# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e665bb0c-e276-4b12-9cc3-25af26c50920/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 KZn4(PO4)3 / Pccn (56) / materials id 560419](https://mdr.nims.go.jp/datasets/abc9fe2c-7ddb-4488-b540-3079d0cdf31d)

## 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: "Pccn"  number: 56  Hall_symbol: "-P 2ab 2ac"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     8.177776470000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.919315050000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.645239719999999 ] # c  points:  - symbol: K  # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.192941320000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.807058680000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.750000000000000,  0.750000000000000,  0.307058680000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.250000000000000,  0.250000000000000,  0.692941320000000 ]    mass: 39.098300  - symbol: Zn # 5    coordinates: [  0.106055980000000,  0.948291850000000,  0.691832510000000 ]    mass: 65.380000  - symbol: Zn # 6    coordinates: [  0.393944020000000,  0.948291850000000,  0.191832510000000 ]    mass: 65.380000  - symbol: Zn # 7    coordinates: [  0.606055980000000,  0.051708150000000,  0.808167490000000 ]    mass: 65.380000  - symbol: Zn # 8    coordinates: [  0.912374130000000,  0.145107000000000,  0.003901400000000 ]    mass: 65.380000  - symbol: Zn # 9    coordinates: [  0.087625870000000,  0.854893000000000,  0.996098600000000 ]    mass: 65.380000  - symbol: Zn # 10    coordinates: [  0.912374130000000,  0.354893000000000,  0.503901400000000 ]    mass: 65.380000  - symbol: Zn # 11    coordinates: [  0.893944020000000,  0.051708150000000,  0.308167490000000 ]    mass: 65.380000  - symbol: Zn # 12    coordinates: [  0.087625870000000,  0.645107000000000,  0.496098600000000 ]    mass: 65.380000  - symbol: Zn # 13    coordinates: [  0.606055980000000,  0.448291850000000,  0.308167490000000 ]    mass: 65.380000  - symbol: Zn # 14    coordinates: [  0.393944020000000,  0.551708150000000,  0.691832510000000 ]    mass: 65.380000  - symbol: Zn # 15    coordinates: [  0.587625870000000,  0.145107000000000,  0.503901400000000 ]    mass: 65.380000  - symbol: Zn # 16    coordinates: [  0.412374130000000,  0.854893000000000,  0.496098600000000 ]    mass: 65.380000  - symbol: Zn # 17    coordinates: [  0.893944020000000,  0.448291850000000,  0.808167490000000 ]    mass: 65.380000  - symbol: Zn # 18    coordinates: [  0.106055980000000,  0.551708150000000,  0.191832510000000 ]    mass: 65.380000  - symbol: Zn # 19    coordinates: [  0.587625870000000,  0.354893000000000,  0.003901400000000 ]    mass: 65.380000  - symbol: Zn # 20    coordinates: [  0.412374130000000,  0.645107000000000,  0.996098600000000 ]    mass: 65.380000  - symbol: P  # 21    coordinates: [  0.745664560000000,  0.564818400000000,  0.565811540000000 ]    mass: 30.973762  - symbol: P  # 22    coordinates: [  0.254335440000000,  0.435181600000000,  0.434188460000000 ]    mass: 30.973762  - symbol: P  # 23    coordinates: [  0.754335440000000,  0.564818400000000,  0.065811540000000 ]    mass: 30.973762  - symbol: P  # 24    coordinates: [  0.750000000000000,  0.250000000000000,  0.246205180000000 ]    mass: 30.973762  - symbol: P  # 25    coordinates: [  0.250000000000000,  0.750000000000000,  0.253794820000000 ]    mass: 30.973762  - symbol: P  # 26    coordinates: [  0.245664560000000,  0.435181600000000,  0.934188460000000 ]    mass: 30.973762  - symbol: P  # 27    coordinates: [  0.250000000000000,  0.750000000000000,  0.753794820000000 ]    mass: 30.973762  - symbol: P  # 28    coordinates: [  0.754335440000000,  0.935181600000000,  0.565811540000000 ]    mass: 30.973762  - symbol: P  # 29    coordinates: [  0.745664560000000,  0.935181600000000,  0.065811540000000 ]    mass: 30.973762  - symbol: P  # 30    coordinates: [  0.254335440000000,  0.064818400000000,  0.934188460000000 ]    mass: 30.973762  - symbol: P  # 31    coordinates: [  0.245664560000000,  0.064818400000000,  0.434188460000000 ]    mass: 30.973762  - symbol: P  # 32    coordinates: [  0.750000000000000,  0.250000000000000,  0.746205180000000 ]    mass: 30.973762  - symbol: O  # 33    coordinates: [  0.403882790000000,  0.762441050000000,  0.342904930000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.117294060000000,  0.088022400000000,  0.322994910000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.882705940000000,  0.911977600000000,  0.677005090000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.869108240000000,  0.648738880000000,  0.564781800000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.869108240000000,  0.851261120000000,  0.064781800000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.236140550000000,  0.839673920000000,  0.155032660000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.263859450000000,  0.660326080000000,  0.155032660000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.670758950000000,  0.551881510000000,  0.422062240000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.329241050000000,  0.051881510000000,  0.077937760000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.659961550000000,  0.469672340000000,  0.109169210000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.763859450000000,  0.160326080000000,  0.844967340000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.382705940000000,  0.411977600000000,  0.322994910000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.903882790000000,  0.262441050000000,  0.657095070000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.617294060000000,  0.911977600000000,  0.177005090000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.670758950000000,  0.948118490000000,  0.922062240000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.170758950000000,  0.448118490000000,  0.077937760000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.829241050000000,  0.551881510000000,  0.922062240000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.096117210000000,  0.762441050000000,  0.842904930000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.617294060000000,  0.588022400000000,  0.677005090000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.840038450000000,  0.030327660000000,  0.109169210000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.882705940000000,  0.588022400000000,  0.177005090000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.369108240000000,  0.351261120000000,  0.935218200000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.596117210000000,  0.237558950000000,  0.657095070000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.382705940000000,  0.088022400000000,  0.822994910000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.329241050000000,  0.448118490000000,  0.577937760000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.369108240000000,  0.148738880000000,  0.435218200000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.130891760000000,  0.351261120000000,  0.435218200000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.630891760000000,  0.851261120000000,  0.564781800000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.159961550000000,  0.530327660000000,  0.390830790000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.659961550000000,  0.030327660000000,  0.609169210000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.170758950000000,  0.051881510000000,  0.577937760000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.840038450000000,  0.469672340000000,  0.609169210000000 ]    mass: 15.999400  - symbol: O  # 65    coordinates: [  0.596117210000000,  0.262441050000000,  0.157095070000000 ]    mass: 15.999400  - symbol: O  # 66    coordinates: [  0.236140550000000,  0.660326080000000,  0.655032660000000 ]    mass: 15.999400  - symbol: O  # 67    coordinates: [  0.159961550000000,  0.969672340000000,  0.890830790000000 ]    mass: 15.999400  - symbol: O  # 68    coordinates: [  0.130891760000000,  0.148738880000000,  0.935218200000000 ]    mass: 15.999400  - symbol: O  # 69    coordinates: [  0.736140550000000,  0.339673920000000,  0.844967340000000 ]    mass: 15.999400  - symbol: O  # 70    coordinates: [  0.096117210000000,  0.737558950000000,  0.342904930000000 ]    mass: 15.999400  - symbol: O  # 71    coordinates: [  0.340038450000000,  0.969672340000000,  0.390830790000000 ]    mass: 15.999400  - symbol: O  # 72    coordinates: [  0.630891760000000,  0.648738880000000,  0.064781800000000 ]    mass: 15.999400  - symbol: O  # 73    coordinates: [  0.903882790000000,  0.237558950000000,  0.157095070000000 ]    mass: 15.999400  - symbol: O  # 74    coordinates: [  0.736140550000000,  0.160326080000000,  0.344967340000000 ]    mass: 15.999400  - symbol: O  # 75    coordinates: [  0.403882790000000,  0.737558950000000,  0.842904930000000 ]    mass: 15.999400  - symbol: O  # 76    coordinates: [  0.829241050000000,  0.948118490000000,  0.422062240000000 ]    mass: 15.999400  - symbol: O  # 77    coordinates: [  0.763859450000000,  0.339673920000000,  0.344967340000000 ]    mass: 15.999400  - symbol: O  # 78    coordinates: [  0.340038450000000,  0.530327660000000,  0.890830790000000 ]    mass: 15.999400  - symbol: O  # 79    coordinates: [  0.117294060000000,  0.411977600000000,  0.822994910000000 ]    mass: 15.999400  - symbol: O  # 80    coordinates: [  0.263859450000000,  0.839673920000000,  0.655032660000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.122282628250904,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.071842615560311,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.103678086707004 ] # c*unit_cell:  lattice:  - [     8.177776470000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.919315050000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.645239719999999 ] # c  points:  - symbol: K  # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.192941320000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.807058680000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.750000000000000,  0.750000000000000,  0.307058680000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.250000000000000,  0.250000000000000,  0.692941320000000 ]    mass: 39.098300    reduced_to: 4  - symbol: Zn # 5    coordinates: [  0.106055980000000,  0.948291850000000,  0.691832510000000 ]    mass: 65.380000    reduced_to: 5  - symbol: Zn # 6    coordinates: [  0.393944020000000,  0.948291850000000,  0.191832510000000 ]    mass: 65.380000    reduced_to: 6  - symbol: Zn # 7    coordinates: [  0.606055980000000,  0.051708150000000,  0.808167490000000 ]    mass: 65.380000    reduced_to: 7  - symbol: Zn # 8    coordinates: [  0.912374130000000,  0.145107000000000,  0.003901400000000 ]    mass: 65.380000    reduced_to: 8  - symbol: Zn # 9    coordinates: [  0.087625870000000,  0.854893000000000,  0.996098600000000 ]    mass: 65.380000    reduced_to: 9  - symbol: Zn # 10    coordinates: [  0.912374130000000,  0.354893000000000,  0.503901400000000 ]    mass: 65.380000    reduced_to: 10  - symbol: Zn # 11    coordinates: [  0.893944020000000,  0.051708150000000,  0.308167490000000 ]    mass: 65.380000    reduced_to: 11  - symbol: Zn # 12    coordinates: [  0.087625870000000,  0.645107000000000,  0.496098600000000 ]    mass: 65.380000    reduced_to: 12  - symbol: Zn # 13    coordinates: [  0.606055980000000,  0.448291850000000,  0.308167490000000 ]    mass: 65.380000    reduced_to: 13  - symbol: Zn # 14    coordinates: [  0.393944020000000,  0.551708150000000,  0.691832510000000 ]    mass: 65.380000    reduced_to: 14  - symbol: Zn # 15    coordinates: [  0.587625870000000,  0.145107000000000,  0.503901400000000 ]    mass: 65.380000    reduced_to: 15  - symbol: Zn # 16    coordinates: [  0.412374130000000,  0.854893000000000,  0.496098600000000 ]    mass: 65.380000    reduced_to: 16  - symbol: Zn # 17    coordinates: [  0.893944020000000,  0.448291850000000,  0.808167490000000 ]    mass: 65.380000    reduced_to: 17  - symbol: Zn # 18    coordinates: [  0.106055980000000,  0.551708150000000,  0.191832510000000 ]    mass: 65.380000    reduced_to: 18  - symbol: Zn # 19    coordinates: [  0.587625870000000,  0.354893000000000,  0.003901400000000 ]    mass: 65.380000    reduced_to: 19  - symbol: Zn # 20    coordinates: [  0.412374130000000,  0.645107000000000,  0.996098600000000 ]    mass: 65.380000    reduced_to: 20  - symbol: P  # 21    coordinates: [  0.745664560000000,  0.564818400000000,  0.565811540000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 22    coordinates: [  0.254335440000000,  0.435181600000000,  0.434188460000000 ]    mass: 30.973762    reduced_to: 22  - symbol: P  # 23    coordinates: [  0.754335440000000,  0.564818400000000,  0.065811540000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 24    coordinates: [  0.750000000000000,  0.250000000000000,  0.246205180000000 ]    mass: 30.973762    reduced_to: 24  - symbol: P  # 25    coordinates: [  0.250000000000000,  0.750000000000000,  0.253794820000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 26    coordinates: [  0.245664560000000,  0.435181600000000,  0.934188460000000 ]    mass: 30.973762    reduced_to: 26  - symbol: P  # 27    coordinates: [  0.250000000000000,  0.750000000000000,  0.753794820000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 28    coordinates: [  0.754335440000000,  0.935181600000000,  0.565811540000000 ]    mass: 30.973762    reduced_to: 28  - symbol: P  # 29    coordinates: [  0.745664560000000,  0.935181600000000,  0.065811540000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 30    coordinates: [  0.254335440000000,  0.064818400000000,  0.934188460000000 ]    mass: 30.973762    reduced_to: 30  - symbol: P  # 31    coordinates: [  0.245664560000000,  0.064818400000000,  0.434188460000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 32    coordinates: [  0.750000000000000,  0.250000000000000,  0.746205180000000 ]    mass: 30.973762    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.403882790000000,  0.762441050000000,  0.342904930000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.117294060000000,  0.088022400000000,  0.322994910000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.882705940000000,  0.911977600000000,  0.677005090000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.869108240000000,  0.648738880000000,  0.564781800000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.869108240000000,  0.851261120000000,  0.064781800000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.236140550000000,  0.839673920000000,  0.155032660000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.263859450000000,  0.660326080000000,  0.155032660000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.670758950000000,  0.551881510000000,  0.422062240000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.329241050000000,  0.051881510000000,  0.077937760000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.659961550000000,  0.469672340000000,  0.109169210000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.763859450000000,  0.160326080000000,  0.844967340000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.382705940000000,  0.411977600000000,  0.322994910000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.903882790000000,  0.262441050000000,  0.657095070000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.617294060000000,  0.911977600000000,  0.177005090000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.670758950000000,  0.948118490000000,  0.922062240000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.170758950000000,  0.448118490000000,  0.077937760000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.829241050000000,  0.551881510000000,  0.922062240000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.096117210000000,  0.762441050000000,  0.842904930000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.617294060000000,  0.588022400000000,  0.677005090000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.840038450000000,  0.030327660000000,  0.109169210000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.882705940000000,  0.588022400000000,  0.177005090000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.369108240000000,  0.351261120000000,  0.935218200000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.596117210000000,  0.237558950000000,  0.657095070000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.382705940000000,  0.088022400000000,  0.822994910000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.329241050000000,  0.448118490000000,  0.577937760000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.369108240000000,  0.148738880000000,  0.435218200000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.130891760000000,  0.351261120000000,  0.435218200000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.630891760000000,  0.851261120000000,  0.564781800000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.159961550000000,  0.530327660000000,  0.390830790000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.659961550000000,  0.030327660000000,  0.609169210000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.170758950000000,  0.051881510000000,  0.577937760000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.840038450000000,  0.469672340000000,  0.609169210000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.596117210000000,  0.262441050000000,  0.157095070000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.236140550000000,  0.660326080000000,  0.655032660000000 ]    mass: 15.999400    reduced_to: 66  - symbol: O  # 67    coordinates: [  0.159961550000000,  0.969672340000000,  0.890830790000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.130891760000000,  0.148738880000000,  0.935218200000000 ]    mass: 15.999400    reduced_to: 68  - symbol: O  # 69    coordinates: [  0.736140550000000,  0.339673920000000,  0.844967340000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.096117210000000,  0.737558950000000,  0.342904930000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 71    coordinates: [  0.340038450000000,  0.969672340000000,  0.390830790000000 ]    mass: 15.999400    reduced_to: 71  - symbol: O  # 72    coordinates: [  0.630891760000000,  0.648738880000000,  0.064781800000000 ]    mass: 15.999400    reduced_to: 72  - 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[     8.177776470000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.919315050000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.645239719999999 ] # c  points:  - symbol: K  # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.192941320000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.807058680000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.750000000000000,  0.750000000000000,  0.307058680000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.250000000000000,  0.250000000000000,  0.692941320000000 ]    mass: 39.098300    reduced_to: 4  - symbol: Zn # 5    coordinates: [  0.106055980000000,  0.948291850000000,  0.691832510000000 ]    mass: 65.380000    reduced_to: 5  - symbol: Zn # 6    coordinates: [  0.393944020000000,  0.948291850000000,  0.191832510000000 ]    mass: 65.380000    reduced_to: 6  - symbol: Zn # 7    coordinates: [  0.606055980000000,  0.051708150000000,  0.808167490000000 ]    mass: 65.380000    reduced_to: 7  - symbol: Zn # 8    coordinates: [  0.912374130000000,  0.145107000000000,  0.003901400000000 ]    mass: 65.380000    reduced_to: 8  - symbol: Zn # 9    coordinates: [  0.087625870000000,  0.854893000000000,  0.996098600000000 ]    mass: 65.380000    reduced_to: 9  - symbol: Zn # 10    coordinates: [  0.912374130000000,  0.354893000000000,  0.503901400000000 ]    mass: 65.380000    reduced_to: 10  - symbol: Zn # 11    coordinates: [  0.893944020000000,  0.051708150000000,  0.308167490000000 ]    mass: 65.380000    reduced_to: 11  - symbol: Zn # 12    coordinates: [  0.087625870000000,  0.645107000000000,  0.496098600000000 ]    mass: 65.380000    reduced_to: 12  - symbol: Zn # 13    coordinates: [  0.606055980000000,  0.448291850000000,  0.308167490000000 ]    mass: 65.380000    reduced_to: 13  - symbol: Zn # 14    coordinates: [  0.393944020000000,  0.551708150000000,  0.691832510000000 ]    mass: 65.380000    reduced_to: 14  - symbol: Zn # 15    coordinates: [  0.587625870000000,  0.145107000000000,  0.503901400000000 ]    mass: 65.380000    reduced_to: 15  - symbol: Zn # 16    coordinates: [  0.412374130000000,  0.854893000000000,  0.496098600000000 ]    mass: 65.380000    reduced_to: 16  - symbol: Zn # 17    coordinates: [  0.893944020000000,  0.448291850000000,  0.808167490000000 ]    mass: 65.380000    reduced_to: 17  - symbol: Zn # 18    coordinates: [  0.106055980000000,  0.551708150000000,  0.191832510000000 ]    mass: 65.380000    reduced_to: 18  - symbol: Zn # 19    coordinates: [  0.587625870000000,  0.354893000000000,  0.003901400000000 ]    mass: 65.380000    reduced_to: 19  - symbol: Zn # 20    coordinates: [  0.412374130000000,  0.645107000000000,  0.996098600000000 ]    mass: 65.380000    reduced_to: 20  - symbol: P  # 21    coordinates: [  0.745664560000000,  0.564818400000000,  0.565811540000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 22    coordinates: [  0.254335440000000,  0.435181600000000,  0.434188460000000 ]    mass: 30.973762    reduced_to: 22  - 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symbol: P  # 31    coordinates: [  0.245664560000000,  0.064818400000000,  0.434188460000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 32    coordinates: [  0.750000000000000,  0.250000000000000,  0.746205180000000 ]    mass: 30.973762    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.403882790000000,  0.762441050000000,  0.342904930000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.117294060000000,  0.088022400000000,  0.322994910000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.882705940000000,  0.911977600000000,  0.677005090000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.869108240000000,  0.648738880000000,  0.564781800000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.869108240000000,  0.851261120000000,  0.064781800000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.236140550000000,  0.839673920000000,  0.155032660000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.263859450000000,  0.660326080000000,  0.155032660000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.670758950000000,  0.551881510000000,  0.422062240000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.329241050000000,  0.051881510000000,  0.077937760000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.659961550000000,  0.469672340000000,  0.109169210000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.763859450000000,  0.160326080000000,  0.844967340000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.382705940000000,  0.411977600000000,  0.322994910000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.903882790000000,  0.262441050000000,  0.657095070000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.617294060000000,  0.911977600000000,  0.177005090000000 ]    mass: 15.999400    reduced_to: 46  - 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symbol: O  # 55    coordinates: [  0.596117210000000,  0.237558950000000,  0.657095070000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.382705940000000,  0.088022400000000,  0.822994910000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.329241050000000,  0.448118490000000,  0.577937760000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.369108240000000,  0.148738880000000,  0.435218200000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.130891760000000,  0.351261120000000,  0.435218200000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.630891760000000,  0.851261120000000,  0.564781800000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.159961550000000,  0.530327660000000,  0.390830790000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.659961550000000,  0.030327660000000,  0.609169210000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.170758950000000,  0.051881510000000,  0.577937760000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.840038450000000,  0.469672340000000,  0.609169210000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.596117210000000,  0.262441050000000,  0.157095070000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.236140550000000,  0.660326080000000,  0.655032660000000 ]    mass: 15.999400    reduced_to: 66  - symbol: O  # 67    coordinates: [  0.159961550000000,  0.969672340000000,  0.890830790000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.130891760000000,  0.148738880000000,  0.935218200000000 ]    mass: 15.999400    reduced_to: 68  - symbol: O  # 69    coordinates: [  0.736140550000000,  0.339673920000000,  0.844967340000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.096117210000000,  0.737558950000000,  0.342904930000000 ]    mass: 15.999400    reduced_to: 70  - 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