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CIF file

# This CIF file was created by TO_anneal version 1.009

data_20_2_18596_bgbmin.cif
# energy = 0.919267
#FD = 29.93 T-atoms/1000 Angstroms^3

_cell_length_a           11.1945
_cell_length_b           5.8595
_cell_length_c           8.1492
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2 2 21'
_symmetry_Int_Tables_number 20

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.11994 0.21402 0.14664
O O_11_1 0.00000 0.18189 0.25000
O O_11_2 0.12011 0.00000 0.00000
O O_12_1 0.24802 0.21734 0.23135
O O_12_2 0.38879 0.00000 0.34837
Si Si2 0.38132 0.13761 0.18362
O O_22_1 0.50000 0.27053 0.25000
O O_22_2 0.39060 0.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.919267

_iza_sc_FrameworkDensity = 29.932303

_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 19 11.194484903 5.859517488 8.149179454 0.119937510 0.214022627 0.146644641 0.381319956 0.137614709 0.183620819 0.181892276 0.120106391 0.248018741 0.217339732 0.231349805 0.388787960 0.000000223 0.348366009 0.270533292 0.390595582 0.919266606
# Graph Descriptor
# 20
# 2
# 0 0 
# 6
# 0 15 0
# 0 19 0
# 0 0 1
# 0 17 1
# 1 16 1
# 1 19 1

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20_2_18596 Dupes Run TOTOPOL

CIF file