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CIF file

# This CIF file was created by TO_anneal version 1.009

data_144_2_10105_bgbmin.cif
# energy = 0.954820
#FD = 26.74 T-atoms/1000 Angstroms^3

_cell_length_a           6.7134
_cell_length_b           6.7134
_cell_length_c           5.7478
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 31'
_symmetry_Int_Tables_number 144

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.53966 0.42332 0.00000
O O_11_1 0.54100 0.19202 0.08373
O O_12_1 0.27116 0.38536 0.03041
O O_12_2 0.72814 0.62763 0.18411
Si Si2 1.00000 0.16423 0.05421
O O_22_1 0.12159 0.01886 0.00000

_iza_sc_Energy_eV_TO2 = 0.954820

_iza_sc_FrameworkDensity = 26.744415

_iza_sc_avgTD10 = 1089.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 44 72 104 138 178 228 282 340 402 472 550 632 
1 4 12 26 44 72 104 138 178 228 282 340 402 472 550 632

loop_
_iza_sc_VertexSymbols
5.5.5.5.5.8_{4}
5.5.5.5.5.8_{4}

#MMJT_TO_anneal_parms 19 6.713421173 5.747774657 0.539658168 0.423319009 0.999997789 0.164228525 0.054207004 0.541004116 0.192023212 0.083733513 0.271159177 0.385362480 0.030414497 0.728140371 0.627632014 0.184107462 0.121593348 0.018860916 0.000000564 0.954819869
# Graph Descriptor
# 144
# 2
# 0 0 
# 4
# 0 12 0
# 0 6 1
# 0 12 1
# 1 15 1

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144_2_10105 Dupes Run TOTOPOL

CIF file