Viewer

63_4_18908903 Dupes Run TOTOPOL

Structure Data

Name

63_4_18908903

Type Code

n/a

Spacegroup

C m c m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

20.251

UC volume (Å³)

3160.358

avg. TD₁₀

880

Lattice Parameters

14.477

14.816

14.734

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
5.40	2.59	1.34

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_63_4_18908903_bgbmin.cif
# energy = 0.011087
#FD = 20.25 T-atoms/1000 Angstroms^3

_cell_length_a           14.4772
_cell_length_b           14.8156
_cell_length_c           14.7344
_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 0.10368 0.08633 0.06262
O O_11_1 0.36950 0.50000 0.00000
O O_11_2 0.00000 0.07389 0.10276
O O_12_1 0.17729 0.09614 0.14515
O O_13_1 0.10825 0.17716 0.00278
Si Si2 0.28955 0.09930 0.14632
O O_22_1 0.32509 0.11577 0.25000
O O_23_1 0.17397 0.32077 -0.07975
O O_24_1 0.32704 0.00333 0.10914
Si Si3 0.10471 0.28617 0.00000
O O_33_1 0.00000 0.31725 -0.02394
O O_34_1 0.13537 0.32886 0.09604
Si Si4 0.10442 0.42361 0.14158
O O_44_1 0.10963 0.41369 0.25000
O O_44_2 0.00000 0.44867 0.11186

_iza_sc_Energy_eV_TO2 = 0.011087

_iza_sc_FrameworkDensity = 20.250984

_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 11 22 35 56 85 116 147 179 222 276 336 393 444 504 
1 4 10 20 36 60 85 111 144 181 227 280 332 385 441 506 
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_{2}.6.8_{2}.6_{2}.8_{2}
4.6.4.6_{2}.6.8
4.4.4.6_{2}.6.8

#MMJT_TO_anneal_parms 41 14.477164867 14.815569437 14.734383478 0.103684092 0.086325467 0.062622120 0.289545644 0.099303238 0.146315618 0.104711746 0.286171246 0.000000161 0.104420564 0.423613560 0.141581489 0.369502653 0.073888906 0.102759976 0.177294156 0.096136245 0.145146672 0.108245276 0.177156702 0.002784708 0.325086102 0.115769710 0.173966471 0.320774874 -0.079753780 0.327037729 0.003329179 0.109141209 0.317250458 -0.023936396 0.135372993 0.328857023 0.096042086 0.109627623 0.413689713 0.448666175 0.111857386 0.011087335
# Graph Descriptor
# 63
# 4
# 0 0 0 0 
# 11
# 0 9 0
# 0 23 0
# 0 0 1
# 0 0 2
# 1 18 1
# 1 17 2
# 1 26 3
# 2 23 2
# 2 0 3
# 3 18 3
# 3 23 3