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63_4_24957983 Dupes Run TOTOPOL

Structure Data

Name

63_4_24957983

Type Code

n/a

Spacegroup

C m c m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

18.869

UC volume (Å³)

3391.858

avg. TD₁₀

868

Lattice Parameters

8.693

19.907

19.600

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
4.76	3.81	1.61

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_63_4_24957983_bgbmin.cif
# energy = 0.007196
#FD = 18.87 T-atoms/1000 Angstroms^3

_cell_length_a           8.6933
_cell_length_b           19.9069
_cell_length_c           19.5997
_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 0.17708 0.42813 0.16931
O O_11_1 0.21193 0.41857 0.25000
O O_11_2 0.00000 0.40786 0.15335
O O_12_1 0.29181 0.38024 0.12575
O O_13_1 0.20606 0.50591 0.14795
Si Si2 0.32062 0.32975 0.06201
O O_22_1 0.50000 0.33255 0.03961
O O_24_1 0.27624 0.25400 0.08401
O O_24_2 0.21369 0.35201 -0.00192
Si Si3 0.17116 0.06381 0.16838
O O_33_1 0.17278 0.07440 0.25000
O O_33_2 0.00000 0.04166 0.14437
O O_34_1 0.21637 0.13375 0.13200
Si Si4 0.32008 0.17511 0.07852
O O_44_1 0.50000 0.16475 0.09675

_iza_sc_Energy_eV_TO2 = 0.007196

_iza_sc_FrameworkDensity = 18.868696

_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 42 8.693324952 19.906897607 19.599662393 0.177083099 0.428126874 0.169312249 0.320624839 0.329753752 0.062005896 0.171163296 0.063809699 0.168377858 0.320084256 0.175106791 0.078516643 0.211927965 0.418570556 0.407858945 0.153347074 0.291811665 0.380241281 0.125750540 0.206057490 0.505911590 0.147952730 0.332548394 0.039612848 0.276242316 0.253997353 0.084005370 0.213687378 0.352011613 -0.001919906 0.172775238 0.074403663 0.041661132 0.144368292 0.216367965 0.133748450 0.131997107 0.164749407 0.096753896 0.007196212
# Graph Descriptor
# 63
# 4
# 0 0 0 0 
# 11
# 0 18 0
# 0 23 0
# 0 0 1
# 0 25 2
# 1 24 1
# 1 0 3
# 1 17 3
# 2 18 2
# 2 23 2
# 2 0 3
# 3 24 3