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103_3_6958945 Dupes Run TOTOPOL

Structure Data

Name

103_3_6958945

Type Code

n/a

Spacegroup

103

P 4 c c

Energy (eV/TO₂)

0.67

FD (T/1000 Å³)

32.792

UC volume (Å³)

609.917

avg. TD₁₀

1280

Lattice Parameters

10.490

5.543

90.000

Topological Data

CS and VS

CS T1	1 4 11 22 38 62 101 157 217 286 362 441 531 633 738 845
VS T1	4.6_{2}.6.6.6_{2}.6_{2}
CS T2	1 4 10 22 40 66 100 156 230 300 368 452 536 626 750 870
VS T2	4.4.6_{2}.8_{5}.8_{4}.8_{4}
CS T3	1 4 10 22 39 62 100 154 223 301 373 450 542 639 738 869
VS T3	4.4.6.6_{2}.6.16_{407}

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_103_3_6958945_bgbmin.cif
# energy = 0.672367
#FD = 32.79 T-atoms/1000 Angstroms^3

_cell_length_a           10.4897
_cell_length_b           10.4897
_cell_length_c           5.5430
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4 c c'
_symmetry_Int_Tables_number 103

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.26977 0.43960 0.00000
O O_11_1 0.32580 0.51075 0.24318
O O_12_1 0.27101 0.28210 0.04940
O O_13_1 0.49059 0.13330 0.43430
Si Si2 0.22190 0.13699 0.11698
O O_22_1 0.14699 0.12077 -0.14669
O O_23_1 0.34747 0.01875 0.18080
Si Si3 0.50000 0.00000 0.28864

_iza_sc_Energy_eV_TO2 = 0.672367

_iza_sc_FrameworkDensity = 32.791883

_iza_sc_avgTD10 = 1279.400

loop_
_iza_sc_CoordinationSequence
1 4 11 22 38 62 101 157 217 286 362 441 531 633 738 845 
1 4 10 22 39 62 100 154 223 301 373 450 542 639 738 869 
1 4 10 22 40 66 100 156 230 300 368 452 536 626 750 870

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6_{2}.6_{2}
4.4.6.6_{2}.6.16_{407}
4.4.6_{2}.8_{5}.8_{4}.8_{4}

#MMJT_TO_anneal_parms 23 10.489650524 5.542958164 0.269770360 0.439602666 0.221896023 0.136988654 0.116982886 0.288642523 0.325797392 0.510747194 0.243179847 0.271008089 0.282095549 0.049395828 0.490587547 0.133303702 0.434295825 0.146986890 0.120771034 -0.146689739 0.347474194 0.018747256 0.180797213 0.672367276
# Graph Descriptor
# 103
# 3
# 0 0 3 
# 5
# 0 11 0
# 0 0 1
# 0 20 2
# 1 25 1
# 1 0 2