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131_4_130793 Dupes Run TOTOPOL

Structure Data

Name

131_4_130793

Type Code

n/a

Spacegroup

131

P 42/m m c

Energy (eV/TO₂)

0.60

FD (T/1000 Å³)

25.748

UC volume (Å³)

2485.679

avg. TD₁₀

958

Lattice Parameters

12.901

14.934

90.000

Topological Data

CS and VS

CS T1	1 4 10 22 40 63 92 123 156 198 248 302 359 417 480 553
VS T1	4.4.6.6_{2}.6_{2}.8
CS T2	1 4 11 23 39 60 87 122 162 202 246 296 353 420 489 556
VS T2	4.6.6_{2}.8_{4}.6_{3}.8_{3}

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_4_130793_bgbmin.cif
# energy = 0.604423
#FD = 25.75 T-atoms/1000 Angstroms^3

_cell_length_a           12.9012
_cell_length_b           12.9012
_cell_length_c           14.9343
_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 0.19312 0.12107 0.15113
O O_11_1 0.14324 0.14324 0.25000
O O_11_2 0.16675 0.00000 0.11988
O O_12_1 0.13746 0.21014 0.09169
O O_13_1 0.32039 0.14568 0.13726
Si Si2 0.12041 0.33789 0.09302
O O_22_1 0.16591 0.38835 0.00000
O O_22_2 0.00000 0.35625 0.08785
O O_24_1 0.15194 0.39836 0.18720
Si Si3 0.37170 0.26134 0.10264
O O_33_1 0.33399 0.27437 0.00000
O O_33_2 0.50000 0.25225 0.09452
O O_34_1 0.32503 0.36565 0.15892
Si Si4 0.39550 0.25470 0.25000
O O_44_1 0.28189 0.28189 0.25000
O O_44_2 0.50000 0.32612 0.24575

_iza_sc_Energy_eV_TO2 = 0.604423

_iza_sc_FrameworkDensity = 25.747699

_iza_sc_avgTD10 = 957.000

loop_
_iza_sc_CoordinationSequence
1 4 11 23 39 60 87 122 162 202 246 296 353 420 489 556 
1 4 10 22 40 63 92 123 156 198 248 302 359 417 480 553 
1 4 10 22 40 63 92 123 156 198 248 302 359 417 480 553 
1 4 11 23 39 60 87 122 162 202 246 296 353 420 489 556

loop_
_iza_sc_VertexSymbols
4.6.6_{2}.8_{4}.6_{3}.8_{3}
4.4.6.6_{2}.6_{2}.8
4.4.6.6_{2}.6_{2}.8
4.6.6_{2}.8_{4}.6_{3}.8_{3}

#MMJT_TO_anneal_parms 40 12.901161452 14.934267906 0.193117774 0.121073137 0.151127903 0.120406893 0.337886394 0.093015239 0.371699939 0.261344339 0.102638105 0.395499596 0.254704574 0.249997244 0.143244534 0.166754292 0.119879924 0.137455376 0.210140398 0.091690841 0.320387651 0.145677758 0.137259403 0.165907124 0.388353191 0.356246817 0.087851498 0.151941550 0.398359108 0.187203886 0.333993394 0.274366458 0.252247579 0.094518312 0.325032228 0.365653534 0.158920188 0.281894554 0.326120800 0.245749471 0.604422635
# Graph Descriptor
# 131
# 4
# 0 0 0 0 
# 12
# 0 9 0
# 0 23 0
# 0 0 1
# 0 0 2
# 1 18 1
# 1 25 1
# 1 9 3
# 2 18 2
# 2 26 2
# 2 9 3
# 3 9 3
# 3 26 3