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CIF file

# This CIF file was created by TO_anneal version 1.009

data_5_2_28341_bgbmin.cif
# energy = 0.000873
#FD = 27.06 T-atoms/1000 Angstroms^3

_cell_length_a           8.5264
_cell_length_b           4.9165
_cell_length_c           10.0368
_cell_angle_alpha        90.0000
_cell_angle_beta         148.2025
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2'
_symmetry_Int_Tables_number 5

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.39845 0.00000 0.66681
O O_11_1 0.23342 0.19405 0.44008
O O_12_1 0.34032 0.11430 0.77394
O O_12_2 0.25313 0.49538 0.89334
Si Si2 0.50000 0.30463 1.00000

_iza_sc_Energy_eV_TO2 = 0.000873

_iza_sc_FrameworkDensity = 27.063581

_iza_sc_avgTD10 = 1231.000

loop_
_iza_sc_CoordinationSequence
1 4 12 30 52 80 116 156 204 258 318 384 458 536 622 714 
1 4 12 30 52 80 116 156 204 258 318 384 458 536 622 714

loop_
_iza_sc_VertexSymbols
6.6.6_{2}.6_{2}.8_{7}.8_{7}
6.6.6_{2}.6_{2}.8_{7}.8_{7}

#MMJT_TO_anneal_parms 16 8.526415535 4.916545033 10.036810258 2.586621394 0.398445587 0.666805075 0.304633230 0.233420349 0.194047188 0.440084399 0.340315171 0.114301068 0.773940129 0.253128888 0.495375859 0.893339614 0.000873024
# Graph Descriptor
# 5
# 2
# 0 6 
# 3
# 0 22 0
# 0 0 1
# 0 6 1

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5_2_28341 Dupes Run TOTOPOL

CIF file