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CIF file

# This CIF file was created by TO_anneal version 1.007

data_181a_1_247_bgbmin.cif
# energy = 3.469783
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.3532
_cell_length_b           5.3532
_cell_length_c           14.5059
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 64 2 2'
_symmetry_Int_Tables_number 181

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.34182 0.07821 0.09260
O O_11_1 0.00000 0.00000 0.08518
O O_11_2 0.23102 0.00000 1.00000
O O_11_3 0.45366 0.22683 0.83333
O O_11_4 0.62420 0.24840 1.00000

_iza_sc_Energy_eV_TO2 = 3.469783

_iza_sc_FrameworkDensity = 33.333326

_iza_sc_avgTD10 = 1362.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 36 72 114 175 238 302 393 512 610 699 838 1007

loop_
_iza_sc_VertexSymbols
4.4.4.11_{38}.11_{4}.11_{34}

#MMJT_TO_anneal_parms 9 5.353202807 14.505896247 0.341822417 0.078214177 0.092596293 0.085177456 0.231017344 0.226827582 0.248403977 3.469783435
# Graph Descriptor
# 181
# 1
# 0 
# 4
# 0 11 0
# 0 23 0
# 0 28 0
# 0 35 0

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181a_1_247 Dupes Run TOTOPOL

CIF file