Viewer

194_6_156269296 Dupes Run TOTOPOL

Structure Data

Name

194_6_156269296

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.15

FD (T/1000 Å³)

24.360

UC volume (Å³)

5418.694

avg. TD₁₀

971

Lattice Parameters

15.249

26.909

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 30 49 74 106 147 198 253 311 373 443 530 633
VS T1	4.4.4.8_{2}.6.9
CS T2	1 4 10 21 38 61 88 119 159 211 268 335 417 508 600 690
VS T2	4.6.4.6.8.8_{2}
CS T3	1 4 10 22 43 73 109 148 192 244 307 383 466 550 640 740
VS T3	4.6.4.8.6.8
CS T4	1 4 10 21 36 53 76 111 154 197 247 310 376 447 540 649
VS T4	4.6.4.8.6.8
CS T5	1 4 9 17 30 51 83 125 172 222 281 354 437 521 605 698
VS T5	4.4.4.8_{2}.6.6
CS T6	1 4 8 13 24 44 70 99 132 180 242 304 360 419 500 601
VS T6	4.4.4.4.6.9

Topological Spheres data

D_i	D_f	D_sf
4.95	1.00	1.00

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_156269296_bgbmin.cif
# energy = 0.145444
#FD = 24.36 T-atoms/1000 Angstroms^3

_cell_length_a           15.2486
_cell_length_b           15.2486
_cell_length_c           26.9094
_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 0.33698 0.45483 0.02668
O O_11_1 0.38651 0.38651 0.00000
O O_11_2 0.42396 0.57604 0.01964
O O_11_3 0.21757 0.43514 0.01063
O O_12_1 0.33139 0.43030 0.08681
Si Si2 0.37335 0.43962 0.14419
O O_22_1 0.44229 0.55771 0.15815
O O_23_1 0.43940 0.38349 0.15097
O O_24_1 0.28218 0.38813 0.18414
Si Si3 0.48392 0.33899 0.19354
O O_33_1 0.46240 0.36279 0.25000
O O_33_2 0.60512 0.39488 0.18612
O O_33_3 0.43640 0.21820 0.18639
Si Si4 0.23030 0.26864 0.19710
O O_44_1 0.26846 0.24972 0.25000
O O_44_2 0.10922 0.21844 0.20079
O O_45_1 0.25748 0.21667 0.15221
Si Si5 0.19116 0.18637 0.10224
O O_55_1 0.11608 0.23215 0.10566
O O_55_2 0.12746 0.06373 0.09871
O O_56_1 0.25991 0.23119 0.05156
Si Si6 0.19558 0.19558 0.00000
O O_66_1 0.17566 0.08783 -0.01273

_iza_sc_Energy_eV_TO2 = 0.145444

_iza_sc_FrameworkDensity = 24.360304

_iza_sc_avgTD10 = 969.909

loop_
_iza_sc_CoordinationSequence
1 4 10 22 43 73 109 148 192 244 307 383 466 550 640 740 
1 4 10 21 38 61 88 119 159 211 268 335 417 508 600 690 
1 4 9 17 30 51 83 125 172 222 281 354 437 521 605 698 
1 4 10 21 36 53 76 111 154 197 247 310 376 447 540 649 
1 4 9 17 30 49 74 106 147 198 253 311 373 443 530 633 
1 4 8 13 24 44 70 99 132 180 242 304 360 419 500 601

loop_
_iza_sc_VertexSymbols
4.6.4.8.6.8
4.6.4.6.8.8_{2}
4.4.4.8_{2}.6.6
4.6.4.8.6.8
4.4.4.8_{2}.6.9
4.4.4.4.6.9

#MMJT_TO_anneal_parms 56 15.248552237 26.909360085 0.336977386 0.454830029 0.026675975 0.373350384 0.439616144 0.144191819 0.483919363 0.338989908 0.193535661 0.230300646 0.268644639 0.197101042 0.191159832 0.186370004 0.102237712 0.195583763 0.386513798 0.576041931 0.019636102 0.435139027 0.010625219 0.331389273 0.430300058 0.086810783 0.557707334 0.158149985 0.439404962 0.383490820 0.150974085 0.282177679 0.388125319 0.184140804 0.462398891 0.362786824 0.394878132 0.186123559 0.218198659 0.186389153 0.268461619 0.249719087 0.218442459 0.200785364 0.257477331 0.216673909 0.152206015 0.232150015 0.105660659 0.063729139 0.098707702 0.259908685 0.231194447 0.051560053 0.087830229 -0.012734019 0.145444060
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 4 
# 17
# 0 7 0
# 0 34 0
# 0 35 0
# 0 0 1
# 1 34 1
# 1 0 2
# 1 0 3
# 2 26 2
# 2 34 2
# 2 37 2
# 3 26 3
# 3 35 3
# 3 0 4
# 4 35 4
# 4 37 4
# 4 0 5
# 5 22 5