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CIF file

# This CIF file was created by TO_anneal version 1.009

data_150_2_17892_bgbmin.cif
# energy = 0.003690
#FD = 23.07 T-atoms/1000 Angstroms^3

_cell_length_a           8.4828
_cell_length_b           8.4828
_cell_length_c           8.3455
_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 0.35212 0.35094 0.18731
O O_11_1 0.40095 0.40095 0.00000
O O_12_1 0.26927 0.13393 0.21420
O O_12_2 0.20449 0.40821 0.24197
O O_12_3 0.53548 0.07122 0.29337
Si Si2 0.31953 0.00005 0.31277
O O_22_1 0.26977 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.003690

_iza_sc_FrameworkDensity = 23.074014

_iza_sc_avgTD10 = 1027.000

loop_
_iza_sc_CoordinationSequence
1 4 12 25 44 67 96 130 170 214 264 319 380 445 516 592 
1 4 12 25 44 67 96 130 170 214 264 319 380 445 516 592

loop_
_iza_sc_VertexSymbols
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 19 8.482788304 8.345458500 0.352118377 0.350938468 0.187312643 0.319531441 0.000048795 0.312769189 0.400948114 0.269271712 0.133933457 0.214203545 0.204488462 0.408211319 0.241974137 0.535483031 0.071223560 0.293373022 0.269773310 0.003690070
# Graph Descriptor
# 150
# 2
# 0 0 
# 5
# 0 7 0
# 0 0 1
# 0 1 1
# 0 6 1
# 1 10 1

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150_2_17892 Dupes Run TOTOPOL

CIF file