Viewer

119_4_558683 Dupes Run TOTOPOL

Structure Data

Name

119_4_558683

Type Code

n/a

Spacegroup

119

I -4 m 2

Energy (eV/TO₂)

0.06

FD (T/1000 Å³)

20.172

UC volume (Å³)

3172.669

avg. TD₁₀

831

Lattice Parameters

15.144

13.834

90.000

Topological Data

CS and VS

CS T1	1 4 10 21 35 52 77 108 142 178 212 250 304 369 431 487
VS T1	4.6_{2}.4.8.6_{2}.8_{2}
CS T2	1 4 9 18 34 57 81 102 128 167 219 276 320 349 392 469
VS T2	4.4.4.8_{3}.8.8_{2}

Topological Spheres data

D_i	D_f	D_sf
6.41	2.77	2.39

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_119_4_558683_bgbmin.cif
# energy = 0.057081
#FD = 20.17 T-atoms/1000 Angstroms^3

_cell_length_a           15.1442
_cell_length_b           15.1442
_cell_length_c           13.8335
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I -4 m 2'
_symmetry_Int_Tables_number 119

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.26429 0.09271 0.00000
O O_11_1 0.31723 0.00000 -0.01137
O O_12_1 0.23811 0.10507 0.11179
O O_12_2 0.17671 0.08851 -0.06971
O O_13_1 0.32539 0.17379 -0.03690
Si Si2 0.13511 0.10081 0.13627
O O_22_1 0.09912 0.00000 0.11431
O O_24_1 0.12268 0.12454 0.24925
Si Si3 0.23482 0.40883 0.00774
O O_33_1 0.18071 0.50000 0.02389
O O_34_1 0.32474 0.41210 0.07364
O O_34_2 0.40164 0.26276 0.10567
Si Si4 0.40136 0.36566 0.13809
O O_44_1 0.50000 0.40649 0.11782

_iza_sc_Energy_eV_TO2 = 0.057081

_iza_sc_FrameworkDensity = 20.172259

_iza_sc_avgTD10 = 830.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 35 52 77 108 142 178 212 250 304 369 431 487 
1 4 9 18 34 57 81 102 128 167 219 276 320 349 392 469 
1 4 10 21 35 52 77 108 142 178 212 250 304 369 431 487 
1 4 9 18 34 57 81 102 128 167 219 276 320 349 392 469

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.8.6_{2}.8_{2}
4.4.4.8_{3}.8.8_{2}
4.6_{2}.4.8.6_{2}.8_{2}
4.4.4.8_{3}.8.8_{2}

#MMJT_TO_anneal_parms 40 15.144208358 13.833506662 0.264291453 0.092711756 0.000000002 0.135107623 0.100810707 0.136271160 0.234815895 0.408831471 0.007740551 0.401355064 0.365659224 0.138092970 0.317233693 -0.011368678 0.238114482 0.105068376 0.111789219 0.176705342 0.088510573 -0.069709765 0.325389492 0.173789742 -0.036900761 0.099121161 0.114306178 0.122682168 0.124535910 0.249252102 0.180709876 0.023892676 0.324741645 0.412101187 0.073640901 0.401636831 0.262759742 0.105668419 0.406490143 0.117821906 0.057080722
# Graph Descriptor
# 119
# 4
# 0 0 0 0 
# 10
# 0 13 0
# 0 0 1
# 0 17 1
# 0 17 2
# 1 13 1
# 1 26 3
# 2 14 2
# 2 0 3
# 2 17 3
# 3 16 3