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103_3_6296207 Dupes Run TOTOPOL

Structure Data

Name

103_3_6296207

Type Code

n/a

Spacegroup

103

P 4 c c

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

24.909

UC volume (Å³)

963.511

avg. TD₁₀

860

Lattice Parameters

12.451

6.215

90.000

Topological Data

CS and VS

CS T1	1 4 9 18 30 54 79 104 140 200 229 258 339 436 446 491
VS T1	3.6_{2}.4.7.6_{2}.20_{280}
CS T2	1 4 10 23 32 45 72 116 143 168 227 300 334 363 466 577
VS T2	3.7.7.7.16_{15}.16_{15}

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_6296207_bgbmin.cif
# energy = 0.996827
#FD = 24.91 T-atoms/1000 Angstroms^3

_cell_length_a           12.4508
_cell_length_b           12.4508
_cell_length_c           6.2153
_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 0.12802 0.21347 0.00000
O O_11_1 0.15023 0.15149 0.24881
O O_12_1 0.21834 0.32455 0.05534
O O_13_1 -0.00642 0.24903 -0.00800
Si Si2 0.14123 0.42205 0.00000
O O_23_1 0.03609 0.40690 0.12923
O O_23_2 0.44707 0.16011 -0.04980
O O_23_3 0.36340 0.13167 0.28020
Si Si3 0.36042 0.07296 0.06559

_iza_sc_Energy_eV_TO2 = 0.996827

_iza_sc_FrameworkDensity = 24.908786

_iza_sc_avgTD10 = 859.000

loop_
_iza_sc_CoordinationSequence
1 4 10 23 32 45 72 116 143 168 227 300 334 363 466 577 
1 4 9 18 30 54 79 104 140 200 229 258 339 436 446 491 
1 4 9 18 30 54 79 104 140 200 229 258 339 436 446 491

loop_
_iza_sc_VertexSymbols
3.7.7.7.16_{15}.16_{15}
3.6_{2}.4.7.6_{2}.20_{280}
3.6_{2}.4.7.6_{2}.20_{280}

#MMJT_TO_anneal_parms 28 12.450845985 6.215283841 0.128020808 0.213474926 0.141232273 0.422047357 0.000003050 0.360422423 0.072956079 0.065588990 0.150231341 0.151491732 0.248812177 0.218338452 0.324551185 0.055336223 -0.006417898 0.249027626 -0.008004412 0.036085919 0.406900823 0.129234856 0.447069738 0.160110834 -0.049795585 0.363400386 0.131670822 0.280195249 0.996827061
# Graph Descriptor
# 103
# 3
# 0 0 0 
# 6
# 0 25 0
# 0 0 1
# 0 5 2
# 1 5 2
# 1 8 2
# 1 26 2