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63_4_38000552 Dupes Run TOTOPOL

Structure Data

Name

63_4_38000552

Type Code

n/a

Spacegroup

C m c m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

21.759

UC volume (Å³)

2206.001

avg. TD₁₀

1037

Lattice Parameters

8.277

26.559

10.035

90.000

Topological Data

CS and VS

CS T1	1 4 12 26 44 67 96 131 174 220 269 323 387 457 524 602
VS T1	6.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}
CS T2	1 4 10 22 41 66 96 130 171 217 265 322 386 449 520 604
VS T2	4.5.4.7.6_{2}.7
CS T3	1 4 12 24 44 69 96 131 174 220 267 323 387 453 528 608
VS T3	5.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}
CS T4	1 4 12 25 43 66 98 135 172 216 270 327 385 452 528 603
VS T4	5.6_{2}.6.6_{2}.6_{2}.8

Topological Spheres data

D_i	D_f	D_sf
4.01	2.66	1.38

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_63_4_38000552_bgbmin.cif
# energy = 0.011673
#FD = 21.76 T-atoms/1000 Angstroms^3

_cell_length_a           8.2774
_cell_length_b           26.5590
_cell_length_c           10.0346
_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 0.18218 0.04779 0.09724
O O_11_1 0.29248 0.50000 0.00000
O O_11_2 0.21264 0.03055 0.25000
O O_11_3 0.00000 0.06920 0.08152
O O_12_1 0.31017 0.09131 0.05747
Si Si2 0.18052 0.35180 0.00000
O O_22_1 0.00000 0.34145 0.05654
O O_23_1 0.30990 0.34450 0.11869
O O_24_1 0.28094 0.18768 0.11822
Si Si3 0.32489 0.30932 0.25000
O O_33_1 0.50000 0.28192 0.25000
O O_34_1 0.18200 0.26717 0.25000
Si Si4 0.18464 0.20600 0.25000
O O_44_1 0.00000 0.18459 0.25000

_iza_sc_Energy_eV_TO2 = 0.011673

_iza_sc_FrameworkDensity = 21.758718

_iza_sc_avgTD10 = 1036.000

loop_
_iza_sc_CoordinationSequence
1 4 10 22 41 66 96 130 171 217 265 322 386 449 520 604 
1 4 12 25 43 66 98 135 172 216 270 327 385 452 528 603 
1 4 12 26 44 67 96 131 174 220 269 323 387 457 524 602 
1 4 12 24 44 69 96 131 174 220 267 323 387 453 528 608

loop_
_iza_sc_VertexSymbols
4.5.4.7.6_{2}.7
5.6_{2}.6.6_{2}.6_{2}.8
6.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}
5.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 33 8.277420010 26.559036100 10.034612947 0.182181684 0.047788915 0.097243271 0.180520329 0.351796667 0.000000568 0.324885299 0.309321155 0.184638776 0.206003602 0.292483761 0.212635877 0.030554192 0.069199587 0.081519612 0.310174941 0.091309556 0.057466373 0.341450861 0.056540248 0.309904780 0.344499060 0.118694197 0.280936583 0.187675093 0.118220768 0.281922649 0.181996394 0.267169375 0.184589577 0.011673092
# Graph Descriptor
# 63
# 4
# 0 0 10 10 
# 10
# 0 9 0
# 0 18 0
# 0 23 0
# 0 17 1
# 1 23 1
# 1 0 2
# 1 17 3
# 2 6 2
# 2 0 3
# 3 5 3