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63_4_18910342 Dupes Run TOTOPOL

Structure Data

Name

63_4_18910342

Type Code

n/a

Spacegroup

C m c m

Energy (eV/TO₂)

0.44

FD (T/1000 Å³)

27.759

UC volume (Å³)

2305.545

avg. TD₁₀

1048

Lattice Parameters

16.138

8.625

16.564

90.000

Topological Data

CS and VS

CS T1	1 4 11 23 42 70 100 129 170 223 276 328 391 463 536 614
VS T1	4.6.5.6_{3}.6.6_{3}
CS T2	1 4 11 23 41 68 100 132 170 219 276 329 388 462 534 608
VS T2	4.6.5.6.5.6_{2}
CS T3	1 4 12 27 44 65 97 139 180 216 268 339 402 453 523 621
VS T3	5.8_{4}.6.8_{4}.6_{2}.8_{4}
CS T4	1 4 11 23 41 68 99 132 169 220 274 328 390 464 539 606
VS T4	4.6.5.6.6.6

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_18910342_bgbmin.cif
# energy = 0.438886
#FD = 27.76 T-atoms/1000 Angstroms^3

_cell_length_a           16.1381
_cell_length_b           8.6252
_cell_length_c           16.5635
_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 0.08703 0.12833 0.07321
O O_11_1 0.39468 0.50000 0.00000
O O_11_2 0.00000 0.21842 0.06229
O O_12_1 0.08218 0.04350 0.15172
O O_13_1 0.16206 0.24048 0.10815
Si Si2 0.17853 0.00001 0.16249
O O_22_1 0.21762 0.04523 0.25000
O O_23_1 0.24551 -0.01483 0.08724
O O_24_1 0.15579 -0.19019 0.16038
Si Si3 0.16301 0.40347 0.07587
O O_34_1 0.13605 0.34228 -0.01379
O O_34_2 0.09703 0.51005 0.12809
Si Si4 0.40322 0.19184 0.10236
O O_44_1 0.50000 0.25090 0.09822

_iza_sc_Energy_eV_TO2 = 0.438886

_iza_sc_FrameworkDensity = 27.759065

_iza_sc_avgTD10 = 1047.250

loop_
_iza_sc_CoordinationSequence
1 4 11 23 41 68 100 132 170 219 276 329 388 462 534 608 
1 4 12 27 44 65 97 139 180 216 268 339 402 453 523 621 
1 4 11 23 41 68 99 132 169 220 274 328 390 464 539 606 
1 4 11 23 42 70 100 129 170 223 276 328 391 463 536 614

loop_
_iza_sc_VertexSymbols
4.6.5.6.5.6_{2}
5.8_{4}.6.8_{4}.6_{2}.8_{4}
4.6.5.6.6.6
4.6.5.6_{3}.6.6_{3}

#MMJT_TO_anneal_parms 40 16.138056211 8.625240452 16.563522632 0.087027055 0.128327818 0.073210966 0.178534604 0.000008483 0.162494787 0.163005303 0.403469836 0.075866446 0.403217605 0.191836027 0.102358155 0.394676041 0.218416498 0.062287075 0.082183671 0.043501417 0.151721556 0.162059502 0.240483935 0.108150447 0.217621388 0.045227401 0.245512078 -0.014829232 0.087241819 0.155793756 -0.190187472 0.160376195 0.136052829 0.342276142 -0.013788359 0.097032799 0.510052880 0.128089514 0.250904747 0.098220600 0.438885939
# Graph Descriptor
# 63
# 4
# 0 0 0 0 
# 10
# 0 9 0
# 0 23 0
# 0 0 1
# 0 0 2
# 1 18 1
# 1 26 2
# 1 26 3
# 2 17 3
# 2 25 3
# 3 24 3