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225_6_279385p Dupes Run TOTOPOL

Structure Data

Name

225_6_279385p

Type Code

n/a

Spacegroup

225

F m -3 m

Energy (eV/TO₂)

0.26

FD (T/1000 Å³)

18.098

UC volume (Å³)

29174.875

avg. TD₁₀

899

Lattice Parameters

30.785

90.000

Topological Data

CS and VS

CS T1	1 4 11 24 41 60 89 123 164 206 253 320 385 440 500 591
VS T1	4.5_{2}.6.8.6.8
CS T2	1 4 10 20 29 48 78 111 147 197 241 305 345 415 487 549
VS T2	3.5_{2}.6.6.6.6
CS T3	1 4 11 18 34 52 76 104 137 190 242 295 355 409 480 582
VS T3	4.6_{2}.5.6.5.6
CS T4	1 4 11 22 36 57 79 109 141 180 248 307 362 430 505 559
VS T4	4.12_{2}.5.6_{3}.5.6_{3}
CS T5	1 4 12 18 34 55 86 118 153 198 262 298 358 428 489 572
VS T5	5.5.5.5.9_{2}.0
CS T6	1 4 10 21 32 48 68 100 145 188 230 274 333 392 476 553
VS T6	3.6_{2}.6.6.6.6

Topological Spheres data

D_i	D_f	D_sf
13.19	1.05	1.05

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by the TO_anneal program

data_225_6_279385p_bgbmin.cif
# energy = 0.259629
#FD = 18.10 T-atoms/1000 Angstroms^3

_cell_length_a           30.7848
_cell_length_b           30.7848
_cell_length_c           30.7848
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M   'F m -3 m'
_symmetry_Int_Tables_number 225

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.35821 0.14179 0.00000
O O_12_1 0.34042 0.09129 0.00000
O O_14_1 0.33701 0.16299 0.03995
Si Si2 0.28848 0.07359 0.00000
O O_22_1 0.28204 0.04305 -0.04305
O O_23_1 0.24873 0.11173 0.00000
Si Si3 0.23522 0.16442 0.00000
O O_33_1 0.18247 0.18247 0.00000
O O_35_1 0.25727 0.18265 0.04401
Si Si4 0.35046 0.14954 0.08720
O O_44_1 0.40026 0.16096 0.09974
O O_45_1 0.31785 0.18215 0.10853
Si Si5 0.28891 0.21109 0.07474
O O_56_1 0.26307 0.23693 0.11112
Si Si6 0.27850 0.22150 0.15987
O O_66_1 0.25000 0.25000 0.19333
O O_66_2 0.32952 0.23087 0.17048

_iza_sc_Energy_eV_TO2 = 0.259629

_iza_sc_FrameworkDensity = 18.097750

_iza_sc_avgTD10 = 897.545

loop_
_iza_sc_CoordinationSequence
1 4 12 18 34 55 86 118 153 198 262 298 358 428 489 572 
1 4 11 24 41 60 89 123 164 206 253 320 385 440 500 591 
1 4 11 22 36 57 79 109 141 180 248 307 362 430 505 559 
1 4 10 20 29 48 78 111 147 197 241 305 345 415 487 549 
1 4 11 18 34 52 76 104 137 190 242 295 355 409 480 582 
1 4 10 21 32 48 68 100 145 188 230 274 333 392 476 553

loop_
_iza_sc_VertexSymbols
5.5.5.5.9_{2}.0
4.5_{2}.6.8.6.8
4.12_{2}.5.6_{3}.5.6_{3}
3.5_{2}.6.6.6.6
4.6_{2}.5.6.5.6
3.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 33 30.784807536 0.141787674 0.288477158 0.073587658 0.235224889 0.164415051 0.149535534 0.087200011 0.211091861 0.074735884 0.221495242 0.159873733 0.340416598 0.091292432 0.162987390 0.039951775 0.282038881 0.043048815 0.248727959 0.111731584 0.182468473 0.257265733 0.182646142 0.044008499 0.339042001 0.099743879 0.182151837 0.108533418 0.236925581 0.111122083 0.193330884 0.269128875 0.170481789 0.259628515
# Graph Descriptor
# 225
# 6
# 6 10 10 11 11 11 
# 11
# 0 0 1
# 0 0 3
# 1 37 1
# 1 0 2
# 2 29 2
# 2 0 4
# 3 15 3
# 3 0 4
# 4 0 5
# 5 3 5
# 5 15 5