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63_4_19733739 Dupes Run TOTOPOL

Structure Data

Name

63_4_19733739

Type Code

n/a

Spacegroup

C m c m

Energy (eV/TO₂)

0.09

FD (T/1000 Å³)

19.870

UC volume (Å³)

3220.956

avg. TD₁₀

868

Lattice Parameters

20.314

7.918

20.024

90.000

Topological Data

CS and VS

CS T1	1 4 10 21 37 57 81 110 143 180 223 269 319 375 435 499
VS T1	4.6.4.6.6.8_{3}

Topological Spheres data

D_i	D_f	D_sf
4.78	3.45	1.91

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_63_4_19733739_bgbmin.cif
# energy = 0.092999
#FD = 19.87 T-atoms/1000 Angstroms^3

_cell_length_a           20.3140
_cell_length_b           7.9183
_cell_length_c           20.0243
_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 0.07304 0.00000 0.06696
O O_11_1 0.38329 0.50000 0.00000
O O_11_2 0.00000 0.08568 0.05901
O O_12_1 0.11240 0.06865 0.13006
O O_13_1 0.06624 -0.20462 0.07375
Si Si2 0.17501 0.09755 0.17689
O O_22_1 0.16392 0.01272 0.25000
O O_24_1 0.18269 0.29231 0.18483
O O_24_2 0.24242 0.02885 0.14331
Si Si3 0.42930 0.08914 0.07326
O O_33_1 0.08653 0.50000 0.00000
O O_33_2 0.50000 0.01809 0.09921
O O_34_1 0.37272 0.04160 0.12659
Si Si4 0.18629 0.48803 0.17614
O O_44_1 0.17911 0.57481 0.25000

_iza_sc_Energy_eV_TO2 = 0.092999

_iza_sc_FrameworkDensity = 19.869849

_iza_sc_avgTD10 = 867.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 57 81 110 143 180 223 269 319 375 435 499 
1 4 10 21 37 57 81 110 143 180 223 269 319 375 435 499 
1 4 10 21 37 57 81 110 143 180 223 269 319 375 435 499 
1 4 10 21 37 57 81 110 143 180 223 269 319 375 435 499

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{3}
4.6.4.6.6.8_{3}
4.6.4.6.6.8_{3}
4.6.4.6.6.8_{3}

#MMJT_TO_anneal_parms 40 20.314021205 7.918318331 20.024263676 0.073043640 0.000000016 0.066959496 0.175009453 0.097553406 0.176893736 0.429295834 0.089141695 0.073262192 0.186286104 0.488032557 0.176135050 0.383289698 0.085683346 0.059010233 0.112398263 0.068651974 0.130060775 0.066238605 -0.204623495 0.073752767 0.163919892 0.012716982 0.182688048 0.292310787 0.184834647 0.242417735 0.028854363 0.143306934 0.086532140 0.018090856 0.099209608 0.372723587 0.041600724 0.126586506 0.179113715 0.574812549 0.092999258
# Graph Descriptor
# 63
# 4
# 0 0 0 0 
# 11
# 0 9 0
# 0 23 0
# 0 0 1
# 0 26 2
# 1 18 1
# 1 0 3
# 1 26 3
# 2 9 2
# 2 24 2
# 2 26 3
# 3 18 3