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103_3_3635689 Dupes Run TOTOPOL

Structure Data

Name

103_3_3635689

Type Code

n/a

Spacegroup

103

P 4 c c

Energy (eV/TO₂)

0.95

FD (T/1000 Å³)

31.621

UC volume (Å³)

758.982

avg. TD₁₀

1303

Lattice Parameters

11.825

5.428

90.000

Topological Data

CS and VS

CS T1	1 4 12 28 50 82 125 171 221 276 338 413 496 581 669 767
VS T1	6.6_{2}.6.6_{2}.6_{2}.8_{2}
CS T2	1 4 12 28 53 84 115 154 213 284 342 392 475 588 685 756
VS T2	6.6.6.6.6_{2}.6_{2}

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_3635689_bgbmin.cif
# energy = 0.949521
#FD = 31.62 T-atoms/1000 Angstroms^3

_cell_length_a           11.8254
_cell_length_b           11.8254
_cell_length_c           5.4275
_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 0.20237 0.08660 0.00000
O O_11_1 0.16389 0.00001 0.25003
O O_12_1 0.15981 0.22948 0.00016
O O_13_1 0.32958 0.17303 -0.00011
Si Si2 0.07105 0.34834 0.00027
O O_22_1 -0.00007 0.37783 0.25020
O O_23_1 0.54721 0.14918 0.00027
Si Si3 0.45919 0.24518 0.00009
O O_33_1 0.50005 0.31207 -0.24988

_iza_sc_Energy_eV_TO2 = 0.949521

_iza_sc_FrameworkDensity = 31.621498

_iza_sc_avgTD10 = 1302.000

loop_
_iza_sc_CoordinationSequence
1 4 12 28 50 82 125 171 221 276 338 413 496 581 669 767 
1 4 12 28 50 82 125 171 221 276 338 413 496 581 669 767 
1 4 12 28 53 84 115 154 213 284 342 392 475 588 685 756

loop_
_iza_sc_VertexSymbols
6.6_{2}.6.6_{2}.6_{2}.8_{2}
6.6_{2}.6.6_{2}.6_{2}.8_{2}
6.6.6.6.6_{2}.6_{2}

#MMJT_TO_anneal_parms 28 11.825398296 5.427467721 0.202371181 0.086604216 0.071051520 0.348343342 0.000269228 0.459191590 0.245175347 0.000085284 0.163889008 0.000014171 0.250034966 0.159814160 0.229478104 0.000162330 0.329575355 0.173029963 -0.000105837 -0.000067447 0.377833397 0.250201946 0.547213534 0.149177150 0.000270433 0.500054393 0.312073855 -0.249883734 0.949520686
# Graph Descriptor
# 103
# 3
# 0 0 0 
# 6
# 0 9 0
# 0 0 1
# 0 0 2
# 1 13 1
# 1 8 2
# 2 15 2