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194_6_142828561 Dupes Run TOTOPOL

Structure Data

Name

194_6_142828561

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

24.390

UC volume (Å³)

5904.121

avg. TD₁₀

1085

Lattice Parameters

19.498

17.932

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 17 37 62 89 130 185 241 300 373 452 520 591 691
VS T1	3.4.4.8.8_{2}.10
CS T2	1 4 10 20 36 63 99 138 185 243 302 364 439 528 614 692
VS T2	3.6.8.8.8.10
CS T3	1 4 9 21 41 64 91 137 193 238 296 378 448 510 599 701
VS T3	3.10_{3}.4.8_{2}.8_{2}.10_{2}
CS T4	1 4 10 20 36 65 100 133 183 246 307 372 447 525 610 702
VS T4	3.10.6.8_{2}.8_{2}.8_{2}
CS T5	1 4 8 17 35 60 94 135 178 227 287 357 431 511 605 706
VS T5	3.4.4.8.8_{3}.10
CS T6	1 4 9 20 37 61 96 141 186 232 295 366 438 523 623 718
VS T6	3.8_{2}.4.6.8_{4}.10

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_142828561_bgbmin.cif
# energy = 0.999996
#FD = 24.39 T-atoms/1000 Angstroms^3

_cell_length_a           19.4983
_cell_length_b           19.4983
_cell_length_c           17.9321
_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 0.35179 0.50599 0.16578
O O_11_1 0.30367 0.47768 0.25000
O O_11_2 0.40414 0.59586 0.18027
O O_12_1 0.40713 0.46642 0.15702
O O_13_1 0.32439 0.52164 0.07467
Si Si2 0.41568 0.42408 0.08082
O O_22_1 0.51656 0.48344 0.06402
O O_23_1 0.36795 0.44980 0.03527
O O_24_1 0.34744 0.31338 0.05857
Si Si3 0.30079 0.46083 0.00005
O O_33_1 0.20364 0.40728 0.01501
O O_35_1 0.47216 0.32431 0.09563
Si Si4 0.28784 0.22084 0.09216
O O_44_1 0.27650 0.13825 0.05101
O O_45_1 0.33409 0.22807 0.16715
O O_46_1 0.20152 0.21429 0.10840
Si Si5 0.40301 0.31335 0.16926
O O_55_1 0.44617 0.32617 0.25000
O O_56_1 0.31769 0.33075 0.18178
Si Si6 0.21662 0.27846 0.17308
O O_66_1 0.18640 0.22961 0.25000
O O_66_2 0.16114 0.32229 0.16009

_iza_sc_Energy_eV_TO2 = 0.999996

_iza_sc_FrameworkDensity = 24.389784

_iza_sc_avgTD10 = 1083.833

loop_
_iza_sc_CoordinationSequence
1 4 8 17 37 62 89 130 185 241 300 373 452 520 591 691 
1 4 9 21 41 64 91 137 193 238 296 378 448 510 599 701 
1 4 10 20 36 63 99 138 185 243 302 364 439 528 614 692 
1 4 10 20 36 65 100 133 183 246 307 372 447 525 610 702 
1 4 9 20 37 61 96 141 186 232 295 366 438 523 623 718 
1 4 8 17 35 60 94 135 178 227 287 357 431 511 605 706

loop_
_iza_sc_VertexSymbols
3.4.4.8.8_{2}.10
3.10_{3}.4.8_{2}.8_{2}.10_{2}
3.6.8.8.8.10
3.10.6.8_{2}.8_{2}.8_{2}
3.8_{2}.4.6.8_{4}.10
3.4.4.8.8_{3}.10

#MMJT_TO_anneal_parms 60 19.498296945 17.932075281 0.351787620 0.505994815 0.165784040 0.415677721 0.424077249 0.080821147 0.300787983 0.460831124 0.000046110 0.287836774 0.220843902 0.092161787 0.403005823 0.313347314 0.169258515 0.216616947 0.278463536 0.173083013 0.303669353 0.477682393 0.595857613 0.180272504 0.407127854 0.466421386 0.157024577 0.324390473 0.521641379 0.074673891 0.483443378 0.064015028 0.367948190 0.449798458 0.035270278 0.347436203 0.313377794 0.058569974 0.407277985 0.015009887 0.472158367 0.324311968 0.095633064 0.138251720 0.051009568 0.334086508 0.228066165 0.167147733 0.201518245 0.214291214 0.108397421 0.446166649 0.326172018 0.317689234 0.330750664 0.181780588 0.186403992 0.229613971 0.322289644 0.160092075 0.999995676
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 16
# 0 26 0
# 0 34 0
# 0 0 1
# 0 0 2
# 1 34 1
# 1 0 2
# 1 0 3
# 2 35 2
# 2 7 4
# 3 37 3
# 3 0 4
# 3 0 5
# 4 26 4
# 4 0 5
# 5 26 5
# 5 35 5