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63_4_38586454 Dupes Run TOTOPOL

Structure Data

Name

63_4_38586454

Type Code

n/a

Spacegroup

C m c m

Energy (eV/TO₂)

0.60

FD (T/1000 Å³)

18.751

UC volume (Å³)

2559.878

avg. TD₁₀

948

Lattice Parameters

15.738

9.922

16.394

90.000

Topological Data

CS and VS

CS T1	1 4 8 15 33 62 86 109 157 208 251 305 351 408 500 577
VS T1	3.10_{4}.4.5.4.5
CS T2	1 4 12 22 38 59 89 124 158 202 251 307 360 427 493 558
VS T2	5.6.5.6.5.10_{2}

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_38586454_bgbmin.cif
# energy = 0.596757
#FD = 18.75 T-atoms/1000 Angstroms^3

_cell_length_a           15.7376
_cell_length_b           9.9218
_cell_length_c           16.3942
_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 0.33767 0.16040 0.00000
O O_11_1 0.16088 0.50000 0.00000
O O_11_2 0.25000 0.25000 0.00000
O O_12_1 0.34433 0.10261 -0.09605
O O_13_1 0.41544 0.25857 -0.02044
Si Si2 0.40274 0.00000 0.15761
O O_22_1 0.36592 -0.01328 0.25000
O O_22_2 0.50000 -0.05909 0.15835
O O_24_1 0.41310 0.15404 0.13713
Si Si3 0.00000 0.15821 0.00002
O O_33_1 0.50000 0.50000 0.00000
O O_34_1 0.00000 0.14403 -0.09665
Si Si4 0.50000 0.23629 0.15798
O O_44_1 0.50000 0.29276 0.25000

_iza_sc_Energy_eV_TO2 = 0.596757

_iza_sc_FrameworkDensity = 18.750956

_iza_sc_avgTD10 = 947.000

loop_
_iza_sc_CoordinationSequence
1 4 12 22 38 59 89 124 158 202 251 307 360 427 493 558 
1 4 8 15 33 62 86 109 157 208 251 305 351 408 500 577 
1 4 12 22 38 59 89 124 158 202 251 307 360 427 493 558 
1 4 8 15 33 62 86 109 157 208 251 305 351 408 500 577

loop_
_iza_sc_VertexSymbols
5.6.5.6.5.10_{2}
3.10_{4}.4.5.4.5
5.6.5.6.5.10_{2}
3.10_{4}.4.5.4.5

#MMJT_TO_anneal_parms 30 15.737576630 9.921754326 16.394247619 0.337674035 0.160398584 0.000004058 0.402736103 0.000000071 0.157607505 0.158214163 0.000018800 0.236288308 0.157980279 0.160879937 0.344331801 0.102605995 -0.096053160 0.415443291 0.258567018 -0.020437372 0.365921567 -0.013284728 -0.059089912 0.158352492 0.413104111 0.154044692 0.137133656 0.144028676 -0.096647613 0.292756181 0.596757198
# Graph Descriptor
# 63
# 4
# 0 0 11 12 
# 10
# 0 9 0
# 0 17 0
# 0 9 1
# 0 11 2
# 1 18 1
# 1 24 1
# 1 0 3
# 2 9 2
# 2 12 3
# 3 6 3