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CIF file

# This CIF file was created by TO_anneal version 1.009

data_14_2_45323_bgbmin.cif
# energy = 0.025270
#FD = 24.29 T-atoms/1000 Angstroms^3

_cell_length_a           4.7088
_cell_length_b           9.4121
_cell_length_c           10.2419
_cell_angle_alpha        90.0000
_cell_angle_beta         46.5168
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_Int_Tables_number 14

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.31940 0.12541 0.38412
O O_11_1 1.00000 0.00000 0.50000
O O_12_1 0.30351 0.18862 0.24168
O O_12_2 0.75314 0.06273 0.27592
O O_12_3 0.22002 0.24988 0.51825
Si Si2 0.19559 0.12523 0.13318
O O_22_1 0.50000 0.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.025270

_iza_sc_FrameworkDensity = 24.290445

_iza_sc_avgTD10 = 1199.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 50 77 112 152 200 252 312 377 450 527 612 702 
1 4 12 27 50 77 112 152 200 252 312 377 450 527 612 702

loop_
_iza_sc_VertexSymbols
6.6.6.6_{2}.6_{2}.6_{2}
6.6.6.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 19 4.708776583 9.412068361 10.241852523 0.811870911 0.319402878 0.125412344 0.384119319 0.195587572 0.125233716 0.133182616 0.303507538 0.188623056 0.241680333 0.753143680 0.062731964 0.275921882 0.220020416 0.249875747 0.518254824 0.025270232
# Graph Descriptor
# 14
# 2
# 0 0 
# 5
# 0 10 0
# 0 0 1
# 0 3 1
# 0 18 1
# 1 12 1

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14_2_45323 Dupes Run TOTOPOL

CIF file