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131_5_23781126 Dupes Run TOTOPOL

Structure Data

Name

131_5_23781126

Type Code

n/a

Spacegroup

131

P 42/m m c

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

28.950

UC volume (Å³)

2487.004

avg. TD₁₀

926

Lattice Parameters

11.525

18.724

90.000

Topological Data

CS and VS

CS T1	1 4 9 19 35 54 78 111 157 214 276 345 420 497 580 674
VS T1	4.4.4.7.8.12
CS T2	1 4 10 20 32 53 85 120 159 213 286 361 427 499 593 696
VS T2	4.4.6.8.7.8_{2}
CS T3	1 4 9 18 35 59 84 118 172 232 286 349 434 525 605 690
VS T3	4.4.4.6.8.12_{7}
CS T4	1 4 9 17 27 37 51 79 125 180 237 298 370 459 551 631
VS T4	4.6.4.8.4.8
CS T5	1 4 9 17 28 41 60 93 139 187 241 317 401 469 543 647
VS T5	4.4.4.7.6.6

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_131_5_23781126_bgbmin.cif
# energy = 0.999993
#FD = 28.95 T-atoms/1000 Angstroms^3

_cell_length_a           11.5251
_cell_length_b           11.5251
_cell_length_c           18.7235
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42/m m c'
_symmetry_Int_Tables_number 131

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.37353 0.18835 0.25000
O O_11_1 0.32558 0.32558 0.25000
O O_11_2 0.50000 0.16960 0.20900
O O_12_1 0.26319 0.11520 0.22744
O O_13_1 0.39006 0.12784 0.33309
Si Si2 0.18790 0.12260 0.15926
O O_22_1 0.11836 0.00000 0.13865
O O_23_1 0.17925 0.24690 0.11417
O O_24_1 0.28811 0.10723 0.12445
Si Si3 0.17992 0.38331 0.08413
O O_33_1 0.11753 0.38438 0.00000
O O_33_2 0.26840 0.50000 0.09209
Si Si4 0.34679 0.13298 0.06388
O O_44_1 0.25590 0.14362 0.00000
O O_44_2 0.39860 0.00000 0.06660
O O_45_1 0.40009 0.26500 0.08989
Si Si5 0.50000 0.36221 0.08067
O O_55_1 0.50000 0.50000 0.11980
O O_55_2 0.50000 0.39016 0.00000

_iza_sc_Energy_eV_TO2 = 0.999993

_iza_sc_FrameworkDensity = 28.950401

_iza_sc_avgTD10 = 925.000

loop_
_iza_sc_CoordinationSequence
1 4 9 19 35 54 78 111 157 214 276 345 420 497 580 674 
1 4 10 20 32 53 85 120 159 213 286 361 427 499 593 696 
1 4 9 18 35 59 84 118 172 232 286 349 434 525 605 690 
1 4 9 17 28 41 60 93 139 187 241 317 401 469 543 647 
1 4 9 17 27 37 51 79 125 180 237 298 370 459 551 631

loop_
_iza_sc_VertexSymbols
4.4.4.7.8.12
4.4.6.8.7.8_{2}
4.4.4.6.8.12_{7}
4.4.4.7.6.6
4.6.4.8.4.8

#MMJT_TO_anneal_parms 46 11.525109907 18.723531131 0.373525582 0.188345420 0.249998309 0.187901103 0.122595416 0.159262979 0.179916242 0.383311373 0.084129654 0.346794313 0.132982365 0.063880689 0.362208091 0.080673000 0.325578759 0.169604434 0.209001727 0.263186350 0.115195471 0.227443220 0.390055489 0.127844808 0.333088020 0.118359688 0.138645712 0.179253449 0.246904027 0.114169153 0.288110513 0.107232470 0.124448173 0.117528669 0.384377424 0.268399501 0.092086031 0.255901164 0.143624684 0.398597191 0.066599232 0.400086731 0.264996440 0.089888171 0.119798319 0.390163769 0.999992892
# Graph Descriptor
# 131
# 5
# 0 0 0 0 20 
# 14
# 0 9 0
# 0 26 0
# 0 0 1
# 0 9 2
# 1 23 1
# 1 0 2
# 1 0 3
# 2 18 2
# 2 24 2
# 3 18 3
# 3 23 3
# 3 0 4
# 4 4 4
# 4 6 4