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CIF file

# This CIF file was created by TO_anneal version 1.006

data_12_2_29193_bgbmin.cif
# energy = 0.023740
#FD = 18.30 T-atoms/1000 Angstroms^3

_cell_length_a           12.5092
_cell_length_b           12.1327
_cell_length_c           7.3082
_cell_angle_alpha        90.0000
_cell_angle_beta         36.2402
_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 0.14346 0.13292 0.44635
O O_11_1 0.00000 0.18489 0.50000
O O_11_2 0.13644 0.00000 0.44482
O O_12_1 0.34644 0.17393 0.11629
O O_12_2 0.09399 0.17088 0.71993
Si Si2 0.50000 0.25000 1.00000

_iza_sc_Energy_eV_TO2 = 0.023740

_iza_sc_FrameworkDensity = 18.300874

_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 12.509214645 12.132677985 7.308173356 0.632511198 0.143459203 0.132923007 0.446347826 0.249999919 0.184888082 0.136443236 0.444820486 0.346437411 0.173925957 0.116292759 0.093989079 0.170883818 0.719929181 0.023739969
# Graph Descriptor
# 12
# 2
# 0 6 
# 4
# 0 4 0
# 0 18 0
# 0 2 1
# 0 17 1

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12_2_29193 Dupes Run TOTOPOL

CIF file