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63_4_3948458 Dupes Run TOTOPOL

Structure Data

Name

63_4_3948458

Type Code

n/a

Spacegroup

C m c m

Energy (eV/TO₂)

0.44

FD (T/1000 Å³)

25.405

UC volume (Å³)

2519.198

avg. TD₁₀

950

Lattice Parameters

29.998

5.123

16.391

90.000

Topological Data

CS and VS

CS T1	1 4 11 23 41 62 89 123 158 201 249 299 357 421 486 557
VS T1	4.6_{2}.6.6.6_{2}.6_{2}
CS T2	1 4 10 22 39 59 87 120 153 194 241 290 349 412 475 550
VS T2	4.6.4.6.6.8_{2}
CS T3	1 4 11 23 40 61 87 119 154 197 245 292 350 416 480 553
VS T3	4.6.6.6_{3}.6_{2}.8_{2}
CS T4	1 4 11 24 41 62 90 122 157 201 250 300 359 422 484 557
VS T4	4.6_{3}.6.6.6.6

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_3948458_bgbmin.cif
# energy = 0.435349
#FD = 25.41 T-atoms/1000 Angstroms^3

_cell_length_a           29.9984
_cell_length_b           5.1235
_cell_length_c           16.3907
_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 0.17865 0.23146 0.00000
O O_11_1 0.28795 0.50000 0.00000
O O_11_2 0.29664 0.00000 0.00000
O O_12_1 0.31522 0.64237 -0.09633
O O_13_1 0.37441 0.25898 0.01883
Si Si2 0.22285 0.00013 0.15579
O O_22_1 0.20709 -0.03526 0.25000
O O_22_2 0.23296 0.31292 0.14246
Si Si3 0.41950 0.35794 0.06654
O O_33_1 0.04855 0.00000 0.00000
O O_34_1 0.08641 0.09281 0.13463
O O_34_2 0.44316 0.09690 0.10231
Si Si4 0.05061 0.33123 0.15618
O O_44_1 0.05734 0.41422 0.25000
O O_44_2 0.00000 0.22742 0.14349

_iza_sc_Energy_eV_TO2 = 0.435349

_iza_sc_FrameworkDensity = 25.405168

_iza_sc_avgTD10 = 949.250

loop_
_iza_sc_CoordinationSequence
1 4 11 23 40 61 87 119 154 197 245 292 350 416 480 553 
1 4 10 22 39 59 87 120 153 194 241 290 349 412 475 550 
1 4 11 23 41 62 89 123 158 201 249 299 357 421 486 557 
1 4 11 24 41 62 90 122 157 201 250 300 359 422 484 557

loop_
_iza_sc_VertexSymbols
4.6.6.6_{3}.6_{2}.8_{2}
4.6.4.6.6.8_{2}
4.6_{2}.6.6.6_{2}.6_{2}
4.6_{3}.6.6.6.6

#MMJT_TO_anneal_parms 39 29.998396152 5.123452012 16.390688365 0.178648835 0.231461525 0.000004652 0.222850481 0.000130143 0.155785025 0.419500220 0.357938128 0.066544840 0.050614208 0.331226108 0.156175500 0.287952123 0.296639856 0.315215366 0.642374214 -0.096325497 0.374408731 0.258978073 0.018833193 0.207085300 -0.035255726 0.232964991 0.312923069 0.142461519 0.048548318 0.086405360 0.092808164 0.134633787 0.443159944 0.096897400 0.102311247 0.057342078 0.414224289 0.227419806 0.143486690 0.435348906
# Graph Descriptor
# 63
# 4
# 0 0 0 0 
# 11
# 0 9 0
# 0 10 0
# 0 9 1
# 0 17 2
# 1 18 1
# 1 25 1
# 2 10 2
# 2 25 3
# 2 26 3
# 3 18 3
# 3 23 3