Viewer

103_3_4368299 Dupes Run TOTOPOL

Structure Data

Name

103_3_4368299

Type Code

n/a

Spacegroup

103

P 4 c c

Energy (eV/TO₂)

0.94

FD (T/1000 Å³)

26.531

UC volume (Å³)

904.610

avg. TD₁₀

989

Lattice Parameters

12.557

5.737

90.000

Topological Data

CS and VS

CS T1	1 4 12 25 36 51 90 144 162 190 276 341 348 413 558 622
VS T1	5_{2}.6_{2}.6.6.6.6
CS T2	1 4 12 22 37 64 90 116 175 223 242 299 409 462 466 566
VS T2	5.5.5.5.6.6

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 1.014

data_103_3_4368299_bgbmin.cif
# energy = 0.943151
#FD = 26.53 T-atoms/1000 Angstroms^3

_cell_length_a           12.5574
_cell_length_b           12.5574
_cell_length_c           5.7367
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4 c c'
_symmetry_Int_Tables_number 103

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.26514 0.00000 0.00000
O O_11_1 0.19929 -0.00023 0.25010
O O_12_1 0.07398 0.62738 0.00125
O O_13_1 0.29862 0.12297 0.49938
Si Si2 0.10265 0.50000 0.00196
O O_22_1 0.14905 0.50006 -0.24793
O O_23_1 0.22775 0.46441 0.00145
Si Si3 0.33689 0.24488 0.49691
O O_33_1 0.30346 0.30056 0.24422

_iza_sc_Energy_eV_TO2 = 0.943151

_iza_sc_FrameworkDensity = 26.530953

_iza_sc_avgTD10 = 987.667

loop_
_iza_sc_CoordinationSequence
1 4 12 22 37 64 90 116 175 223 242 299 409 462 466 566 
1 4 12 22 37 64 90 116 175 223 242 299 409 462 466 566 
1 4 12 25 36 51 90 144 162 190 276 341 348 413 558 622

loop_
_iza_sc_VertexSymbols
5.5.5.5.6.6
5.5.5.5.6.6
5_{2}.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 28 12.557359947 5.736694350 0.265135113 0.000004204 0.102650829 0.499999829 0.001956169 0.336889747 0.244875881 0.496908662 0.199293220 -0.000228490 0.250101729 0.073975870 0.627384493 0.001250892 0.298616236 0.122974811 0.499377891 0.149049209 0.500063795 -0.247930359 0.227753238 0.464407016 0.001447956 0.303460577 0.300556345 0.244217488 0.943150974
# Graph Descriptor
# 103
# 3
# 0 0 0 
# 6
# 0 9 0
# 0 6 1
# 0 10 2
# 1 11 1
# 1 26 2
# 2 25 2