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CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_247184_bgbmin.cif
# energy = 0.331998
#FD = 28.29 T-atoms/1000 Angstroms^3

_cell_length_a           9.3344
_cell_length_b           4.6303
_cell_length_c           7.6996
_cell_angle_alpha        90.0000
_cell_angle_beta         121.8272
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18373 0.08455 0.20917
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.31732 0.23076 0.15921
O O_12_2 0.25647 -0.22073 0.31241
O O_12_3 0.19031 0.29710 0.38709
Si Si2 0.32928 0.43800 0.00000
O O_22_1 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.331998

_iza_sc_FrameworkDensity = 28.293732

_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 9.334387863 4.630309758 7.699588198 2.126285112 0.183727350 0.084551985 0.209169968 0.329276066 0.437997951 0.000000594 0.317319161 0.230764694 0.159206171 0.256474539 -0.220726994 0.312406664 0.190309129 0.297097780 0.387087096 0.331997518
# Graph Descriptor
# 13
# 2
# 0 0 
# 5
# 0 9 0
# 0 0 1
# 0 21 1
# 0 23 1
# 1 17 1

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13_2_247184 Dupes Run TOTOPOL

CIF file