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CIF file

# This CIF file was created by TO_anneal version 1.009

data_111_2_24177_bgbmin.cif
# energy = 0.097072
#FD = 20.45 T-atoms/1000 Angstroms^3

_cell_length_a           10.8121
_cell_length_b           10.8121
_cell_length_c           6.6942
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 2 m'
_symmetry_Int_Tables_number 111

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.03001 0.21765 0.23513
O O_11_1 0.00000 0.20289 1.00000
O O_11_2 0.08620 0.08620 0.31972
O O_12_1 0.13719 0.31664 0.26138
O O_12_2 0.09039 0.27248 0.64623
Si Si2 0.17340 0.35264 0.48709
O O_22_1 0.15011 0.50000 0.50000
O O_22_2 0.31850 0.31850 0.52127

_iza_sc_Energy_eV_TO2 = 0.097072

_iza_sc_FrameworkDensity = 20.445585

_iza_sc_avgTD10 = 872.500

loop_
_iza_sc_CoordinationSequence
1 4 10 20 35 57 83 111 142 176 222 281 335 379 425 487 
1 4 10 22 38 56 81 112 147 187 226 265 317 381 447 514

loop_
_iza_sc_VertexSymbols
4.6.4.6.8_{3}.8_{3}
4.6_{2}.4.8.6.6_{2}

#MMJT_TO_anneal_parms 20 10.812085313 6.694243772 0.030008189 0.217646917 0.235133201 0.173399360 0.352643647 0.487090355 0.202892320 0.086200966 0.319718528 0.137186064 0.316642922 0.261376923 0.090393716 0.272479834 0.646232448 0.150113286 0.318498244 0.521269032 0.097071500
# Graph Descriptor
# 111
# 2
# 0 0 
# 6
# 0 24 0
# 0 42 0
# 0 0 1
# 0 25 1
# 1 34 1
# 1 42 1

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111_2_24177 Dupes Run TOTOPOL

CIF file