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63_4_3613695 Dupes Run TOTOPOL

Structure Data

Name

63_4_3613695

Type Code

n/a

Spacegroup

C m c m

Energy (eV/TO₂)

0.54

FD (T/1000 Å³)

26.040

UC volume (Å³)

2457.741

avg. TD₁₀

950

Lattice Parameters

29.839

5.043

16.333

90.000

Topological Data

CS and VS

CS T1	1 4 11 23 41 62 89 123 158 201 249 299 357 421 486 557
VS T1	4.6_{2}.6.6.6_{2}.6_{2}
CS T2	1 4 10 22 39 59 87 120 153 194 241 290 349 412 475 550
VS T2	4.6.4.6.6.8_{2}
CS T3	1 4 11 24 41 62 90 122 157 201 250 300 359 422 484 557
VS T3	4.6_{3}.6.6.6.6
CS T4	1 4 11 23 40 61 87 119 154 197 245 292 350 416 480 553
VS T4	4.6.6.6_{3}.6_{2}.8_{2}

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_3613695_bgbmin.cif
# energy = 0.538130
#FD = 26.04 T-atoms/1000 Angstroms^3

_cell_length_a           29.8386
_cell_length_b           5.0430
_cell_length_c           16.3331
_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 0.32865 0.21132 0.00000
O O_11_1 0.21018 0.50000 0.00000
O O_11_2 0.19070 0.00000 0.00000
O O_12_1 0.12359 0.68526 -0.05071
O O_13_1 0.18578 0.64124 -0.09460
Si Si2 0.41962 0.00001 0.07846
O O_22_1 0.04740 0.50000 0.00000
O O_24_1 0.08737 -0.19185 0.11093
O O_24_2 0.44175 -0.18163 0.14899
Si Si3 0.27724 0.00001 0.15581
O O_33_1 0.29371 -0.04012 0.25000
O O_33_2 0.23216 -0.18124 0.14201
Si Si4 0.04900 0.00002 0.15483
O O_44_1 0.04738 -0.08200 0.25000
O O_44_2 0.00000 -0.06219 0.11523

_iza_sc_Energy_eV_TO2 = 0.538130

_iza_sc_FrameworkDensity = 26.039854

_iza_sc_avgTD10 = 949.250

loop_
_iza_sc_CoordinationSequence
1 4 11 23 40 61 87 119 154 197 245 292 350 416 480 553 
1 4 11 23 41 62 89 123 158 201 249 299 357 421 486 557 
1 4 10 22 39 59 87 120 153 194 241 290 349 412 475 550 
1 4 11 24 41 62 90 122 157 201 250 300 359 422 484 557

loop_
_iza_sc_VertexSymbols
4.6.6.6_{3}.6_{2}.8_{2}
4.6_{2}.6.6.6_{2}.6_{2}
4.6.4.6.6.8_{2}
4.6_{3}.6.6.6.6

#MMJT_TO_anneal_parms 39 29.838587227 5.043049662 16.333149125 0.328651068 0.211322026 0.000000024 0.419622274 0.000013758 0.078462288 0.277238854 0.000005549 0.155811871 0.048996597 0.000024902 0.154827612 0.210182656 0.190703266 0.123586309 0.685262099 -0.050710139 0.185781059 0.641244227 -0.094601447 0.047395288 0.087365105 -0.191846688 0.110929389 0.441746438 -0.181628168 0.148987465 0.293714640 -0.040122575 0.232164114 -0.181241960 0.142014907 0.047378265 -0.081996202 -0.062190922 0.115230879 0.538129656
# Graph Descriptor
# 63
# 4
# 0 0 0 0 
# 11
# 0 9 0
# 0 10 0
# 0 9 1
# 0 9 2
# 1 9 1
# 1 25 3
# 1 26 3
# 2 18 2
# 2 25 2
# 3 18 3
# 3 23 3