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CIF file

# This CIF file was created by TO_anneal version 1.009

data_43_2_3136_bgbmin.cif
# energy = 0.157386
#FD = 25.65 T-atoms/1000 Angstroms^3

_cell_length_a           13.5174
_cell_length_b           19.5149
_cell_length_c           4.7291
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'F d d 2'
_symmetry_Int_Tables_number 43

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.14469 0.04702 0.00000
O O_12_1 0.05340 0.08284 0.18268
O O_12_2 0.24156 0.06830 0.15760
O O_12_3 0.16716 0.07534 0.67642
O O_12_4 0.10806 0.21399 0.28590
Si Si2 0.01632 0.16219 0.22262

_iza_sc_Energy_eV_TO2 = 0.157386

_iza_sc_FrameworkDensity = 25.651590

_iza_sc_avgTD10 = 928.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 38 59 86 118 152 195 244 292 348 412 476 547 
1 4 10 21 38 59 86 118 152 195 244 292 348 412 476 547

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8
4.6.4.6.6.8

#MMJT_TO_anneal_parms 20 13.517426188 19.514852531 4.729077195 0.144693949 0.047015926 0.016316609 0.162191453 0.222617305 0.053400792 0.082843851 0.182682059 0.241555810 0.068300695 0.157595957 0.167155394 0.075342323 0.676424175 0.108064138 0.213992567 0.285904493 0.157386239
# Graph Descriptor
# 43
# 2
# 0 0 
# 4
# 0 0 1
# 0 13 1
# 0 14 1
# 0 20 1

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43_2_3136 Dupes Run TOTOPOL

CIF file