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63_4_11927097 Dupes Run TOTOPOL

Structure Data

Name

63_4_11927097

Type Code

n/a

Spacegroup

C m c m

Energy (eV/TO₂)

0.89

FD (T/1000 Å³)

23.941

UC volume (Å³)

2673.286

avg. TD₁₀

864

Lattice Parameters

28.195

6.939

13.664

90.000

Topological Data

CS and VS

CS T1	1 4 10 21 36 55 80 110 144 181 222 267 317 374 432 493
VS T1	4.4.6_{2}.8_{3}.6_{2}.8_{3}
CS T2	1 4 11 22 37 58 81 109 143 178 220 267 317 375 435 498
VS T2	4.6_{2}.6.6_{2}.6.6_{2}
CS T3	1 4 10 21 37 57 81 109 141 179 223 269 318 372 430 495
VS T3	4.4.6_{2}.8_{3}.6_{3}.8_{3}

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_11927097_bgbmin.cif
# energy = 0.888871
#FD = 23.94 T-atoms/1000 Angstroms^3

_cell_length_a           28.1945
_cell_length_b           6.9391
_cell_length_c           13.6640
_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 0.19311 0.22767 0.00238
O O_11_1 0.32169 0.50000 0.00000
O O_11_2 0.25000 0.25000 0.00000
O O_12_1 0.18118 0.24178 -0.11156
O O_13_1 0.16362 0.38902 0.07749
Si Si2 0.36749 0.35865 0.14560
O O_22_1 0.37002 0.47523 0.25000
O O_23_1 0.39310 0.19444 0.15922
O O_24_1 0.09138 0.14045 -0.06830
Si Si3 0.38265 0.00000 0.13770
O O_33_1 0.37637 -0.08071 0.25000
O O_34_1 0.42754 -0.13273 0.09182
Si Si4 0.05046 0.22717 0.00004
O O_44_1 0.45747 0.50000 0.00000
O O_44_2 0.00000 0.31041 -0.04729

_iza_sc_Energy_eV_TO2 = 0.888871

_iza_sc_FrameworkDensity = 23.940507

_iza_sc_avgTD10 = 863.500

loop_
_iza_sc_CoordinationSequence
1 4 11 22 37 58 81 109 143 178 220 267 317 375 435 498 
1 4 10 21 37 57 81 109 141 179 223 269 318 372 430 495 
1 4 10 21 37 57 81 109 141 179 223 269 318 372 430 495 
1 4 10 21 36 55 80 110 144 181 222 267 317 374 432 493

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{2}.6.6_{2}
4.4.6_{2}.8_{3}.6_{3}.8_{3}
4.4.6_{2}.8_{3}.6_{3}.8_{3}
4.4.6_{2}.8_{3}.6_{2}.8_{3}

#MMJT_TO_anneal_parms 38 28.194478719 6.939131939 13.663986354 0.193109763 0.227669929 0.002380985 0.367486413 0.358647663 0.145599318 0.382650547 0.000000485 0.137703998 0.050461272 0.227169902 0.000038853 0.321693204 0.181181959 0.241781268 -0.111557751 0.163616398 0.389021792 0.077490571 0.370017165 0.475226918 0.393099312 0.194439784 0.159216138 0.091384875 0.140450056 -0.068303558 0.376366772 -0.080706527 0.427536687 -0.132730372 0.091816758 0.457471983 0.310408808 -0.047290412 0.888871108
# Graph Descriptor
# 63
# 4
# 0 0 0 0 
# 11
# 0 9 0
# 0 17 0
# 0 17 1
# 0 25 2
# 1 18 1
# 1 0 2
# 1 17 3
# 2 18 2
# 2 26 3
# 3 9 3
# 3 23 3