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CIF file

# This CIF file was created by TO_anneal version 1.007

data_142_1_26_bgbmin.cif
# energy = 0.889998
#FD = 21.54 T-atoms/1000 Angstroms^3

_cell_length_a           9.5667
_cell_length_b           9.5667
_cell_length_c           16.2308
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'I 41/a c d:1'
_symmetry_Int_Tables_number 142

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.15575 0.14355 0.03883
O O_11_1 0.25000 0.16616 0.12500
O O_11_2 0.24179 0.25821 0.00000
O O_11_3 0.19785 0.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.889998

_iza_sc_FrameworkDensity = 21.542123

_iza_sc_avgTD10 = 1088.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 43 68 102 139 183 230 283 343 410 479 555 638

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 10 9.566661044 16.230828868 0.155752726 0.143547782 0.038827132 0.166156089 0.258209016 0.197851603 0.000000024 0.000000006 0.889998416
# Graph Descriptor
# 142
# 1
# 0 
# 3
# 0 5 0
# 0 14 0
# 0 19 0

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142_1_26 Dupes Run TOTOPOL

CIF file