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119_4_511960 Dupes Run TOTOPOL

Structure Data

Name

119_4_511960

Type Code

n/a

Spacegroup

119

I -4 m 2

Energy (eV/TO₂)

0.19

FD (T/1000 Å³)

22.633

UC volume (Å³)

2827.658

avg. TD₁₀

947

Lattice Parameters

11.446

21.583

90.000

Topological Data

CS and VS

CS T1	1 4 10 21 37 60 89 121 157 199 247 299 355 417 485 557
VS T1	4.6.4.6.6.12_{48}

Topological Spheres data

D_i	D_f	D_sf
3.23	2.84	1.13

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_119_4_511960_bgbmin.cif
# energy = 0.190445
#FD = 22.63 T-atoms/1000 Angstroms^3

_cell_length_a           11.4461
_cell_length_b           11.4461
_cell_length_c           21.5830
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I -4 m 2'
_symmetry_Int_Tables_number 119

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.19155 0.11862 0.06247
O O_11_1 0.27576 0.00000 0.06242
O O_11_2 0.11347 0.11347 0.00000
O O_12_1 0.25000 0.25000 0.06232
O O_13_1 0.11360 0.11341 0.12493
Si Si2 0.30846 0.38138 0.06247
O O_22_1 0.22425 0.50000 0.06243
O O_22_2 0.38652 0.38652 0.00000
O O_24_1 0.38641 0.38659 0.12493
Si Si3 0.11895 0.19229 0.18695
O O_33_1 0.00000 0.27620 0.18699
O O_34_1 0.25000 0.25000 0.18648
O O_34_2 0.38388 0.38388 0.25000
Si Si4 0.38106 0.30771 0.18695
O O_44_1 0.50000 0.22379 0.18699

_iza_sc_Energy_eV_TO2 = 0.190445

_iza_sc_FrameworkDensity = 22.633427

_iza_sc_avgTD10 = 946.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 60 89 121 157 199 247 299 355 417 485 557 
1 4 10 21 37 60 89 121 157 199 247 299 355 417 485 557 
1 4 10 21 37 60 89 121 157 199 247 299 355 417 485 557 
1 4 10 21 37 60 89 121 157 199 247 299 355 417 485 557

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12_{48}
4.6.4.6.6.12_{48}
4.6.4.6.6.12_{48}
4.6.4.6.6.12_{48}

#MMJT_TO_anneal_parms 39 11.446136482 21.583000179 0.191546285 0.118615421 0.062467545 0.308456614 0.381375585 0.062471010 0.118948745 0.192288425 0.186949268 0.381059054 0.307710577 0.186945956 0.275763726 0.062422696 0.113470636 0.249998549 0.249995449 0.062317686 0.113603298 0.113411441 0.124931823 0.224247887 0.062426433 0.386523606 0.386410234 0.386587718 0.124928977 0.276197975 0.186992456 0.249999783 0.250004936 0.186477134 0.383884746 0.383881485 0.249999086 0.223791687 0.186990081 0.190445334
# Graph Descriptor
# 119
# 4
# 0 0 0 0 
# 11
# 0 13 0
# 0 17 0
# 0 0 1
# 0 0 2
# 1 14 1
# 1 17 1
# 1 0 3
# 2 15 2
# 2 0 3
# 2 26 3
# 3 16 3