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151_2_3599249 Dupes Run TOTOPOL

Structure Data

Name

151_2_3599249

Type Code

n/a

Spacegroup

151

P 31 1 2

Energy (eV/TO₂)

0.02

FD (T/1000 Å³)

27.024

UC volume (Å³)

444.054

avg. TD₁₀

1164

Lattice Parameters

8.027

7.959

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 24 46 78 111 149 193 245 302 368 436 513 593 680
VS T1	4.7_{2}.4.7_{3}.7.10_{15}

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_151_2_3599249_bgbmin.cif
# energy = 0.019485
#FD = 27.02 T-atoms/1000 Angstroms^3

_cell_length_a           8.0266
_cell_length_b           8.0266
_cell_length_c           7.9587
_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 0.38798 0.28771 0.25850
O O_11_1 0.60580 0.39420 0.33333
O O_12_1 0.38943 0.38939 0.08333
O O_12_2 0.24939 0.31095 0.39301
O O_12_3 0.31100 0.24946 0.77361
Si Si2 0.28776 0.38800 0.90812
O O_22_1 0.39417 0.60583 0.83333

_iza_sc_Energy_eV_TO2 = 0.019485

_iza_sc_FrameworkDensity = 27.023656

_iza_sc_avgTD10 = 1163.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 46 78 111 149 193 245 302 368 436 513 593 680 
1 4 10 24 46 78 111 149 193 245 302 368 436 513 593 680

loop_
_iza_sc_VertexSymbols
4.7_{2}.4.7_{3}.7.10_{15}
4.7_{2}.4.7_{3}.7.10_{15}

#MMJT_TO_anneal_parms 19 8.026588935 7.958742705 0.387983784 0.287712379 0.258501773 0.287762683 0.388003448 0.908124623 0.394199019 0.389425555 0.389393962 0.083328536 0.249393669 0.310950539 0.393014589 0.310995609 0.249464880 0.773607478 0.605827161 0.019485330
# Graph Descriptor
# 151
# 2
# 0 0 
# 5
# 0 17 0
# 0 2 1
# 0 20 1
# 0 24 1
# 1 18 1