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CIF file

# This CIF file was created by TO_anneal version 1.006

data_12_2_22645_bgbmin.cif
# energy = 0.267326
#FD = 23.03 T-atoms/1000 Angstroms^3

_cell_length_a           24.2134
_cell_length_b           10.4422
_cell_length_c           7.0396
_cell_angle_alpha        90.0000
_cell_angle_beta         157.0225
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.16593 0.14559 0.47608
O O_11_1 0.00000 0.19704 1.00000
O O_11_2 0.17934 0.00000 0.59464
O O_12_1 0.19177 0.13453 0.33001
O O_12_2 0.30476 0.23160 0.00004
Si Si2 0.15881 0.13571 0.99997
O O_22_1 0.00000 0.14066 0.50000
O O_22_2 0.19187 0.00000 0.99999

_iza_sc_Energy_eV_TO2 = 0.267326

_iza_sc_FrameworkDensity = 23.027441

_iza_sc_avgTD10 = 726.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 48 67 92 120 150 185 224 266 312 361 414 
1 4 9 18 32 48 67 92 120 150 185 224 266 312 361 414

loop_
_iza_sc_VertexSymbols
4.4.4.8_{2}.8.8
4.4.4.8_{2}.8.8

#MMJT_TO_anneal_parms 22 24.213364912 10.442226437 7.039619138 2.740558768 0.165925082 0.145594865 0.476082093 0.158813118 0.135711547 0.999967133 0.197035364 0.179340985 0.594644555 0.191770749 0.134529303 0.330011587 0.304758614 0.231600585 0.000040348 0.140661803 0.191871842 0.999987709 0.267325656
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 3 0
# 0 18 0
# 0 2 1
# 0 17 1
# 1 4 1
# 1 18 1

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12_2_22645 Dupes Run TOTOPOL

CIF file