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51_4_3558135 Dupes Run TOTOPOL

Structure Data

Name

51_4_3558135

Type Code

n/a

Spacegroup

P m m a

Energy (eV/TO₂)

0.88

FD (T/1000 Å³)

33.333

UC volume (Å³)

960.022

avg. TD₁₀

1048

Lattice Parameters

23.973

11.936

3.355

90.000

Topological Data

CS and VS

CS T1	1 4 9 18 34 57 86 124 178 248 321 392 479 591 702 798
VS T1	4.8.4.8.4.0
CS T2	1 4 9 18 35 60 88 120 165 222 283 353 444 548 643 744
VS T2	4.4.4.8.9.12
CS T3	1 4 9 18 35 59 92 136 179 228 303 389 464 547 664 788
VS T3	4.4.4.9_{3}.8.9
CS T4	1 4 9 18 34 56 83 122 177 237 297 373 471 568 654 760
VS T4	4.4.4.9_{4}.8_{2}.12

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_51_4_3558135_bgbmin.cif
# energy = 0.875295
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           23.9734
_cell_length_b           11.9360
_cell_length_c           3.3550
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P m m a'
_symmetry_Int_Tables_number 51

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18686 0.35471 0.76001
O O_11_1 0.16307 0.38432 1.25950
O O_11_2 0.25000 0.39436 0.76301
O O_12_1 0.19189 0.22290 0.73572
Si Si2 0.18938 0.11306 0.00087
O O_22_1 0.18889 0.00000 -0.25942
O O_22_2 0.25000 0.10936 0.23763
O O_23_1 0.12484 0.11718 0.18201
Si Si3 0.06789 0.12485 0.88562
O O_33_1 0.00000 0.13493 1.00000
O O_33_2 0.06723 0.00000 0.65843
O O_34_1 0.08152 0.25410 0.68849
Si Si4 0.04992 0.37660 0.71799
O O_44_1 0.00000 0.33095 0.50000
O O_44_2 0.00000 0.39414 1.00000
O O_44_3 0.07386 0.50000 0.55215

_iza_sc_Energy_eV_TO2 = 0.875295

_iza_sc_FrameworkDensity = 33.332779

_iza_sc_avgTD10 = 1046.750

loop_
_iza_sc_CoordinationSequence
1 4 9 18 34 57 86 124 178 248 321 392 479 591 702 798 
1 4 9 18 34 56 83 122 177 237 297 373 471 568 654 760 
1 4 9 18 35 59 92 136 179 228 303 389 464 547 664 788 
1 4 9 18 35 60 88 120 165 222 283 353 444 548 643 744

loop_
_iza_sc_VertexSymbols
4.8.4.8.4.0
4.4.4.9_{4}.8_{2}.12
4.4.4.9_{3}.8.9
4.4.4.8.9.12

#MMJT_TO_anneal_parms 40 23.973426804 11.936020903 3.354970951 0.186855329 0.354710411 0.760013855 0.189375053 0.113058885 0.000870543 0.067887100 0.124853253 0.885617591 0.049918100 0.376595328 0.717993839 0.163071991 0.384318220 1.259496857 0.394356266 0.763009503 0.191892547 0.222904664 0.735720023 0.188890664 -0.259418444 0.109363182 0.237633028 0.124840116 0.117184163 0.182008809 0.134929685 0.067227839 0.658429520 0.081524950 0.254100530 0.688492889 0.330948916 0.394144014 0.073855239 0.552147969 0.875295474
# Graph Descriptor
# 51
# 4
# 0 0 0 0 
# 12
# 0 1 0
# 0 24 0
# 0 1 1
# 1 18 1
# 1 24 1
# 1 2 2
# 2 11 2
# 2 18 2
# 2 0 3
# 3 10 3
# 3 11 3
# 3 21 3