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CIF file

# This CIF file was created by TO_anneal version 1.009

data_135_2_12368_bgbmin.cif
# energy = 0.224492
#FD = 22.79 T-atoms/1000 Angstroms^3

_cell_length_a           11.4048
_cell_length_b           11.4048
_cell_length_c           5.3986
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42/m b c'
_symmetry_Int_Tables_number 135

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.17160 0.38660 0.00000
O O_11_1 0.09536 0.40464 0.25000
O O_12_1 0.20666 0.24472 0.00000
O O_12_2 0.27286 0.49260 0.00000
Si Si2 0.28661 0.12663 0.00000
O O_22_1 0.36364 0.13636 0.25000

_iza_sc_Energy_eV_TO2 = 0.224492

_iza_sc_FrameworkDensity = 22.785627

_iza_sc_avgTD10 = 946.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 60 89 121 157 199 247 299 355 417 485 557 
1 4 10 21 37 60 89 121 157 199 247 299 355 417 485 557

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12_{48}
4.6.4.6.6.12_{48}

#MMJT_TO_anneal_parms 12 11.404845762 5.398587877 0.171596488 0.386601194 0.286605558 0.126634434 0.404644586 0.206656167 0.244721346 0.272861598 0.492595486 0.136357494 0.224491795
# Graph Descriptor
# 135
# 2
# 10 10 
# 4
# 0 13 0
# 0 0 1
# 0 5 1
# 1 13 1

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135_2_12368 Dupes Run TOTOPOL

CIF file