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CIF file

# This CIF file was created by TO_anneal version 1.006

data_11_2_14145_bgbmin.cif
# energy = 0.018724
#FD = 20.99 T-atoms/1000 Angstroms^3

_cell_length_a           9.5962
_cell_length_b           10.0566
_cell_length_c           4.8116
_cell_angle_alpha        90.0000
_cell_angle_beta         124.8296
_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 0.15483 0.10096 0.24209
O O_11_1 1.00000 0.00000 1.00000
O O_11_2 0.10218 0.25000 0.08725
O O_12_1 0.32294 0.05430 0.26168
O O_12_2 0.19641 0.10187 0.61961
Si Si2 0.36937 0.10137 0.00017
O O_22_1 0.50000 0.00000 1.00000
O O_22_2 0.44910 0.25000 0.09742

_iza_sc_Energy_eV_TO2 = 0.018724

_iza_sc_FrameworkDensity = 20.988280

_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 20 9.596246039 10.056648942 4.811631378 2.178687273 0.154825531 0.100961737 0.242089704 0.369372545 0.101370466 0.000171543 0.102178958 0.087251922 0.322937319 0.054299681 0.261681802 0.196407971 0.101872803 0.619614481 0.449102974 0.097415575 0.018723942
# Graph Descriptor
# 11
# 2
# 0 0 
# 6
# 0 9 0
# 0 18 0
# 0 0 1
# 0 1 1
# 1 12 1
# 1 18 1

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11_2_14145 Dupes Run TOTOPOL

CIF file