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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_20022_bgbmin.cif
# energy = 0.071626
#FD = 24.88 T-atoms/1000 Angstroms^3

_cell_length_a           11.5521
_cell_length_b           5.2679
_cell_length_c           8.1424
_cell_angle_alpha        90.0000
_cell_angle_beta         161.0649
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/m'
_symmetry_Int_Tables_number 11

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.22635 0.25000 0.35257
O O_11_1 1.00000 0.00000 1.00000
O O_12_1 0.30415 0.25000 0.65467
O O_12_2 0.61101 0.25000 0.77522
Si Si2 0.00000 0.25000 0.38682
O O_22_1 1.00000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.071626

_iza_sc_FrameworkDensity = 24.876976

_iza_sc_avgTD10 = 981.000

loop_
_iza_sc_CoordinationSequence
1 4 12 24 42 64 92 124 162 204 252 304 362 424 492 564 
1 4 12 24 42 64 92 124 162 204 252 304 362 424 492 564

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

#MMJT_TO_anneal_parms 12 11.552079425 5.267937041 8.142393484 2.811113622 0.226352232 0.352567973 0.000000089 0.386824669 0.304145449 0.654674030 0.611014621 0.775219666 0.071626465
# Graph Descriptor
# 11
# 2
# 10 10 
# 4
# 0 9 0
# 0 0 1
# 0 4 1
# 1 10 1

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11_2_20022 Dupes Run TOTOPOL

CIF file