Viewer

138_3_38320791 Dupes Run TOTOPOL

Structure Data

Name

138_3_38320791

Type Code

AWW

Spacegroup

138

P 42/n c m:1

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

17.299

UC volume (Å³)

2774.665

avg. TD₁₀

773

Lattice Parameters

13.566

15.076

90.000

Topological Data

CS and VS

CS T1	1 4 10 20 33 50 72 98 128 162 200 241 285 333 386 444
VS T1	4.4.6.6.6.8
CS T2	1 4 9 17 30 50 74 97 123 158 198 237 281 336 394 447
VS T2	4.4.4.6.6.6

Topological Spheres data

D_i	D_f	D_sf
7.33	3.92	1.65

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_138_3_38320791_bgbmin.cif
# energy = 0.008041
#FD = 17.30 T-atoms/1000 Angstroms^3

_cell_length_a           13.5661
_cell_length_b           13.5661
_cell_length_c           15.0765
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P 42/n c m:1'
_symmetry_Int_Tables_number 138

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.11355 0.22362 0.18077
O O_11_1 0.13446 0.13446 0.25000
O O_11_2 0.18377 0.31623 0.20495
O O_12_1 0.13636 0.18717 0.08096
O O_13_1 -0.00010 0.25823 0.18807
Si Si2 0.11278 0.11279 0.00000
O O_22_1 -0.00001 0.12834 0.46720
O O_23_1 0.13714 0.18767 0.58058
Si Si3 0.11374 0.22357 0.68068
O O_33_1 0.13440 0.13440 0.75000
O O_33_2 0.18384 0.31616 0.70533

_iza_sc_Energy_eV_TO2 = 0.008041

_iza_sc_FrameworkDensity = 17.299318

_iza_sc_avgTD10 = 772.333

loop_
_iza_sc_CoordinationSequence
1 4 10 20 33 50 72 98 128 162 200 241 285 333 386 444 
1 4 9 17 30 50 74 97 123 158 198 237 281 336 394 447 
1 4 10 20 33 50 72 98 128 162 200 241 285 333 386 444

loop_
_iza_sc_VertexSymbols
4.4.6.6.6.8
4.4.4.6.6.6
4.4.6.6.6.8

#MMJT_TO_anneal_parms 29 13.566147217 15.076454264 0.113553139 0.223616996 0.180768679 0.112781717 0.112786613 0.000000431 0.113742933 0.223570426 0.680681946 0.134458566 0.316234229 0.204953563 0.136357115 0.187171186 0.080955186 -0.000102313 0.258229590 0.188070928 -0.000005061 0.128336915 0.467203288 0.137139041 0.187670528 0.580584491 0.134396718 0.316162217 0.705333503 0.008041125
# Graph Descriptor
# 138
# 3
# 0 0 0 
# 8
# 0 13 0
# 0 31 0
# 0 0 1
# 0 30 2
# 1 19 1
# 1 13 2
# 2 14 2
# 2 31 2