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CIF file

# This CIF file was created by TO_anneal version 1.006

data_12_2_23314_bgbmin.cif
# energy = 0.041847
#FD = 17.58 T-atoms/1000 Angstroms^3

_cell_length_a           13.6805
_cell_length_b           9.8442
_cell_length_c           20.4437
_cell_angle_alpha        90.0000
_cell_angle_beta         160.7015
_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 0.31525 0.15603 0.20998
O O_11_1 0.00000 0.23033 1.00000
O O_11_2 0.26343 0.00000 0.19972
O O_12_1 0.50000 0.15870 0.25840
O O_12_2 0.49955 0.23290 0.61665
Si Si2 0.13711 0.14676 0.51371
O O_22_1 0.00000 0.16064 0.50000
O O_22_2 0.04331 0.00000 0.42449

_iza_sc_Energy_eV_TO2 = 0.041847

_iza_sc_FrameworkDensity = 17.584037

_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 13.680504349 9.844236472 20.443652204 2.804769605 0.315245281 0.156028513 0.209976227 0.137114380 0.146764440 0.513711225 0.230326260 0.263432714 0.199716062 0.499999639 0.158697776 0.258396706 0.499554182 0.232895674 0.616647343 0.160644478 0.043314980 0.424488011 0.041846625
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 3 0
# 0 18 0
# 0 7 1
# 0 21 1
# 1 4 1
# 1 18 1

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12_2_23314 Dupes Run TOTOPOL

CIF file