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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_18470_bgbmin.cif
# energy = 0.522880
#FD = 22.75 T-atoms/1000 Angstroms^3

_cell_length_a           11.4704
_cell_length_b           11.9741
_cell_length_c           11.9069
_cell_angle_alpha        90.0000
_cell_angle_beta         154.5352
_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 0.20826 0.19038 0.08680
O O_11_1 0.00000 0.24925 1.00000
O O_11_2 0.25000 0.25000 1.00000
O O_12_1 0.00202 0.10357 0.86172
O O_12_2 0.49983 0.13094 0.61313
Si Si2 0.21964 0.11921 0.42806
O O_22_1 0.25000 0.25000 0.50000
O O_22_2 0.23031 0.00000 0.51549

_iza_sc_Energy_eV_TO2 = 0.522880

_iza_sc_FrameworkDensity = 22.754742

_iza_sc_avgTD10 = 946.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 60 89 121 157 199 247 299 355 417 485 557 
1 4 10 21 37 60 89 121 157 199 247 299 355 417 485 557

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12_{48}
4.6.4.6.6.12_{48}

#MMJT_TO_anneal_parms 19 11.470421979 11.974120300 11.906938342 2.697147575 0.208264710 0.190383260 0.086798856 0.219639426 0.119212862 0.428055722 0.249249569 0.002016343 0.103569749 0.861718878 0.499834991 0.130938634 0.613131239 0.230309951 0.515492260 0.522880277
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 3 0
# 0 15 0
# 0 3 1
# 0 7 1
# 1 16 1
# 1 18 1

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12_2_18470 Dupes Run TOTOPOL

CIF file