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151_2_3467628 Dupes Run TOTOPOL

Structure Data

Name

151_2_3467628

Type Code

n/a

Spacegroup

151

P 31 1 2

Energy (eV/TO₂)

0.22

FD (T/1000 Å³)

22.581

UC volume (Å³)

531.422

avg. TD₁₀

959

Lattice Parameters

11.408

4.715

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 36 57 86 121 162 206 254 309 370 438 510 589
VS T1	4.6.4.6.6.8_{7}

Topological Spheres data

D_i	D_f	D_sf
4.95	4.90	1.96

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_151_2_3467628_bgbmin.cif
# energy = 0.221270
#FD = 22.58 T-atoms/1000 Angstroms^3

_cell_length_a           11.4075
_cell_length_b           11.4075
_cell_length_c           4.7155
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 31 1 2'
_symmetry_Int_Tables_number 151

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.43707 0.33880 0.50183
O O_11_1 0.51616 0.48384 0.33333
O O_11_2 0.52690 0.26345 0.50000
O O_12_1 0.32246 0.24836 0.31020
O O_12_2 0.36065 0.33485 0.80393
Si Si2 0.24585 0.24358 0.04972
O O_22_1 0.15215 0.30429 0.16667
O O_22_2 0.16014 0.08007 1.00000

_iza_sc_Energy_eV_TO2 = 0.221270

_iza_sc_FrameworkDensity = 22.581216

_iza_sc_avgTD10 = 958.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 57 86 121 162 206 254 309 370 438 510 589 
1 4 10 21 36 57 86 121 162 206 254 309 370 438 510 589

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{7}
4.6.4.6.6.8_{7}

#MMJT_TO_anneal_parms 18 11.407455040 4.715478456 0.437065705 0.338795003 0.501833539 0.245851908 0.243580052 0.049720567 0.483844061 0.263447766 0.322458926 0.248363666 0.310204319 0.360646632 0.334848860 0.803926021 0.304293646 0.080069483 0.221270295
# Graph Descriptor
# 151
# 2
# 0 0 
# 6
# 0 17 0
# 0 24 0
# 0 0 1
# 0 1 1
# 1 19 1
# 1 23 1