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CIF file

# This CIF file was created by TO_anneal version 1.009

data_10_2_631_bgbmin.cif
# energy = 0.351632
#FD = 28.34 T-atoms/1000 Angstroms^3

_cell_length_a           7.3305
_cell_length_b           6.0890
_cell_length_c           7.2977
_cell_angle_alpha        90.0000
_cell_angle_beta         119.9391
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.22144 0.24545 0.20701
O O_11_1 0.00000 0.30280 1.00000
O O_11_2 0.20055 0.00000 0.19819
O O_12_1 0.24256 0.29013 0.43264
O O_12_2 0.43035 0.28081 0.18969
Si Si2 0.31551 0.26193 0.67988
O O_22_1 0.24978 0.00000 0.71839
O O_22_2 0.23218 0.50000 0.73875

_iza_sc_Energy_eV_TO2 = 0.351632

_iza_sc_FrameworkDensity = 28.341715

_iza_sc_avgTD10 = 289.000

loop_
_iza_sc_CoordinationSequence
1 4 8 13 20 27 32 37 43 48 53 59 64 69 75 80 
1 4 9 16 22 26 32 38 42 48 54 58 64 70 74 80

loop_
_iza_sc_VertexSymbols
4.4.4.8_{2}.4.8_{2}
4.6_{2}.4.6_{2}.4.0

#MMJT_TO_anneal_parms 23 7.330543791 6.089023624 7.297653490 2.093332386 0.221435116 0.245446299 0.207012699 0.315506929 0.261930579 0.679879815 0.302804986 0.200551454 0.198189241 0.242561716 0.290127570 0.432641240 0.430353009 0.280814143 0.189688215 0.249779938 0.718388800 0.232180248 0.738751655 0.351631969
# Graph Descriptor
# 10
# 2
# 0 0 
# 6
# 0 3 0
# 0 21 0
# 0 0 1
# 0 7 1
# 1 21 1
# 1 24 1

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10_2_631 Dupes Run TOTOPOL

CIF file