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63_4_40632698 Dupes Run TOTOPOL

Structure Data

Name

63_4_40632698

Type Code

n/a

Spacegroup

C m c m

Energy (eV/TO₂)

0.03

FD (T/1000 Å³)

17.354

UC volume (Å³)

2304.867

avg. TD₁₀

870

Lattice Parameters

13.880

17.029

9.752

90.000

Topological Data

CS and VS

CS T1	1 4 10 21 38 57 80 112 144 178 224 273 320 373 436 504
VS T1	4_{2}.6_{2}.6.6_{2}.6.6_{2}
CS T2	1 4 10 20 36 58 80 108 146 182 222 268 318 380 436 494
VS T2	4_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}
CS T3	1 4 10 21 37 57 81 109 144 184 222 266 322 379 435 497
VS T3	4.8_{3}.4.8_{3}.4.8_{4}

Topological Spheres data

D_i	D_f	D_sf
4.97	3.56	2.22

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_63_4_40632698_bgbmin.cif
# energy = 0.030068
#FD = 17.35 T-atoms/1000 Angstroms^3

_cell_length_a           13.8795
_cell_length_b           17.0291
_cell_length_c           9.7517
_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 0.25000 0.34347 0.02845
O O_11_1 0.25000 0.25000 0.00000
O O_12_1 0.15460 0.36687 0.11408
O O_13_1 0.34542 0.36686 0.11408
O O_14_1 0.24999 0.11122 0.11575
Si Si2 0.11639 0.41176 0.25000
O O_22_1 0.00000 0.41162 0.25000
O O_24_1 0.15433 0.50161 0.25000
Si Si3 0.38360 0.41175 0.25000
O O_33_1 0.50000 0.41163 0.25000
O O_34_1 0.34564 0.50159 0.25000
Si Si4 0.25001 0.05592 0.25000

_iza_sc_Energy_eV_TO2 = 0.030068

_iza_sc_FrameworkDensity = 17.354473

_iza_sc_avgTD10 = 869.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 38 57 80 112 144 178 224 273 320 373 436 504 
1 4 10 21 37 57 81 109 144 184 222 266 322 379 435 497 
1 4 10 21 37 57 81 109 144 184 222 266 322 379 435 497 
1 4 10 20 36 58 80 108 146 182 222 268 318 380 436 494

loop_
_iza_sc_VertexSymbols
4_{2}.6_{2}.6.6_{2}.6.6_{2}
4.8_{3}.4.8_{3}.4.8_{4}
4.8_{3}.4.8_{3}.4.8_{4}
4_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 27 13.879522433 17.029111071 9.751738605 0.250004006 0.343472537 0.028453203 0.116394515 0.411760559 0.383604191 0.411748422 0.250008585 0.055916522 0.154595046 0.366869413 0.114081915 0.345420964 0.366855017 0.114075647 0.249994260 0.111217477 0.115754507 0.411615196 0.154327575 0.501608951 0.411634962 0.345638437 0.501589229 0.030068152
# Graph Descriptor
# 63
# 4
# 0 10 10 10 
# 8
# 0 17 0
# 0 0 1
# 0 0 2
# 0 17 3
# 1 5 1
# 1 7 3
# 2 6 2
# 2 7 3