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CIF file

# This CIF file was created by TO_anneal version 1.009

data_10_2_283_bgbmin.cif
# energy = 0.013879
#FD = 19.34 T-atoms/1000 Angstroms^3

_cell_length_a           8.7996
_cell_length_b           8.8962
_cell_length_c           5.2846
_cell_angle_alpha        90.0000
_cell_angle_beta         88.8998
_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 0.07773 0.17967 0.24762
O O_11_1 0.00000 0.25188 1.00000
O O_11_2 0.00000 0.25215 0.50000
O O_11_3 0.05048 0.00000 0.24867
O O_12_1 0.25811 0.21363 0.24145
Si Si2 0.39815 0.33043 0.25776
O O_22_1 0.50000 0.31904 1.00000
O O_22_2 0.50000 0.28789 0.50000
O O_22_3 0.33298 0.50000 0.28961

_iza_sc_Energy_eV_TO2 = 0.013879

_iza_sc_FrameworkDensity = 19.341427

_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 21 8.799598690 8.896196187 5.284626767 1.551594600 0.077729799 0.179666137 0.247617450 0.398151759 0.330427552 0.257761182 0.251881065 0.252147147 0.050484824 0.248670401 0.258113112 0.213625601 0.241446025 0.319035868 0.287891412 0.332980619 0.289614918 0.013878868
# Graph Descriptor
# 10
# 2
# 0 0 
# 7
# 0 3 0
# 0 4 0
# 0 21 0
# 0 0 1
# 1 6 1
# 1 7 1
# 1 24 1

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10_2_283 Dupes Run TOTOPOL

CIF file