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CIF file

# This CIF file was created by TO_anneal version 1.009

data_165_2_22_bgbmin.cif
# energy = 0.030286
#FD = 17.75 T-atoms/1000 Angstroms^3

_cell_length_a           9.0743
_cell_length_b           9.0743
_cell_length_c           18.9563
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -3 c 1'
_symmetry_Int_Tables_number 165

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18704 0.18691 0.17013
O O_11_1 0.00012 0.16756 0.15866
O O_11_2 0.25089 0.25089 0.25000
O O_12_1 0.32467 0.32466 0.11440
Si Si2 0.33204 0.33203 0.02872
O O_22_1 0.00000 0.50000 0.00000
O O_22_2 0.33233 0.16616 0.00003

_iza_sc_Energy_eV_TO2 = 0.030286

_iza_sc_FrameworkDensity = 17.754150

_iza_sc_avgTD10 = 947.000

loop_
_iza_sc_CoordinationSequence
1 4 8 15 33 62 86 109 157 208 251 305 351 408 500 577 
1 4 12 22 38 59 89 124 158 202 251 307 360 427 493 558

loop_
_iza_sc_VertexSymbols
3.10_{4}.4.5.4.5
5.6.5.6.5.10_{2}

#MMJT_TO_anneal_parms 18 9.074313176 18.956283122 0.187038882 0.186914441 0.170127896 0.332041194 0.332029564 0.028715464 0.000115103 0.167564178 0.158657336 0.250894432 0.324674250 0.324657526 0.114395439 0.332330053 0.166155922 0.000026471 0.030286091
# Graph Descriptor
# 165
# 2
# 0 0 
# 5
# 0 1 0
# 0 7 0
# 0 0 1
# 1 17 1
# 1 18 1

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165_2_22 Dupes Run TOTOPOL

CIF file