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194_4_101468 Dupes Run TOTOPOL

Structure Data

Name

194_4_101468

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.00

FD (T/1000 Å³)

20.210

UC volume (Å³)

3166.793

avg. TD₁₀

961

Lattice Parameters

11.406

28.108

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 22 40 64 89 119 160 207 256 307 361 422 494 570
VS T1	4.5.5.8.5.8
CS T2	1 4 9 18 36 66 87 109 152 202 246 297 363 427 482 556
VS T2	4.5.4.5.4.5
CS T3	1 4 10 20 35 57 85 120 160 202 247 299 360 426 495 566
VS T3	4.5.4.6.6.6
CS T4	1 4 11 23 40 63 91 125 162 204 253 306 365 428 494 569
VS T4	4.5.5.6.6.8

Topological Spheres data

D_i	D_f	D_sf
4.91	2.68	1.63

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_194_4_101468_bgbmin.cif
# energy = 0.004792
#FD = 20.21 T-atoms/1000 Angstroms^3

_cell_length_a           11.4059
_cell_length_b           11.4059
_cell_length_c           28.1080
_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 0.39764 0.33453 0.04947
O O_11_1 0.31754 0.31754 0.00000
O O_11_2 0.55725 0.44275 0.04231
O O_11_3 0.37900 0.18950 0.06533
O O_12_1 0.33578 0.38831 0.09030
Si Si2 0.33425 0.40520 0.14747
O O_22_1 0.43860 0.56140 0.16161
O O_22_2 0.18238 0.36475 0.16448
O O_24_1 0.38178 0.30781 0.17316
Si Si3 0.00000 0.00000 0.19258
O O_33_1 0.00000 0.00000 0.25000
O O_34_1 0.15387 0.07693 0.17288
Si Si4 0.30632 0.15316 0.19251
O O_44_1 0.30552 0.15276 0.25000

_iza_sc_Energy_eV_TO2 = 0.004792

_iza_sc_FrameworkDensity = 20.209634

_iza_sc_avgTD10 = 959.812

loop_
_iza_sc_CoordinationSequence
1 4 10 20 35 57 85 120 160 202 247 299 360 426 495 566 
1 4 11 23 40 63 91 125 162 204 253 306 365 428 494 569 
1 4 9 18 36 66 87 109 152 202 246 297 363 427 482 556 
1 4 11 22 40 64 89 119 160 207 256 307 361 422 494 570

loop_
_iza_sc_VertexSymbols
4.5.4.6.6.6
4.5.5.6.6.8
4.5.4.5.4.5
4.5.5.8.5.8

#MMJT_TO_anneal_parms 29 11.405917762 28.108031062 0.397636044 0.334525857 0.049465024 0.334247752 0.405200911 0.147469267 0.192575397 0.153162074 0.192509648 0.317537285 0.442753780 0.042307918 0.189500815 0.065326578 0.335777844 0.388306832 0.090299514 0.561402445 0.161609483 0.364751307 0.164477481 0.381783322 0.307806809 0.173164822 0.076934481 0.172875249 0.152762077 0.004792428
# Graph Descriptor
# 194
# 4
# 0 0 1 16 
# 10
# 0 7 0
# 0 34 0
# 0 37 0
# 0 0 1
# 1 34 1
# 1 35 1
# 1 0 3
# 2 14 2
# 2 0 3
# 3 18 3