Viewer

131_5_26654795 Dupes Run TOTOPOL

Structure Data

Name

131_5_26654795

Type Code

n/a

Spacegroup

131

P 42/m m c

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

21.942

UC volume (Å³)

2916.830

avg. TD₁₀

776

Lattice Parameters

16.493

10.723

90.000

Topological Data

CS and VS

CS T1	1 4 9 20 38 60 82 106 144 193 244 294 336 379 444 534
VS T1	3.4.8.8.8.8
CS T2	1 4 7 12 22 37 53 72 104 148 189 222 273 352 428 483
VS T2	3.4.4.8_{2}.4.10_{2}
CS T3	1 4 9 19 34 55 82 111 141 181 236 289 337 393 455 526
VS T3	3.4.8_{2}.10.10.10
CS T4	1 4 9 15 21 29 45 73 107 143 183 226 275 338 415 493
VS T4	3.4.8_{2}.10.8_{2}.10
CS T5	1 4 8 13 27 52 77 102 135 175 217 266 330 402 466 514
VS T5	4.4.4.10_{2}.4.16

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_131_5_26654795_bgbmin.cif
# energy = 0.999998
#FD = 21.94 T-atoms/1000 Angstroms^3

_cell_length_a           16.4933
_cell_length_b           16.4933
_cell_length_c           10.7225
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42/m m c'
_symmetry_Int_Tables_number 131

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18388 0.24141 0.12276
O O_11_1 0.21053 0.21053 0.25000
O O_11_2 0.23427 0.20963 0.00000
O O_12_1 0.22785 0.32747 0.18862
O O_14_1 0.10258 0.17639 0.15566
Si Si2 0.27578 0.41083 0.13655
O O_22_1 0.31899 0.40063 0.00000
O O_22_2 0.29555 0.50000 0.20992
O O_23_1 0.19421 0.42634 0.11250
Si Si3 0.10834 0.41471 0.12480
O O_33_1 0.07692 0.35981 0.00000
O O_33_2 0.07350 0.50000 0.11154
O O_35_1 0.41334 0.09299 0.22295
Si Si4 0.09537 0.09537 0.25000
O O_44_1 0.10104 0.00000 0.18791
Si Si5 0.50000 0.09064 0.14317
O O_55_1 0.50000 0.00000 0.11378
O O_55_2 0.50000 0.13286 0.00000

_iza_sc_Energy_eV_TO2 = 0.999998

_iza_sc_FrameworkDensity = 21.941629

_iza_sc_avgTD10 = 774.625

loop_
_iza_sc_CoordinationSequence
1 4 9 19 34 55 82 111 141 181 236 289 337 393 455 526 
1 4 8 13 27 52 77 102 135 175 217 266 330 402 466 514 
1 4 7 12 22 37 53 72 104 148 189 222 273 352 428 483 
1 4 9 20 38 60 82 106 144 193 244 294 336 379 444 534 
1 4 9 15 21 29 45 73 107 143 183 226 275 338 415 493

loop_
_iza_sc_VertexSymbols
3.4.8_{2}.10.10.10
4.4.4.10_{2}.4.16
3.4.4.8_{2}.4.10_{2}
3.4.8.8.8.8
3.4.8_{2}.10.8_{2}.10

#MMJT_TO_anneal_parms 41 16.493324500 10.722466666 0.183876531 0.241413481 0.122759852 0.275777160 0.410831258 0.136548870 0.108335403 0.414709503 0.124797604 0.095367586 0.090638177 0.143166027 0.210531915 0.234266459 0.209628500 0.227852960 0.327469293 0.188624092 0.102575061 0.176385102 0.155658031 0.318993842 0.400626272 0.295548770 0.209916531 0.194210044 0.426341673 0.112499761 0.076921053 0.359809241 0.073498005 0.111539866 0.413343582 0.092985625 0.222946771 0.101040115 0.187909176 0.113784095 0.132864986 0.999998352
# Graph Descriptor
# 131
# 5
# 0 0 0 9 20 
# 13
# 0 9 0
# 0 18 0
# 0 0 1
# 0 0 3
# 1 18 1
# 1 24 1
# 1 0 2
# 2 18 2
# 2 24 2
# 2 9 4
# 3 19 3
# 4 3 4
# 4 6 4