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153_2_136089 Dupes Run TOTOPOL

Structure Data

Name

153_2_136089

Type Code

n/a

Spacegroup

153

P 32 1 2

Energy (eV/TO₂)

0.52

FD (T/1000 Å³)

23.885

UC volume (Å³)

502.405

avg. TD₁₀

1066

Lattice Parameters

6.628

13.204

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 41 64 95 137 177 227 288 352 427 510 594 677
VS T1	4.4.6_{2}.8.6_{2}.8

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 1.009

data_153_2_136089_bgbmin.cif
# energy = 0.519953
#FD = 23.89 T-atoms/1000 Angstroms^3

_cell_length_a           6.6283
_cell_length_b           6.6283
_cell_length_c           13.2044
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 32 1 2'
_symmetry_Int_Tables_number 153

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.23106 0.32894 0.03733
O O_11_1 0.28857 0.14428 0.00000
O O_12_1 0.49907 0.54563 0.02295
O O_12_2 0.17651 0.24948 0.15487
O O_12_3 0.00569 0.70195 0.03523
Si Si2 0.76628 0.71428 0.06975
O O_22_1 0.84047 0.92024 0.00000

_iza_sc_Energy_eV_TO2 = 0.519953

_iza_sc_FrameworkDensity = 23.885150

_iza_sc_avgTD10 = 1065.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 41 64 95 137 177 227 288 352 427 510 594 677 
1 4 10 21 41 64 95 137 177 227 288 352 427 510 594 677

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.8.6_{2}.8
4.4.6_{2}.8.6_{2}.8

#MMJT_TO_anneal_parms 19 6.628307410 13.204359917 0.231064606 0.328943176 0.037330789 0.766282298 0.714277775 0.069747944 0.144283003 0.499067070 0.545629981 0.022948008 0.176505154 0.249477647 0.154866079 0.005693978 0.701951970 0.035234983 0.920236948 0.519953094
# Graph Descriptor
# 153
# 2
# 0 0 
# 5
# 0 18 0
# 0 0 1
# 0 13 1
# 0 25 1
# 1 19 1