# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/41199ceb-3835-4c69-825f-39b47b9b2df3/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 Ba3Ho(BO3)3 / P6_3cm (185) / materials id 14384](https://mdr.nims.go.jp/datasets/fb29bf7d-99ae-46d0-beba-973c1eb303f3)

## 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: "P6_3cm"  number: 185  Hall_symbol: "P 6c -2"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     9.406185779999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.703092890000000,     8.145995830000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.489618830000001 ] # c  points:  - symbol: B  # 1    coordinates: [  0.659487120000000,  0.000000000000000,  0.580967550000000 ]    mass: 10.811000  - symbol: B  # 2    coordinates: [  0.000000000000000,  0.340512880000000,  0.080967550000000 ]    mass: 10.811000  - symbol: B  # 3    coordinates: [  0.659487120000000,  0.659487120000000,  0.080967550000000 ]    mass: 10.811000  - symbol: B  # 4    coordinates: [  0.340512880000000,  0.340512880000000,  0.580967550000000 ]    mass: 10.811000  - symbol: B  # 5    coordinates: [  0.000000000000000,  0.659487120000000,  0.580967550000000 ]    mass: 10.811000  - symbol: B  # 6    coordinates: [  0.340512880000000,  0.000000000000000,  0.080967550000000 ]    mass: 10.811000  - symbol: B  # 7    coordinates: [  0.667230690000000,  0.000000000000000,  0.751605370000000 ]    mass: 10.811000  - symbol: B  # 8    coordinates: [  0.000000000000000,  0.332769310000000,  0.251605370000000 ]    mass: 10.811000  - symbol: B  # 9    coordinates: [  0.667230690000000,  0.667230690000000,  0.251605370000000 ]    mass: 10.811000  - symbol: B  # 10    coordinates: [  0.332769310000000,  0.332769310000000,  0.751605370000000 ]    mass: 10.811000  - symbol: B  # 11    coordinates: [  0.000000000000000,  0.667230690000000,  0.751605370000000 ]    mass: 10.811000  - symbol: B  # 12    coordinates: [  0.332769310000000,  0.000000000000000,  0.251605370000000 ]    mass: 10.811000  - symbol: B  # 13    coordinates: [  0.673979730000000,  0.000000000000000,  0.925319220000000 ]    mass: 10.811000  - symbol: B  # 14    coordinates: [  0.000000000000000,  0.326020270000000,  0.425319220000000 ]    mass: 10.811000  - symbol: B  # 15    coordinates: [  0.673979730000000,  0.673979730000000,  0.425319220000000 ]    mass: 10.811000  - symbol: B  # 16    coordinates: [  0.326020270000000,  0.326020270000000,  0.925319220000000 ]    mass: 10.811000  - symbol: B  # 17    coordinates: [  0.000000000000000,  0.673979730000000,  0.925319220000000 ]    mass: 10.811000  - symbol: B  # 18    coordinates: [  0.326020270000000,  0.000000000000000,  0.425319220000000 ]    mass: 10.811000  - symbol: O  # 19    coordinates: [  0.806007540000000,  0.000000000000000,  0.570276720000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.000000000000000,  0.193992460000000,  0.070276720000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.806007540000000,  0.806007540000000,  0.070276720000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.193992460000000,  0.193992460000000,  0.570276720000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.000000000000000,  0.806007540000000,  0.570276720000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.193992460000000,  0.000000000000000,  0.070276720000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.660554700000000,  0.512831120000000,  0.086082690000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.852276410000000,  0.339445300000000,  0.086082690000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.487168880000000,  0.147723590000000,  0.086082690000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.512831120000000,  0.852276410000000,  0.586082690000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.339445300000000,  0.487168880000000,  0.586082690000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.147723590000000,  0.660554700000000,  0.586082690000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.660554700000000,  0.147723590000000,  0.586082690000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.147723590000000,  0.487168880000000,  0.086082690000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.512831120000000,  0.660554700000000,  0.086082690000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.487168880000000,  0.339445300000000,  0.586082690000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.852276410000000,  0.512831120000000,  0.586082690000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.339445300000000,  0.852276410000000,  0.086082690000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.519292530000000,  0.000000000000000,  0.751842120000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.000000000000000,  0.480707470000000,  0.251842120000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.519292530000000,  0.519292530000000,  0.251842120000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.480707470000000,  0.480707470000000,  0.751842120000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.000000000000000,  0.519292530000000,  0.751842120000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.480707470000000,  0.000000000000000,  0.251842120000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.815095040000000,  0.667142760000000,  0.251107850000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.852047720000000,  0.184904960000000,  0.251107850000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.332857240000000,  0.147952280000000,  0.251107850000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.667142760000000,  0.852047720000000,  0.751107850000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.184904960000000,  0.332857240000000,  0.751107850000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.147952280000000,  0.815095040000000,  0.751107850000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.815095040000000,  0.147952280000000,  0.751107850000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.147952280000000,  0.332857240000000,  0.251107850000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.667142760000000,  0.815095040000000,  0.251107850000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.332857240000000,  0.184904960000000,  0.751107850000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.852047720000000,  0.667142760000000,  0.751107850000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.184904960000000,  0.852047720000000,  0.251107850000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.674130650000000,  0.527148820000000,  0.430575690000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.853018170000000,  0.325869350000000,  0.430575690000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.472851180000000,  0.146981830000000,  0.430575690000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.527148820000000,  0.853018170000000,  0.930575690000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.325869350000000,  0.472851180000000,  0.930575690000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.146981830000000,  0.674130650000000,  0.930575690000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.674130650000000,  0.146981830000000,  0.930575690000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.146981830000000,  0.472851180000000,  0.430575690000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.527148820000000,  0.674130650000000,  0.430575690000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.472851180000000,  0.325869350000000,  0.930575690000000 ]    mass: 15.999400  - symbol: O  # 65    coordinates: [  0.853018170000000,  0.527148820000000,  0.930575690000000 ]    mass: 15.999400  - symbol: O  # 66    coordinates: [  0.325869350000000,  0.853018170000000,  0.430575690000000 ]    mass: 15.999400  - symbol: O  # 67    coordinates: [  0.820129050000000,  0.000000000000000,  0.915633570000000 ]    mass: 15.999400  - symbol: O  # 68    coordinates: [  0.000000000000000,  0.179870950000000,  0.415633570000000 ]    mass: 15.999400  - symbol: O  # 69    coordinates: [  0.820129050000000,  0.820129050000000,  0.415633570000000 ]    mass: 15.999400  - symbol: O  # 70    coordinates: [  0.179870950000000,  0.179870950000000,  0.915633570000000 ]    mass: 15.999400  - symbol: O  # 71    coordinates: [  0.000000000000000,  0.820129050000000,  0.915633570000000 ]    mass: 15.999400  - symbol: O  # 72    coordinates: [  0.179870950000000,  0.000000000000000,  0.415633570000000 ]    mass: 15.999400  - symbol: Ba # 73    coordinates: [  0.680062560000000,  0.000000000000000,  0.130634720000000 ]    mass: 137.327000  - symbol: Ba # 74    coordinates: [  0.000000000000000,  0.319937440000000,  0.630634720000000 ]    mass: 137.327000  - symbol: Ba # 75    coordinates: [  0.680062560000000,  0.680062560000000,  0.630634720000000 ]    mass: 137.327000  - symbol: Ba # 76    coordinates: [  0.319937440000000,  0.319937440000000,  0.130634720000000 ]    mass: 137.327000  - symbol: Ba # 77    coordinates: [  0.000000000000000,  0.680062560000000,  0.130634720000000 ]    mass: 137.327000  - symbol: Ba # 78    coordinates: [  0.319937440000000,  0.000000000000000,  0.630634720000000 ]    mass: 137.327000  - symbol: Ba # 79    coordinates: [  0.653996580000000,  0.000000000000000,  0.370984690000000 ]    mass: 137.327000  - symbol: Ba # 80    coordinates: [  0.000000000000000,  0.346003420000000,  0.870984690000000 ]    mass: 137.327000  - symbol: Ba # 81    coordinates: [  0.653996580000000,  0.653996580000000,  0.870984690000000 ]    mass: 137.327000  - symbol: Ba # 82    coordinates: [  0.346003420000000,  0.346003420000000,  0.370984690000000 ]    mass: 137.327000  - symbol: Ba # 83    coordinates: [  0.000000000000000,  0.653996580000000,  0.370984690000000 ]    mass: 137.327000  - symbol: Ba # 84    coordinates: [  0.346003420000000,  0.000000000000000,  0.870984690000000 ]    mass: 137.327000  - symbol: Ba # 85    coordinates: [  0.333333330000000,  0.666666670000000,  0.724611750000000 ]    mass: 137.327000  - symbol: Ba # 86    coordinates: [  0.666666670000000,  0.333333330000000,  0.224611750000000 ]    mass: 137.327000  - symbol: Ba # 87    coordinates: [  0.333333330000000,  0.666666670000000,  0.224611750000000 ]    mass: 137.327000  - symbol: Ba # 88    coordinates: [  0.666666670000000,  0.333333330000000,  0.724611750000000 ]    mass: 137.327000  - symbol: Ba # 89    coordinates: [  0.000000000000000,  0.000000000000000,  0.282125820000000 ]    mass: 137.327000  - symbol: Ba # 90    coordinates: [  0.000000000000000,  0.000000000000000,  0.782125820000000 ]    mass: 137.327000  - symbol: Ho # 91    coordinates: [  0.333333330000000,  0.666666670000000,  0.003405730000000 ]    mass: 164.930320  - symbol: Ho # 92    coordinates: [  0.666666670000000,  0.333333330000000,  0.503405730000000 ]    mass: 164.930320  - symbol: Ho # 93    coordinates: [  0.333333330000000,  0.666666670000000,  0.503405730000000 ]    mass: 164.930320  - symbol: Ho # 94    coordinates: [  0.666666670000000,  0.333333330000000,  0.003405730000000 ]    mass: 164.930320  - symbol: Ho # 95    coordinates: [  0.000000000000000,  0.000000000000000,  0.498249910000000 ]    mass: 164.930320  - symbol: Ho # 96    coordinates: [  0.000000000000000,  0.000000000000000,  0.998249910000000 ]    mass: 164.930320  reciprocal_lattice: # without 2pi  - [     0.106313018197691,     0.061379849736555,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.122759699473109,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.057176774961196 ] # c*unit_cell:  lattice:  - [     9.406185779999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.703092890000000,     8.145995830000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.489618830000001 ] # c  points:  - symbol: B  # 1    coordinates: [  0.659487120000000,  0.000000000000000,  0.580967550000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.000000000000000,  0.340512880000000,  0.080967550000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.659487120000000,  0.659487120000000,  0.080967550000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.340512880000000,  0.340512880000000,  0.580967550000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 5    coordinates: [  0.000000000000000,  0.659487120000000,  0.580967550000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.340512880000000,  0.000000000000000,  0.080967550000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 7    coordinates: [  0.667230690000000,  0.000000000000000,  0.751605370000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 8    coordinates: [  0.000000000000000,  0.332769310000000,  0.251605370000000 ]    mass: 10.811000    reduced_to: 8  - symbol: B  # 9    coordinates: [  0.667230690000000,  0.667230690000000,  0.251605370000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 10    coordinates: [  0.332769310000000,  0.332769310000000,  0.751605370000000 ]    mass: 10.811000    reduced_to: 10  - symbol: B  # 11    coordinates: [  0.000000000000000,  0.667230690000000,  0.751605370000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 12    coordinates: [  0.332769310000000,  0.000000000000000,  0.251605370000000 ]    mass: 10.811000    reduced_to: 12  - symbol: B  # 13    coordinates: [  0.673979730000000,  0.000000000000000,  0.925319220000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 14    coordinates: [  0.000000000000000,  0.326020270000000,  0.425319220000000 ]    mass: 10.811000    reduced_to: 14  - symbol: B  # 15    coordinates: [  0.673979730000000,  0.673979730000000,  0.425319220000000 ]    mass: 10.811000    reduced_to: 15  - symbol: B  # 16    coordinates: [  0.326020270000000,  0.326020270000000,  0.925319220000000 ]    mass: 10.811000    reduced_to: 16  - symbol: B  # 17    coordinates: [  0.000000000000000,  0.673979730000000,  0.925319220000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 18    coordinates: [  0.326020270000000,  0.000000000000000,  0.425319220000000 ]    mass: 10.811000    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.806007540000000,  0.000000000000000,  0.570276720000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.000000000000000,  0.193992460000000,  0.070276720000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.806007540000000,  0.806007540000000,  0.070276720000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.193992460000000,  0.193992460000000,  0.570276720000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.000000000000000,  0.806007540000000,  0.570276720000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.193992460000000,  0.000000000000000,  0.070276720000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.660554700000000,  0.512831120000000,  0.086082690000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.852276410000000,  0.339445300000000,  0.086082690000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.487168880000000,  0.147723590000000,  0.086082690000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.512831120000000,  0.852276410000000,  0.586082690000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.339445300000000,  0.487168880000000,  0.586082690000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.147723590000000,  0.660554700000000,  0.586082690000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.660554700000000,  0.147723590000000,  0.586082690000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.147723590000000,  0.487168880000000,  0.086082690000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.512831120000000,  0.660554700000000,  0.086082690000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.487168880000000,  0.339445300000000,  0.586082690000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.852276410000000,  0.512831120000000,  0.586082690000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.339445300000000,  0.852276410000000,  0.086082690000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.519292530000000,  0.000000000000000,  0.751842120000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.000000000000000,  0.480707470000000,  0.251842120000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.519292530000000,  0.519292530000000,  0.251842120000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.480707470000000,  0.480707470000000,  0.751842120000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.000000000000000,  0.519292530000000,  0.751842120000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.480707470000000,  0.000000000000000,  0.251842120000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.815095040000000,  0.667142760000000,  0.251107850000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.852047720000000,  0.184904960000000,  0.251107850000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.332857240000000,  0.147952280000000,  0.251107850000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.667142760000000,  0.852047720000000,  0.751107850000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.184904960000000,  0.332857240000000,  0.751107850000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.147952280000000,  0.815095040000000,  0.751107850000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.815095040000000,  0.147952280000000,  0.751107850000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.147952280000000,  0.332857240000000,  0.251107850000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.667142760000000,  0.815095040000000,  0.251107850000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.332857240000000,  0.184904960000000,  0.751107850000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.852047720000000,  0.667142760000000,  0.751107850000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.184904960000000,  0.852047720000000,  0.251107850000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.674130650000000,  0.527148820000000,  0.430575690000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.853018170000000,  0.325869350000000,  0.430575690000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.472851180000000,  0.146981830000000,  0.430575690000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.527148820000000,  0.853018170000000,  0.930575690000000 ]    mass: 15.999400    reduced_to: 58  - 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symbol: O  # 67    coordinates: [  0.820129050000000,  0.000000000000000,  0.915633570000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.000000000000000,  0.179870950000000,  0.415633570000000 ]    mass: 15.999400    reduced_to: 68  - symbol: O  # 69    coordinates: [  0.820129050000000,  0.820129050000000,  0.415633570000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.179870950000000,  0.179870950000000,  0.915633570000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 71    coordinates: [  0.000000000000000,  0.820129050000000,  0.915633570000000 ]    mass: 15.999400    reduced_to: 71  - symbol: O  # 72    coordinates: [  0.179870950000000,  0.000000000000000,  0.415633570000000 ]    mass: 15.999400    reduced_to: 72  - symbol: Ba # 73    coordinates: [  0.680062560000000,  0.000000000000000,  0.130634720000000 ]    mass: 137.327000    reduced_to: 73  - symbol: Ba # 74    coordinates: [  0.000000000000000,  0.319937440000000,  0.630634720000000 ]    mass: 137.327000    reduced_to: 74  - 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symbol: Ho # 91    coordinates: [  0.333333330000000,  0.666666670000000,  0.003405730000000 ]    mass: 164.930320    reduced_to: 91  - symbol: Ho # 92    coordinates: [  0.666666670000000,  0.333333330000000,  0.503405730000000 ]    mass: 164.930320    reduced_to: 92  - symbol: Ho # 93    coordinates: [  0.333333330000000,  0.666666670000000,  0.503405730000000 ]    mass: 164.930320    reduced_to: 93  - symbol: Ho # 94    coordinates: [  0.666666670000000,  0.333333330000000,  0.003405730000000 ]    mass: 164.930320    reduced_to: 94  - symbol: Ho # 95    coordinates: [  0.000000000000000,  0.000000000000000,  0.498249910000000 ]    mass: 164.930320    reduced_to: 95  - symbol: Ho # 96    coordinates: [  0.000000000000000,  0.000000000000000,  0.998249910000000 ]    mass: 164.930320    reduced_to: 96supercell:  lattice:  - [     9.406185779999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.703092890000000,     8.145995830000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.489618830000001 ] # c  points:  - symbol: B  # 1    coordinates: [  0.659487120000000,  0.000000000000000,  0.580967550000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.000000000000000,  0.340512880000000,  0.080967550000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.659487120000000,  0.659487120000000,  0.080967550000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.340512880000000,  0.340512880000000,  0.580967550000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 5    coordinates: [  0.000000000000000,  0.659487120000000,  0.580967550000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.340512880000000,  0.000000000000000,  0.080967550000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 7    coordinates: [  0.667230690000000,  0.000000000000000,  0.751605370000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 8    coordinates: [  0.000000000000000,  0.332769310000000,  0.251605370000000 ]    mass: 10.811000    reduced_to: 8  - 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symbol: O  # 25    coordinates: [  0.660554700000000,  0.512831120000000,  0.086082690000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.852276410000000,  0.339445300000000,  0.086082690000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.487168880000000,  0.147723590000000,  0.086082690000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.512831120000000,  0.852276410000000,  0.586082690000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.339445300000000,  0.487168880000000,  0.586082690000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.147723590000000,  0.660554700000000,  0.586082690000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.660554700000000,  0.147723590000000,  0.586082690000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.147723590000000,  0.487168880000000,  0.086082690000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.512831120000000,  0.660554700000000,  0.086082690000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.487168880000000,  0.339445300000000,  0.586082690000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.852276410000000,  0.512831120000000,  0.586082690000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.339445300000000,  0.852276410000000,  0.086082690000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.519292530000000,  0.000000000000000,  0.751842120000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.000000000000000,  0.480707470000000,  0.251842120000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.519292530000000,  0.519292530000000,  0.251842120000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.480707470000000,  0.480707470000000,  0.751842120000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.000000000000000,  0.519292530000000,  0.751842120000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.480707470000000,  0.000000000000000,  0.251842120000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.815095040000000,  0.667142760000000,  0.251107850000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.852047720000000,  0.184904960000000,  0.251107850000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.332857240000000,  0.147952280000000,  0.251107850000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.667142760000000,  0.852047720000000,  0.751107850000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.184904960000000,  0.332857240000000,  0.751107850000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.147952280000000,  0.815095040000000,  0.751107850000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.815095040000000,  0.147952280000000,  0.751107850000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.147952280000000,  0.332857240000000,  0.251107850000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.667142760000000,  0.815095040000000,  0.251107850000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.332857240000000,  0.184904960000000,  0.751107850000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.852047720000000,  0.667142760000000,  0.751107850000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.184904960000000,  0.852047720000000,  0.251107850000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.674130650000000,  0.527148820000000,  0.430575690000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.853018170000000,  0.325869350000000,  0.430575690000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.472851180000000,  0.146981830000000,  0.430575690000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.527148820000000,  0.853018170000000,  0.930575690000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.325869350000000,  0.472851180000000,  0.930575690000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.146981830000000,  0.674130650000000,  0.930575690000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.674130650000000,  0.146981830000000,  0.930575690000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.146981830000000,  0.472851180000000,  0.430575690000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.527148820000000,  0.674130650000000,  0.430575690000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.472851180000000,  0.325869350000000,  0.930575690000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.853018170000000,  0.527148820000000,  0.930575690000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.325869350000000,  0.853018170000000,  0.430575690000000 ]    mass: 15.999400    reduced_to: 66  - symbol: O  # 67    coordinates: [  0.820129050000000,  0.000000000000000,  0.915633570000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.000000000000000,  0.179870950000000,  0.415633570000000 ]    mass: 15.999400    reduced_to: 68  - symbol: O  # 69    coordinates: [  0.820129050000000,  0.820129050000000,  0.415633570000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.179870950000000,  0.179870950000000,  0.915633570000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 71    coordinates: [  0.000000000000000,  0.820129050000000,  0.915633570000000 ]    mass: 15.999400    reduced_to: 71  - symbol: O  # 72    coordinates: [  0.179870950000000,  0.000000000000000,  0.415633570000000 ]    mass: 15.999400    reduced_to: 72  - symbol: Ba # 73    coordinates: [  0.680062560000000,  0.000000000000000,  0.130634720000000 ]    mass: 137.327000    reduced_to: 73  - symbol: Ba # 74    coordinates: [  0.000000000000000,  0.319937440000000,  0.630634720000000 ]    mass: 137.327000    reduced_to: 74  - symbol: Ba # 75    coordinates: [  0.680062560000000,  0.680062560000000,  0.630634720000000 ]    mass: 137.327000    reduced_to: 75  - symbol: Ba # 76    coordinates: [  0.319937440000000,  0.319937440000000,  0.130634720000000 ]    mass: 137.327000    reduced_to: 76  - symbol: Ba # 77    coordinates: [  0.000000000000000,  0.680062560000000,  0.130634720000000 ]    mass: 137.327000    reduced_to: 77  - symbol: Ba # 78    coordinates: [  0.319937440000000,  0.000000000000000,  0.630634720000000 ]    mass: 137.327000    reduced_to: 78  - symbol: Ba # 79    coordinates: [  0.653996580000000,  0.000000000000000,  0.370984690000000 ]    mass: 137.327000    reduced_to: 79  - symbol: Ba # 80    coordinates: [  0.000000000000000,  0.346003420000000,  0.870984690000000 ]    mass: 137.327000    reduced_to: 80  - symbol: Ba # 81    coordinates: [  0.653996580000000,  0.653996580000000,  0.870984690000000 ]    mass: 137.327000    reduced_to: 81  - symbol: Ba # 82    coordinates: [  0.346003420000000,  0.346003420000000,  0.370984690000000 ]    mass: 137.327000    reduced_to: 82  - symbol: Ba # 83    coordinates: [  0.000000000000000,  0.653996580000000,  0.370984690000000 ]    mass: 137.327000    reduced_to: 83  - symbol: Ba # 84    coordinates: [  0.346003420000000,  0.000000000000000,  0.870984690000000 ]    mass: 137.327000    reduced_to: 84  - symbol: Ba # 85    coordinates: [  0.333333330000000,  0.666666670000000,  0.724611750000000 ]    mass: 137.327000    reduced_to: 85  - symbol: Ba # 86    coordinates: [  0.666666670000000,  0.333333330000000,  0.224611750000000 ]    mass: 137.327000    reduced_to: 86  - symbol: Ba # 87    coordinates: [  0.333333330000000,  0.666666670000000,  0.224611750000000 ]    mass: 137.327000    reduced_to: 87  - symbol: Ba # 88    coordinates: [  0.666666670000000,  0.333333330000000,  0.724611750000000 ]    mass: 137.327000    reduced_to: 88  - 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