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CIF file

# This CIF file was created by TO_anneal version 1.009

data_5_2_22589_bgbmin.cif
# energy = 0.948644
#FD = 33.09 T-atoms/1000 Angstroms^3

_cell_length_a           12.5517
_cell_length_b           5.8054
_cell_length_c           9.9562
_cell_angle_alpha        90.0000
_cell_angle_beta         160.5347
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2'
_symmetry_Int_Tables_number 5

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.21492 0.00000 0.35263
O O_11_1 0.50000 0.32617 1.00000
O O_12_1 0.38428 0.24479 0.48491
O O_12_2 0.03152 0.06500 0.82209
O O_12_3 0.49992 0.00004 0.79285
Si Si2 0.10736 0.00002 0.75719
O O_22_1 0.00000 0.15451 0.50000

_iza_sc_Energy_eV_TO2 = 0.948644

_iza_sc_FrameworkDensity = 33.090946

_iza_sc_avgTD10 = 1125.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 48 74 104 144 186 234 292 350 416 492 566 650 
1 4 12 26 48 74 104 144 186 234 292 350 416 492 566 650

loop_
_iza_sc_VertexSymbols
6.6.6_{2}.6_{2}.6_{3}.6_{3}
6.6.6_{2}.6_{2}.6_{3}.6_{3}

#MMJT_TO_anneal_parms 20 12.551742137 5.805384378 9.956206314 2.801858968 0.214916559 0.352627717 0.107357725 0.000015832 0.757188268 0.326170681 0.384284298 0.244788193 0.484906048 0.031515948 0.064999566 0.822094111 0.499921517 0.000036945 0.792854226 0.154511231 0.948644182
# Graph Descriptor
# 5
# 2
# 0 0 
# 5
# 0 15 0
# 0 3 1
# 0 16 1
# 0 20 1
# 1 16 1

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5_2_22589 Dupes Run TOTOPOL

CIF file