Viewer

63_4_3105667 Dupes Run TOTOPOL

Structure Data

Name

63_4_3105667

Type Code

n/a

Spacegroup

C m c m

Energy (eV/TO₂)

0.96

FD (T/1000 Å³)

27.693

UC volume (Å³)

2311.105

avg. TD₁₀

950

Lattice Parameters

30.738

5.021

14.974

90.000

Topological Data

CS and VS

CS T1	1 4 10 22 39 59 87 120 153 194 241 290 349 412 475 550
VS T1	4.6.4.6.6.8_{2}
CS T2	1 4 11 23 41 62 89 123 158 201 249 299 357 421 486 557
VS T2	4.6_{2}.6.6.6_{2}.6_{2}
CS T3	1 4 11 23 40 61 87 119 154 197 245 292 350 416 480 553
VS T3	4.6.6.6_{3}.6_{2}.8_{2}
CS T4	1 4 11 24 41 62 90 122 157 201 250 300 359 422 484 557
VS T4	4.6_{3}.6.6.6.6

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_63_4_3105667_bgbmin.cif
# energy = 0.963116
#FD = 27.69 T-atoms/1000 Angstroms^3

_cell_length_a           30.7375
_cell_length_b           5.0213
_cell_length_c           14.9739
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C m c m'
_symmetry_Int_Tables_number 63

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.17907 0.23430 0.00000
O O_11_1 0.28829 0.50000 0.00000
O O_11_2 0.29663 0.00000 0.00000
O O_12_1 0.12838 0.24333 0.02859
O O_13_1 0.17956 0.14236 -0.10319
Si Si2 0.07293 0.25754 0.00000
O O_22_1 0.45834 0.50000 0.00000
O O_24_1 0.07362 0.06872 -0.09436
O O_24_2 0.43831 -0.00708 -0.08339
Si Si3 0.22182 0.00035 0.15371
O O_33_1 0.20435 -0.02804 0.25000
O O_33_2 0.23493 0.31227 0.14510
Si Si4 0.05292 0.22038 0.14147
O O_44_1 0.06781 0.24583 0.25000
O O_44_2 0.00000 0.19046 0.14558

_iza_sc_Energy_eV_TO2 = 0.963116

_iza_sc_FrameworkDensity = 27.692650

_iza_sc_avgTD10 = 949.250

loop_
_iza_sc_CoordinationSequence
1 4 11 23 40 61 87 119 154 197 245 292 350 416 480 553 
1 4 11 23 41 62 89 123 158 201 249 299 357 421 486 557 
1 4 10 22 39 59 87 120 153 194 241 290 349 412 475 550 
1 4 11 24 41 62 90 122 157 201 250 300 359 422 484 557

loop_
_iza_sc_VertexSymbols
4.6.6.6_{3}.6_{2}.8_{2}
4.6_{2}.6.6.6_{2}.6_{2}
4.6.4.6.6.8_{2}
4.6_{3}.6.6.6.6

#MMJT_TO_anneal_parms 39 30.737534632 5.021256220 14.973869414 0.179069275 0.234300531 0.000000900 0.072926264 0.257544277 0.000002902 0.221822689 0.000353074 0.153707674 0.052924662 0.220384615 0.141470010 0.288285245 0.296629077 0.128378871 0.243328423 0.028591927 0.179562002 0.142356616 -0.103191861 0.458342731 0.073615998 0.068719464 -0.094364857 0.438305720 -0.007084315 -0.083393909 0.204346915 -0.028036556 0.234933238 0.312270772 0.145104941 0.067806648 0.245834987 0.190458357 0.145583467 0.963115509
# Graph Descriptor
# 63
# 4
# 0 0 0 0 
# 11
# 0 9 0
# 0 10 0
# 0 0 1
# 0 9 2
# 1 9 1
# 1 9 3
# 1 10 3
# 2 18 2
# 2 25 2
# 3 18 3
# 3 23 3