Viewer

63_4_20489152 Dupes Run TOTOPOL

Structure Data

Name

63_4_20489152

Type Code

n/a

Spacegroup

C m c m

Energy (eV/TO₂)

0.35

FD (T/1000 Å³)

26.931

UC volume (Å³)

2376.490

avg. TD₁₀

880

Lattice Parameters

13.268

11.199

15.994

90.000

Topological Data

CS and VS

CS T1	1 4 10 22 40 58 76 105 149 197 237 270 311 374 456 534
VS T1	4.6.4.6_{2}.8.10_{2}
CS T2	1 4 11 22 35 56 85 116 147 179 222 276 336 393 444 504
VS T2	4.6_{2}.6.8_{2}.6_{2}.8_{2}
CS T3	1 4 9 18 33 56 87 116 140 173 224 287 345 387 427 490
VS T3	4.4.4.6_{2}.6.8
CS T4	1 4 10 20 36 60 85 111 144 181 227 280 332 385 441 506
VS T4	4.6.4.6_{2}.6.8

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 1.014

data_63_4_20489152_bgbmin.cif
# energy = 0.345953
#FD = 26.93 T-atoms/1000 Angstroms^3

_cell_length_a           13.2676
_cell_length_b           11.1994
_cell_length_c           15.9937
_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 0.11895 0.00000 0.08100
O O_11_1 0.31411 0.50000 0.00000
O O_11_2 0.00000 0.05263 0.09093
O O_12_1 0.39954 0.36211 0.04851
O O_13_1 0.19320 -0.03124 0.15958
Si Si2 0.11158 0.26855 0.00000
O O_22_1 0.00000 0.31407 0.02590
O O_23_1 0.18786 0.28418 0.08230
O O_24_1 0.34529 0.14534 0.07383
Si Si3 0.20415 0.38130 0.16131
O O_33_1 0.19994 0.31259 0.25000
O O_34_1 0.39482 -0.03586 0.16043
Si Si4 0.39034 0.10664 0.16373
O O_44_1 0.33086 0.14388 0.25000
O O_44_2 0.50000 0.16358 0.16751

_iza_sc_Energy_eV_TO2 = 0.345953

_iza_sc_FrameworkDensity = 26.930504

_iza_sc_avgTD10 = 879.250

loop_
_iza_sc_CoordinationSequence
1 4 10 22 40 58 76 105 149 197 237 270 311 374 456 534 
1 4 10 20 36 60 85 111 144 181 227 280 332 385 441 506 
1 4 11 22 35 56 85 116 147 179 222 276 336 393 444 504 
1 4 9 18 33 56 87 116 140 173 224 287 345 387 427 490

loop_
_iza_sc_VertexSymbols
4.6.4.6_{2}.8.10_{2}
4.6.4.6_{2}.6.8
4.6_{2}.6.8_{2}.6_{2}.8_{2}
4.4.4.6_{2}.6.8

#MMJT_TO_anneal_parms 41 13.267553208 11.199420066 15.993706429 0.118950573 0.000000064 0.081003831 0.111575029 0.268547038 0.000003159 0.204148367 0.381304226 0.161311893 0.390339759 0.106641438 0.163728032 0.314113990 0.052627287 0.090929778 0.399542434 0.362112643 0.048512405 0.193199450 -0.031244834 0.159575799 0.314070737 0.025902949 0.187855798 0.284184018 0.082299681 0.345286454 0.145339939 0.073831782 0.199937626 0.312587903 0.394816472 -0.035861833 0.160426057 0.330858674 0.143878495 0.163577113 0.167513084 0.345952633
# Graph Descriptor
# 63
# 4
# 0 0 0 0 
# 11
# 0 9 0
# 0 23 0
# 0 9 1
# 0 26 2
# 1 23 1
# 1 0 2
# 1 17 3
# 2 18 2
# 2 25 3
# 3 18 3
# 3 24 3