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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_29187_bgbmin.cif
# energy = 0.174919
#FD = 20.39 T-atoms/1000 Angstroms^3

_cell_length_a           8.3851
_cell_length_b           11.3731
_cell_length_c           6.9386
_cell_angle_alpha        90.0000
_cell_angle_beta         117.2015
_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 0.10997 0.12339 0.76100
O O_11_1 0.00000 0.12482 0.50000
O O_11_2 0.05654 0.00000 0.84555
O O_12_1 0.32401 0.11303 0.83216
O O_12_2 0.43261 0.24998 0.15362
Si Si2 0.50000 0.18252 1.00000

_iza_sc_Energy_eV_TO2 = 0.174919

_iza_sc_FrameworkDensity = 20.390260

_iza_sc_avgTD10 = 791.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 52 74 100 130 164 202 244 290 340 394 452 
1 4 10 20 34 52 74 100 130 164 202 244 290 340 394 452

loop_
_iza_sc_VertexSymbols
4.4.6.6.6.6
4.4.6.6.6.6

#MMJT_TO_anneal_parms 17 8.385079732 11.373069766 6.938639191 2.045552041 0.109968222 0.123388560 0.761001523 0.182517085 0.124821715 0.056543768 0.845547534 0.324007138 0.113029188 0.832155093 0.432607489 0.249979953 0.153616540 0.174919343
# Graph Descriptor
# 12
# 2
# 0 6 
# 4
# 0 4 0
# 0 18 0
# 0 0 1
# 0 17 1

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12_2_29187 Dupes Run TOTOPOL

CIF file