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CIF file

# This CIF file was created by TO_anneal version 1.007

data_50_1_11_bgbmin.cif
# energy = 1.133288
#FD = 23.39 T-atoms/1000 Angstroms^3

_cell_length_a           8.8466
_cell_length_b           9.7976
_cell_length_c           3.9453
_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 0.12043 0.15000 0.17065
O O_11_1 0.50000 0.26094 0.00000
O O_11_2 0.50000 0.33758 0.50000
O O_11_3 0.35976 0.50000 0.00000
O O_11_4 0.25000 0.25000 0.00000

_iza_sc_Energy_eV_TO2 = 1.133288

_iza_sc_FrameworkDensity = 23.394318

_iza_sc_avgTD10 = 1199.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 45 71 108 153 203 258 321 388 468 552 637 736

loop_
_iza_sc_VertexSymbols
4.6.6.6_{2}.6_{3}.8

#MMJT_TO_anneal_parms 9 8.846591161 9.797647127 3.945316447 0.120428413 0.149995927 0.170648353 0.260935000 0.337583082 0.359764869 1.133288285
# Graph Descriptor
# 50
# 1
# 0 
# 4
# 0 5 0
# 0 6 0
# 0 9 0
# 0 13 0

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50_1_11 Dupes Run TOTOPOL

CIF file