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CIF file

# This CIF file was created by TO_anneal version 1.009

data_162_2_9496_bgbmin.cif
# energy = 0.023237
#FD = 17.18 T-atoms/1000 Angstroms^3

_cell_length_a           17.5857
_cell_length_b           17.5857
_cell_length_c           5.2175
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -3 1 m'
_symmetry_Int_Tables_number 162

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.48894 0.15818 0.02223
O O_11_1 0.56954 0.43046 0.00000
O O_11_2 0.52570 0.26285 0.00000
O O_12_1 0.41880 0.31025 0.20407
O O_12_2 0.44221 0.12041 0.29575
Si Si2 0.37214 0.27243 0.47762
O O_22_1 0.33583 0.16792 0.50000
O O_22_2 0.29068 0.29068 0.49998

_iza_sc_Energy_eV_TO2 = 0.023237

_iza_sc_FrameworkDensity = 17.175180

_iza_sc_avgTD10 = 785.000

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

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.6
4.6.4.6.6.12

#MMJT_TO_anneal_parms 19 17.585724478 5.217456004 0.488942398 0.158175394 0.022234011 0.372137888 0.272430028 0.477619578 0.430461859 0.262848690 0.418801145 0.310254771 0.204071686 0.442205380 0.120405453 0.295753364 0.167915796 0.290676024 0.499984556 0.023236674
# Graph Descriptor
# 162
# 2
# 0 0 
# 6
# 0 11 0
# 0 13 0
# 0 13 1
# 0 14 1
# 1 14 1
# 1 25 1

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162_2_9496 Dupes Run TOTOPOL

CIF file