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CIF file

# This CIF file was created by TO_anneal version 1.009

data_154_2_25612_bgbmin.cif
# energy = 0.832864
#FD = 31.00 T-atoms/1000 Angstroms^3

_cell_length_a           6.0242
_cell_length_b           6.0242
_cell_length_c           12.3183
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 32 2 1'
_symmetry_Int_Tables_number 154

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.71055 0.52631 0.09280
O O_11_1 0.57278 0.57278 0.00000
O O_12_1 0.52983 0.19942 0.08345
O O_12_2 0.99998 0.72653 0.04401
O O_12_3 0.02013 0.34625 0.13049
Si Si2 0.00009 0.28114 0.00007
O O_22_1 0.15858 0.15858 0.00000

_iza_sc_Energy_eV_TO2 = 0.832864

_iza_sc_FrameworkDensity = 30.995790

_iza_sc_avgTD10 = 1390.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 43 78 120 172 238 310 393 483 585 691 809 933 
1 4 10 21 43 78 120 172 238 310 393 483 585 691 809 933

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.10_{18}.6_{2}.10_{3}
4.6_{2}.4.10_{18}.6_{2}.10_{3}

#MMJT_TO_anneal_parms 19 6.024193785 12.318278841 0.710546570 0.526307494 0.092795039 0.000088766 0.281138384 0.000070910 0.572782698 0.529834208 0.199418239 0.083447404 0.999976424 0.726530578 0.044013399 0.020130619 0.346249533 0.130487950 0.158575474 0.832863809
# Graph Descriptor
# 154
# 2
# 0 0 
# 5
# 0 9 0
# 0 9 1
# 0 13 1
# 0 22 1
# 1 9 1

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154_2_25612 Dupes Run TOTOPOL

CIF file