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CIF file

# This CIF file was created by TO_anneal version 1.009

data_193_2_2508_bgbmin.cif
# energy = 0.061444
#FD = 19.07 T-atoms/1000 Angstroms^3

_cell_length_a           11.7495
_cell_length_b           11.7495
_cell_length_c           10.5241
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 63/m c m'
_symmetry_Int_Tables_number 193

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.49857 0.24928 0.00000
O O_11_1 0.59185 0.40815 0.00000
O O_12_1 0.40745 0.20373 0.12505
Si Si2 0.31618 0.15809 0.25000
O O_22_1 0.22410 0.22410 0.25000
O O_22_2 0.22411 0.00000 0.25000

_iza_sc_Energy_eV_TO2 = 0.061444

_iza_sc_FrameworkDensity = 19.074846

_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 11 11.749451653 10.524085633 0.249283937 0.316182618 0.158091466 0.408148987 0.407453076 0.203731470 0.125053181 0.224095824 0.224112714 0.061444408
# Graph Descriptor
# 193
# 2
# 7 11 
# 4
# 0 2 0
# 0 0 1
# 1 5 1
# 1 6 1

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193_2_2508 Dupes Run TOTOPOL

CIF file