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178_2_6100731 Dupes Run TOTOPOL

Structure Data

Name

178_2_6100731

Type Code

n/a

Spacegroup

178

P 61 2 2

Energy (eV/TO₂)

0.37

FD (T/1000 Å³)

26.129

UC volume (Å³)

918.531

avg. TD₁₀

1066

Lattice Parameters

6.604

24.321

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_178_2_6100731_bgbmin.cif
# energy = 0.371147
#FD = 26.13 T-atoms/1000 Angstroms^3

_cell_length_a           6.6037
_cell_length_b           6.6037
_cell_length_c           24.3214
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 61 2 2'
_symmetry_Int_Tables_number 178

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.39398 0.14769 0.17854
O O_11_1 0.40236 0.00000 1.00000
O O_12_1 0.27889 0.00119 0.23626
O O_12_2 0.21823 0.00003 0.86724
O O_12_3 0.49727 0.11585 0.33521
Si Si2 0.24703 0.00330 0.30227
O O_22_1 0.20534 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.371147

_iza_sc_FrameworkDensity = 26.128638

_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 6.603710838 24.321353706 0.393980142 0.147688123 0.178541949 0.247029377 0.003297547 0.302272652 0.402360434 0.278893009 0.001185699 0.236256219 0.218226854 0.000028815 0.867244398 0.497274273 0.115850995 0.335207947 0.205338434 0.371147219
# Graph Descriptor
# 178
# 2
# 0 0 
# 5
# 0 19 0
# 0 0 1
# 0 16 1
# 0 32 1
# 1 24 1