Viewer

194_6_104453458 Dupes Run TOTOPOL

Structure Data

Name

194_6_104453458

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

14.721

UC volume (Å³)

9782.192

avg. TD₁₀

608

Lattice Parameters

26.335

16.286

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 16 24 35 54 78 98 116 147 194 242 284 326 374
VS T1	4.4.4.6.6.8
CS T2	1 4 9 17 29 43 55 68 92 128 165 198 236 286 342 392
VS T2	4.4.4.6.8.8_{5}
CS T3	1 4 8 14 24 36 51 73 99 124 150 181 221 271 320 356
VS T3	4.4.4.6.4.8_{5}
CS T4	1 4 9 16 28 43 57 75 100 130 155 181 224 279 329 368
VS T4	4.4.4.6.6.6_{2}
CS T5	1 4 9 18 31 45 60 78 101 127 156 192 232 275 325 377
VS T5	4.4.4.8.8_{3}.12_{3}
CS T6	1 4 10 19 28 41 61 81 100 121 150 190 233 275 316 363
VS T6	4.6.4.8.6_{2}.8

Topological Spheres data

D_i	D_f	D_sf
15.89	15.05	3.81

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_104453458_bgbmin.cif
# energy = 0.272999
#FD = 14.72 T-atoms/1000 Angstroms^3

_cell_length_a           26.3355
_cell_length_b           26.3355
_cell_length_c           16.2863
_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 0.41369 0.47994 0.00000
O O_11_1 0.45394 0.45394 0.00000
O O_11_2 0.45170 0.54830 0.02504
O O_12_1 0.36942 0.43988 0.05514
O O_13_1 0.39080 0.46831 -0.09784
Si Si2 0.33275 0.40749 0.12198
O O_23_1 0.35923 0.36447 0.15584
O O_24_1 0.27056 0.37603 0.08134
O O_25_1 0.33818 0.46114 0.17287
Si Si3 0.40948 0.34143 0.14947
O O_33_1 0.42286 0.33176 0.25000
O O_34_1 0.28285 0.38672 -0.08651
Si Si4 0.26580 0.41105 0.00000
O O_44_1 0.19807 0.39614 -0.00748
O O_46_1 0.30809 0.48260 -0.01091
Si Si5 0.36071 0.53191 0.16993
O O_55_1 0.33729 0.54802 0.25000
O O_55_2 0.43113 0.56887 0.17047
O O_56_1 0.33594 0.55535 0.09769
Si Si6 0.55253 0.33303 0.00000
O O_66_1 0.60082 0.39918 0.03636
O O_66_2 0.56877 0.28439 0.03172

_iza_sc_Energy_eV_TO2 = 0.272999

_iza_sc_FrameworkDensity = 14.720657

_iza_sc_avgTD10 = 606.833

loop_
_iza_sc_CoordinationSequence
1 4 8 14 24 36 51 73 99 124 150 181 221 271 320 356 
1 4 9 16 28 43 57 75 100 130 155 181 224 279 329 368 
1 4 10 19 28 41 61 81 100 121 150 190 233 275 316 363 
1 4 9 18 31 45 60 78 101 127 156 192 232 275 325 377 
1 4 9 16 24 35 54 78 98 116 147 194 242 284 326 374 
1 4 9 17 29 43 55 68 92 128 165 198 236 286 342 392

loop_
_iza_sc_VertexSymbols
4.4.4.6.4.8_{5}
4.4.4.6.6.6_{2}
4.6.4.8.6_{2}.8
4.4.4.8.8_{3}.12_{3}
4.4.4.6.6.8
4.4.4.6.8.8_{5}

#MMJT_TO_anneal_parms 59 26.335452701 16.286324884 0.413688291 0.479940748 0.000000061 0.332750399 0.407494912 0.121975804 0.409475497 0.341426218 0.149470220 0.265801226 0.411053266 0.000002393 0.360712700 0.531914137 0.169927105 0.552532738 0.333028225 0.000000418 0.453935229 0.548299471 0.025038947 0.369415481 0.439879096 0.055143706 0.390803772 0.468310626 -0.097844153 0.359226968 0.364471836 0.155841720 0.270563006 0.376025405 0.081341266 0.338182784 0.461142500 0.172871462 0.422861758 0.331759986 0.282854386 0.386723102 -0.086509552 0.396136632 -0.007479596 0.308093935 0.482602633 -0.010913857 0.337292679 0.548015891 0.568869278 0.170469794 0.335936365 0.555347977 0.097688391 0.399176334 0.036360579 0.284385308 0.031722309 0.272999107
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 16
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 0 2
# 1 0 3
# 1 0 4
# 2 26 2
# 2 7 3
# 3 35 3
# 3 7 5
# 4 26 4
# 4 34 4
# 4 7 5
# 5 34 5
# 5 37 5