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CIF file

# This CIF file was created by TO_anneal version 1.007

data_50_1_1_bgbmin.cif
# energy = 1.272826
#FD = 29.57 T-atoms/1000 Angstroms^3

_cell_length_a           7.6954
_cell_length_b           7.3264
_cell_length_c           4.7991
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P b a n:1'
_symmetry_Int_Tables_number 50

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.08554 0.20561 0.22731
O O_11_1 0.50000 0.50000 0.24488
O O_11_2 0.50000 0.17736 0.00000
O O_11_3 0.50000 0.18187 0.50000
O O_11_4 0.25000 0.25000 0.00000

_iza_sc_Energy_eV_TO2 = 1.272826

_iza_sc_FrameworkDensity = 29.566893

_iza_sc_avgTD10 = 1201.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 40 69 110 151 198 261 336 403 478 573 676 770

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.10_{2}

#MMJT_TO_anneal_parms 9 7.695437121 7.326364464 4.799129617 0.085537749 0.205613877 0.227309168 0.244875231 0.177362387 0.181869443 1.272826384
# Graph Descriptor
# 50
# 1
# 0 
# 4
# 0 1 0
# 0 5 0
# 0 6 0
# 0 13 0

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50_1_1 Dupes Run TOTOPOL

CIF file