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63_4_24957985 Dupes Run TOTOPOL

Structure Data

Name

63_4_24957985

Type Code

n/a

Spacegroup

C m c m

Energy (eV/TO₂)

0.39

FD (T/1000 Å³)

24.106

UC volume (Å³)

2654.912

avg. TD₁₀

868

Lattice Parameters

8.682

17.627

17.348

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
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_24957985_bgbmin.cif
# energy = 0.388130
#FD = 24.11 T-atoms/1000 Angstroms^3

_cell_length_a           8.6823
_cell_length_b           17.6269
_cell_length_c           17.3476
_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 0.17630 0.41344 0.16647
O O_11_1 0.23664 0.40444 0.25000
O O_11_2 0.00000 0.44378 0.16956
O O_12_1 0.19444 0.32380 0.13579
O O_13_1 0.20515 -0.02094 0.13679
Si Si2 0.34850 0.30561 0.08940
O O_22_1 0.50000 0.31572 0.14161
O O_24_1 0.33431 0.37225 0.03361
O O_24_2 0.14688 0.27526 -0.04308
Si Si3 0.18311 0.06880 0.15498
O O_33_1 0.22545 0.08486 0.25000
O O_33_2 0.00000 0.09071 0.13879
O O_34_1 0.19837 0.39575 -0.08710
Si Si4 0.16602 0.35726 0.00000
O O_44_1 0.00000 0.39015 0.03315

_iza_sc_Energy_eV_TO2 = 0.388130

_iza_sc_FrameworkDensity = 24.106247

_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 42 8.682315223 17.626874591 17.347604265 0.176300473 0.413440746 0.166469412 0.348499654 0.305608990 0.089399983 0.183107799 0.068802657 0.154977660 0.166022236 0.357259617 0.000001013 0.236638038 0.404444951 0.443784010 0.169555201 0.194435718 0.323803870 0.135789608 0.205146587 -0.020944539 0.136788941 0.315720863 0.141611240 0.334313892 0.372249794 0.033607082 0.146881116 0.275262978 -0.043082035 0.225453611 0.084857272 0.090712273 0.138792845 0.198374732 0.395750168 -0.087100245 0.390145161 0.033148182 0.388130347
# Graph Descriptor
# 63
# 4
# 0 0 0 0 
# 11
# 0 18 0
# 0 23 0
# 0 0 1
# 0 25 2
# 1 24 1
# 1 0 3
# 1 17 3
# 2 18 2
# 2 23 2
# 2 17 3
# 3 23 3