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194_6_99668718 Dupes Run TOTOPOL

Structure Data

Name

194_6_99668718

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.47

FD (T/1000 Å³)

21.304

UC volume (Å³)

6759.278

avg. TD₁₀

934

Lattice Parameters

23.117

14.605

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 29 44 60 81 114 158 210 272 348 435 519 586
VS T1	4.4.4.6.6.10_{4}
CS T2	1 4 9 18 35 61 91 123 166 223 280 329 380 449 541 639
VS T2	4.4.4.8_{2}.6.6_{2}
CS T3	1 4 9 17 32 58 88 115 151 205 269 335 401 467 536 615
VS T3	4.6.4.6.4.10_{2}
CS T4	1 4 10 20 32 49 77 111 145 183 236 311 397 476 537 583
VS T4	4.6.4.6.8_{2}.12_{14}
CS T5	1 4 9 19 39 68 98 126 162 215 277 334 386 448 531 627
VS T5	4.4.4.8_{2}.6_{2}.12_{4}
CS T6	1 4 10 21 36 59 97 140 179 218 260 316 388 459 528 612
VS T6	4.4.8.8.8.8

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_99668718_bgbmin.cif
# energy = 0.474919
#FD = 21.30 T-atoms/1000 Angstroms^3

_cell_length_a           23.1169
_cell_length_b           23.1169
_cell_length_c           14.6053
_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 0.38954 0.47016 0.00047
O O_11_1 0.41375 0.41375 0.00000
O O_11_2 0.45589 0.54411 0.00342
O O_12_1 0.34340 0.46331 0.09193
O O_13_1 0.34641 0.46332 -0.09303
Si Si2 0.27274 0.40836 0.13906
O O_22_1 0.28257 0.40304 0.25000
O O_22_2 0.21295 0.42589 0.12091
O O_24_1 0.25536 0.34000 0.08760
Si Si3 0.41636 0.27230 0.13969
O O_33_1 0.40022 0.27822 0.25000
O O_33_2 0.45139 0.22570 0.13270
O O_34_1 0.23616 0.34960 -0.07604
Si Si4 0.21107 0.28993 0.00000
O O_44_1 0.13157 0.26315 -0.00533
O O_45_1 0.22680 0.24222 -0.08034
Si Si5 0.19128 0.23839 0.15645
O O_55_1 0.23238 0.26290 0.25000
O O_55_2 0.13256 0.26512 0.15633
O O_56_1 0.14134 0.16897 0.16481
Si Si6 0.11396 0.11130 0.10519
O O_66_1 0.13014 0.13014 0.00000
O O_66_2 0.03631 0.07262 0.12383
O O_66_3 0.15138 0.07569 0.14233

_iza_sc_Energy_eV_TO2 = 0.474919

_iza_sc_FrameworkDensity = 21.304181

_iza_sc_avgTD10 = 933.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 59 97 140 179 218 260 316 388 459 528 612 
1 4 9 19 39 68 98 126 162 215 277 334 386 448 531 627 
1 4 9 18 35 61 91 123 166 223 280 329 380 449 541 639 
1 4 9 17 32 58 88 115 151 205 269 335 401 467 536 615 
1 4 10 20 32 49 77 111 145 183 236 311 397 476 537 583 
1 4 9 17 29 44 60 81 114 158 210 272 348 435 519 586

loop_
_iza_sc_VertexSymbols
4.4.8.8.8.8
4.4.4.8_{2}.6_{2}.12_{4}
4.4.4.8_{2}.6.6_{2}
4.6.4.6.4.10_{2}
4.6.4.6.8_{2}.12_{14}
4.4.4.6.6.10_{4}

#MMJT_TO_anneal_parms 60 23.116850381 14.605273670 0.389542048 0.470157379 0.000472875 0.272741748 0.408357062 0.139056010 0.416360604 0.272303598 0.139690352 0.211065742 0.289928906 0.000001465 0.191283747 0.238391726 0.156452759 0.113964661 0.111296484 0.105189466 0.413754116 0.544108908 0.003417284 0.343400989 0.463313334 0.091929840 0.346413237 0.463318172 -0.093034883 0.282569088 0.403037191 0.425891554 0.120910412 0.255358356 0.339996666 0.087595748 0.400220946 0.278216896 0.225696428 0.132703077 0.236158031 0.349604501 -0.076040282 0.263147173 -0.005333937 0.226803785 0.242220555 -0.080341746 0.232383001 0.262897310 0.265121798 0.156330508 0.141335658 0.168972666 0.164812262 0.130141959 0.072623266 0.123828943 0.075691871 0.142333283 0.474918732
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 35 1
# 1 0 3
# 2 26 2
# 2 37 2
# 2 7 3
# 3 35 3
# 3 7 4
# 4 26 4
# 4 35 4
# 4 0 5
# 5 7 5
# 5 35 5
# 5 37 5