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CIF file

# This CIF file was created by TO_anneal version 1.009

data_48_2_148931_bgbmin.cif
# energy = 0.648542
#FD = 31.26 T-atoms/1000 Angstroms^3

_cell_length_a           11.0548
_cell_length_b           4.1646
_cell_length_c           11.1178
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P n n n:1'
_symmetry_Int_Tables_number 48

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.10666 0.30039 0.12390
O O_11_1 0.00000 0.00000 0.12404
O O_11_2 0.10829 0.50000 1.00000
O O_12_1 0.10878 0.50000 0.25018
O O_12_2 0.24996 0.24910 0.37883
Si Si2 0.10675 0.29999 0.37628
O O_22_1 0.00000 0.00000 0.37601
O O_22_2 0.10828 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.648542

_iza_sc_FrameworkDensity = 31.259244

_iza_sc_avgTD10 = 1426.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 52 91 135 183 239 307 380 459 551 647 749 865 
1 4 10 24 52 91 135 183 239 307 380 459 551 647 749 865

loop_
_iza_sc_VertexSymbols
4.8.4.8_{2}.8.8_{2}
4.8.4.8_{2}.8.8_{2}

#MMJT_TO_anneal_parms 19 11.054845379 4.164584857 11.117755693 0.106656568 0.300386212 0.123897447 0.106751599 0.299990859 0.376281102 0.124042515 0.108290895 0.108780632 0.499998317 0.250180552 0.249958959 0.249103601 0.378832845 0.376013007 0.108280383 0.648542058
# Graph Descriptor
# 48
# 2
# 0 0 
# 6
# 0 3 0
# 0 15 0
# 0 0 1
# 0 18 1
# 1 3 1
# 1 16 1

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48_2_148931 Dupes Run TOTOPOL

CIF file