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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_626577_bgbmin.cif
# energy = 0.092126
#FD = 18.42 T-atoms/1000 Angstroms^3

_cell_length_a           13.3622
_cell_length_b           16.8184
_cell_length_c           7.1141
_cell_angle_alpha        24.6137
_cell_angle_beta         21.1825
_cell_angle_gamma        24.1507
_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 0.12096 0.00000 0.00014
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.08016 0.22311 -0.32006
O O_12_2 0.00171 0.12862 0.37097
O O_12_3 0.48706 0.85417 0.65788
Si Si2 0.14558 0.25156 0.72446
O O_22_1 0.00000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.092126

_iza_sc_FrameworkDensity = 18.417134

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 21 13.362159435 16.818388525 7.114052853 0.429590329 0.369703612 0.421509322 0.120955334 0.000001498 0.000141110 0.145580844 0.251558241 0.724462941 0.080161536 0.223114944 -0.320059641 0.001706314 0.128622011 0.370967129 0.487055673 0.854172310 0.657884685 0.092125650
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 2 1
# 0 11 1
# 0 18 1
# 1 13 1

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2_2_626577 Dupes Run TOTOPOL

CIF file