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CIF file

# This CIF file was created by TO_anneal version 1.007

data_5_1_11_bgbmin.cif
# energy = 0.007437
#FD = 22.34 T-atoms/1000 Angstroms^3

_cell_length_a           8.6992
_cell_length_b           4.9062
_cell_length_c           5.2777
_cell_angle_alpha        90.0000
_cell_angle_beta         52.6475
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2'
_symmetry_Int_Tables_number 5

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12466 0.00000 0.12534
O O_11_1 0.50000 0.42569 1.00000
O O_11_2 0.50000 0.42566 0.50000
O O_11_3 0.17755 0.32217 0.07247

_iza_sc_Energy_eV_TO2 = 0.007437

_iza_sc_FrameworkDensity = 22.339334

_iza_sc_avgTD10 = 981.000

loop_
_iza_sc_CoordinationSequence
1 4 12 24 42 64 92 124 162 204 252 304 362 424 492 564

loop_
_iza_sc_VertexSymbols
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 11 8.699177158 4.906181866 5.277714955 0.918871459 0.124659434 0.125339479 0.425693221 0.425662563 0.177547971 0.322165083 0.072467833 0.007437472
# Graph Descriptor
# 5
# 1
# 0 
# 3
# 0 15 0
# 0 16 0
# 0 21 0

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5_1_11 Dupes Run TOTOPOL

CIF file