbol: Zr # 33    coordinates: [  0.151907120000000,  0.010627790000000,  0.461462690000000 ]    mass: 91.224000    reduced_to: 19  - symbol: Zr # 34    coordinates: [  0.010627790000000,  0.858720670000000,  0.538537310000000 ]    mass: 91.224000    reduced_to: 20  - symbol: Zr # 35    coordinates: [  0.141279330000000,  0.151907120000000,  0.538537310000000 ]    mass: 91.224000    reduced_to: 21  - symbol: Zr # 36    coordinates: [  0.485240450000000,  0.807946000000000,  0.628129360000000 ]    mass: 91.224000    reduced_to: 22  - symbol: Zr # 37    coordinates: [  0.666666670000000,  0.333333330000000,  0.583333330000000 ]    mass: 91.224000    reduced_to: 23  - symbol: Zr # 38    coordinates: [  0.989372210000000,  0.141279330000000,  0.461462690000000 ]    mass: 91.224000    reduced_to: 24  - symbol: Zr # 39    coordinates: [  0.677294460000000,  0.485240450000000,  0.371870640000000 ]    mass: 91.224000    reduced_to: 25  - symbol: Zr # 40    coordinates: [  0.514759550000000,  0.192054000000000,  0.371870640000000 ]    mass: 91.224000    reduced_to: 26  - symbol: Zr # 41    coordinates: [  0.807946000000000,  0.322705540000000,  0.371870640000000 ]    mass: 91.224000    reduced_to: 27  - symbol: Zr # 42    coordinates: [  0.848092880000000,  0.989372210000000,  0.538537310000000 ]    mass: 91.224000    reduced_to: 28  - symbol: Zr # 43    coordinates: [  0.322705540000000,  0.514759550000000,  0.628129360000000 ]    mass: 91.224000    reduced_to: 29  - symbol: Zr # 44    coordinates: [  0.858720670000000,  0.848092880000000,  0.461462690000000 ]    mass: 91.224000    reduced_to: 30  - symbol: Zr # 45    coordinates: [  0.192054000000000,  0.677294460000000,  0.628129360000000 ]    mass: 91.224000    reduced_to: 31  - symbol: Zr # 46    coordinates: [  0.333333330000000,  0.666666670000000,  0.416666670000000 ]    mass: 91.224000    reduced_to: 32  - symbol: Zr # 47    coordinates: [  0.818573780000000,  0.343961120000000,  0.794796030000000 ]    mass: 91.224000    reduced_to: 19  - symbol: Zr # 48    coordinates: [  0.677294460000000,  0.192054000000000,  0.871870640000000 ]    mass: 91.224000    reduced_to: 20  - symbol: Zr # 49    coordinates: [  0.807946000000000,  0.485240450000000,  0.871870640000000 ]    mass: 91.224000    reduced_to: 21  - symbol: Zr # 50    coordinates: [  0.151907120000000,  0.141279330000000,  0.961462690000000 ]    mass: 91.224000    reduced_to: 22  - symbol: Zr # 51    coordinates: [  0.333333330000000,  0.666666670000000,  0.916666670000000 ]    mass: 91.224000    reduced_to: 23  - symbol: Zr # 52    coordinates: [  0.656038880000000,  0.474612660000000,  0.794796030000000 ]    mass: 91.224000    reduced_to: 24  - symbol: Zr # 53    coordinates: [  0.343961120000000,  0.818573780000000,  0.705203970000000 ]    mass: 91.224000    reduced_to: 25  - symbol: Zr # 54    coordinates: [  0.181426220000000,  0.525387340000000,  0.705203970000000 ]    mass: 91.224000    reduced_to: 26  - symbol: Zr # 55    coordinates: [  0.474612660000000,  0.656038880000000,  0.705203970000000 ]    mass: 91.224000    reduced_to: 27  - symbol: Zr # 56    coordinates: [  0.514759550000000,  0.322705540000000,  0.871870640000000 ]    mass: 91.224000    reduced_to: 28  - symbol: Zr # 57    coordinates: [  0.989372210000000,  0.848092880000000,  0.961462690000000 ]    mass: 91.224000    reduced_to: 29  - symbol: Zr # 58    coordinates: [  0.525387340000000,  0.181426220000000,  0.794796030000000 ]    mass: 91.224000    reduced_to: 30  - symbol: Zr # 59    coordinates: [  0.858720670000000,  0.010627790000000,  0.961462690000000 ]    mass: 91.224000    reduced_to: 31  - symbol: Zr # 60    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 91.224000    reduced_to: 32  - symbol: B  # 61    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 61  - symbol: B  # 62    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 10.811000    reduced_to: 62  - symbol: B  # 63    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 10.811000    reduced_to: 61  - symbol: B  # 64    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 62  - symbol: B  # 65    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 10.811000    reduced_to: 61  - symbol: B  # 66    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 10.811000    reduced_to: 62  - symbol: Cl # 67    coordinates: [  0.822801660000000,  0.676587480000000,  0.000411630000000 ]    mass: 35.453000    reduced_to: 67  - symbol: Cl # 68    coordinates: [  0.812880860000000,  0.156134990000000,  0.332921710000000 ]    mass: 35.453000    reduced_to: 68  - symbol: Cl # 69    coordinates: [  0.499595530000000,  0.677752720000000,  0.250998940000000 ]    mass: 35.453000    reduced_to: 69  - symbol: Cl # 70    coordinates: [  0.666666670000000,  0.333333330000000,  0.153993340000000 ]    mass: 35.453000    reduced_to: 70  - symbol: Cl # 71    coordinates: [  0.488509480000000,  0.832928870000000,  0.082334390000000 ]    mass: 35.453000    reduced_to: 71  - symbol: Cl # 72    coordinates: [  0.178157190000000,  0.500404470000000,  0.250998940000000 ]    mass: 35.453000    reduced_to: 72  - symbol: Cl # 73    coordinates: [  0.167071130000000,  0.655580610000000,  0.082334390000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 74    coordinates: [  0.187119140000000,  0.343254150000000,  0.167078290000000 ]    mass: 35.453000    reduced_to: 74  - symbol: Cl # 75    coordinates: [  0.844823860000000,  0.011086050000000,  0.084332270000000 ]    mass: 35.453000    reduced_to: 75  - symbol: Cl # 76    coordinates: [  0.000000000000000,  0.644523570000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 76  - symbol: Cl # 77    coordinates: [  0.322247280000000,  0.821842810000000,  0.250998940000000 ]    mass: 35.453000    reduced_to: 77  - symbol: Cl # 78    coordinates: [  0.814453020000000,  0.814453020000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 78  - symbol: Cl # 79    coordinates: [  0.000000000000000,  0.185546980000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 79  - 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symbol: Cl # 168    coordinates: [  0.185546980000000,  0.185546980000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 88  - symbol: Cl # 169    coordinates: [  0.518880310000000,  0.666666670000000,  0.916666670000000 ]    mass: 35.453000    reduced_to: 89  - symbol: Cl # 170    coordinates: [  0.843865010000000,  0.187119140000000,  0.832921710000000 ]    mass: 35.453000    reduced_to: 90  - symbol: Cl # 171    coordinates: [  0.000000000000000,  0.814453020000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 91  - symbol: Cl # 172    coordinates: [  0.155176140000000,  0.988913950000000,  0.915667730000000 ]    mass: 35.453000    reduced_to: 92  - symbol: Cl # 173    coordinates: [  0.322247280000000,  0.500404470000000,  0.750998940000000 ]    mass: 35.453000    reduced_to: 93  - symbol: Cl # 174    coordinates: [  0.489468320000000,  0.479547530000000,  0.833744960000000 ]    mass: 35.453000    reduced_to: 94  - symbol: Cl # 175    coordinates: [  0.333333330000000,  0.666666670000000,  0.987326670000000 ]    mass: 35.453000    reduced_to: 95  - symbol: Cl # 176    coordinates: [  0.688809760000000,  0.022143100000000,  0.916666670000000 ]    mass: 35.453000    reduced_to: 96  - symbol: Cl # 177    coordinates: [  0.000000000000000,  0.000000000000000,  0.679340000000000 ]    mass: 35.453000    reduced_to: 97  - symbol: Cl # 178    coordinates: [  0.677752720000000,  0.178157190000000,  0.749001060000000 ]    mass: 35.453000    reduced_to: 98  - symbol: Cl # 179    coordinates: [  0.000000000000000,  0.355476430000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 99  - symbol: Cl # 180    coordinates: [  0.499595530000000,  0.821842810000000,  0.750998940000000 ]    mass: 35.453000    reduced_to: 100  - symbol: Cl # 181    coordinates: [  0.833737800000000,  0.844823860000000,  0.915667730000000 ]    mass: 35.453000    reduced_to: 101  - symbol: Cl # 182    coordinates: [  0.355476430000000,  0.000000000000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 102  - symbol: Cl # 183    coordinates: [  0.644523570000000,  0.644523570000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 103  - symbol: Cl # 184    coordinates: [  0.187119140000000,  0.843865010000000,  0.667078290000000 ]    mass: 35.453000    reduced_to: 104  - symbol: Cl # 185    coordinates: [  0.990079190000000,  0.510531680000000,  0.833744960000000 ]    mass: 35.453000    reduced_to: 105  - symbol: Cl # 186    coordinates: [  0.656745850000000,  0.812880860000000,  0.667078290000000 ]    mass: 35.453000    reduced_to: 106supercell:  lattice:  - [    12.738217230000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -6.369108620000000,    11.031619729999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    34.539607629999999 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 3    coordinates: [  0.833333330000000,  0.166666670000000,  0.166666670000000 ]    mass: 132.905452    reduced_to: 3  - symbol: Cs # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 4  - symbol: Cs # 5    coordinates: [  0.333333330000000,  0.166666670000000,  0.166666670000000 ]    mass: 132.905452    reduced_to: 5  - symbol: Cs # 6    coordinates: [  0.833333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 132.905452    reduced_to: 6  - symbol: Cs # 7    coordinates: [  0.166666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 8    coordinates: [  0.166666670000000,  0.833333330000000,  0.333333330000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 3  - symbol: Cs # 10    coordinates: [  0.666666670000000,  0.833333330000000,  0.333333330000000 ]    mass: 132.905452    reduced_to: 4  - symbol: Cs # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 5  - symbol: Cs # 12    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 6  - symbol: Cs # 13    coordinates: [  0.833333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 14    coordinates: [  0.833333330000000,  0.166666670000000,  0.666666670000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 15    coordinates: [  0.166666670000000,  0.833333330000000,  0.833333330000000 ]    mass: 132.905452    reduced_to: 3  - symbol: Cs # 16    coordinates: [  0.333333330000000,  0.166666670000000,  0.666666670000000 ]    mass: 132.905452    reduced_to: 4  - symbol: Cs # 17    coordinates: [  0.666666670000000,  0.833333330000000,  0.833333330000000 ]    mass: 132.905452    reduced_to: 5  - symbol: Cs # 18    coordinates: [  0.166666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 132.905452    reduced_to: 6  - symbol: Zr # 19    coordinates: [  0.485240450000000,  0.677294460000000,  0.128129360000000 ]    mass: 91.224000    reduced_to: 19  - 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