# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/254e27e3-45f5-4a80-8fe8-7fb00517b9ae/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 La(AuF4)3 / R-3c (167) / materials id 28993](https://mdr.nims.go.jp/datasets/8ca399e7-76c9-40d9-9483-d5af6f6c49fb)

## 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:  - [     5.295258453333339,     3.057218889999997,     5.422382573333328 ] # a  - [    -5.295258446666661,     3.057218889999997,     5.422382573333328 ] # b  - [    -0.000000006666662,    -6.114437780000003,     5.422382573333328 ] # c  points:  - symbol: F  # 1    coordinates: [  0.197959350000000,  0.508376610000001,  0.376285410000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.508376610000000,  0.376285410000001,  0.197959350000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.376285410000000,  0.197959350000001,  0.508376610000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.123714590000000,  0.991623380000001,  0.302040650000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.991623380000000,  0.302040650000001,  0.123714590000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.302040650000000,  0.123714590000001,  0.991623380000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.802040650000000,  0.491623390000002,  0.623714590000000 ]    mass: 18.998403  - symbol: F  # 8    coordinates: [  0.491623390000000,  0.623714590000002,  0.802040650000000 ]    mass: 18.998403  - symbol: F  # 9    coordinates: [  0.476543500000000,  0.023456500000001,  0.250000000000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.250000000000000,  0.476543500000001,  0.023456500000000 ]    mass: 18.998403  - symbol: F  # 11    coordinates: [  0.023456500000000,  0.250000000000001,  0.476543500000000 ]    mass: 18.998403  - symbol: F  # 12    coordinates: [  0.523456500000000,  0.976543500000002,  0.750000000000000 ]    mass: 18.998403  - symbol: F  # 13    coordinates: [  0.750000000000000,  0.523456500000002,  0.976543500000000 ]    mass: 18.998403  - symbol: F  # 14    coordinates: [  0.976543500000000,  0.750000000000002,  0.523456500000000 ]    mass: 18.998403  - symbol: F  # 15    coordinates: [  0.841172020000000,  0.658827970000002,  0.250000000000000 ]    mass: 18.998403  - symbol: F  # 16    coordinates: [  0.250000000000000,  0.841172010000002,  0.658827980000000 ]    mass: 18.998403  - symbol: F  # 17    coordinates: [  0.658827980000000,  0.249999990000002,  0.841172020000000 ]    mass: 18.998403  - symbol: F  # 18    coordinates: [  0.158827980000000,  0.341172030000001,  0.750000000000000 ]    mass: 18.998403  - symbol: F  # 19    coordinates: [  0.750000000000000,  0.158827990000001,  0.341172020000000 ]    mass: 18.998403  - symbol: F  # 20    coordinates: [  0.341172020000000,  0.750000010000001,  0.158827980000000 ]    mass: 18.998403  - symbol: F  # 21    coordinates: [  0.697959350000000,  0.876285410000002,  0.008376620000000 ]    mass: 18.998403  - symbol: F  # 22    coordinates: [  0.008376620000000,  0.697959350000001,  0.876285410000000 ]    mass: 18.998403  - symbol: F  # 23    coordinates: [  0.876285410000000,  0.008376620000002,  0.697959350000000 ]    mass: 18.998403  - symbol: F  # 24    coordinates: [  0.623714590000000,  0.802040650000002,  0.491623390000000 ]    mass: 18.998403  - symbol: La # 25    coordinates: [  0.250000000000000,  0.250000000000001,  0.250000000000000 ]    mass: 138.905470  - symbol: La # 26    coordinates: [  0.750000000000000,  0.750000000000002,  0.750000000000000 ]    mass: 138.905470  - symbol: Au # 27    coordinates: [  0.338993920000000,  0.161006090000001,  0.750000000000000 ]    mass: 196.966569  - symbol: Au # 28    coordinates: [  0.838993920000000,  0.249999990000002,  0.661006080000000 ]    mass: 196.966569  - symbol: Au # 29    coordinates: [  0.250000000000000,  0.661006070000002,  0.838993920000000 ]    mass: 196.966569  - symbol: Au # 30    coordinates: [  0.661006080000000,  0.838993910000002,  0.250000000000000 ]    mass: 196.966569  - symbol: Au # 31    coordinates: [  0.750000000000000,  0.338993930000001,  0.161006080000000 ]    mass: 196.966569  - symbol: Au # 32    coordinates: [  0.161006080000000,  0.750000010000001,  0.338993920000000 ]    mass: 196.966569  reciprocal_lattice: # without 2pi  - [     0.094424097467802,     0.054515778015463,     0.061473591880556 ] # a*  - [    -0.094424097467802,     0.054515778221367,     0.061473591880556 ] # b*  - [     0.000000000000000,    -0.109031556236830,     0.061473591880556 ] # c*unit_cell:  lattice:  - [    10.590516900000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.295258440000000,     9.171656670000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.267147720000001 ] # c  points:  - symbol: F  # 1    coordinates: [  0.837085560000000,  0.984588380000000,  0.360873790000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.147502820000000,  0.162914440000000,  0.360873790000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.015411620000000,  0.852497180000000,  0.360873790000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.651255050000000,  0.170418890000000,  0.472459540000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.519163840000000,  0.348744950000000,  0.472459540000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.829581110000000,  0.480836160000000,  0.472459540000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.162914440000000,  0.015411620000000,  0.639126210000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.852497180000000,  0.837085560000000,  0.639126210000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.226543500000000,  0.000000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.000000000000000,  0.226543500000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.773456500000000,  0.773456500000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.773456500000000,  0.000000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.000000000000000,  0.773456500000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.226543500000000,  0.226543500000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 15    coordinates: [  0.257838690000000,  0.333333330000000,  0.583333330000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.666666670000000,  0.924505350000000,  0.583333330000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 17    coordinates: [  0.075494650000000,  0.742161310000000,  0.583333330000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.742161310000000,  0.666666670000000,  0.416666670000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.333333330000000,  0.075494650000000,  0.416666670000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.924505350000000,  0.257838690000000,  0.416666670000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 21    coordinates: [  0.170418890000000,  0.519163840000000,  0.527540460000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.480836160000000,  0.651255050000000,  0.527540460000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.348744950000000,  0.829581110000000,  0.527540460000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.984588380000000,  0.147502820000000,  0.639126210000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 25    coordinates: [  0.503752230000000,  0.317921720000000,  0.694207130000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 26    coordinates: [  0.814169490000000,  0.496247770000000,  0.694207130000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 27    coordinates: [  0.682078280000000,  0.185830510000000,  0.694207130000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 28    coordinates: [  0.317921720000000,  0.503752230000000,  0.805792870000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 29    coordinates: [  0.185830510000000,  0.682078280000000,  0.805792870000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 30    coordinates: [  0.496247770000000,  0.814169490000000,  0.805792870000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 31    coordinates: [  0.829581110000000,  0.348744950000000,  0.972459540000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 32    coordinates: [  0.519163840000000,  0.170418890000000,  0.972459540000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 33    coordinates: [  0.893210160000000,  0.333333330000000,  0.583333330000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 34    coordinates: [  0.666666670000000,  0.559876830000000,  0.583333330000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 35    coordinates: [  0.440123170000000,  0.106789840000000,  0.583333330000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 36    coordinates: [  0.440123170000000,  0.333333330000000,  0.083333330000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 37    coordinates: [  0.666666670000000,  0.106789840000000,  0.083333330000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 38    coordinates: [  0.893210160000000,  0.559876830000000,  0.083333330000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 39    coordinates: [  0.924505350000000,  0.666666670000000,  0.916666670000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 40    coordinates: [  0.333333330000000,  0.257838690000000,  0.916666670000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 41    coordinates: [  0.742161310000000,  0.075494650000000,  0.916666670000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 42    coordinates: [  0.408827980000000,  0.000000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 43    coordinates: [  0.000000000000000,  0.408827980000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 44    coordinates: [  0.591172020000000,  0.591172020000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 45    coordinates: [  0.837085560000000,  0.852497180000000,  0.860873790000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 46    coordinates: [  0.147502820000000,  0.984588380000000,  0.860873790000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 47    coordinates: [  0.015411620000000,  0.162914440000000,  0.860873790000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 48    coordinates: [  0.651255050000000,  0.480836160000000,  0.972459540000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 49    coordinates: [  0.170418890000000,  0.651255050000000,  0.027540460000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 50    coordinates: [  0.480836160000000,  0.829581110000000,  0.027540460000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 51    coordinates: [  0.348744950000000,  0.519163840000000,  0.027540460000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 52    coordinates: [  0.984588380000000,  0.837085560000000,  0.139126210000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 53    coordinates: [  0.852497180000000,  0.015411620000000,  0.139126210000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 54    coordinates: [  0.162914440000000,  0.147502820000000,  0.139126210000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 55    coordinates: [  0.496247770000000,  0.682078280000000,  0.305792870000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 56    coordinates: [  0.185830510000000,  0.503752230000000,  0.305792870000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 57    coordinates: [  0.559876830000000,  0.666666670000000,  0.916666670000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 58    coordinates: [  0.333333330000000,  0.893210160000000,  0.916666670000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 59    coordinates: [  0.106789840000000,  0.440123170000000,  0.916666670000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 60    coordinates: [  0.106789840000000,  0.666666670000000,  0.416666670000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 61    coordinates: [  0.333333330000000,  0.440123170000000,  0.416666670000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 62    coordinates: [  0.559876830000000,  0.893210160000000,  0.416666670000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 63    coordinates: [  0.591172020000000,  0.000000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 64    coordinates: [  0.000000000000000,  0.591172020000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 65    coordinates: [  0.408827980000000,  0.408827980000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 66    coordinates: [  0.075494650000000,  0.333333330000000,  0.083333330000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 67    coordinates: [  0.666666670000000,  0.742161310000000,  0.083333330000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 68    coordinates: [  0.257838690000000,  0.924505350000000,  0.083333330000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 69    coordinates: [  0.503752230000000,  0.185830510000000,  0.194207130000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 70    coordinates: [  0.814169490000000,  0.317921720000000,  0.194207130000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 71    coordinates: [  0.682078280000000,  0.496247770000000,  0.194207130000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 72    coordinates: [  0.317921720000000,  0.814169490000000,  0.305792870000000 ]    mass: 18.998403    reduced_to: 24  - symbol: La # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 74    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 74  - symbol: La # 75    coordinates: [  0.666666670000000,  0.333333330000000,  0.583333330000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 76    coordinates: [  0.666666670000000,  0.333333330000000,  0.083333330000000 ]    mass: 138.905470    reduced_to: 74  - symbol: La # 77    coordinates: [  0.333333330000000,  0.666666670000000,  0.916666670000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 78    coordinates: [  0.333333330000000,  0.666666670000000,  0.416666670000000 ]    mass: 138.905470    reduced_to: 74  - symbol: Au # 79    coordinates: [  0.922327250000000,  0.666666670000000,  0.416666670000000 ]    mass: 196.966569    reduced_to: 79  - symbol: Au # 80    coordinates: [  0.255660590000000,  0.922327250000000,  0.583333330000000 ]    mass: 196.966569    reduced_to: 80  - symbol: Au # 81    coordinates: [  0.666666670000000,  0.744339410000000,  0.583333330000000 ]    mass: 196.966569    reduced_to: 81  - symbol: Au # 82    coordinates: [  0.077672750000000,  0.333333330000000,  0.583333330000000 ]    mass: 196.966569    reduced_to: 82  - symbol: Au # 83    coordinates: [  0.333333330000000,  0.255660590000000,  0.416666670000000 ]    mass: 196.966569    reduced_to: 83  - symbol: Au # 84    coordinates: [  0.744339410000000,  0.077672750000000,  0.416666670000000 ]    mass: 196.966569    reduced_to: 84  - symbol: Au # 85    coordinates: [  0.588993920000000,  0.000000000000000,  0.750000000000000 ]    mass: 196.966569    reduced_to: 79  - symbol: Au # 86    coordinates: [  0.922327250000000,  0.255660590000000,  0.916666670000000 ]    mass: 196.966569    reduced_to: 80  - symbol: Au # 87    coordinates: [  0.333333330000000,  0.077672750000000,  0.916666670000000 ]    mass: 196.966569    reduced_to: 81  - symbol: Au # 88    coordinates: [  0.744339410000000,  0.666666670000000,  0.916666670000000 ]    mass: 196.966569    reduced_to: 82  - symbol: Au # 89    coordinates: [  0.000000000000000,  0.588993920000000,  0.750000000000000 ]    mass: 196.966569    reduced_to: 83  - symbol: Au # 90    coordinates: [  0.411006080000000,  0.411006080000000,  0.750000000000000 ]    mass: 196.966569    reduced_to: 84  - symbol: Au # 91    coordinates: [  0.255660590000000,  0.333333330000000,  0.083333330000000 ]    mass: 196.966569    reduced_to: 79  - symbol: Au # 92    coordinates: [  0.588993920000000,  0.588993920000000,  0.250000000000000 ]    mass: 196.966569    reduced_to: 80  - symbol: Au # 93    coordinates: [  0.000000000000000,  0.411006080000000,  0.250000000000000 ]    mass: 196.966569    reduced_to: 81  - symbol: Au # 94    coordinates: [  0.411006080000000,  0.000000000000000,  0.250000000000000 ]    mass: 196.966569    reduced_to: 82  - symbol: Au # 95    coordinates: [  0.666666670000000,  0.922327250000000,  0.083333330000000 ]    mass: 196.966569    reduced_to: 83  - symbol: Au # 96    coordinates: [  0.077672750000000,  0.744339410000000,  0.083333330000000 ]    mass: 196.966569    reduced_to: 84supercell:  lattice:  - [    10.590516900000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.295258440000000,     9.171656670000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.267147720000001 ] # c  points:  - symbol: F  # 1    coordinates: [  0.837085560000000,  0.984588380000000,  0.360873790000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.147502820000000,  0.162914440000000,  0.360873790000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.015411620000000,  0.852497180000000,  0.360873790000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.651255050000000,  0.170418890000000,  0.472459540000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.519163840000000,  0.348744950000000,  0.472459540000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.829581110000000,  0.480836160000000,  0.472459540000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.162914440000000,  0.015411620000000,  0.639126210000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.852497180000000,  0.837085560000000,  0.639126210000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.226543500000000,  0.000000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.000000000000000,  0.226543500000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.773456500000000,  0.773456500000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.773456500000000,  0.000000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.000000000000000,  0.773456500000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.226543500000000,  0.226543500000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 15    coordinates: [  0.257838690000000,  0.333333330000000,  0.583333330000000 ]    mass: 18.998403    reduced_to: 15  - 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symbol: F  # 72    coordinates: [  0.317921720000000,  0.814169490000000,  0.305792870000000 ]    mass: 18.998403    reduced_to: 24  - symbol: La # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 74    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 74  - symbol: La # 75    coordinates: [  0.666666670000000,  0.333333330000000,  0.583333330000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 76    coordinates: [  0.666666670000000,  0.333333330000000,  0.083333330000000 ]    mass: 138.905470    reduced_to: 74  - symbol: La # 77    coordinates: [  0.333333330000000,  0.666666670000000,  0.916666670000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 78    coordinates: [  0.333333330000000,  0.666666670000000,  0.416666670000000 ]    mass: 138.905470    reduced_to: 74  - symbol: Au # 79    coordinates: [  0.922327250000000,  0.666666670000000,  0.416666670000000 ]    mass: 196.966569    reduced_to: 79  - symbol: Au # 80    coordinates: [  0.255660590000000,  0.922327250000000,  0.583333330000000 ]    mass: 196.966569    reduced_to: 80  - symbol: Au # 81    coordinates: [  0.666666670000000,  0.744339410000000,  0.583333330000000 ]    mass: 196.966569    reduced_to: 81  - symbol: Au # 82    coordinates: [  0.077672750000000,  0.333333330000000,  0.583333330000000 ]    mass: 196.966569    reduced_to: 82  - symbol: Au # 83    coordinates: [  0.333333330000000,  0.255660590000000,  0.416666670000000 ]    mass: 196.966569    reduced_to: 83  - symbol: Au # 84    coordinates: [  0.744339410000000,  0.077672750000000,  0.416666670000000 ]    mass: 196.966569    reduced_to: 84  - symbol: Au # 85    coordinates: [  0.588993920000000,  0.000000000000000,  0.750000000000000 ]    mass: 196.966569    reduced_to: 79  - symbol: Au # 86    coordinates: [  0.922327250000000,  0.255660590000000,  0.916666670000000 ]    mass: 196.966569    reduced_to: 80  - symbol: Au # 87    coordinates: [  0.333333330000000,  0.077672750000000,  0.916666670000000 ]    mass: 196.966569    reduced_to: 81  - symbol: Au # 88    coordinates: [  0.744339410000000,  0.666666670000000,  0.916666670000000 ]    mass: 196.966569    reduced_to: 82  - symbol: Au # 89    coordinates: [  0.000000000000000,  0.588993920000000,  0.750000000000000 ]    mass: 196.966569    reduced_to: 83  - symbol: Au # 90    coordinates: [  0.411006080000000,  0.411006080000000,  0.750000000000000 ]    mass: 196.966569    reduced_to: 84  - symbol: Au # 91    coordinates: [  0.255660590000000,  0.333333330000000,  0.083333330000000 ]    mass: 196.966569    reduced_to: 79  - symbol: Au # 92    coordinates: [  0.588993920000000,  0.588993920000000,  0.250000000000000 ]    mass: 196.966569    reduced_to: 80  - symbol: Au # 93    coordinates: [  0.000000000000000,  0.411006080000000,  0.250000000000000 ]    mass: 196.966569    reduced_to: 81  - symbol: Au # 94    coordinates: [  0.411006080000000,  0.000000000000000,  0.250000000000000 ]    mass: 196.966569    reduced_to: 82  - symbol: Au # 95    coordinates: [  0.666666670000000,  0.922327250000000,  0.083333330000000 ]    mass: 196.966569    reduced_to: 83  - 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