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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_22994_bgbmin.cif
# energy = 0.354729
#FD = 25.89 T-atoms/1000 Angstroms^3

_cell_length_a           13.5648
_cell_length_b           7.6521
_cell_length_c           11.0529
_cell_angle_alpha        90.0000
_cell_angle_beta         147.4127
_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 0.12659 0.20752 0.24995
O O_11_1 0.00000 0.22526 1.00000
O O_11_2 0.20441 0.00000 0.33592
O O_12_1 0.00000 0.25000 0.23706
O O_12_2 0.21923 0.13172 0.59614
Si Si2 0.00000 0.16241 0.63131
O O_22_1 0.00000 0.24999 0.50000
O O_22_2 0.13348 0.00000 0.76949

_iza_sc_Energy_eV_TO2 = 0.354729

_iza_sc_FrameworkDensity = 25.894085

_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 13.564806095 7.652052624 11.052859570 2.572837352 0.126589403 0.207515010 0.249952098 0.000000944 0.162406629 0.631308391 0.225257992 0.204411339 0.335918212 0.000002226 0.249998928 0.237058998 0.219230918 0.131722096 0.596144016 0.249992861 0.133475162 0.769493304 0.354729018
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 3 0
# 0 18 0
# 0 4 1
# 0 21 1
# 1 4 1
# 1 18 1

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12_2_22994 Dupes Run TOTOPOL

CIF file