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CIF file

# This CIF file was created by TO_anneal version 1.009

data_150_2_6799_bgbmin.cif
# energy = 0.889557
#FD = 23.19 T-atoms/1000 Angstroms^3

_cell_length_a           8.4374
_cell_length_b           8.4374
_cell_length_c           8.3946
_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 0.31657 0.46676 0.00001
O O_11_1 0.16072 0.50687 0.03834
O O_11_2 0.25598 0.25598 0.00000
O O_12_1 0.45111 0.36654 0.19466
Si Si2 0.39955 0.49359 0.32680
O O_22_1 0.18194 0.45850 0.33296
O O_22_2 0.43006 0.43006 0.50000

_iza_sc_Energy_eV_TO2 = 0.889557

_iza_sc_FrameworkDensity = 23.186262

_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 8.437403389 8.394643328 0.316572811 0.466757716 0.000010242 0.399547946 0.493594897 0.326803530 0.160716952 0.506874766 0.038335848 0.255976252 0.451110464 0.366544163 0.194661308 0.181935039 0.458495167 0.332964987 0.430063241 0.889556592
# Graph Descriptor
# 150
# 2
# 0 0 
# 5
# 0 3 0
# 0 7 0
# 0 7 1
# 1 3 1
# 1 8 1

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150_2_6799 Dupes Run TOTOPOL

CIF file