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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_419589_bgbmin.cif
# energy = 0.812031
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.2501
_cell_length_b           6.3180
_cell_length_c           5.9816
_cell_angle_alpha        130.8033
_cell_angle_beta         113.1296
_cell_angle_gamma        53.0351
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25244 0.14691 0.28339
O O_11_1 0.00000 1.00000 1.00000
O O_11_2 0.00000 0.50000 0.50000
O O_11_3 0.50000 1.00000 0.50000
O O_12_1 0.41697 0.29165 0.25010
Si Si2 0.25214 0.60093 0.21666
O O_22_1 0.00000 0.50000 1.00000
O O_22_2 0.00000 1.00000 0.50000
O O_22_3 0.50000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.812031

_iza_sc_FrameworkDensity = 33.332773

_iza_sc_avgTD10 = 1844.000

loop_
_iza_sc_CoordinationSequence
1 4 12 30 66 111 166 233 314 403 504 616 740 874 1020 1177 
1 4 12 30 66 111 166 233 314 403 504 616 740 874 1020 1177

loop_
_iza_sc_VertexSymbols
6.6.6.6.6_{2}.10_{16}
6.6.6.6.6_{2}.10_{16}

#MMJT_TO_anneal_parms 15 5.250121151 6.317985566 5.981641148 2.282948996 1.974484551 0.925637425 0.252440081 0.146906233 0.283392868 0.252137515 0.600925685 0.216659570 0.416972052 0.291653965 0.250096283 0.812031176
# Graph Descriptor
# 2
# 2
# 0 0 
# 7
# 0 9 0
# 0 13 0
# 0 19 0
# 0 0 1
# 1 12 1
# 1 16 1
# 1 21 1

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2_2_419589 Dupes Run TOTOPOL

CIF file