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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_11589_bgbmin.cif
# energy = 0.363050
#FD = 25.41 T-atoms/1000 Angstroms^3

_cell_length_a           5.3529
_cell_length_b           14.1767
_cell_length_c           8.5904
_cell_angle_alpha        90.0000
_cell_angle_beta         105.0237
_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 0.23607 0.10437 0.00000
O O_11_1 0.00000 0.17054 1.00000
O O_11_2 0.50000 0.15323 1.00000
O O_11_3 0.25322 0.00000 0.08197
O O_12_1 0.12217 0.09996 0.80363
Si Si2 0.00000 0.18763 0.32369
O O_22_1 0.00000 0.14654 0.50000
O O_22_2 0.28525 0.22573 0.30380

_iza_sc_Energy_eV_TO2 = 0.363050

_iza_sc_FrameworkDensity = 25.412451

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8
4.6.4.6.6.8

#MMJT_TO_anneal_parms 21 5.352878693 14.176734367 8.590415844 1.833009044 0.236074943 0.104371884 0.000000063 0.000004478 0.187625263 0.323692809 0.170540846 0.153227844 0.253220998 0.081968986 0.122166613 0.099957337 0.803634118 0.146535513 0.285251982 0.225728487 0.303803541 0.363050078
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 3 0
# 0 6 0
# 0 18 0
# 0 3 1
# 1 4 1
# 1 21 1

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12_2_11589 Dupes Run TOTOPOL

CIF file