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CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_246486_bgbmin.cif
# energy = 0.714450
#FD = 29.62 T-atoms/1000 Angstroms^3

_cell_length_a           8.1141
_cell_length_b           3.7834
_cell_length_c           11.9595
_cell_angle_alpha        90.0000
_cell_angle_beta         132.6287
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.05706 0.28275 0.12939
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.30288 0.50059 0.25083
O O_12_2 0.15415 1.00110 0.25315
O O_12_3 0.16409 0.50231 0.41624
Si Si2 0.30032 0.71510 0.37392
O O_22_1 0.50000 1.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.714450

_iza_sc_FrameworkDensity = 29.615950

_iza_sc_avgTD10 = 1380.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 47 82 129 177 229 297 379 452 534 640 749 853 
1 4 11 24 47 82 129 177 229 297 379 452 534 640 749 853

loop_
_iza_sc_VertexSymbols
4.6.6.6_{2}.6_{3}.10
4.6.6.6_{2}.6_{3}.10

#MMJT_TO_anneal_parms 19 8.114108498 3.783351314 11.959468441 2.314807479 0.057055790 0.282748525 0.129386789 0.300315261 0.715102789 0.373924689 0.302879293 0.500586825 0.250833904 0.154154217 1.001099017 0.253145420 0.164093601 0.502306783 0.416244355 0.714450226
# Graph Descriptor
# 13
# 2
# 0 0 
# 5
# 0 9 0
# 0 0 1
# 0 2 1
# 0 3 1
# 1 20 1

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13_2_246486 Dupes Run TOTOPOL

CIF file