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63_4_21554748 Dupes Run TOTOPOL

Structure Data

Name

63_4_21554748

Type Code

n/a

Spacegroup

C m c m

Energy (eV/TO₂)

0.08

FD (T/1000 Å³)

21.880

UC volume (Å³)

2925.013

avg. TD₁₀

933

Lattice Parameters

16.771

6.617

26.357

90.000

Topological Data

CS and VS

CS T1	1 4 11 21 39 60 89 118 153 195 240 293 341 403 474 539
VS T1	4.5_{2}.5.8_{3}.5.8_{3}
CS T2	1 4 10 23 41 60 87 121 154 192 240 292 348 407 465 536
VS T2	4.4.6_{2}.8_{2}.6_{2}.8_{2}

Topological Spheres data

D_i	D_f	D_sf
4.04	2.70	1.60

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_63_4_21554748_bgbmin.cif
# energy = 0.084880
#FD = 21.88 T-atoms/1000 Angstroms^3

_cell_length_a           16.7712
_cell_length_b           6.6171
_cell_length_c           26.3570
_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 0.08916 0.17364 0.03855
O O_11_1 0.37221 0.50000 0.00000
O O_11_2 0.00000 0.23927 0.01947
O O_12_1 0.35572 -0.12612 0.05297
O O_13_1 0.08013 0.06090 0.09151
Si Si2 0.32803 0.00010 0.10479
O O_23_1 0.36829 0.21353 0.10930
O O_23_2 0.26784 0.52202 0.10574
O O_24_1 0.14564 0.37804 0.15544
Si Si3 0.35463 0.44340 0.12346
O O_34_1 0.37360 0.50040 0.18227
Si Si4 0.09422 0.23057 0.19170
O O_44_1 0.10835 0.29522 0.25000
O O_44_2 0.00000 0.24723 0.17805

_iza_sc_Energy_eV_TO2 = 0.084880

_iza_sc_FrameworkDensity = 21.880306

_iza_sc_avgTD10 = 932.000

loop_
_iza_sc_CoordinationSequence
1 4 10 23 41 60 87 121 154 192 240 292 348 407 465 536 
1 4 11 21 39 60 89 118 153 195 240 293 341 403 474 539 
1 4 11 21 39 60 89 118 153 195 240 293 341 403 474 539 
1 4 10 23 41 60 87 121 154 192 240 292 348 407 465 536

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.8_{2}.6_{2}.8_{2}
4.5_{2}.5.8_{3}.5.8_{3}
4.5_{2}.5.8_{3}.5.8_{3}
4.4.6_{2}.8_{2}.6_{2}.8_{2}

#MMJT_TO_anneal_parms 40 16.771188645 6.617080966 26.357019374 0.089160368 0.173641927 0.038549955 0.328031283 0.000098099 0.104788980 0.354633680 0.443396691 0.123461113 0.094222919 0.230568312 0.191702781 0.372214173 0.239268043 0.019465445 0.355723650 -0.126116000 0.052967430 0.080127658 0.060897975 0.091506818 0.368286600 0.213532872 0.109303962 0.267842014 0.522020085 0.105738515 0.145641470 0.378044575 0.155444652 0.373596513 0.500398322 0.182268277 0.108345662 0.295218931 0.247227104 0.178048885 0.084880122
# Graph Descriptor
# 63
# 4
# 0 0 0 0 
# 10
# 0 9 0
# 0 23 0
# 0 25 1
# 0 26 2
# 1 0 2
# 1 26 2
# 1 26 3
# 2 25 3
# 3 18 3
# 3 23 3