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63_4_39515449 Dupes Run TOTOPOL

Structure Data

Name

63_4_39515449

Type Code

ATT

Spacegroup

C m c m

Energy (eV/TO₂)

0.59

FD (T/1000 Å³)

24.142

UC volume (Å³)

1988.206

avg. TD₁₀

769

Lattice Parameters

15.786

11.938

10.550

90.000

Topological Data

CS and VS

CS T1	1 4 10 21 34 48 70 100 130 159 194 236 282 332 384 439
VS T1	4.8_{2}.4.8_{2}.6.8_{2}
CS T2	1 4 9 18 33 52 73 96 123 158 199 239 280 329 383 438
VS T2	4.4.4.6.8.8

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_39515449_bgbmin.cif
# energy = 0.590925
#FD = 24.14 T-atoms/1000 Angstroms^3

_cell_length_a           15.7861
_cell_length_b           11.9375
_cell_length_c           10.5505
_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 0.35775 0.10102 0.10779
O O_11_1 0.13108 0.50000 0.00000
O O_11_2 0.38855 0.06080 0.25000
O O_12_1 0.25719 0.14978 0.12423
O O_13_1 0.41669 0.20379 0.06157
Si Si2 0.19008 0.04684 0.13143
O O_22_1 0.28933 0.50000 0.00000
O O_22_2 0.21247 -0.03534 0.25000
O O_24_1 0.08930 0.06621 0.12008
Si Si3 0.50000 0.27692 0.09590
O O_33_1 0.50000 0.29495 0.25000
O O_34_1 0.00000 0.10888 -0.00772
Si Si4 0.50000 0.50000 0.09542
O O_44_1 0.50000 0.50330 0.25000

_iza_sc_Energy_eV_TO2 = 0.590925

_iza_sc_FrameworkDensity = 24.142321

_iza_sc_avgTD10 = 767.667

loop_
_iza_sc_CoordinationSequence
1 4 9 18 33 52 73 96 123 158 199 239 280 329 383 438 
1 4 9 18 33 52 73 96 123 158 199 239 280 329 383 438 
1 4 10 21 34 48 70 100 130 159 194 236 282 332 384 439 
1 4 10 21 34 48 70 100 130 159 194 236 282 332 384 439

loop_
_iza_sc_VertexSymbols
4.4.4.6.8.8
4.4.4.6.8.8
4.8_{2}.4.8_{2}.6.8_{2}
4.8_{2}.4.8_{2}.6.8_{2}

#MMJT_TO_anneal_parms 32 15.786143710 11.937502410 10.550491484 0.357753185 0.101016044 0.107787153 0.190081352 0.046843495 0.131432585 0.276919599 0.095896703 0.499999793 0.095424182 0.131078479 0.388546784 0.060795262 0.257186443 0.149782266 0.124229425 0.416686679 0.203785714 0.061568545 0.289331138 0.212467553 -0.035340974 0.089296725 0.066208167 0.120082865 0.294947880 0.108884575 -0.007721534 0.503297513 0.590925171
# Graph Descriptor
# 63
# 4
# 0 0 12 12 
# 10
# 0 9 0
# 0 18 0
# 0 0 1
# 0 0 2
# 1 9 1
# 1 18 1
# 1 4 3
# 2 6 2
# 2 10 3
# 3 6 3