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CIF file

# This CIF file was created by TO_anneal version 1.009

data_13_2_21733_bgbmin.cif
# energy = 0.026198
#FD = 24.05 T-atoms/1000 Angstroms^3

_cell_length_a           4.7319
_cell_length_b           9.4131
_cell_length_c           7.8325
_cell_angle_alpha        90.0000
_cell_angle_beta         107.5201
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18744 0.12533 0.12464
O O_11_1 0.00000 0.18851 0.25000
O O_11_2 0.50000 0.06235 0.25000
O O_11_3 0.00000 1.00000 0.50000
O O_12_1 0.25000 0.25000 0.00000
Si Si2 0.31257 0.62533 0.37536
O O_22_1 0.00000 0.56235 0.25000
O O_22_2 0.50000 0.68851 0.25000
O O_22_3 0.50000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.026198

_iza_sc_FrameworkDensity = 24.046355

_iza_sc_avgTD10 = 1199.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 50 77 112 152 200 252 312 377 450 527 612 702 
1 4 12 27 50 77 112 152 200 252 312 377 450 527 612 702

loop_
_iza_sc_VertexSymbols
6.6.6.6_{2}.6_{2}.6_{2}
6.6.6.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 17 4.731932624 9.413105730 7.832454976 1.876580472 0.187435969 0.125330363 0.124637477 0.312565330 0.625330244 0.375361134 0.188507995 0.062354921 0.250002680 0.250000194 0.000000210 0.562353002 0.688510929 0.026198291
# Graph Descriptor
# 13
# 2
# 0 0 
# 7
# 0 3 0
# 0 6 0
# 0 9 0
# 0 24 1
# 1 3 1
# 1 6 1
# 1 18 1

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13_2_21733 Dupes Run TOTOPOL

CIF file