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CIF file

# This CIF file was created by TO_anneal version 1.009

data_152_2_77124_bgbmin.cif
# energy = 0.539918
#FD = 22.77 T-atoms/1000 Angstroms^3

_cell_length_a           6.7008
_cell_length_b           6.7008
_cell_length_c           13.5516
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 31 2 1'
_symmetry_Int_Tables_number 152

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.31035 0.07727 0.44568
O O_11_1 0.30015 0.30015 0.50000
O O_11_2 0.21714 0.00000 0.33333
O O_12_1 0.22982 0.11708 0.16704
O O_12_2 0.49915 0.00004 0.47490
Si Si2 0.31387 0.23408 0.88788
O O_22_1 0.21793 0.21793 1.00000
O O_22_2 0.30256 0.00000 0.83333

_iza_sc_Energy_eV_TO2 = 0.539918

_iza_sc_FrameworkDensity = 22.772449

_iza_sc_avgTD10 = 1065.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 41 64 95 137 177 227 288 352 427 510 594 677 
1 4 10 21 41 64 95 137 177 227 288 352 427 510 594 677

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.8.6_{2}.8
4.4.6_{2}.8.6_{2}.8

#MMJT_TO_anneal_parms 18 6.700788038 13.551554264 0.310349342 0.077268423 0.445676932 0.313866525 0.234079551 0.887878451 0.300154101 0.217143441 0.229818010 0.117075344 0.167039036 0.499145852 0.000041974 0.474898554 0.217927016 0.302559277 0.539918039
# Graph Descriptor
# 152
# 2
# 0 0 
# 6
# 0 12 0
# 0 14 0
# 0 8 1
# 0 19 1
# 1 13 1
# 1 15 1

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152_2_77124 Dupes Run TOTOPOL

CIF file