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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_1961_bgbmin.cif
# energy = 0.791587
#FD = 33.32 T-atoms/1000 Angstroms^3

_cell_length_a           4.4573
_cell_length_b           23.7544
_cell_length_c           3.1814
_cell_angle_alpha        90.0000
_cell_angle_beta         134.5461
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/m'
_symmetry_Int_Tables_number 11

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.32646 0.18851 0.36869
O O_11_1 0.10128 0.18813 0.64659
O O_11_2 0.58851 0.25000 0.63294
O O_12_1 0.57191 0.12422 0.61011
Si Si2 0.54318 0.06173 0.30364
O O_22_1 0.04917 0.06219 0.58217
O O_22_2 0.50000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.791587

_iza_sc_FrameworkDensity = 33.324338

_iza_sc_avgTD10 = 1425.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 50 86 130 182 242 310 386 470 562 662 770 886 
1 4 10 24 50 86 130 182 242 310 386 470 562 662 770 886

loop_
_iza_sc_VertexSymbols
4.8_{3}.4.8_{3}.8_{2}.0
4.8_{3}.4.8_{3}.8_{2}.0

#MMJT_TO_anneal_parms 21 4.457268750 23.754447907 3.181386370 2.348272704 0.326463256 0.188513245 0.368692870 0.543183854 0.061730019 0.303641441 0.101282688 0.188125054 0.646586370 0.588512751 0.632942097 0.571912773 0.124216798 0.610114900 0.049168684 0.062188448 0.582169647 0.791586936
# Graph Descriptor
# 11
# 2
# 0 0 
# 5
# 0 1 0
# 0 18 0
# 0 0 1
# 1 4 1
# 1 13 1

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11_2_1961 Dupes Run TOTOPOL

CIF file