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CIF file

# This CIF file was created by TO_anneal version 1.009

data_56_2_31033_bgbmin.cif
# energy = 0.035122
#FD = 19.54 T-atoms/1000 Angstroms^3

_cell_length_a           9.1484
_cell_length_b           8.4856
_cell_length_c           10.5477
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P c c n'
_symmetry_Int_Tables_number 56

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.08235 0.30855 0.12012
O O_11_1 0.25000 0.25000 0.12058
O O_12_1 0.07997 0.49799 0.12075
O O_12_2 0.00050 0.24284 0.24450
O O_12_3 0.00084 0.25805 0.49444
Si Si2 0.08267 0.68738 0.12847
O O_22_1 0.25000 0.75000 0.13122

_iza_sc_Energy_eV_TO2 = 0.035122

_iza_sc_FrameworkDensity = 19.540231

_iza_sc_avgTD10 = 969.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 63 91 123 160 202 249 301 358 420 487 559 
1 4 11 24 41 63 91 123 160 202 249 301 358 420 487 559

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 20 9.148442923 8.485627888 10.547732745 0.082349348 0.308547215 0.120123369 0.082672129 0.687381499 0.128466264 0.120579930 0.079971304 0.497992409 0.120753084 0.000495536 0.242842415 0.244503054 0.000843306 0.258047047 0.494439807 0.131217686 0.035121548
# Graph Descriptor
# 56
# 2
# 0 0 
# 5
# 0 3 0
# 0 0 1
# 0 6 1
# 0 9 1
# 1 4 1

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56_2_31033 Dupes Run TOTOPOL

CIF file