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63_4_19076288 Dupes Run TOTOPOL

Structure Data

Name

63_4_19076288

Type Code

n/a

Spacegroup

C m c m

Energy (eV/TO₂)

0.75

FD (T/1000 Å³)

23.458

UC volume (Å³)

2728.253

avg. TD₁₀

870

Lattice Parameters

10.261

10.894

24.407

90.000

Topological Data

CS and VS

CS T1	1 4 10 22 39 56 77 107 142 182 229 274 317 374 443 511
VS T1	4.5.4.8_{2}.8.8_{2}
CS T2	1 4 10 21 36 57 83 110 143 183 223 270 326 381 440 504
VS T2	4.5.4.6.8.8_{2}
CS T3	1 4 10 21 37 57 83 111 144 182 221 271 328 384 440 503
VS T3	4.5.4.8_{2}.6.8
CS T4	1 4 10 19 33 55 83 116 145 176 222 273 325 383 442 499
VS T4	4.5.4.6.5.8

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_19076288_bgbmin.cif
# energy = 0.752247
#FD = 23.46 T-atoms/1000 Angstroms^3

_cell_length_a           10.2611
_cell_length_b           10.8939
_cell_length_c           24.4066
_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 0.15107 0.13578 0.00205
O O_11_1 0.38213 0.50000 0.00000
O O_11_2 0.00000 0.19015 0.00273
O O_12_1 0.24397 0.16945 0.05804
O O_13_1 0.27755 0.57948 -0.05254
Si Si2 0.36635 0.20835 0.10203
O O_22_1 0.50000 0.16003 0.07513
O O_23_1 0.12504 -0.14391 0.11433
O O_24_1 0.13239 0.64111 0.16202
Si Si3 0.15456 0.00000 0.10354
O O_33_1 0.00000 0.04851 0.10174
O O_34_1 0.22683 -0.01968 0.16123
Si Si4 0.12997 0.49999 0.18405
O O_44_1 0.13186 0.49569 0.25000
O O_44_2 0.00000 0.42882 0.15906

_iza_sc_Energy_eV_TO2 = 0.752247

_iza_sc_FrameworkDensity = 23.458296

_iza_sc_avgTD10 = 868.750

loop_
_iza_sc_CoordinationSequence
1 4 10 19 33 55 83 116 145 176 222 273 325 383 442 499 
1 4 10 21 36 57 83 110 143 183 223 270 326 381 440 504 
1 4 10 21 37 57 83 111 144 182 221 271 328 384 440 503 
1 4 10 22 39 56 77 107 142 182 229 274 317 374 443 511

loop_
_iza_sc_VertexSymbols
4.5.4.6.5.8
4.5.4.6.8.8_{2}
4.5.4.8_{2}.6.8
4.5.4.8_{2}.8.8_{2}

#MMJT_TO_anneal_parms 41 10.261060563 10.893907124 24.406616909 0.151069427 0.135780072 0.002045982 0.366351831 0.208352333 0.102025566 0.154556757 0.000004050 0.103543296 0.129966296 0.499994992 0.184052301 0.382129933 0.190150911 0.002734413 0.243972425 0.169450220 0.058043743 0.277546111 0.579475276 -0.052542703 0.160028037 0.075129659 0.125036838 -0.143911237 0.114329064 0.132387455 0.641109641 0.162020335 0.048510410 0.101740801 0.226830658 -0.019677484 0.161234801 0.131856088 0.495694360 0.428821105 0.159058418 0.752246982
# Graph Descriptor
# 63
# 4
# 0 0 0 0 
# 11
# 0 9 0
# 0 23 0
# 0 0 1
# 0 9 2
# 1 24 1
# 1 25 2
# 1 26 3
# 2 23 2
# 2 26 3
# 3 18 3
# 3 23 3