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63_4_22002710 Dupes Run TOTOPOL

Structure Data

Name

63_4_22002710

Type Code

n/a

Spacegroup

C m c m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

19.471

UC volume (Å³)

3286.905

avg. TD₁₀

933

Lattice Parameters

13.835

13.714

17.324

90.000

Topological Data

CS and VS

CS T1	1 4 11 21 39 60 89 118 153 195 240 293 341 403 474 539
VS T1	4.5_{2}.5.8_{3}.5.8_{3}
CS T2	1 4 10 23 41 60 87 121 154 192 240 292 348 407 465 536
VS T2	4.4.6_{2}.8_{2}.6_{2}.8_{2}

Topological Spheres data

D_i	D_f	D_sf
4.61	2.80	2.56

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_63_4_22002710_bgbmin.cif
# energy = 0.014869
#FD = 19.47 T-atoms/1000 Angstroms^3

_cell_length_a           13.8349
_cell_length_b           13.7142
_cell_length_c           17.3237
_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 0.22903 0.00000 0.08747
O O_11_1 0.23089 0.50000 0.00000
O O_12_1 0.13728 0.07218 0.09961
O O_13_1 0.31481 0.02803 0.14629
O O_14_1 0.19550 -0.11167 0.10297
Si Si2 0.11183 0.15742 0.16183
O O_22_1 0.12837 0.11897 0.25000
O O_22_2 0.00000 0.19114 0.15101
O O_24_1 0.18318 0.24868 0.14464
Si Si3 0.39445 0.11212 0.15999
O O_33_1 0.39745 0.14060 0.25000
O O_33_2 0.50000 0.07404 0.13296
O O_34_1 0.36632 0.20829 0.11243
Si Si4 0.27511 0.27464 0.08951
O O_44_1 0.25000 0.25000 0.00000

_iza_sc_Energy_eV_TO2 = 0.014869

_iza_sc_FrameworkDensity = 19.471298

_iza_sc_avgTD10 = 932.000

loop_
_iza_sc_CoordinationSequence
1 4 11 21 39 60 89 118 153 195 240 293 341 403 474 539 
1 4 10 23 41 60 87 121 154 192 240 292 348 407 465 536 
1 4 10 23 41 60 87 121 154 192 240 292 348 407 465 536 
1 4 11 21 39 60 89 118 153 195 240 293 341 403 474 539

loop_
_iza_sc_VertexSymbols
4.5_{2}.5.8_{3}.5.8_{3}
4.4.6_{2}.8_{2}.6_{2}.8_{2}
4.4.6_{2}.8_{2}.6_{2}.8_{2}
4.5_{2}.5.8_{3}.5.8_{3}

#MMJT_TO_anneal_parms 39 13.834859095 13.714166315 17.323710686 0.229027161 0.000000036 0.087471542 0.111825177 0.157420666 0.161834250 0.394450776 0.112115665 0.159988043 0.275114463 0.274640944 0.089507115 0.230885978 0.137276600 0.072184347 0.099606742 0.314807934 0.028027949 0.146294876 0.195497163 -0.111667261 0.102966831 0.128366779 0.118966861 0.191138716 0.151012381 0.183183882 0.248681259 0.144642697 0.397448816 0.140597078 0.074044709 0.132962793 0.366322260 0.208290738 0.112427502 0.014868685
# Graph Descriptor
# 63
# 4
# 0 0 0 0 
# 11
# 0 9 0
# 0 0 1
# 0 0 2
# 0 26 3
# 1 18 1
# 1 23 1
# 1 0 3
# 2 18 2
# 2 24 2
# 2 0 3
# 3 17 3