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CIF file

# This CIF file was created by TO_anneal version 1.009

data_70_2_502854_bgbmin.cif
# energy = 0.771576
#FD = 28.05 T-atoms/1000 Angstroms^3

_cell_length_a           24.6469
_cell_length_b           22.3042
_cell_length_c           4.1502
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'F d d d:1'
_symmetry_Int_Tables_number 70

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.05213 0.12645 0.68738
O O_11_1 0.00000 0.16122 0.50000
O O_12_1 0.05724 0.05773 0.52559
O O_12_2 0.05496 0.10761 0.05555
O O_12_3 0.10281 0.17081 0.77857
Si Si2 0.09533 0.06011 0.23730
O O_22_1 0.10408 0.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.771576

_iza_sc_FrameworkDensity = 28.051594

_iza_sc_avgTD10 = 1098.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 60 97 142 188 239 299 365 442 533 615 697 
1 4 10 21 37 60 97 142 188 239 299 365 442 533 615 697

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.14_{190}
4.6.4.6.6.14_{190}

#MMJT_TO_anneal_parms 20 24.646920026 22.304157245 4.150247096 0.052132974 0.126454430 0.687381348 0.095333165 0.060105158 0.237297913 0.161219457 0.057239793 0.057726046 0.525585714 0.054962866 0.107605331 0.055545940 0.102810024 0.170810402 0.778570102 0.104082884 0.771575663
# Graph Descriptor
# 70
# 2
# 0 0 
# 5
# 0 9 0
# 0 0 1
# 0 1 1
# 0 17 1
# 1 11 1

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70_2_502854 Dupes Run TOTOPOL

CIF file