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CIF file

# This CIF file was created by TO_anneal version 1.009

data_21_2_113343_bgbmin.cif
# energy = 0.258788
#FD = 22.62 T-atoms/1000 Angstroms^3

_cell_length_a           11.0610
_cell_length_b           7.7520
_cell_length_c           8.2486
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2 2 2'
_symmetry_Int_Tables_number 21

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.11938 0.19784 0.06622
O O_11_1 0.25000 0.25000 0.00000
O O_11_2 0.00000 0.30253 1.00000
O O_11_3 0.11321 0.00000 1.00000
O O_12_1 0.13002 0.24116 0.25903
Si Si2 0.12354 0.29775 0.44943
O O_22_1 0.25000 0.25000 0.54002
O O_22_2 0.00000 0.19748 0.50000
O O_22_3 0.11271 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.258788

_iza_sc_FrameworkDensity = 22.622052

_iza_sc_avgTD10 = 1039.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 44 68 98 132 172 218 268 324 386 452 524 602 
1 4 10 24 44 68 98 132 172 218 268 324 386 452 524 602

loop_
_iza_sc_VertexSymbols
4.4.8_{5}.8_{7}.8_{8}.8_{8}
4.4.8_{5}.8_{7}.8_{8}.8_{8}

#MMJT_TO_anneal_parms 18 11.060987369 7.752014638 8.248585942 0.119379920 0.197836889 0.066221924 0.123544911 0.297753112 0.449425179 0.000000397 0.302533896 0.113214373 0.130024086 0.241155355 0.259028583 0.540015414 0.197477702 0.112706426 0.258787853
# Graph Descriptor
# 21
# 2
# 0 0 
# 7
# 0 9 0
# 0 12 0
# 0 21 0
# 0 0 1
# 1 9 1
# 1 13 1
# 1 25 1

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21_2_113343 Dupes Run TOTOPOL

CIF file