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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_18385_bgbmin.cif
# energy = 0.822278
#FD = 24.57 T-atoms/1000 Angstroms^3

_cell_length_a           6.8613
_cell_length_b           17.0348
_cell_length_c           6.7837
_cell_angle_alpha        90.0000
_cell_angle_beta         124.7826
_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 0.25113 0.16344 0.09392
O O_11_1 0.00000 0.12605 1.00000
O O_11_2 0.25000 0.25000 1.00000
O O_12_1 0.32235 0.09556 0.00000
O O_12_2 0.50000 0.13344 0.30183
Si Si2 0.27967 0.09246 0.72159
O O_22_1 0.00000 0.12130 0.50000
O O_22_2 0.27937 0.00000 0.66643

_iza_sc_Energy_eV_TO2 = 0.822278

_iza_sc_FrameworkDensity = 24.569213

_iza_sc_avgTD10 = 932.000

loop_
_iza_sc_CoordinationSequence
1 4 11 21 39 60 89 118 153 195 240 293 341 403 474 539 
1 4 10 23 41 60 87 121 154 192 240 292 348 407 465 536

loop_
_iza_sc_VertexSymbols
4.5_{2}.5.8_{3}.5.8_{3}
4.4.6_{2}.8_{2}.6_{2}.8_{2}

#MMJT_TO_anneal_parms 20 6.861334312 17.034808689 6.783736247 2.177866462 0.251125931 0.163435385 0.093917130 0.279673695 0.092457600 0.721585836 0.126046260 0.322349731 0.095564681 0.000002119 0.499998275 0.133444696 0.301826558 0.121300441 0.279374842 0.666430424 0.822277577
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 3 0
# 0 15 0
# 0 2 1
# 0 7 1
# 1 4 1
# 1 18 1

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12_2_18385 Dupes Run TOTOPOL

CIF file