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CIF file

# This CIF file was created by TO_anneal version 1.006

data_164_2_754_bgbmin.cif
# energy = 0.034460
#FD = 20.64 T-atoms/1000 Angstroms^3

_cell_length_a           16.8836
_cell_length_b           16.8836
_cell_length_c           4.7106
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -3 m 1'
_symmetry_Int_Tables_number 164

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.37297 0.09864 0.15254
O O_11_1 0.30703 0.00000 1.00000
O O_11_2 0.32937 0.16468 0.11474
O O_12_1 0.39273 0.09230 0.48818
O O_12_2 0.47156 0.14554 0.00000
Si Si2 0.48915 0.15727 0.65850
O O_22_1 0.56419 0.12837 0.57158
O O_22_2 0.52683 0.26341 0.57410

_iza_sc_Energy_eV_TO2 = 0.034460

_iza_sc_FrameworkDensity = 20.638242

_iza_sc_avgTD10 = 785.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 35 51 72 97 127 162 202 247 289 333 385 440 
1 4 10 20 33 50 73 102 134 165 196 232 277 333 399 464

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12
4.6.4.6.6.6

#MMJT_TO_anneal_parms 21 16.883633302 4.710598462 0.372974041 0.098636547 0.152535168 0.489148732 0.157272224 0.658498416 0.307031964 0.164683543 0.114744585 0.392730941 0.092299499 0.488184345 0.471560651 0.145537321 0.000000077 0.128373652 0.571580149 0.263414170 0.574096926 0.034460461
# Graph Descriptor
# 164
# 2
# 0 0 
# 6
# 0 18 0
# 0 48 0
# 0 0 1
# 0 2 1
# 1 45 1
# 1 48 1

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164_2_754 Dupes Run TOTOPOL

CIF file