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63_4_21030566 Dupes Run TOTOPOL

Structure Data

Name

63_4_21030566

Type Code

n/a

Spacegroup

C m c m

Energy (eV/TO₂)

0.41

FD (T/1000 Å³)

24.708

UC volume (Å³)

2590.254

avg. TD₁₀

868

Lattice Parameters

17.305

9.046

16.548

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_21030566_bgbmin.cif
# energy = 0.406253
#FD = 24.71 T-atoms/1000 Angstroms^3

_cell_length_a           17.3045
_cell_length_b           9.0455
_cell_length_c           16.5482
_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 0.09031 0.13932 0.00001
O O_11_1 0.35445 0.50000 0.00000
O O_11_2 0.00000 0.14708 0.03551
O O_12_1 0.36701 0.21176 0.03037
O O_13_1 0.42011 0.41748 0.09535
Si Si2 0.41633 0.08856 0.07793
O O_22_1 0.07011 0.50000 0.00000
O O_22_2 0.50000 0.14449 0.11174
O O_24_1 0.37222 -0.02056 0.14047
Si Si3 0.35021 0.49687 0.15104
O O_33_1 0.36526 0.47740 0.25000
O O_34_1 0.27186 0.40141 0.12473
O O_34_2 0.33859 0.67665 0.12917
Si Si4 0.18865 0.34561 0.15649
O O_44_1 0.20054 0.33383 0.25000

_iza_sc_Energy_eV_TO2 = 0.406253

_iza_sc_FrameworkDensity = 24.708103

_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 17.304508390 9.045460455 16.548195063 0.090310381 0.139317430 0.000007037 0.416328515 0.088559992 0.077934557 0.350208054 0.496865020 0.151035344 0.188649954 0.345607071 0.156486087 0.354446827 0.147081692 0.035508425 0.367011984 0.211756925 0.030373665 0.420112086 0.417478649 0.095351487 0.070106082 0.144491557 0.111743135 0.372216691 -0.020563063 0.140465603 0.365255951 0.477398881 0.271862705 0.401413245 0.124732739 0.338588741 0.676654537 0.129172964 0.200544928 0.333834734 0.406253115
# Graph Descriptor
# 63
# 4
# 0 0 0 0 
# 11
# 0 9 0
# 0 23 0
# 0 17 1
# 0 17 2
# 1 9 1
# 1 24 1
# 1 26 3
# 2 18 2
# 2 0 3
# 2 25 3
# 3 18 3