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63_4_40632643 Dupes Run TOTOPOL

Structure Data

Name

63_4_40632643

Type Code

n/a

Spacegroup

C m c m

Energy (eV/TO₂)

0.54

FD (T/1000 Å³)

20.205

UC volume (Å³)

1979.686

avg. TD₁₀

870

Lattice Parameters

13.801

15.515

9.246

90.000

Topological Data

CS and VS

CS T1	1 4 10 21 37 57 81 109 144 184 222 266 322 379 435 497
VS T1	4.8_{3}.4.8_{3}.4.8_{4}
CS T2	1 4 10 20 36 58 80 108 146 182 222 268 318 380 436 494
VS T2	4_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}
CS T3	1 4 10 21 38 57 80 112 144 178 224 273 320 373 436 504
VS T3	4_{2}.6_{2}.6.6_{2}.6.6_{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_40632643_bgbmin.cif
# energy = 0.538410
#FD = 20.21 T-atoms/1000 Angstroms^3

_cell_length_a           13.8007
_cell_length_b           15.5153
_cell_length_c           9.2456
_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 0.23613 0.14742 0.01372
O O_11_1 0.25000 0.25000 0.00000
O O_12_1 0.12889 0.15258 0.09724
O O_13_1 0.32907 0.13966 0.10863
O O_14_1 0.24622 -0.07278 0.12099
Si Si2 0.10156 0.10909 0.25000
O O_22_1 0.00000 0.05616 0.25000
O O_24_1 0.18467 0.05617 0.25000
Si Si3 0.38939 0.11677 0.25000
O O_33_1 0.50000 0.15238 0.25000
O O_34_1 0.38231 0.02105 0.25000
Si Si4 0.26572 0.00000 0.25000

_iza_sc_Energy_eV_TO2 = 0.538410

_iza_sc_FrameworkDensity = 20.205274

_iza_sc_avgTD10 = 869.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 38 57 80 112 144 178 224 273 320 373 436 504 
1 4 10 21 37 57 81 109 144 184 222 266 322 379 435 497 
1 4 10 21 37 57 81 109 144 184 222 266 322 379 435 497 
1 4 10 20 36 58 80 108 146 182 222 268 318 380 436 494

loop_
_iza_sc_VertexSymbols
4_{2}.6_{2}.6.6_{2}.6.6_{2}
4.8_{3}.4.8_{3}.4.8_{4}
4.8_{3}.4.8_{3}.4.8_{4}
4_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 27 13.800727225 15.515294000 9.245560956 0.236128041 0.147422211 0.013718444 0.101556020 0.109089425 0.389391832 0.116766082 0.265724287 0.000000017 0.128893534 0.152575468 0.097242514 0.329068297 0.139660070 0.108630777 0.246219730 -0.072779167 0.120989096 0.056161927 0.184673906 0.056165871 0.152381391 0.382307018 0.021051656 0.538409656
# Graph Descriptor
# 63
# 4
# 0 10 10 10 
# 8
# 0 17 0
# 0 0 1
# 0 0 2
# 0 9 3
# 1 5 1
# 1 0 3
# 2 6 2
# 2 0 3