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CIF file

# This CIF file was created by TO_anneal version 1.009

data_10_2_618_bgbmin.cif
# energy = 0.001271
#FD = 22.23 T-atoms/1000 Angstroms^3

_cell_length_a           9.0908
_cell_length_b           8.0587
_cell_length_c           4.9132
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0027
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.16838 0.18838 0.00142
O O_11_1 0.00000 0.25435 1.00000
O O_11_2 0.17350 0.00000 0.11704
O O_12_1 0.26725 0.30777 0.19367
O O_12_2 0.23279 0.19240 0.69385
Si Si2 0.33167 0.31168 0.50126
O O_22_1 0.50000 0.24550 0.50000
O O_22_2 0.32646 0.50000 0.61701

_iza_sc_Energy_eV_TO2 = 0.001271

_iza_sc_FrameworkDensity = 22.226040

_iza_sc_avgTD10 = 959.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552 
1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 22 9.090784186 8.058669175 4.913186151 1.570843021 0.168383828 0.188375411 0.001422074 0.331669276 0.311681971 0.501260410 0.254353969 0.173498065 0.117041927 0.267245644 0.307771273 0.193665349 0.232785835 0.192397923 0.693854595 0.245503967 0.326458355 0.617005926 0.001270949
# Graph Descriptor
# 10
# 2
# 0 0 
# 6
# 0 3 0
# 0 21 0
# 0 0 1
# 0 2 1
# 1 7 1
# 1 24 1

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10_2_618 Dupes Run TOTOPOL

CIF file