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63_4_38459163 Dupes Run TOTOPOL

Structure Data

Name

63_4_38459163

Type Code

n/a

Spacegroup

C m c m

Energy (eV/TO₂)

0.03

FD (T/1000 Å³)

23.749

UC volume (Å³)

2021.151

avg. TD₁₀

1033

Lattice Parameters

10.231

10.613

18.614

90.000

Topological Data

CS and VS

CS T1	1 4 9 20 36 59 94 127 157 213 275 323 387 455 527 623
VS T1	4.7.4.7.4.7
CS T2	1 4 10 21 40 67 96 127 171 224 274 324 388 468 543 611
VS T2	4.5.4.7_{2}.10_{2}.12_{2}
CS T3	1 4 11 27 47 67 99 139 177 224 275 335 408 464 530 632
VS T3	4.7_{2}.5.7.7.7
CS T4	1 4 9 18 36 61 89 125 166 211 267 327 381 447 534 615
VS T4	4.5.4.7.4.7

Topological Spheres data

D_i	D_f	D_sf
3.79	1.07	1.07

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_63_4_38459163_bgbmin.cif
# energy = 0.034864
#FD = 23.75 T-atoms/1000 Angstroms^3

_cell_length_a           10.2309
_cell_length_b           10.6130
_cell_length_c           18.6143
_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 0.15418 0.13910 0.03207
O O_11_1 0.30763 0.50000 0.00000
O O_11_2 0.25000 0.25000 0.00000
O O_11_3 0.00000 0.16958 0.01466
O O_12_1 0.17550 0.13781 0.11916
Si Si2 0.21882 0.26372 0.16366
O O_22_1 0.20320 0.24241 0.25000
O O_23_1 0.12871 0.37680 0.13709
O O_24_1 0.36838 0.30084 0.14329
Si Si3 0.00000 0.45051 0.16360
O O_33_1 0.00000 0.45809 0.25000
O O_34_1 0.50000 0.08915 0.12811
Si Si4 0.50000 0.22615 0.16512
O O_44_1 0.50000 0.20884 0.25000

_iza_sc_Energy_eV_TO2 = 0.034864

_iza_sc_FrameworkDensity = 23.748837

_iza_sc_avgTD10 = 1032.333

loop_
_iza_sc_CoordinationSequence
1 4 11 27 47 67 99 139 177 224 275 335 408 464 530 632 
1 4 10 21 40 67 96 127 171 224 274 324 388 468 543 611 
1 4 9 18 36 61 89 125 166 211 267 327 381 447 534 615 
1 4 9 20 36 59 94 127 157 213 275 323 387 455 527 623

loop_
_iza_sc_VertexSymbols
4.7_{2}.5.7.7.7
4.5.4.7_{2}.10_{2}.12_{2}
4.5.4.7.4.7
4.7.4.7.4.7

#MMJT_TO_anneal_parms 31 10.230876711 10.613039925 18.614279760 0.154179088 0.139099620 0.032065132 0.218823557 0.263716144 0.163657859 0.450508357 0.163597889 0.226145842 0.165122723 0.307633576 0.169580863 0.014663793 0.175500530 0.137806147 0.119164843 0.203204715 0.242414858 0.128707757 0.376804726 0.137091679 0.368376878 0.300841551 0.143291617 0.458086384 0.089148054 0.128109044 0.208842787 0.034864016
# Graph Descriptor
# 63
# 4
# 0 0 11 12 
# 10
# 0 9 0
# 0 17 0
# 0 23 0
# 0 0 1
# 1 18 1
# 1 0 2
# 1 0 3
# 2 5 2
# 2 3 3
# 3 6 3