# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2487a709-3022-4176-a61e-127ee789408a/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 Na4Zr2(SiO4)3 / R-3c (167) / materials id 6150](https://mdr.nims.go.jp/datasets/a4a7c200-ea29-4025-8ee4-a465bd191e8b)

## 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:  - [     4.618428833333338,     2.666451123333331,     7.342955213333325 ] # a  - [    -4.618428826666662,     2.666451123333331,     7.342955213333325 ] # b  - [    -0.000000006666662,    -5.332902246666669,     7.342955213333325 ] # c  points:  - symbol: O  # 1    coordinates: [  0.877081910000000,  0.702378240000001,  0.490572320000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.702378250000000,  0.490572310000001,  0.877081910000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.490572320000000,  0.877081900000001,  0.702378250000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.009427680000000,  0.797621760000000,  0.622918090000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.797621750000000,  0.622918100000000,  0.009427680000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.622918090000000,  0.009427690000000,  0.797621750000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.122918100000000,  0.297621760000003,  0.509427690000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.297621750000000,  0.509427700000003,  0.122918100000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.509427690000000,  0.122918110000003,  0.297621750000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.990572310000000,  0.202378250000000,  0.377081900000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.202378250000000,  0.377081900000001,  0.990572310000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.377081900000000,  0.990572310000001,  0.202378250000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.767018820000000,  0.417237170000001,  0.565172990000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.417237160000000,  0.565173000000001,  0.767018820000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.565172990000000,  0.767018830000001,  0.417237160000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.934827010000000,  0.082762830000001,  0.732981180000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.082762840000000,  0.732981170000000,  0.934827010000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.732981180000000,  0.934827000000001,  0.082762840000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.267018820000000,  0.065172990000000,  0.917237160000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.917237160000000,  0.267018830000000,  0.065172980000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.065172980000000,  0.917237170000000,  0.267018820000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.434827010000000,  0.232981160000000,  0.582762840000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.582762840000000,  0.434826990000000,  0.232981180000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.232981180000000,  0.582762820000000,  0.434827010000000 ]    mass: 15.999400  - symbol: Na # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 26    coordinates: [  0.116806500000000,  0.383193490000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Na # 27    coordinates: [  0.750000000000000,  0.116806500000000,  0.383193490000000 ]    mass: 22.989769  - symbol: Na # 28    coordinates: [  0.383193490000000,  0.750000000000000,  0.116806500000000 ]    mass: 22.989769  - symbol: Na # 29    coordinates: [  0.616806510000000,  0.250000000000001,  0.883193490000000 ]    mass: 22.989769  - symbol: Na # 30    coordinates: [  0.250000000000000,  0.883193490000001,  0.616806510000000 ]    mass: 22.989769  - symbol: Na # 31    coordinates: [  0.500000000000000,  0.500000010000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Na # 32    coordinates: [  0.883193490000000,  0.616806510000001,  0.250000000000000 ]    mass: 22.989769  - symbol: Si # 33    coordinates: [  0.547438970000000,  0.952561030000001,  0.250000000000000 ]    mass: 28.085500  - symbol: Si # 34    coordinates: [  0.047438970000000,  0.749999990000000,  0.452561030000000 ]    mass: 28.085500  - symbol: Si # 35    coordinates: [  0.952561030000000,  0.250000000000001,  0.547438970000000 ]    mass: 28.085500  - symbol: Si # 36    coordinates: [  0.452561030000000,  0.047438960000000,  0.750000000000000 ]    mass: 28.085500  - symbol: Si # 37    coordinates: [  0.750000000000000,  0.452561020000000,  0.047438970000000 ]    mass: 28.085500  - symbol: Si # 38    coordinates: [  0.250000000000000,  0.547438970000001,  0.952561030000000 ]    mass: 28.085500  - symbol: Zr # 39    coordinates: [  0.354133700000000,  0.354133710000000,  0.354133700000000 ]    mass: 91.224000  - symbol: Zr # 40    coordinates: [  0.854133700000000,  0.854133710000002,  0.854133700000000 ]    mass: 91.224000  - symbol: Zr # 41    coordinates: [  0.645866290000000,  0.645866300000001,  0.645866290000000 ]    mass: 91.224000  - symbol: Zr # 42    coordinates: [  0.145866290000000,  0.145866300000002,  0.145866290000000 ]    mass: 91.224000  reciprocal_lattice: # without 2pi  - [     0.108261925950259,     0.062505052069900,     0.045394983851742 ] # a*  - [    -0.108261925950259,     0.062505052340577,     0.045394983851742 ] # b*  - [     0.000000000000000,    -0.125010104410477,     0.045394983851742 ] # c*unit_cell:  lattice:  - [     9.236857660000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.618428820000000,     7.999353370000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    22.028865639999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.520404420000000,  0.866105170000000,  0.356677490000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.345700760000000,  0.479595580000000,  0.356677490000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.133894830000000,  0.654299240000000,  0.356677490000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.866105170000000,  0.520404420000000,  0.143322510000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.654299240000000,  0.133894830000000,  0.143322510000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.479595580000000,  0.345700760000000,  0.143322510000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.146262250000000,  0.467228160000000,  0.976655850000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.320965900000000,  0.853737750000000,  0.976655850000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.532771840000000,  0.679034100000000,  0.976655850000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.800561490000000,  0.812928920000000,  0.190010820000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.012367430000000,  0.199438510000000,  0.190010820000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.187071080000000,  0.987632570000000,  0.190010820000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.517209160000000,  0.684636670000000,  0.249809660000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.167427500000000,  0.482790840000000,  0.249809660000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.315363330000000,  0.832572500000000,  0.249809660000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.684636670000000,  0.517209160000000,  0.250190340000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.832572500000000,  0.315363330000000,  0.250190340000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.482790840000000,  0.167427500000000,  0.250190340000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.183875830000000,  0.165905830000000,  0.083142990000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.834094170000000,  0.017970010000000,  0.083142990000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.982029990000000,  0.816124170000000,  0.083142990000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.351303340000000,  0.500760830000000,  0.083523670000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.499239170000000,  0.850542490000000,  0.083523670000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.149457510000000,  0.648696660000000,  0.083523670000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.187071080000000,  0.199438510000000,  0.690010820000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.012367430000000,  0.812928920000000,  0.690010820000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.800561490000000,  0.987632570000000,  0.690010820000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.532771840000000,  0.853737750000000,  0.476655850000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.320965900000000,  0.467228160000000,  0.476655850000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.146262250000000,  0.679034100000000,  0.476655850000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.812928920000000,  0.800561490000000,  0.309989180000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.987632570000000,  0.187071080000000,  0.309989180000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.199438510000000,  0.012367430000000,  0.309989180000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.467228160000000,  0.146262250000000,  0.523344150000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.679034100000000,  0.532771840000000,  0.523344150000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.853737750000000,  0.320965900000000,  0.523344150000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 37    coordinates: [  0.183875830000000,  0.017970010000000,  0.583142990000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.834094170000000,  0.816124170000000,  0.583142990000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 39    coordinates: [  0.982029990000000,  0.165905830000000,  0.583142990000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 40    coordinates: [  0.351303340000000,  0.850542490000000,  0.583523670000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 41    coordinates: [  0.499239170000000,  0.648696660000000,  0.583523670000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.149457510000000,  0.500760830000000,  0.583523670000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 43    coordinates: [  0.850542490000000,  0.499239170000000,  0.416476330000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 44    coordinates: [  0.500760830000000,  0.351303340000000,  0.416476330000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 45    coordinates: [  0.648696660000000,  0.149457510000000,  0.416476330000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.017970010000000,  0.834094170000000,  0.416857010000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 47    coordinates: [  0.165905830000000,  0.183875830000000,  0.416857010000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 48    coordinates: [  0.816124170000000,  0.982029990000000,  0.416857010000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 49    coordinates: [  0.853737750000000,  0.532771840000000,  0.023344150000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 50    coordinates: [  0.679034100000000,  0.146262250000000,  0.023344150000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 51    coordinates: [  0.467228160000000,  0.320965900000000,  0.023344150000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 52    coordinates: [  0.199438510000000,  0.187071080000000,  0.809989180000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 53    coordinates: [  0.987632570000000,  0.800561490000000,  0.809989180000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 54    coordinates: [  0.812928920000000,  0.012367430000000,  0.809989180000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 55    coordinates: [  0.479595580000000,  0.133894830000000,  0.643322510000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 56    coordinates: [  0.654299240000000,  0.520404420000000,  0.643322510000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 57    coordinates: [  0.866105170000000,  0.345700760000000,  0.643322510000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 58    coordinates: [  0.133894830000000,  0.479595580000000,  0.856677490000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 59    coordinates: [  0.345700760000000,  0.866105170000000,  0.856677490000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 60    coordinates: [  0.520404420000000,  0.654299240000000,  0.856677490000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 61    coordinates: [  0.850542490000000,  0.351303340000000,  0.916476330000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 62    coordinates: [  0.500760830000000,  0.149457510000000,  0.916476330000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 63    coordinates: [  0.648696660000000,  0.499239170000000,  0.916476330000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 64    coordinates: [  0.017970010000000,  0.183875830000000,  0.916857010000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 65    coordinates: [  0.165905830000000,  0.982029990000000,  0.916857010000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 66    coordinates: [  0.816124170000000,  0.834094170000000,  0.916857010000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 67    coordinates: [  0.517209160000000,  0.832572500000000,  0.749809660000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 68    coordinates: [  0.167427500000000,  0.684636670000000,  0.749809660000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 69    coordinates: [  0.315363330000000,  0.482790840000000,  0.749809660000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 70    coordinates: [  0.684636670000000,  0.167427500000000,  0.750190340000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 71    coordinates: [  0.832572500000000,  0.517209160000000,  0.750190340000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 72    coordinates: [  0.482790840000000,  0.315363330000000,  0.750190340000000 ]    mass: 15.999400    reduced_to: 24  - symbol: Na # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 73  - symbol: Na # 74    coordinates: [  0.033473170000000,  0.333333330000000,  0.083333330000000 ]    mass: 22.989769    reduced_to: 74  - symbol: Na # 75    coordinates: [  0.666666670000000,  0.700139840000000,  0.083333330000000 ]    mass: 22.989769    reduced_to: 75  - symbol: Na # 76    coordinates: [  0.299860160000000,  0.966526830000000,  0.083333330000000 ]    mass: 22.989769    reduced_to: 76  - symbol: Na # 77    coordinates: [  0.366806510000000,  0.366806510000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 77  - symbol: Na # 78    coordinates: [  0.000000000000000,  0.633193490000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 78  - symbol: Na # 79    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 22.989769    reduced_to: 79  - symbol: Na # 80    coordinates: [  0.633193490000000,  0.000000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 80  - symbol: Na # 81    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 22.989769    reduced_to: 73  - symbol: Na # 82    coordinates: [  0.700139840000000,  0.666666670000000,  0.416666670000000 ]    mass: 22.989769    reduced_to: 74  - symbol: Na # 83    coordinates: [  0.333333330000000,  0.033473170000000,  0.416666670000000 ]    mass: 22.989769    reduced_to: 75  - symbol: Na # 84    coordinates: [  0.966526830000000,  0.299860160000000,  0.416666670000000 ]    mass: 22.989769    reduced_to: 76  - symbol: Na # 85    coordinates: [  0.033473170000000,  0.700139840000000,  0.583333330000000 ]    mass: 22.989769    reduced_to: 77  - symbol: Na # 86    coordinates: [  0.666666670000000,  0.966526830000000,  0.583333330000000 ]    mass: 22.989769    reduced_to: 78  - symbol: Na # 87    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 79  - symbol: Na # 88    coordinates: [  0.299860160000000,  0.333333330000000,  0.583333330000000 ]    mass: 22.989769    reduced_to: 80  - symbol: Na # 89    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 22.989769    reduced_to: 73  - symbol: Na # 90    coordinates: [  0.366806510000000,  0.000000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 74  - symbol: Na # 91    coordinates: [  0.000000000000000,  0.366806510000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 75  - symbol: Na # 92    coordinates: [  0.633193490000000,  0.633193490000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 76  - symbol: Na # 93    coordinates: [  0.700139840000000,  0.033473170000000,  0.916666670000000 ]    mass: 22.989769    reduced_to: 77  - symbol: Na # 94    coordinates: [  0.333333330000000,  0.299860160000000,  0.916666670000000 ]    mass: 22.989769    reduced_to: 78  - symbol: Na # 95    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 22.989769    reduced_to: 79  - symbol: Na # 96    coordinates: [  0.966526830000000,  0.666666670000000,  0.916666670000000 ]    mass: 22.989769    reduced_to: 80  - symbol: Si # 97    coordinates: [  0.297438970000000,  0.000000000000000,  0.250000000000000 ]    mass: 28.085500    reduced_to: 97  - symbol: Si # 98    coordinates: [  0.964105640000000,  0.630772300000000,  0.083333330000000 ]    mass: 28.085500    reduced_to: 98  - symbol: Si # 99    coordinates: [  0.702561030000000,  0.702561030000000,  0.250000000000000 ]    mass: 28.085500    reduced_to: 99  - symbol: Si # 100    coordinates: [  0.369227700000000,  0.333333330000000,  0.083333330000000 ]    mass: 28.085500    reduced_to: 100  - symbol: Si # 101    coordinates: [  0.666666670000000,  0.035894360000000,  0.083333330000000 ]    mass: 28.085500    reduced_to: 101  - symbol: Si # 102    coordinates: [  0.000000000000000,  0.297438970000000,  0.250000000000000 ]    mass: 28.085500    reduced_to: 102  - symbol: Si # 103    coordinates: [  0.964105640000000,  0.333333330000000,  0.583333330000000 ]    mass: 28.085500    reduced_to: 97  - symbol: Si # 104    coordinates: [  0.630772300000000,  0.964105640000000,  0.416666670000000 ]    mass: 28.085500    reduced_to: 98  - symbol: Si # 105    coordinates: [  0.369227700000000,  0.035894360000000,  0.583333330000000 ]    mass: 28.085500    reduced_to: 99  - symbol: Si # 106    coordinates: [  0.035894360000000,  0.666666670000000,  0.416666670000000 ]    mass: 28.085500    reduced_to: 100  - symbol: Si # 107    coordinates: [  0.333333330000000,  0.369227700000000,  0.416666670000000 ]    mass: 28.085500    reduced_to: 101  - symbol: Si # 108    coordinates: [  0.666666670000000,  0.630772300000000,  0.583333330000000 ]    mass: 28.085500    reduced_to: 102  - symbol: Si # 109    coordinates: [  0.630772300000000,  0.666666670000000,  0.916666670000000 ]    mass: 28.085500    reduced_to: 97  - symbol: Si # 110    coordinates: [  0.297438970000000,  0.297438970000000,  0.750000000000000 ]    mass: 28.085500    reduced_to: 98  - symbol: Si # 111    coordinates: [  0.035894360000000,  0.369227700000000,  0.916666670000000 ]    mass: 28.085500    reduced_to: 99  - symbol: Si # 112    coordinates: [  0.702561030000000,  0.000000000000000,  0.750000000000000 ]    mass: 28.085500    reduced_to: 100  - symbol: Si # 113    coordinates: [  0.000000000000000,  0.702561030000000,  0.750000000000000 ]    mass: 28.085500    reduced_to: 101  - symbol: Si # 114    coordinates: [  0.333333330000000,  0.964105640000000,  0.916666670000000 ]    mass: 28.085500    reduced_to: 102  - symbol: Zr # 115    coordinates: [  0.333333330000000,  0.666666670000000,  0.020800370000000 ]    mass: 91.224000    reduced_to: 115  - symbol: Zr # 116    coordinates: [  0.333333330000000,  0.666666670000000,  0.520800370000000 ]    mass: 91.224000    reduced_to: 116  - symbol: Zr # 117    coordinates: [  0.333333330000000,  0.666666670000000,  0.312532960000000 ]    mass: 91.224000    reduced_to: 117  - symbol: Zr # 118    coordinates: [  0.333333330000000,  0.666666670000000,  0.812532960000000 ]    mass: 91.224000    reduced_to: 118  - symbol: Zr # 119    coordinates: [  0.000000000000000,  0.000000000000000,  0.354133700000000 ]    mass: 91.224000    reduced_to: 115  - symbol: Zr # 120    coordinates: [  0.000000000000000,  0.000000000000000,  0.854133700000000 ]    mass: 91.224000    reduced_to: 116  - symbol: Zr # 121    coordinates: [  0.000000000000000,  0.000000000000000,  0.645866300000000 ]    mass: 91.224000    reduced_to: 117  - symbol: Zr # 122    coordinates: [  0.000000000000000,  0.000000000000000,  0.145866300000000 ]    mass: 91.224000    reduced_to: 118  - symbol: Zr # 123    coordinates: [  0.666666670000000,  0.333333330000000,  0.687467040000000 ]    mass: 91.224000    reduced_to: 115  - symbol: Zr # 124    coordinates: [  0.666666670000000,  0.333333330000000,  0.187467040000000 ]    mass: 91.224000    reduced_to: 116  - symbol: Zr # 125    coordinates: [  0.666666670000000,  0.333333330000000,  0.979199630000000 ]    mass: 91.224000    reduced_to: 117  - symbol: Zr # 126    coordinates: [  0.666666670000000,  0.333333330000000,  0.479199630000000 ]    mass: 91.224000    reduced_to: 118supercell:  lattice:  - [     9.236857660000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.618428820000000,     7.999353370000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    22.028865639999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.520404420000000,  0.866105170000000,  0.356677490000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.345700760000000,  0.479595580000000,  0.356677490000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.133894830000000,  0.654299240000000,  0.356677490000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.866105170000000,  0.520404420000000,  0.143322510000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.654299240000000,  0.133894830000000,  0.143322510000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.479595580000000,  0.345700760000000,  0.143322510000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.146262250000000,  0.467228160000000,  0.976655850000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.320965900000000,  0.853737750000000,  0.976655850000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.532771840000000,  0.679034100000000,  0.976655850000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.800561490000000,  0.812928920000000,  0.190010820000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.012367430000000,  0.199438510000000,  0.190010820000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.187071080000000,  0.987632570000000,  0.190010820000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.517209160000000,  0.684636670000000,  0.249809660000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.167427500000000,  0.482790840000000,  0.249809660000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.315363330000000,  0.832572500000000,  0.249809660000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.684636670000000,  0.517209160000000,  0.250190340000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.832572500000000,  0.315363330000000,  0.250190340000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.482790840000000,  0.167427500000000,  0.250190340000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.183875830000000,  0.165905830000000,  0.083142990000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.834094170000000,  0.017970010000000,  0.083142990000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.982029990000000,  0.816124170000000,  0.083142990000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.351303340000000,  0.500760830000000,  0.083523670000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.499239170000000,  0.850542490000000,  0.083523670000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.149457510000000,  0.648696660000000,  0.083523670000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.187071080000000,  0.199438510000000,  0.690010820000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.012367430000000,  0.812928920000000,  0.690010820000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.800561490000000,  0.987632570000000,  0.690010820000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.532771840000000,  0.853737750000000,  0.476655850000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.320965900000000,  0.467228160000000,  0.476655850000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.146262250000000,  0.679034100000000,  0.476655850000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.812928920000000,  0.800561490000000,  0.309989180000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.987632570000000,  0.187071080000000,  0.309989180000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.199438510000000,  0.012367430000000,  0.309989180000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.467228160000000,  0.146262250000000,  0.523344150000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.679034100000000,  0.532771840000000,  0.523344150000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.853737750000000,  0.320965900000000,  0.523344150000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 37    coordinates: [  0.183875830000000,  0.017970010000000,  0.583142990000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.834094170000000,  0.816124170000000,  0.583142990000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 39    coordinates: [  0.982029990000000,  0.165905830000000,  0.583142990000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 40    coordinates: [  0.351303340000000,  0.850542490000000,  0.583523670000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 41    coordinates: [  0.499239170000000,  0.648696660000000,  0.583523670000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.149457510000000,  0.500760830000000,  0.583523670000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 43    coordinates: [  0.850542490000000,  0.499239170000000,  0.416476330000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 44    coordinates: [  0.500760830000000,  0.351303340000000,  0.416476330000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 45    coordinates: [  0.648696660000000,  0.149457510000000,  0.416476330000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.017970010000000,  0.834094170000000,  0.416857010000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 47    coordinates: [  0.165905830000000,  0.183875830000000,  0.416857010000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 48    coordinates: [  0.816124170000000,  0.982029990000000,  0.416857010000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 49    coordinates: [  0.853737750000000,  0.532771840000000,  0.023344150000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 50    coordinates: [  0.679034100000000,  0.146262250000000,  0.023344150000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 51    coordinates: [  0.467228160000000,  0.320965900000000,  0.023344150000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 52    coordinates: [  0.199438510000000,  0.187071080000000,  0.809989180000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 53    coordinates: [  0.987632570000000,  0.800561490000000,  0.809989180000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 54    coordinates: [  0.812928920000000,  0.012367430000000,  0.809989180000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 55    coordinates: [  0.479595580000000,  0.133894830000000,  0.643322510000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 56    coordinates: [  0.654299240000000,  0.520404420000000,  0.643322510000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 57    coordinates: [  0.866105170000000,  0.345700760000000,  0.643322510000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 58    coordinates: [  0.133894830000000,  0.479595580000000,  0.856677490000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 59    coordinates: [  0.345700760000000,  0.866105170000000,  0.856677490000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 60    coordinates: [  0.520404420000000,  0.654299240000000,  0.856677490000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 61    coordinates: [  0.850542490000000,  0.351303340000000,  0.916476330000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 62    coordinates: [  0.500760830000000,  0.149457510000000,  0.916476330000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 63    coordinates: [  0.648696660000000,  0.499239170000000,  0.916476330000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 64    coordinates: [  0.017970010000000,  0.183875830000000,  0.916857010000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 65    coordinates: [  0.165905830000000,  0.982029990000000,  0.916857010000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 66    coordinates: [  0.816124170000000,  0.834094170000000,  0.916857010000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 67    coordinates: [  0.517209160000000,  0.832572500000000,  0.749809660000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 68    coordinates: [  0.167427500000000,  0.684636670000000,  0.749809660000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 69    coordinates: [  0.315363330000000,  0.482790840000000,  0.749809660000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 70    coordinates: [  0.684636670000000,  0.167427500000000,  0.750190340000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 71    coordinates: [  0.832572500000000,  0.517209160000000,  0.750190340000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 72    coordinates: [  0.482790840000000,  0.315363330000000,  0.750190340000000 ]    mass: 15.999400    reduced_to: 24  - symbol: Na # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 73  - symbol: Na # 74    coordinates: [  0.033473170000000,  0.333333330000000,  0.083333330000000 ]    mass: 22.989769    reduced_to: 74  - symbol: Na # 75    coordinates: [  0.666666670000000,  0.700139840000000,  0.083333330000000 ]    mass: 22.989769    reduced_to: 75  - symbol: Na # 76    coordinates: [  0.299860160000000,  0.966526830000000,  0.083333330000000 ]    mass: 22.989769    reduced_to: 76  - symbol: Na # 77    coordinates: [  0.366806510000000,  0.366806510000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 77  - symbol: Na # 78    coordinates: [  0.000000000000000,  0.633193490000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 78  - symbol: Na # 79    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 22.989769    reduced_to: 79  - symbol: Na # 80    coordinates: [  0.633193490000000,  0.000000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 80  - symbol: Na # 81    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 22.989769    reduced_to: 73  - symbol: Na # 82    coordinates: [  0.700139840000000,  0.666666670000000,  0.416666670000000 ]    mass: 22.989769    reduced_to: 74  - symbol: Na # 83    coordinates: [  0.333333330000000,  0.033473170000000,  0.416666670000000 ]    mass: 22.989769    reduced_to: 75  - symbol: Na # 84    coordinates: [  0.966526830000000,  0.299860160000000,  0.416666670000000 ]    mass: 22.989769    reduced_to: 76  - symbol: Na # 85    coordinates: [  0.033473170000000,  0.700139840000000,  0.583333330000000 ]    mass: 22.989769    reduced_to: 77  - symbol: Na # 86    coordinates: [  0.666666670000000,  0.966526830000000,  0.583333330000000 ]    mass: 22.989769    reduced_to: 78  - symbol: Na # 87    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 79  - symbol: Na # 88    coordinates: [  0.299860160000000,  0.333333330000000,  0.583333330000000 ]    mass: 22.989769    reduced_to: 80  - symbol: Na # 89    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 22.989769    reduced_to: 73  - symbol: Na # 90    coordinates: [  0.366806510000000,  0.000000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 74  - symbol: Na # 91    coordinates: [  0.000000000000000,  0.366806510000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 75  - symbol: Na # 92    coordinates: [  0.633193490000000,  0.633193490000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 76  - symbol: Na # 93    coordinates: [  0.700139840000000,  0.033473170000000,  0.916666670000000 ]    mass: 22.989769    reduced_to: 77  - symbol: Na # 94    coordinates: [  0.333333330000000,  0.299860160000000,  0.916666670000000 ]    mass: 22.989769    reduced_to: 78  - symbol: Na # 95    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 22.989769    reduced_to: 79  - symbol: Na # 96    coordinates: [  0.966526830000000,  0.666666670000000,  0.916666670000000 ]    mass: 22.989769    reduced_to: 80  - symbol: Si # 97    coordinates: [  0.297438970000000,  0.000000000000000,  0.250000000000000 ]    mass: 28.085500    reduced_to: 97  - symbol: Si # 98    coordinates: [  0.964105640000000,  0.630772300000000,  0.083333330000000 ]    mass: 28.085500    reduced_to: 98  - symbol: Si # 99    coordinates: [  0.702561030000000,  0.702561030000000,  0.250000000000000 ]    mass: 28.085500    reduced_to: 99  - symbol: Si # 100    coordinates: [  0.369227700000000,  0.333333330000000,  0.083333330000000 ]    mass: 28.085500    reduced_to: 100  - symbol: Si # 101    coordinates: [  0.666666670000000,  0.035894360000000,  0.083333330000000 ]    mass: 28.085500    reduced_to: 101  - symbol: Si # 102    coordinates: [  0.000000000000000,  0.297438970000000,  0.250000000000000 ]    mass: 28.085500    reduced_to: 102  - symbol: Si # 103    coordinates: [  0.964105640000000,  0.333333330000000,  0.583333330000000 ]    mass: 28.085500    reduced_to: 97  - 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