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CIF file

# This CIF file was created by TO_anneal version 1.011

data_141_3_11713_bgbmin.cif
# energy = 0.851619
#FD = 25.82 T-atoms/1000 Angstroms^3

_cell_length_a           11.1905
_cell_length_b           11.1905
_cell_length_c           29.6884
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'I 41/a m d:1'
_symmetry_Int_Tables_number 141

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.36986 0.12585 0.10797
O O_11_1 0.30206 0.25000 0.12500
O O_11_2 0.31505 0.00000 0.12775
O O_11_3 0.50000 0.13140 0.13001
O O_12_1 0.11736 0.38637 -0.05312
Si Si2 0.14183 0.36316 0.00000
O O_22_1 0.20141 0.50000 0.00936
O O_22_2 0.00000 0.35789 0.01410
O O_23_1 0.19684 0.25965 -0.03827
Si Si3 0.12946 0.13045 0.05044
O O_33_1 0.10795 0.10795 0.00000
O O_33_2 0.14470 0.00000 0.07242
O O_33_3 0.00000 0.19112 0.06930

_iza_sc_Energy_eV_TO2 = 0.851619

_iza_sc_FrameworkDensity = 25.821508

_iza_sc_avgTD10 = 556.000

loop_
_iza_sc_CoordinationSequence
1 4 8 13 21 34 52 71 90 115 147 178 207 243 287 331 
1 4 8 13 21 34 52 71 90 115 147 178 207 243 287 331 
1 4 8 13 21 34 52 71 90 115 147 178 207 243 287 331

loop_
_iza_sc_VertexSymbols
4.4.4.12.4.12_{2}
4.4.4.12.4.12_{2}
4.4.4.12.4.12_{2}

#MMJT_TO_anneal_parms 31 11.190548146 29.688407512 0.369863139 0.125845656 0.107968477 0.141834361 0.363158629 0.000000231 0.129460195 0.130449301 0.050437969 0.302059439 0.315054191 0.127752053 0.131403231 0.130011594 0.117361740 0.386371100 -0.053123480 0.201405116 0.009357836 0.357886902 0.014098800 0.196841405 0.259654276 -0.038270788 0.107954180 0.144697667 0.072415834 0.191124091 0.069297122 0.851619160
# Graph Descriptor
# 141
# 3
# 0 0 0 
# 10
# 0 9 0
# 0 23 0
# 0 26 0
# 0 10 1
# 1 24 1
# 1 25 1
# 1 10 2
# 2 10 2
# 2 23 2
# 2 25 2

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141_3_11713 Dupes Run TOTOPOL

CIF file