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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_23057_bgbmin.cif
# energy = 0.375581
#FD = 23.73 T-atoms/1000 Angstroms^3

_cell_length_a           13.7863
_cell_length_b           8.2664
_cell_length_c           11.0594
_cell_angle_alpha        90.0000
_cell_angle_beta         147.6595
_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 0.00001 0.16991 0.13194
O O_11_1 0.00000 0.25000 1.00000
O O_11_2 0.09839 0.00000 0.23552
O O_12_1 0.00000 0.25000 0.73539
O O_12_2 0.21979 0.16735 0.09945
Si Si2 0.12363 0.19100 0.75063
O O_22_1 0.00000 0.19447 0.50000
O O_22_2 0.19806 0.00000 0.84629

_iza_sc_Energy_eV_TO2 = 0.375581

_iza_sc_FrameworkDensity = 23.730776

_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 13.786334651 8.266383611 11.059384473 2.577144775 0.000008241 0.169911197 0.131935178 0.123632777 0.190998870 0.750631605 0.249998757 0.098394934 0.235515456 0.000001101 0.249999243 0.735393778 0.219786919 0.167350224 0.099451001 0.194470391 0.198056242 0.846294811 0.375581193
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 3 0
# 0 18 0
# 0 4 1
# 0 26 1
# 1 4 1
# 1 18 1

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12_2_23057 Dupes Run TOTOPOL

CIF file