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CIF file

# This CIF file was created by TO_anneal version 1.009

data_150_2_3617_bgbmin.cif
# energy = 0.935522
#FD = 29.01 T-atoms/1000 Angstroms^3

_cell_length_a           6.7252
_cell_length_b           6.7252
_cell_length_c           10.5595
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 3 2 1'
_symmetry_Int_Tables_number 150

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.36058 0.15658 0.12374
O O_11_1 0.55478 0.10965 0.12098
O O_11_2 0.22806 0.00000 0.00000
O O_12_1 0.23170 0.01916 0.25231
Si Si2 0.15227 0.36074 0.36979
O O_22_1 0.12558 0.56278 0.36792
O O_22_2 0.00000 0.23021 0.50000

_iza_sc_Energy_eV_TO2 = 0.935522

_iza_sc_FrameworkDensity = 29.013352

_iza_sc_avgTD10 = 869.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 58 82 108 144 186 222 268 330 386 430 500 
1 4 10 20 34 58 82 108 144 186 222 268 330 386 430 500

loop_
_iza_sc_VertexSymbols
3.6_{2}.6.6.6.6
3.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 19 6.725199662 10.559475405 0.360583792 0.156579412 0.123738206 0.152270556 0.360740515 0.369785019 0.554781649 0.109652181 0.120981869 0.228063320 0.231695911 0.019157430 0.252308394 0.125583957 0.562776333 0.367924523 0.230210643 0.935522109
# Graph Descriptor
# 150
# 2
# 0 0 
# 5
# 0 2 0
# 0 9 0
# 0 4 1
# 1 3 1
# 1 16 1

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150_2_3617 Dupes Run TOTOPOL

CIF file