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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_38021_bgbmin.cif
# energy = 0.021872
#FD = 15.67 T-atoms/1000 Angstroms^3

_cell_length_a           26.4222
_cell_length_b           9.1415
_cell_length_c           5.2833
_cell_angle_alpha        90.0000
_cell_angle_beta         36.8887
_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 0.22085 0.16165 0.36659
O O_11_1 0.25000 0.25000 1.00000
O O_11_2 0.25000 0.25000 0.50000
O O_11_3 0.26342 0.00000 0.19631
O O_12_1 0.11888 0.14347 0.77447
Si Si2 0.05861 0.00000 0.01555
O O_22_1 0.00000 0.00000 1.00000
O O_22_2 0.00000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.021872

_iza_sc_FrameworkDensity = 15.665736

_iza_sc_avgTD10 = 869.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 58 82 108 144 186 222 268 330 386 430 500 
1 4 10 20 34 58 82 108 144 186 222 268 330 386 430 500

loop_
_iza_sc_VertexSymbols
3.6_{2}.6.6.6.6
3.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 14 26.422223418 9.141530472 5.283253098 0.643828497 0.220851954 0.161654991 0.366592324 0.058613729 0.015545853 0.263422835 0.196306229 0.118880171 0.143473357 0.774468535 0.021871673
# Graph Descriptor
# 12
# 2
# 0 16 
# 6
# 0 15 0
# 0 16 0
# 0 18 0
# 0 1 1
# 1 3 1
# 1 4 1

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12_2_38021 Dupes Run TOTOPOL

CIF file