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194_5_3270314 Dupes Run TOTOPOL

Structure Data

Name

194_5_3270314

Type Code

EAB

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

15.871

UC volume (Å³)

6805.060

avg. TD₁₀

736

Lattice Parameters

13.151

45.434

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 30 49 71 92 115 147 190 238 283 323 363 413
VS T1	4.4.4.6.6.8
CS T2	1 4 10 20 32 46 66 94 128 162 192 222 262 318 382 440
VS T2	4.4.6.6.8.8

Topological Spheres data

D_i	D_f	D_sf
7.28	3.49	2.46

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_194_5_3270314_bgbmin.cif
# energy = 0.011103
#FD = 15.87 T-atoms/1000 Angstroms^3

_cell_length_a           13.1511
_cell_length_b           13.1511
_cell_length_c           45.4336
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 63/m m c'
_symmetry_Int_Tables_number 194

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.33128 0.42904 0.21569
O O_11_1 0.32252 0.39250 0.25000
O O_11_2 0.45986 0.54014 0.20895
O O_11_3 0.23160 0.46319 0.20816
O O_12_1 0.31183 0.31947 0.19542
Si Si2 0.24389 0.24348 0.16662
O O_22_1 0.11658 0.23317 0.16423
O O_22_2 0.22668 0.11334 0.16947
O O_23_1 0.31903 0.30696 0.13738
Si Si3 0.43077 0.33127 0.11742
O O_33_1 0.53863 0.46137 0.12459
O O_33_2 0.46912 0.23456 0.12487
O O_34_1 0.39560 0.32272 0.08309
Si Si4 0.42965 0.33131 0.04866
O O_44_1 0.53978 0.46022 0.04157
O O_44_2 0.46398 0.23199 0.04076
O O_45_1 0.31818 0.31063 0.02910
Si Si5 0.24346 0.24346 0.00000
O O_55_1 0.22949 0.11474 -0.00208

_iza_sc_Energy_eV_TO2 = 0.011103

_iza_sc_FrameworkDensity = 15.870552

_iza_sc_avgTD10 = 735.000

loop_
_iza_sc_CoordinationSequence
1 4 9 17 30 49 71 92 115 147 190 238 283 323 363 413 
1 4 10 20 32 46 66 94 128 162 192 222 262 318 382 440 
1 4 9 17 30 49 71 92 115 147 190 238 283 323 363 413 
1 4 9 17 30 49 71 92 115 147 190 238 283 323 363 413 
1 4 10 20 32 46 66 94 128 162 192 222 262 318 382 440

loop_
_iza_sc_VertexSymbols
4.4.4.6.6.8
4.4.6.6.8.8
4.4.4.6.6.8
4.4.4.6.6.8
4.4.6.6.8.8

#MMJT_TO_anneal_parms 47 13.151103761 45.433551699 0.331282333 0.429043508 0.215687075 0.243892360 0.243482794 0.166621805 0.430765284 0.331268804 0.117420755 0.429645971 0.331306582 0.048664994 0.243459975 0.322523978 0.392496801 0.540136117 0.208953300 0.463193468 0.208161426 0.311830884 0.319472438 0.195420017 0.233167387 0.164234438 0.113339148 0.169466878 0.319026336 0.306964768 0.137376801 0.461365337 0.124586708 0.234561389 0.124869989 0.395600109 0.322721826 0.083086427 0.460217514 0.041568075 0.231990258 0.040764606 0.318182526 0.310628579 0.029095101 0.114743784 -0.002077693 0.011102790
# Graph Descriptor
# 194
# 5
# 0 0 0 0 4 
# 14
# 0 26 0
# 0 34 0
# 0 35 0
# 0 0 1
# 1 35 1
# 1 37 1
# 1 0 2
# 2 34 2
# 2 37 2
# 2 0 3
# 3 34 3
# 3 37 3
# 3 0 4
# 4 22 4