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CIF file

# This CIF file was created by TO_anneal version 1.009

data_191_3_143_bgbmin.cif
# energy = 0.004462
#FD = 15.80 T-atoms/1000 Angstroms^3

_cell_length_a           23.4756
_cell_length_b           23.4756
_cell_length_c           9.5465
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6/m m m'
_symmetry_Int_Tables_number 191

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.47086 0.07448 0.15855
O O_11_1 0.44813 0.07795 0.00000
O O_11_2 0.54798 0.09596 0.15913
O O_11_3 0.42740 0.00000 0.21758
O O_12_1 0.46025 0.12453 0.25710
Si Si2 0.40554 0.13627 0.33389
O O_22_1 0.40588 0.12280 0.50000
O O_22_2 0.42273 0.21137 0.30783
O O_23_1 0.33368 0.08589 0.27044
Si Si3 0.27776 0.07423 0.15687
O O_33_1 0.30785 0.08411 0.00000
O O_33_2 0.25288 0.12644 0.18362
O O_33_3 0.21620 0.00000 0.17280

_iza_sc_Energy_eV_TO2 = 0.004462

_iza_sc_FrameworkDensity = 15.802402

_iza_sc_avgTD10 = 715.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 49 69 92 117 146 181 220 262 309 358 406 
1 4 10 20 31 44 66 94 120 147 181 220 261 306 357 412 
1 4 9 17 29 45 64 87 117 151 185 222 265 311 356 403

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.8
4.6_{2}.4.8_{3}.8_{2}.8_{2}
4.4.4.6.6.12

#MMJT_TO_anneal_parms 33 23.475580239 9.546542024 0.470855613 0.074476358 0.158552311 0.405544416 0.136268715 0.333888254 0.277763342 0.074225191 0.156871877 0.448128778 0.077951107 0.095958504 0.159134304 0.427396129 0.217582695 0.460251971 0.124527631 0.257095547 0.405876025 0.122801944 0.211366865 0.307833547 0.333683385 0.085892105 0.270441503 0.307848379 0.084112682 0.126437665 0.183616771 0.216204169 0.172797065 0.004462353
# Graph Descriptor
# 191
# 3
# 0 0 0 
# 10
# 0 33 0
# 0 46 0
# 0 49 0
# 0 0 1
# 1 34 1
# 1 47 1
# 1 0 2
# 2 33 2
# 2 47 2
# 2 49 2

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191_3_143 Dupes Run TOTOPOL

CIF file