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CIF file

# This CIF file was created by TO_anneal version 1.009

data_52_2_60279_bgbmin.cif
# energy = 0.863735
#FD = 25.46 T-atoms/1000 Angstroms^3

_cell_length_a           4.2280
_cell_length_b           15.3969
_cell_length_c           7.2415
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P n n a'
_symmetry_Int_Tables_number 52

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.09243 0.16443 0.13202
O O_11_1 0.00001 0.25000 0.25000
O O_11_2 0.45457 0.16953 0.07806
O O_12_1 0.00000 0.07377 0.24736
Si Si2 0.75000 0.00000 0.16067
O O_22_1 0.00000 0.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.863735

_iza_sc_FrameworkDensity = 25.455690

_iza_sc_avgTD10 = 756.333

loop_
_iza_sc_CoordinationSequence
1 4 10 19 33 51 72 96 126 160 196 235 281 331 382 436 
1 4 8 16 30 48 66 92 128 158 182 230 294 330 354 430

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.10_{2}
4.4.4.4.10_{2}.0

#MMJT_TO_anneal_parms 14 4.228006318 15.396893374 7.241485037 0.092434646 0.164430506 0.132021096 0.160671109 0.000013370 0.454568236 0.169532252 0.078059767 0.000001432 0.073767049 0.247364642 0.863734755
# Graph Descriptor
# 52
# 2
# 0 2 
# 4
# 0 5 0
# 0 14 0
# 0 2 1
# 1 10 1

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52_2_60279 Dupes Run TOTOPOL

CIF file