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CIF file

# This CIF file was created by TO_anneal version 1.009

data_160-2_2_476_bgbmin.cif
# energy = 0.694132
#FD = 21.10 T-atoms/1000 Angstroms^3

_cell_length_a           12.1712
_cell_length_b           12.1712
_cell_length_c           12.1712
_cell_angle_alpha        118.5027
_cell_angle_beta         118.5027
_cell_angle_gamma        118.5027
_symmetry_space_group_name_H-M  'R 3 m'
_symmetry_Int_Tables_number 160
_space_group.IT_coordinate_system_code 'r'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.87886 0.56800 0.03118
O O_11_1 0.60580 0.00471 0.00471
O O_12_1 0.94721 0.55501 0.16632
O O_12_2 0.77734 0.54310 0.34565
O O_12_3 0.88473 0.27607 0.11182
Si Si2 0.99959 0.45682 0.15689
O O_22_1 0.99991 0.99991 0.37915

_iza_sc_Energy_eV_TO2 = 0.694132

_iza_sc_FrameworkDensity = 21.099392

_iza_sc_avgTD10 = 894.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 37 59 85 114 147 184 230 280 331 386 445 515 
1 4 11 22 37 59 85 114 147 184 230 280 331 386 445 515

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{2}.6.6_{3}
4.6_{2}.6.6_{2}.6.6_{3}

#MMJT_TO_anneal_parms 21 12.171156368 2.068262823 0.878855214 0.567997726 0.031178673 0.999592197 0.456821251 0.156885555 0.605801686 0.004706846 0.947210880 0.555005438 0.166322394 0.777340887 0.543095727 0.345654470 0.884729365 0.276068759 0.111822359 0.999912236 0.379152854 0.694131586
# Graph Descriptor
# 160-2
# 2
# 0 0 
# 5
# 0 41 0
# 0 0 1
# 0 16 1
# 0 17 1
# 1 41 1

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160-2_2_476 Dupes Run TOTOPOL

CIF file