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CIF file

# This CIF file was created by TO_anneal version 1.007

data_142-2_1_26_bgbmin.cif
# energy = 0.010655
#FD = 24.54 T-atoms/1000 Angstroms^3

_cell_length_a           8.9227
_cell_length_b           8.9227
_cell_length_c           16.3776
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41/a c d'
_symmetry_Int_Tables_number 142
_space_group.IT_coordinate_system_code '2'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.27771 0.19859 0.09370
O O_11_1 0.25000 0.25000 0.00000
O O_11_2 0.12171 0.12829 0.12500
O O_11_3 0.40888 0.07279 0.09954

_iza_sc_Energy_eV_TO2 = 0.010655

_iza_sc_FrameworkDensity = 24.542102

_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 8.922656065 16.377587166 0.277713479 0.198589380 0.093699793 0.249999655 0.128290254 0.408880686 0.072790506 0.099535573 0.010654701
# Graph Descriptor
# 142-2
# 1
# 0 
# 3
# 0 5 0
# 0 14 0
# 0 19 0

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142-2_1_26 Dupes Run TOTOPOL

CIF file