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CIF file

# This CIF file was created by TO_anneal version 1.009

data_164_2_1165_bgbmin.cif
# energy = 0.097073
#FD = 24.76 T-atoms/1000 Angstroms^3

_cell_length_a           11.0240
_cell_length_b           11.0240
_cell_length_c           4.6041
_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 0.49448 0.24724 0.64754
O O_11_1 0.58726 0.17453 0.56218
O O_12_1 0.33937 0.16968 0.47777
O O_12_2 0.47305 0.23652 0.00000
Si Si2 0.31677 0.15838 0.12515
O O_22_1 0.23814 0.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.097073

_iza_sc_FrameworkDensity = 24.764249

_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 11.024027652 4.604101203 0.247239663 0.647540982 0.158382679 0.125153280 0.174528004 0.562183187 0.169684211 0.477774867 0.236522783 0.000000389 0.238139793 0.097072737
# Graph Descriptor
# 164
# 2
# 13 13 
# 4
# 0 6 0
# 0 0 1
# 0 1 1
# 1 15 1

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164_2_1165 Dupes Run TOTOPOL

CIF file