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103_3_3668090 Dupes Run TOTOPOL

Structure Data

Name

103_3_3668090

Type Code

n/a

Spacegroup

103

P 4 c c

Energy (eV/TO₂)

0.18

FD (T/1000 Å³)

29.212

UC volume (Å³)

821.582

avg. TD₁₀

1260

Lattice Parameters

12.172

5.546

90.000

Topological Data

CS and VS

CS T1	1 4 8 20 40 77 94 144 216 294 348 402 484 620 750 828
VS T1	3.3.7_{2}.7_{2}.10_{3}.0
CS T2	1 4 12 28 41 73 111 168 216 276 334 427 534 615 694 800
VS T2	6.6.6.6.7_{2}.8
CS T3	1 4 10 24 47 71 107 155 224 283 342 418 512 628 718 813
VS T3	3.6_{2}.7.7.7.7

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_103_3_3668090_bgbmin.cif
# energy = 0.178863
#FD = 29.21 T-atoms/1000 Angstroms^3

_cell_length_a           12.1717
_cell_length_b           12.1717
_cell_length_c           5.5456
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4 c c'
_symmetry_Int_Tables_number 103

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.20252 0.05033 0.00000
O O_11_1 0.15151 0.00011 0.25007
O O_12_1 0.19826 0.19095 -0.00022
O O_12_2 0.32168 -0.00888 0.00102
Si Si2 0.14459 0.32131 0.00228
O O_23_1 0.18660 0.38970 0.23708
O O_23_2 0.18661 0.60825 0.27132
Si Si3 0.26326 0.49929 0.25344
O O_33_1 0.33451 0.49306 0.50347

_iza_sc_Energy_eV_TO2 = 0.178863

_iza_sc_FrameworkDensity = 29.212100

_iza_sc_avgTD10 = 1259.333

loop_
_iza_sc_CoordinationSequence
1 4 12 28 41 73 111 168 216 276 334 427 534 615 694 800 
1 4 10 24 47 71 107 155 224 283 342 418 512 628 718 813 
1 4 8 20 40 77 94 144 216 294 348 402 484 620 750 828

loop_
_iza_sc_VertexSymbols
6.6.6.6.7_{2}.8
3.6_{2}.7.7.7.7
3.3.7_{2}.7_{2}.10_{3}.0

#MMJT_TO_anneal_parms 28 12.171714985 5.545553781 0.202522009 0.050334332 0.144585763 0.321305198 0.002281387 0.263258301 0.499290533 0.253435905 0.151514139 0.000109530 0.250066950 0.198259229 0.190946854 -0.000224382 0.321682202 -0.008884774 0.001024113 0.186599225 0.389699413 0.237078856 0.186612563 0.608248796 0.271322871 0.334514778 0.493058153 0.503473944 0.178863020
# Graph Descriptor
# 103
# 3
# 0 0 0 
# 6
# 0 9 0
# 0 0 1
# 0 7 1
# 1 0 2
# 1 12 2
# 2 11 2