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63_4_4944315 Dupes Run TOTOPOL

Structure Data

Name

63_4_4944315

Type Code

n/a

Spacegroup

C m c m

Energy (eV/TO₂)

0.29

FD (T/1000 Å³)

24.323

UC volume (Å³)

2631.298

avg. TD₁₀

1023

Lattice Parameters

29.908

8.265

10.644

90.000

Topological Data

CS and VS

CS T1	1 4 8 15 31 56 85 121 172 233 290 343 402 472 554 645
VS T1	4.4.4.8.4.10_{2}
CS T2	1 4 10 22 40 64 97 136 178 226 281 340 405 479 560 648
VS T2	4.6.4.8.8_{3}.12
CS T3	1 4 8 13 23 43 72 108 155 213 276 336 388 441 511 602
VS T3	4.4.4.10.4.10_{2}
CS T4	1 4 11 24 44 74 110 145 181 224 278 347 425 502 579 660
VS T4	4.6_{2}.6.6.6.8

Topological Spheres data

D_i	D_f	D_sf
3.24	1.46	1.31

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_63_4_4944315_bgbmin.cif
# energy = 0.285524
#FD = 24.32 T-atoms/1000 Angstroms^3

_cell_length_a           29.9082
_cell_length_b           8.2653
_cell_length_c           10.6444
_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 0.21805 0.14715 0.09816
O O_11_1 0.29126 0.50000 0.00000
O O_11_2 0.25000 0.25000 0.00000
O O_11_3 0.23593 0.10866 0.25000
O O_12_1 0.16986 0.23044 0.11482
Si Si2 0.14974 0.40803 0.11701
O O_22_1 0.32767 0.00000 0.00000
O O_22_2 0.16188 0.49442 0.25000
O O_23_1 0.09609 0.40102 0.09897
Si Si3 0.04856 0.50000 0.10995
O O_33_1 0.04650 0.50662 0.25000
O O_33_2 0.00000 0.40849 0.09144
O O_34_1 0.05096 0.69839 0.08989
Si Si4 0.44882 0.39372 0.11464
O O_44_1 0.07410 0.00000 0.00000
O O_44_2 0.42497 0.43013 0.25000
O O_44_3 0.50000 0.45293 0.12449

_iza_sc_Energy_eV_TO2 = 0.285524

_iza_sc_FrameworkDensity = 24.322606

_iza_sc_avgTD10 = 1021.750

loop_
_iza_sc_CoordinationSequence
1 4 11 24 44 74 110 145 181 224 278 347 425 502 579 660 
1 4 10 22 40 64 97 136 178 226 281 340 405 479 560 648 
1 4 8 15 31 56 85 121 172 233 290 343 402 472 554 645 
1 4 8 13 23 43 72 108 155 213 276 336 388 441 511 602

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.8
4.6.4.8.8_{3}.12
4.4.4.8.4.10_{2}
4.4.4.10.4.10_{2}

#MMJT_TO_anneal_parms 39 29.908218038 8.265328996 10.644351191 0.218047389 0.147148760 0.098159110 0.149737817 0.408029184 0.117006585 0.048560387 0.499999285 0.109949296 0.448820330 0.393723808 0.114636979 0.291257116 0.235932807 0.108663362 0.169864611 0.230442844 0.114817336 0.327668248 0.161884571 0.494415201 0.096092463 0.401017052 0.098966390 0.046500048 0.506621756 0.408485332 0.091440328 0.050964757 0.698385982 0.089887461 0.074097698 0.424972332 0.430130359 0.452933004 0.124492118 0.285523932
# Graph Descriptor
# 63
# 4
# 0 0 0 0 
# 13
# 0 9 0
# 0 17 0
# 0 18 0
# 0 0 1
# 1 10 1
# 1 18 1
# 1 0 2
# 2 18 2
# 2 23 2
# 2 25 3
# 3 10 3
# 3 18 3
# 3 24 3