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131_4_130436 Dupes Run TOTOPOL

Structure Data

Name

131_4_130436

Type Code

n/a

Spacegroup

131

P 42/m m c

Energy (eV/TO₂)

0.00

FD (T/1000 Å³)

22.221

UC volume (Å³)

2880.119

avg. TD₁₀

958

Lattice Parameters

12.767

17.670

90.000

Topological Data

CS and VS

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

Topological Spheres data

D_i	D_f	D_sf
4.16	1.83	1.64

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_131_4_130436_bgbmin.cif
# energy = 0.004095
#FD = 22.22 T-atoms/1000 Angstroms^3

_cell_length_a           12.7668
_cell_length_b           12.7668
_cell_length_c           17.6704
_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 0.18356 0.11973 0.16594
O O_11_1 0.16711 0.16711 0.25000
O O_11_2 0.14110 0.00000 0.16299
O O_12_1 0.11956 0.19110 0.10569
O O_13_1 0.30709 0.12232 0.14453
Si Si2 0.11856 0.31517 0.08539
O O_22_1 0.16164 0.33235 0.00000
O O_22_2 0.00000 0.35957 0.09164
O O_24_1 0.19296 0.37794 0.14444
Si Si3 0.38147 0.18513 0.08547
O O_33_1 0.33859 0.16810 0.00000
O O_33_2 0.50000 0.14066 0.09168
O O_34_1 0.38046 0.30920 0.10576
Si Si4 0.31640 0.38034 0.16605
O O_44_1 0.33252 0.33252 0.25000
O O_44_2 0.35905 0.50000 0.16339

_iza_sc_Energy_eV_TO2 = 0.004095

_iza_sc_FrameworkDensity = 22.221096

_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 12.766844405 17.670440067 0.183562539 0.119725339 0.165938020 0.118561498 0.315169055 0.085386930 0.381471685 0.185125880 0.085465953 0.316402813 0.380338358 0.166051812 0.167112108 0.141096593 0.162986466 0.119559331 0.191097878 0.105693355 0.307087904 0.122318609 0.144533947 0.161643768 0.332347342 0.359567907 0.091641642 0.192963925 0.377935254 0.144438208 0.338587526 0.168099798 0.140655703 0.091682689 0.380461493 0.309198098 0.105755803 0.332519518 0.359052421 0.163391971 0.004094724
# 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 0 3
# 2 18 2
# 2 26 2
# 2 0 3
# 3 9 3
# 3 24 3