Viewer

194_6_94846583 Dupes Run TOTOPOL

Structure Data

Name

194_6_94846583

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.21

FD (T/1000 Å³)

14.581

UC volume (Å³)

9876.055

avg. TD₁₀

555

Lattice Parameters

29.034

13.528

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 18 30 40 51 68 88 109 133 160 189 221 261 312
VS T1	4.4.4.6.8_{2}.8_{2}
CS T2	1 4 10 18 26 39 58 78 98 116 135 159 190 235 283 317
VS T2	4.6.4.8_{3}.8.8_{2}
CS T3	1 4 9 18 31 44 58 76 95 113 134 164 203 241 276 322
VS T3	4.4.4.8_{3}.6_{2}.8
CS T4	1 4 9 18 32 46 55 62 77 106 139 163 185 220 268 318
VS T4	4.4.4.8_{2}.12.0
CS T5	1 4 9 16 25 36 48 61 77 97 120 146 177 212 248 287
VS T5	4.4.4.8_{5}.6.6
CS T6	1 4 8 15 27 39 53 75 97 114 132 155 189 233 276 318
VS T6	4.4.4.6_{2}.4.8

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 1.017

data_194_6_94846583_bgbmin.cif
# energy = 0.206874
#FD = 14.58 T-atoms/1000 Angstroms^3

_cell_length_a           29.0344
_cell_length_b           29.0344
_cell_length_c           13.5278
_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 0.43974 0.45295 0.11222
O O_11_1 0.45311 0.45311 0.00000
O O_11_2 0.49680 0.50320 0.15700
O O_12_1 0.42180 0.39130 0.14808
O O_13_1 0.38607 0.46109 0.11185
Si Si2 0.44865 0.35309 0.13639
O O_22_1 0.45732 0.33699 0.25000
O O_23_1 0.50298 0.39021 0.07752
O O_24_1 0.41974 0.30181 0.05810
Si Si3 0.39344 0.51090 0.04262
O O_33_1 0.45318 0.54682 0.06009
O O_35_1 0.36614 0.54465 0.08410
Si Si4 0.27547 0.45228 0.00000
O O_44_1 0.21125 0.42251 -0.01867
O O_45_1 0.28434 0.45943 0.11832
O O_46_1 0.30117 0.50877 -0.06404
Si Si5 0.31058 0.52175 0.13691
O O_55_1 0.32273 0.53584 0.25000
O O_55_2 0.27226 0.54453 0.09793
Si Si6 0.56314 0.33134 0.13348
O O_66_1 0.54777 0.33165 0.25000
O O_66_2 0.60701 0.39299 0.09958
O O_66_3 0.59217 0.29609 0.12606

_iza_sc_Energy_eV_TO2 = 0.206874

_iza_sc_FrameworkDensity = 14.580783

_iza_sc_avgTD10 = 554.167

loop_
_iza_sc_CoordinationSequence
1 4 8 15 27 39 53 75 97 114 132 155 189 233 276 318 
1 4 10 18 26 39 58 78 98 116 135 159 190 235 283 317 
1 4 9 18 31 44 58 76 95 113 134 164 203 241 276 322 
1 4 9 18 30 40 51 68 88 109 133 160 189 221 261 312 
1 4 9 18 32 46 55 62 77 106 139 163 185 220 268 318 
1 4 9 16 25 36 48 61 77 97 120 146 177 212 248 287

loop_
_iza_sc_VertexSymbols
4.4.4.6_{2}.4.8
4.6.4.8_{3}.8.8_{2}
4.4.4.8_{3}.6_{2}.8
4.4.4.6.8_{2}.8_{2}
4.4.4.8_{2}.12.0
4.4.4.8_{5}.6.6

#MMJT_TO_anneal_parms 60 29.034383980 13.527756797 0.439741407 0.452947521 0.112219481 0.448648674 0.353092689 0.136393634 0.393439523 0.510899272 0.042615156 0.275470937 0.452284714 0.000000679 0.310578368 0.521753562 0.136913167 0.563140572 0.331337361 0.133482066 0.453106163 0.503202315 0.156997124 0.421801145 0.391304468 0.148081361 0.386072904 0.461086298 0.111851755 0.457319674 0.336994217 0.502980458 0.390210750 0.077520779 0.419744487 0.301809732 0.058095002 0.546822828 0.060093022 0.366142538 0.544651639 0.084098279 0.422508126 -0.018667897 0.284341516 0.459429867 0.118316814 0.301168434 0.508774802 -0.064038768 0.322729473 0.535842804 0.544529768 0.097933090 0.547769048 0.331650719 0.392991047 0.099578400 0.296086907 0.126056499 0.206873689
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 0 2
# 1 26 1
# 1 7 2
# 1 7 3
# 2 34 2
# 2 0 4
# 3 35 3
# 3 0 4
# 3 7 5
# 4 26 4
# 4 35 4
# 5 26 5
# 5 34 5
# 5 37 5