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63_4_18865671 Dupes Run TOTOPOL

Structure Data

Name

63_4_18865671

Type Code

ITE

Spacegroup

C m c m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

16.204

UC volume (Å³)

3949.546

avg. TD₁₀

825

Lattice Parameters

20.509

9.736

19.780

90.000

Topological Data

CS and VS

CS T1	1 4 10 18 31 55 77 105 136 166 216 264 303 354 417 483
VS T1	4.5.4.8.5.5
CS T2	1 4 10 21 36 54 77 102 135 181 217 248 301 366 426 485
VS T2	4.4.5.8.5.8
CS T3	1 4 11 21 34 53 78 108 138 168 211 263 313 365 414 475
VS T3	4.6.5.6.5.8
CS T4	1 4 10 19 31 50 82 107 132 168 209 262 319 352 406 481
VS T4	4.5.4.6.5.5

Topological Spheres data

D_i	D_f	D_sf
7.94	3.92	1.92

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_63_4_18865671_bgbmin.cif
# energy = 0.007760
#FD = 16.20 T-atoms/1000 Angstroms^3

_cell_length_a           20.5088
_cell_length_b           9.7361
_cell_length_c           19.7798
_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 0.07804 0.09580 0.06210
O O_11_1 0.39796 0.50000 0.00000
O O_11_2 0.00000 0.08269 0.07109
O O_12_1 0.09713 0.25402 0.04721
O O_13_1 0.11338 0.04602 0.13081
Si Si2 0.15239 0.34455 0.00939
O O_22_1 0.37434 0.00000 0.00000
O O_24_1 0.21825 0.34834 0.05434
O O_24_2 0.16793 0.27749 -0.06394
Si Si3 0.18182 0.03535 0.17104
O O_33_1 0.17005 0.07174 0.25000
O O_34_1 0.23353 0.14200 0.13937
O O_34_2 0.28998 0.38044 0.16433
Si Si4 0.26833 0.27332 0.10550

_iza_sc_Energy_eV_TO2 = 0.007760

_iza_sc_FrameworkDensity = 16.204350

_iza_sc_avgTD10 = 824.250

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 77 102 135 181 217 248 301 366 426 485 
1 4 10 18 31 55 77 105 136 166 216 264 303 354 417 483 
1 4 11 21 34 53 78 108 138 168 211 263 313 365 414 475 
1 4 10 19 31 50 82 107 132 168 209 262 319 352 406 481

loop_
_iza_sc_VertexSymbols
4.4.5.8.5.8
4.5.4.8.5.5
4.6.5.6.5.8
4.5.4.6.5.5

#MMJT_TO_anneal_parms 39 20.508767146 9.736121898 19.779841284 0.078040646 0.095803146 0.062102466 0.152392923 0.344549625 0.009389855 0.181824745 0.035353848 0.171037580 0.268332194 0.273324280 0.105503234 0.397957105 0.082690964 0.071090967 0.097130526 0.254017167 0.047205204 0.113384757 0.046023711 0.130810168 0.374336313 0.218246828 0.348343963 0.054342600 0.167933544 0.277485813 -0.063938703 0.170048790 0.071740895 0.233529965 0.142004421 0.139372686 0.289979700 0.380440771 0.164327895 0.007760438
# Graph Descriptor
# 63
# 4
# 0 0 0 0 
# 10
# 0 9 0
# 0 23 0
# 0 0 1
# 0 0 2
# 1 10 1
# 1 0 3
# 1 17 3
# 2 18 2
# 2 0 3
# 2 26 3