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CIF file

# This CIF file was created by TO_anneal version 1.009

data_164_2_1166_bgbmin.cif
# energy = 0.025095
#FD = 21.19 T-atoms/1000 Angstroms^3

_cell_length_a           11.4254
_cell_length_b           11.4254
_cell_length_c           5.0094
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -3 m 1'
_symmetry_Int_Tables_number 164

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.49727 0.24864 0.93948
O O_11_1 0.58992 0.17984 0.99609
O O_12_1 0.45125 0.22562 0.62951
O O_12_2 0.36495 0.18248 0.12988
Si Si2 0.31896 0.15948 0.44008
O O_22_1 0.22942 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.025095

_iza_sc_FrameworkDensity = 21.189422

_iza_sc_avgTD10 = 1011.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 44 64 100 122 164 214 264 322 362 432 512 600 
1 4 12 25 42 66 94 131 170 208 258 312 382 447 502 578

loop_
_iza_sc_VertexSymbols
3.6_{2}.6.6.6.6
6.6.6.6.6.6_{2}

#MMJT_TO_anneal_parms 13 11.425390259 5.009442836 0.248636227 0.939483072 0.159481579 0.440084478 0.179839773 0.996089483 0.225622860 0.629506229 0.182476120 0.129883429 0.229423779 0.025095483
# Graph Descriptor
# 164
# 2
# 13 13 
# 4
# 0 6 0
# 0 0 1
# 0 1 1
# 1 16 1

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164_2_1166 Dupes Run TOTOPOL

CIF file