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63_4_18968537 Dupes Run TOTOPOL

Structure Data

Name

63_4_18968537

Type Code

n/a

Spacegroup

C m c m

Energy (eV/TO₂)

0.99

FD (T/1000 Å³)

27.585

UC volume (Å³)

2320.076

avg. TD₁₀

868

Lattice Parameters

15.578

8.999

16.550

90.000

Topological Data

CS and VS

CS T1	1 4 10 21 37 57 81 110 143 180 223 269 319 375 435 499
VS T1	4.6.4.6.6.8_{3}

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_63_4_18968537_bgbmin.cif
# energy = 0.987299
#FD = 27.59 T-atoms/1000 Angstroms^3

_cell_length_a           15.5777
_cell_length_b           8.9993
_cell_length_c           16.5497
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C m c m'
_symmetry_Int_Tables_number 63

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.10305 0.11074 0.00001
O O_11_1 0.32377 0.50000 0.00000
O O_11_2 0.00000 0.12150 0.02656
O O_12_1 0.14963 0.24477 0.00431
O O_13_1 0.10780 -0.03380 0.09721
Si Si2 0.09500 0.37515 0.00000
O O_22_1 0.33879 0.00000 0.00000
O O_22_2 0.00000 0.38604 0.04525
O O_24_1 0.08680 0.39428 -0.09853
Si Si3 0.15226 0.10840 0.15794
O O_33_1 0.12156 0.07074 0.25000
O O_34_1 0.25573 0.06696 0.15628
O O_34_2 0.36192 -0.19557 0.15182
Si Si4 0.35525 0.00019 0.16080
O O_44_1 0.39055 0.03817 0.25000

_iza_sc_Energy_eV_TO2 = 0.987299

_iza_sc_FrameworkDensity = 27.585149

_iza_sc_avgTD10 = 867.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 57 81 110 143 180 223 269 319 375 435 499 
1 4 10 21 37 57 81 110 143 180 223 269 319 375 435 499 
1 4 10 21 37 57 81 110 143 180 223 269 319 375 435 499 
1 4 10 21 37 57 81 110 143 180 223 269 319 375 435 499

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{3}
4.6.4.6.6.8_{3}
4.6.4.6.6.8_{3}
4.6.4.6.6.8_{3}

#MMJT_TO_anneal_parms 40 15.577690977 8.999332691 16.549742835 0.103045801 0.110737357 0.000007093 0.094998191 0.375146176 0.000001576 0.152264555 0.108401530 0.157936236 0.355248472 0.000194074 0.160804379 0.323765769 0.121498836 0.026558565 0.149628296 0.244767340 0.004314647 0.107800303 -0.033796682 0.097206214 0.338787608 0.386038785 0.045248087 0.086800308 0.394282682 -0.098533676 0.121555890 0.070736446 0.255728271 0.066958735 0.156277754 0.361917446 -0.195573644 0.151819011 0.390547707 0.038166458 0.987298689
# Graph Descriptor
# 63
# 4
# 0 0 0 0 
# 11
# 0 9 0
# 0 23 0
# 0 0 1
# 0 9 2
# 1 10 1
# 1 23 1
# 1 17 3
# 2 18 2
# 2 0 3
# 2 25 3
# 3 18 3