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CIF file

# This CIF file was created by TO_anneal version 1.009

data_15_2_141225_bgbmin.cif
# energy = 0.716214
#FD = 31.47 T-atoms/1000 Angstroms^3

_cell_length_a           4.1112
_cell_length_b           11.0265
_cell_length_c           11.9707
_cell_angle_alpha        90.0000
_cell_angle_beta         110.4550
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/c'
_symmetry_Int_Tables_number 15

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.31955 0.36585 0.37473
O O_11_1 0.00000 0.36306 0.25000
O O_12_1 0.36573 0.26305 0.12409
O O_12_2 0.15596 0.01136 0.12930
O O_12_3 0.24217 0.36292 0.49987
Si Si2 0.07202 0.15226 0.12590
O O_22_1 0.00000 0.14540 0.25000

_iza_sc_Energy_eV_TO2 = 0.716214

_iza_sc_FrameworkDensity = 31.468319

_iza_sc_avgTD10 = 1426.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 52 91 135 183 239 307 380 459 551 647 749 865 
1 4 10 24 52 91 135 183 239 307 380 459 551 647 749 865

loop_
_iza_sc_VertexSymbols
4.8.4.8_{2}.8.8_{2}
4.8.4.8_{2}.8.8_{2}

#MMJT_TO_anneal_parms 21 4.111249171 11.026472154 11.970740648 1.927803244 0.319546235 0.365846165 0.374729165 0.072020560 0.152258411 0.125899663 0.363056550 0.365727850 0.263046068 0.124085977 0.155963218 0.011357847 0.129302137 0.242170512 0.362917812 0.499872324 0.145397122 0.716213635
# Graph Descriptor
# 15
# 2
# 0 0 
# 5
# 0 5 0
# 0 6 1
# 0 7 1
# 0 23 1
# 1 5 1

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15_2_141225 Dupes Run TOTOPOL

CIF file