# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/22bf9033-043b-4374-9abe-c5d2e9e0f73d/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 Ba(InSe2)2 / Fddd (70) / materials id 21766](https://mdr.nims.go.jp/datasets/cad9fafc-3529-4439-a653-75eb1e4bf3b1)

## 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: "Fddd"  number: 70  Hall_symbol: "F 2 2 -1d"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,    11.194063890000001,    11.402227105000000 ] # a  - [     6.747135365000000,     0.000000000000000,    11.402227105000000 ] # b  - [     6.747135365000000,    11.194063890000001,     0.000000000000000 ] # c  points:  - symbol: Se # 1    coordinates: [  0.303672330000000,  0.443895190000000,  0.771403350000000 ]    mass: 78.960000  - symbol: Se # 2    coordinates: [  0.481029130000000,  0.771403350000000,  0.443895190000000 ]    mass: 78.960000  - symbol: Se # 3    coordinates: [  0.771403350000000,  0.481029130000000,  0.303672330000000 ]    mass: 78.960000  - symbol: Se # 4    coordinates: [  0.443895190000000,  0.303672330000000,  0.481029130000000 ]    mass: 78.960000  - symbol: Se # 5    coordinates: [  0.946327670000000,  0.806104810000000,  0.478596650000000 ]    mass: 78.960000  - symbol: Se # 6    coordinates: [  0.768970870000000,  0.478596650000000,  0.806104810000000 ]    mass: 78.960000  - symbol: Se # 7    coordinates: [  0.478596650000000,  0.768970870000000,  0.946327670000000 ]    mass: 78.960000  - symbol: Se # 8    coordinates: [  0.806104810000000,  0.946327670000000,  0.768970870000000 ]    mass: 78.960000  - symbol: Se # 9    coordinates: [  0.959455130000000,  0.792842250000000,  0.974033030000000 ]    mass: 78.960000  - symbol: Se # 10    coordinates: [  0.273669590000000,  0.974033030000000,  0.792842250000000 ]    mass: 78.960000  - symbol: Se # 11    coordinates: [  0.974033030000000,  0.273669590000000,  0.959455130000000 ]    mass: 78.960000  - symbol: Se # 12    coordinates: [  0.792842250000000,  0.959455130000000,  0.273669590000000 ]    mass: 78.960000  - symbol: Se # 13    coordinates: [  0.290544870000000,  0.457157750000000,  0.275966970000000 ]    mass: 78.960000  - symbol: Se # 14    coordinates: [  0.976330410000000,  0.275966970000000,  0.457157750000000 ]    mass: 78.960000  - symbol: Se # 15    coordinates: [  0.275966970000000,  0.976330410000000,  0.290544870000000 ]    mass: 78.960000  - symbol: Se # 16    coordinates: [  0.457157750000000,  0.290544870000000,  0.976330410000000 ]    mass: 78.960000  - symbol: Se # 17    coordinates: [  0.213786170000000,  0.211370210000000,  0.036389930000000 ]    mass: 78.960000  - symbol: Se # 18    coordinates: [  0.538453690000000,  0.036389930000000,  0.211370210000000 ]    mass: 78.960000  - symbol: Se # 19    coordinates: [  0.036389930000000,  0.538453690000000,  0.213786170000000 ]    mass: 78.960000  - symbol: Se # 20    coordinates: [  0.211370210000000,  0.213786170000000,  0.538453690000000 ]    mass: 78.960000  - symbol: Se # 21    coordinates: [  0.036213830000000,  0.038629790000000,  0.213610070000000 ]    mass: 78.960000  - symbol: Se # 22    coordinates: [  0.711546310000000,  0.213610070000000,  0.038629790000000 ]    mass: 78.960000  - symbol: Se # 23    coordinates: [  0.213610070000000,  0.711546310000000,  0.036213830000000 ]    mass: 78.960000  - symbol: Se # 24    coordinates: [  0.038629790000000,  0.036213830000000,  0.711546310000000 ]    mass: 78.960000  - symbol: Se # 25    coordinates: [  0.539683080000000,  0.536281020000000,  0.710994000000000 ]    mass: 78.960000  - symbol: Se # 26    coordinates: [  0.213041900000000,  0.710994000000000,  0.536281020000000 ]    mass: 78.960000  - symbol: Se # 27    coordinates: [  0.710994000000000,  0.213041900000000,  0.539683080000000 ]    mass: 78.960000  - symbol: Se # 28    coordinates: [  0.536281020000000,  0.539683080000000,  0.213041900000000 ]    mass: 78.960000  - symbol: Se # 29    coordinates: [  0.710316920000000,  0.713718980000000,  0.539006000000000 ]    mass: 78.960000  - symbol: Se # 30    coordinates: [  0.036958100000000,  0.539006000000000,  0.713718980000000 ]    mass: 78.960000  - symbol: Se # 31    coordinates: [  0.539006000000000,  0.036958100000000,  0.710316920000000 ]    mass: 78.960000  - symbol: Se # 32    coordinates: [  0.713718980000000,  0.710316920000000,  0.036958100000000 ]    mass: 78.960000  - symbol: In # 33    coordinates: [  0.594334010000000,  0.155176190000000,  0.266041910000000 ]    mass: 114.818000  - symbol: In # 34    coordinates: [  0.984447890000000,  0.266041910000000,  0.155176190000000 ]    mass: 114.818000  - symbol: In # 35    coordinates: [  0.266041910000000,  0.984447890000000,  0.594334010000000 ]    mass: 114.818000  - symbol: In # 36    coordinates: [  0.155176190000000,  0.594334010000000,  0.984447890000000 ]    mass: 114.818000  - symbol: In # 37    coordinates: [  0.655665990000000,  0.094823810000000,  0.983958090000000 ]    mass: 114.818000  - symbol: In # 38    coordinates: [  0.265552110000000,  0.983958090000000,  0.094823810000000 ]    mass: 114.818000  - symbol: In # 39    coordinates: [  0.983958090000000,  0.265552110000000,  0.655665990000000 ]    mass: 114.818000  - symbol: In # 40    coordinates: [  0.094823810000000,  0.655665990000000,  0.265552110000000 ]    mass: 114.818000  - symbol: In # 41    coordinates: [  0.238924940000000,  0.509897480000000,  0.489486340000000 ]    mass: 114.818000  - symbol: In # 42    coordinates: [  0.761691240000000,  0.489486340000000,  0.509897480000000 ]    mass: 114.818000  - symbol: In # 43    coordinates: [  0.489486340000000,  0.761691240000000,  0.238924940000000 ]    mass: 114.818000  - symbol: In # 44    coordinates: [  0.509897480000000,  0.238924940000000,  0.761691240000000 ]    mass: 114.818000  - symbol: In # 45    coordinates: [  0.011075060000000,  0.740102520000000,  0.760513660000000 ]    mass: 114.818000  - symbol: In # 46    coordinates: [  0.488308760000000,  0.760513660000000,  0.740102520000000 ]    mass: 114.818000  - symbol: In # 47    coordinates: [  0.760513660000000,  0.488308760000000,  0.011075060000000 ]    mass: 114.818000  - symbol: In # 48    coordinates: [  0.740102520000000,  0.011075060000000,  0.488308760000000 ]    mass: 114.818000  - symbol: Ba # 49    coordinates: [  0.497898410000000,  0.497898410000000,  0.002101590000000 ]    mass: 137.327000  - symbol: Ba # 50    coordinates: [  0.002101590000000,  0.002101590000000,  0.497898410000000 ]    mass: 137.327000  - symbol: Ba # 51    coordinates: [  0.752101590000000,  0.752101590000000,  0.247898410000000 ]    mass: 137.327000  - symbol: Ba # 52    coordinates: [  0.247898410000000,  0.247898410000000,  0.752101590000000 ]    mass: 137.327000  - symbol: Ba # 53    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 137.327000  - symbol: Ba # 54    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000  - symbol: Ba # 55    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 137.327000  - symbol: Ba # 56    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 137.327000  reciprocal_lattice: # without 2pi  - [    -0.074105523744743,     0.044666530842893,     0.043851082371508 ] # a*  - [     0.074105523744743,    -0.044666530842893,     0.043851082371508 ] # b*  - [     0.074105523744743,     0.044666530842893,    -0.043851082371508 ] # c*unit_cell:  lattice:  - [    13.494270730000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    22.388127780000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    22.804454209999999 ] # c  points:  - symbol: Se # 1    coordinates: [  0.607649270000000,  0.037537840000000,  0.873783760000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 2    coordinates: [  0.607649270000000,  0.462462160000000,  0.626216240000000 ]    mass: 78.960000    reduced_to: 2  - symbol: Se # 3    coordinates: [  0.892350730000000,  0.037537840000000,  0.626216240000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 4    coordinates: [  0.892350730000000,  0.462462160000000,  0.873783760000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 5    coordinates: [  0.142350730000000,  0.712462160000000,  0.376216240000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 6    coordinates: [  0.142350730000000,  0.287537840000000,  0.623783760000000 ]    mass: 78.960000    reduced_to: 6  - symbol: Se # 7    coordinates: [  0.857649270000000,  0.712462160000000,  0.623783760000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 8    coordinates: [  0.857649270000000,  0.287537840000000,  0.376216240000000 ]    mass: 78.960000    reduced_to: 8  - symbol: Se # 9    coordinates: [  0.883437640000000,  0.466744080000000,  0.376148690000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 10    coordinates: [  0.883437640000000,  0.533255920000000,  0.623851310000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 11    coordinates: [  0.116562360000000,  0.466744080000000,  0.623851310000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 12    coordinates: [  0.116562360000000,  0.533255920000000,  0.376148690000000 ]    mass: 78.960000    reduced_to: 12  - symbol: Se # 13    coordinates: [  0.866562360000000,  0.283255920000000,  0.873851310000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 14    coordinates: [  0.866562360000000,  0.216744080000000,  0.626148690000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 15    coordinates: [  0.633437640000000,  0.283255920000000,  0.626148690000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 16    coordinates: [  0.633437640000000,  0.216744080000000,  0.873851310000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Se # 17    coordinates: [  0.623880070000000,  0.125088050000000,  0.712578190000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 18    coordinates: [  0.623880070000000,  0.374911950000000,  0.787421810000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 19    coordinates: [  0.876119930000000,  0.125088050000000,  0.787421810000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 20    coordinates: [  0.876119930000000,  0.374911950000000,  0.712578190000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Se # 21    coordinates: [  0.126119930000000,  0.624911950000000,  0.537421810000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 22    coordinates: [  0.126119930000000,  0.375088050000000,  0.462578190000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 23    coordinates: [  0.873880070000000,  0.624911950000000,  0.462578190000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 24    coordinates: [  0.873880070000000,  0.375088050000000,  0.537421810000000 ]    mass: 78.960000    reduced_to: 24  - symbol: Se # 25    coordinates: [  0.123637510000000,  0.125338540000000,  0.537982050000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 26    coordinates: [  0.623637510000000,  0.374661460000000,  0.462017950000000 ]    mass: 78.960000    reduced_to: 26  - symbol: Se # 27    coordinates: [  0.876362490000000,  0.125338540000000,  0.462017950000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 28    coordinates: [  0.376362490000000,  0.374661460000000,  0.537982050000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 29    coordinates: [  0.626362490000000,  0.624661460000000,  0.712017950000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 30    coordinates: [  0.126362490000000,  0.375338540000000,  0.787982050000000 ]    mass: 78.960000    reduced_to: 30  - symbol: Se # 31    coordinates: [  0.873637510000000,  0.624661460000000,  0.787982050000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 32    coordinates: [  0.373637510000000,  0.375338540000000,  0.712017950000000 ]    mass: 78.960000    reduced_to: 32  - symbol: Se # 33    coordinates: [  0.607649270000000,  0.537537840000000,  0.373783760000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 34    coordinates: [  0.607649270000000,  0.962462160000000,  0.126216240000000 ]    mass: 78.960000    reduced_to: 2  - symbol: Se # 35    coordinates: [  0.892350730000000,  0.537537840000000,  0.126216240000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 36    coordinates: [  0.892350730000000,  0.962462160000000,  0.373783760000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 37    coordinates: [  0.142350730000000,  0.212462160000000,  0.876216240000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 38    coordinates: [  0.142350730000000,  0.787537840000000,  0.123783760000000 ]    mass: 78.960000    reduced_to: 6  - symbol: Se # 39    coordinates: [  0.857649270000000,  0.212462160000000,  0.123783760000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 40    coordinates: [  0.857649270000000,  0.787537840000000,  0.876216240000000 ]    mass: 78.960000    reduced_to: 8  - symbol: Se # 41    coordinates: [  0.883437640000000,  0.966744080000000,  0.876148690000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 42    coordinates: [  0.883437640000000,  0.033255920000000,  0.123851310000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 43    coordinates: [  0.116562360000000,  0.966744080000000,  0.123851310000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 44    coordinates: [  0.116562360000000,  0.033255920000000,  0.876148690000000 ]    mass: 78.960000    reduced_to: 12  - symbol: Se # 45    coordinates: [  0.866562360000000,  0.783255920000000,  0.373851310000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 46    coordinates: [  0.866562360000000,  0.716744080000000,  0.126148690000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 47    coordinates: [  0.633437640000000,  0.783255920000000,  0.126148690000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 48    coordinates: [  0.633437640000000,  0.716744080000000,  0.373851310000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Se # 49    coordinates: [  0.623880070000000,  0.625088050000000,  0.212578190000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 50    coordinates: [  0.623880070000000,  0.874911950000000,  0.287421810000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 51    coordinates: [  0.876119930000000,  0.625088050000000,  0.287421810000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 52    coordinates: [  0.876119930000000,  0.874911950000000,  0.212578190000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Se # 53    coordinates: [  0.126119930000000,  0.124911950000000,  0.037421810000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 54    coordinates: [  0.126119930000000,  0.875088050000000,  0.962578190000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 55    coordinates: [  0.873880070000000,  0.124911950000000,  0.962578190000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 56    coordinates: [  0.873880070000000,  0.875088050000000,  0.037421810000000 ]    mass: 78.960000    reduced_to: 24  - symbol: Se # 57    coordinates: [  0.123637510000000,  0.625338540000000,  0.037982050000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 58    coordinates: [  0.623637510000000,  0.874661460000000,  0.962017950000000 ]    mass: 78.960000    reduced_to: 26  - symbol: Se # 59    coordinates: [  0.876362490000000,  0.625338540000000,  0.962017950000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 60    coordinates: [  0.376362490000000,  0.874661460000000,  0.037982050000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 61    coordinates: [  0.626362490000000,  0.124661460000000,  0.212017950000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 62    coordinates: [  0.126362490000000,  0.875338540000000,  0.287982050000000 ]    mass: 78.960000    reduced_to: 30  - symbol: Se # 63    coordinates: [  0.873637510000000,  0.124661460000000,  0.287982050000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 64    coordinates: [  0.373637510000000,  0.875338540000000,  0.212017950000000 ]    mass: 78.960000    reduced_to: 32  - symbol: Se # 65    coordinates: [  0.107649270000000,  0.037537840000000,  0.373783760000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 66    coordinates: [  0.107649270000000,  0.462462160000000,  0.126216240000000 ]    mass: 78.960000    reduced_to: 2  - symbol: Se # 67    coordinates: [  0.392350730000000,  0.037537840000000,  0.126216240000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 68    coordinates: [  0.392350730000000,  0.462462160000000,  0.373783760000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 69    coordinates: [  0.642350730000000,  0.712462160000000,  0.876216240000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 70    coordinates: [  0.642350730000000,  0.287537840000000,  0.123783760000000 ]    mass: 78.960000    reduced_to: 6  - symbol: Se # 71    coordinates: [  0.357649270000000,  0.712462160000000,  0.123783760000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 72    coordinates: [  0.357649270000000,  0.287537840000000,  0.876216240000000 ]    mass: 78.960000    reduced_to: 8  - symbol: Se # 73    coordinates: [  0.383437640000000,  0.466744080000000,  0.876148690000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 74    coordinates: [  0.383437640000000,  0.533255920000000,  0.123851310000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 75    coordinates: [  0.616562360000000,  0.466744080000000,  0.123851310000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 76    coordinates: [  0.616562360000000,  0.533255920000000,  0.876148690000000 ]    mass: 78.960000    reduced_to: 12  - symbol: Se # 77    coordinates: [  0.366562360000000,  0.283255920000000,  0.373851310000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 78    coordinates: [  0.366562360000000,  0.216744080000000,  0.126148690000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 79    coordinates: [  0.133437640000000,  0.283255920000000,  0.126148690000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 80    coordinates: [  0.133437640000000,  0.216744080000000,  0.373851310000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Se # 81    coordinates: [  0.123880070000000,  0.125088050000000,  0.212578190000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 82    coordinates: [  0.123880070000000,  0.374911950000000,  0.287421810000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 83    coordinates: [  0.376119930000000,  0.125088050000000,  0.287421810000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 84    coordinates: [  0.376119930000000,  0.374911950000000,  0.212578190000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Se # 85    coordinates: [  0.626119930000000,  0.624911950000000,  0.037421810000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 86    coordinates: [  0.626119930000000,  0.375088050000000,  0.962578190000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 87    coordinates: [  0.373880070000000,  0.624911950000000,  0.962578190000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 88    coordinates: [  0.373880070000000,  0.375088050000000,  0.037421810000000 ]    mass: 78.960000    reduced_to: 24  - symbol: Se # 89    coordinates: [  0.623637510000000,  0.125338540000000,  0.037982050000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 90    coordinates: [  0.123637510000000,  0.374661460000000,  0.962017950000000 ]    mass: 78.960000    reduced_to: 26  - symbol: Se # 91    coordinates: [  0.376362490000000,  0.125338540000000,  0.962017950000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 92    coordinates: [  0.876362490000000,  0.374661460000000,  0.037982050000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 93    coordinates: [  0.126362490000000,  0.624661460000000,  0.212017950000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 94    coordinates: [  0.626362490000000,  0.375338540000000,  0.287982050000000 ]    mass: 78.960000    reduced_to: 30  - symbol: Se # 95    coordinates: [  0.373637510000000,  0.624661460000000,  0.287982050000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 96    coordinates: [  0.873637510000000,  0.375338540000000,  0.212017950000000 ]    mass: 78.960000    reduced_to: 32  - symbol: Se # 97    coordinates: [  0.107649270000000,  0.537537840000000,  0.873783760000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 98    coordinates: [  0.107649270000000,  0.962462160000000,  0.626216240000000 ]    mass: 78.960000    reduced_to: 2  - symbol: Se # 99    coordinates: [  0.392350730000000,  0.537537840000000,  0.626216240000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 100    coordinates: [  0.392350730000000,  0.962462160000000,  0.873783760000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 101    coordinates: [  0.642350730000000,  0.212462160000000,  0.376216240000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 102    coordinates: [  0.642350730000000,  0.787537840000000,  0.623783760000000 ]    mass: 78.960000    reduced_to: 6  - symbol: Se # 103    coordinates: [  0.357649270000000,  0.212462160000000,  0.623783760000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 104    coordinates: [  0.357649270000000,  0.787537840000000,  0.376216240000000 ]    mass: 78.960000    reduced_to: 8  - symbol: Se # 105    coordinates: [  0.383437640000000,  0.966744080000000,  0.376148690000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 106    coordinates: [  0.383437640000000,  0.033255920000000,  0.623851310000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 107    coordinates: [  0.616562360000000,  0.966744080000000,  0.623851310000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 108    coordinates: [  0.616562360000000,  0.033255920000000,  0.376148690000000 ]    mass: 78.960000    reduced_to: 12  - symbol: Se # 109    coordinates: [  0.366562360000000,  0.783255920000000,  0.873851310000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 110    coordinates: [  0.366562360000000,  0.716744080000000,  0.626148690000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 111    coordinates: [  0.133437640000000,  0.783255920000000,  0.626148690000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 112    coordinates: [  0.133437640000000,  0.716744080000000,  0.873851310000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Se # 113    coordinates: [  0.123880070000000,  0.625088050000000,  0.712578190000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 114    coordinates: [  0.123880070000000,  0.874911950000000,  0.787421810000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 115    coordinates: [  0.376119930000000,  0.625088050000000,  0.787421810000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 116    coordinates: [  0.376119930000000,  0.874911950000000,  0.712578190000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Se # 117    coordinates: [  0.626119930000000,  0.124911950000000,  0.537421810000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 118    coordinates: [  0.626119930000000,  0.875088050000000,  0.462578190000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 119    coordinates: [  0.373880070000000,  0.124911950000000,  0.462578190000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 120    coordinates: [  0.373880070000000,  0.875088050000000,  0.537421810000000 ]    mass: 78.960000    reduced_to: 24  - symbol: Se # 121    coordinates: [  0.623637510000000,  0.625338540000000,  0.537982050000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 122    coordinates: [  0.123637510000000,  0.874661460000000,  0.462017950000000 ]    mass: 78.960000    reduced_to: 26  - symbol: Se # 123    coordinates: [  0.376362490000000,  0.625338540000000,  0.462017950000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 124    coordinates: [  0.876362490000000,  0.874661460000000,  0.537982050000000 ]    mass: 78.960000    reduced_to: 28  - 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symbol: Ba # 197    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 197  - symbol: Ba # 198    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 198  - symbol: Ba # 199    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 199  - symbol: Ba # 200    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 200  - symbol: Ba # 201    coordinates: [  0.250000000000000,  0.750000000000000,  0.997898410000000 ]    mass: 137.327000    reduced_to: 193  - symbol: Ba # 202    coordinates: [  0.750000000000000,  0.750000000000000,  0.002101590000000 ]    mass: 137.327000    reduced_to: 194  - symbol: Ba # 203    coordinates: [  0.500000000000000,  0.000000000000000,  0.252101590000000 ]    mass: 137.327000    reduced_to: 195  - symbol: Ba # 204    coordinates: [  0.000000000000000,  0.000000000000000,  0.247898410000000 ]    mass: 137.327000    reduced_to: 196  - symbol: Ba # 205    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 197  - symbol: Ba # 206    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 198  - symbol: Ba # 207    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 199  - symbol: Ba # 208    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 200  - symbol: Ba # 209    coordinates: [  0.750000000000000,  0.250000000000000,  0.997898410000000 ]    mass: 137.327000    reduced_to: 193  - symbol: Ba # 210    coordinates: [  0.250000000000000,  0.250000000000000,  0.002101590000000 ]    mass: 137.327000    reduced_to: 194  - symbol: Ba # 211    coordinates: [  0.000000000000000,  0.500000000000000,  0.252101590000000 ]    mass: 137.327000    reduced_to: 195  - symbol: Ba # 212    coordinates: [  0.500000000000000,  0.500000000000000,  0.247898410000000 ]    mass: 137.327000    reduced_to: 196  - symbol: Ba # 213    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 197  - symbol: Ba # 214    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 198  - symbol: Ba # 215    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 199  - symbol: Ba # 216    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 200  - symbol: Ba # 217    coordinates: [  0.750000000000000,  0.750000000000000,  0.497898410000000 ]    mass: 137.327000    reduced_to: 193  - symbol: Ba # 218    coordinates: [  0.250000000000000,  0.750000000000000,  0.502101590000000 ]    mass: 137.327000    reduced_to: 194  - symbol: Ba # 219    coordinates: [  0.000000000000000,  0.000000000000000,  0.752101590000000 ]    mass: 137.327000    reduced_to: 195  - symbol: Ba # 220    coordinates: [  0.500000000000000,  0.000000000000000,  0.747898410000000 ]    mass: 137.327000    reduced_to: 196  - 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