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194_6_148756797 Dupes Run TOTOPOL

Structure Data

Name

194_6_148756797

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.19

FD (T/1000 Å³)

19.758

UC volume (Å³)

7288.343

avg. TD₁₀

790

Lattice Parameters

21.679

17.907

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 37 56 76 99 129 165 203 242 287 341 398 452
VS T1	4.6.4.8_{2}.6.6
CS T2	1 4 9 17 30 49 72 98 129 165 203 243 290 343 396 450
VS T2	4.4.4.6.6.12
CS T3	1 4 10 21 35 51 74 103 131 160 200 249 294 336 388 452
VS T3	4.6_{2}.4.8_{3}.8_{2}.8_{3}

Topological Spheres data

D_i	D_f	D_sf
8.28	7.05	2.28

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_148756797_bgbmin.cif
# energy = 0.187314
#FD = 19.76 T-atoms/1000 Angstroms^3

_cell_length_a           21.6788
_cell_length_b           21.6788
_cell_length_c           17.9072
_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 0.35012 0.39845 0.17251
O O_11_1 0.32595 0.35657 0.25000
O O_12_1 0.42285 0.39937 0.14528
O O_13_1 0.36215 0.47756 0.18241
O O_14_1 0.28561 0.35713 0.11799
Si Si2 0.43546 0.33142 0.15845
O O_22_1 0.46159 0.33306 0.25000
O O_25_1 0.35511 0.26232 0.14855
O O_26_1 0.48583 0.33165 0.08524
Si Si3 0.33462 0.52105 0.13991
O O_33_1 0.39379 0.60621 0.14583
O O_33_2 0.25160 0.50319 0.15910
O O_36_1 0.34032 0.48633 0.06461
Si Si4 0.21780 0.29651 0.08015
O O_44_1 0.14551 0.29102 0.11408
O O_45_1 0.22141 0.22554 0.09641
O O_45_2 0.31668 0.22522 0.00720
Si Si5 0.28885 0.21195 0.09205
O O_55_1 0.26009 0.13005 0.11363
Si Si6 0.33347 0.52255 0.00000
O O_66_1 0.39670 0.60330 -0.00202
O O_66_2 0.26200 0.52400 0.00887

_iza_sc_Energy_eV_TO2 = 0.187314

_iza_sc_FrameworkDensity = 19.757599

_iza_sc_avgTD10 = 789.333

loop_
_iza_sc_CoordinationSequence
1 4 10 21 35 51 74 103 131 160 200 249 294 336 388 452 
1 4 10 21 35 51 74 103 131 160 200 249 294 336 388 452 
1 4 10 21 37 56 76 99 129 165 203 242 287 341 398 452 
1 4 9 17 30 49 72 98 129 165 203 243 290 343 396 450 
1 4 9 17 30 49 72 98 129 165 203 243 290 343 396 450 
1 4 10 21 37 56 76 99 129 165 203 242 287 341 398 452

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.8_{3}.8_{2}.8_{3}
4.6_{2}.4.8_{3}.8_{2}.8_{3}
4.6.4.8_{2}.6.6
4.4.4.6.6.12
4.4.4.6.6.12
4.6.4.8_{2}.6.6

#MMJT_TO_anneal_parms 60 21.678813081 17.907159446 0.350116941 0.398447537 0.172508272 0.435458081 0.331418974 0.158453478 0.334619139 0.521049652 0.139910950 0.217802959 0.296506337 0.080145949 0.288850575 0.211953163 0.092048609 0.333465138 0.522545587 0.000000043 0.325950673 0.356574366 0.422852095 0.399366056 0.145276780 0.362145390 0.477559962 0.182408192 0.285612089 0.357132172 0.117986352 0.461594056 0.333057587 0.355110023 0.262321065 0.148553024 0.485829510 0.331650761 0.085235416 0.606207759 0.145832818 0.503194070 0.159099594 0.340323428 0.486326514 0.064610342 0.291018803 0.114083478 0.221409309 0.225541492 0.096406928 0.316681586 0.225222110 0.007202021 0.130045817 0.113631532 0.603295461 -0.002018682 0.523997391 0.008866180 0.187313966
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 16
# 0 26 0
# 0 0 1
# 0 0 2
# 0 0 3
# 1 26 1
# 1 0 4
# 1 7 5
# 2 34 2
# 2 35 2
# 2 0 5
# 3 35 3
# 3 0 4
# 3 7 4
# 4 37 4
# 5 34 5
# 5 35 5