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CIF file

# This CIF file was created by TO_anneal version 1.009

data_57_2_8573_bgbmin.cif
# energy = 0.001820
#FD = 19.82 T-atoms/1000 Angstroms^3

_cell_length_a           4.9548
_cell_length_b           12.9719
_cell_length_c           12.5590
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P b c m'
_symmetry_Int_Tables_number 57

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.29586 0.13124 0.01769
O O_11_1 0.20611 0.25000 0.00000
O O_12_1 0.25399 0.43255 0.09212
O O_12_2 0.11087 0.08061 0.11049
O O_12_3 0.38927 0.62623 0.05265
Si Si2 0.20490 0.55159 0.12646
O O_22_1 0.28894 0.56713 0.25000

_iza_sc_Energy_eV_TO2 = 0.001820

_iza_sc_FrameworkDensity = 19.821665

_iza_sc_avgTD10 = 866.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 38 56 80 112 142 179 224 268 318 376 434 497 
1 4 10 21 36 56 82 110 142 181 222 266 320 376 432 499

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 21 4.954766005 12.971854276 12.558987986 0.295861270 0.131239197 0.017694025 0.204897723 0.551590215 0.126457974 0.206111677 0.253989909 0.432549472 0.092121859 0.110866190 0.080611208 0.110494680 0.389266824 0.626232920 0.052646648 0.288944971 0.567134785 0.001820052
# Graph Descriptor
# 57
# 2
# 0 0 
# 5
# 0 7 0
# 0 7 1
# 0 19 1
# 0 21 1
# 1 15 1

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57_2_8573 Dupes Run TOTOPOL

CIF file