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CIF file

# This CIF file was created by TO_anneal version 1.007

data_93_1_185_bgbmin.cif
# energy = 2.558518
#FD = 31.86 T-atoms/1000 Angstroms^3

_cell_length_a           5.0893
_cell_length_b           5.0893
_cell_length_c           9.6942
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42 2 2'
_symmetry_Int_Tables_number 93

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25399 0.28996 0.08797
O O_11_1 0.50000 0.50000 0.12465
O O_11_2 0.50000 0.24031 0.00000
O O_11_3 0.23878 1.00000 0.00000
O O_11_4 0.20349 0.20349 0.25000

_iza_sc_Energy_eV_TO2 = 2.558518

_iza_sc_FrameworkDensity = 31.861717

_iza_sc_avgTD10 = 1267.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 36 72 118 159 211 284 355 421 512 626 724 814

loop_
_iza_sc_VertexSymbols
4.4.4.12_{98}.12_{40}.12_{138}

#MMJT_TO_anneal_parms 9 5.089264169 9.694174144 0.253987134 0.289964361 0.087974914 0.124646383 0.240309774 0.238777227 0.203491106 2.558518416
# Graph Descriptor
# 93
# 1
# 0 
# 4
# 0 7 0
# 0 12 0
# 0 15 0
# 0 18 0

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93_1_185 Dupes Run TOTOPOL

CIF file