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194_6_187855189 Dupes Run TOTOPOL

Structure Data

Name

194_6_187855189

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.19

FD (T/1000 Å³)

23.281

UC volume (Å³)

5669.898

avg. TD₁₀

856

Lattice Parameters

14.280

32.107

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 19 32 51 76 106 142 190 250 312 364 408 462 540
VS T1	4.6.4.6.6.10
CS T2	1 4 9 16 27 45 70 101 137 175 215 263 324 393 458 517
VS T2	4.6.4.6.4.8
CS T3	1 4 10 21 38 61 89 121 156 195 241 295 357 425 499 579
VS T3	4.4.6.8.6.8
CS T4	1 4 9 18 33 52 75 106 146 189 229 273 332 405 479 546
VS T4	4.4.4.6.8.12_{2}
CS T5	1 4 9 18 32 51 74 103 143 189 235 283 337 397 465 539
VS T5	4.4.4.6.8.12_{2}
CS T6	1 4 9 16 26 44 72 105 139 174 216 268 325 384 446 517
VS T6	4.6.4.6.4.8_{2}

Topological Spheres data

D_i	D_f	D_sf
6.09	1.11	1.10

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_187855189_bgbmin.cif
# energy = 0.194695
#FD = 23.28 T-atoms/1000 Angstroms^3

_cell_length_a           14.2799
_cell_length_b           14.2799
_cell_length_c           32.1066
_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 0.33061 0.45639 0.00000
O O_11_1 0.36616 0.36616 0.00000
O O_11_2 0.42289 0.57711 0.01476
O O_11_3 0.20763 0.41525 0.01593
O O_12_1 0.46057 0.32542 0.05174
Si Si2 0.35871 0.27568 0.08573
O O_22_1 0.28894 0.14447 0.07811
O O_23_1 0.28869 0.33746 0.07817
O O_24_1 0.39257 0.29477 0.13604
Si Si3 0.33131 0.45947 0.09821
O O_33_1 0.45860 0.54140 0.08863
O O_33_2 0.25545 0.51089 0.08582
O O_35_1 0.32291 0.44638 0.14596
Si Si4 0.37764 0.28459 0.18824
O O_44_1 0.43861 0.21931 0.20601
O O_45_1 0.40457 0.40122 0.20846
O O_46_1 0.25754 0.22031 0.20549
Si Si5 0.33530 0.46360 0.19357
O O_55_1 0.40851 0.59149 0.20309
O O_55_2 0.21050 0.42100 0.21000
Si Si6 0.19406 0.18771 0.25000
O O_66_1 0.11924 0.23847 0.25000
O O_66_2 0.12047 0.06023 0.25000

_iza_sc_Energy_eV_TO2 = 0.194695

_iza_sc_FrameworkDensity = 23.280754

_iza_sc_avgTD10 = 855.364

loop_
_iza_sc_CoordinationSequence
1 4 10 21 38 61 89 121 156 195 241 295 357 425 499 579 
1 4 9 18 33 52 75 106 146 189 229 273 332 405 479 546 
1 4 9 16 26 44 72 105 139 174 216 268 325 384 446 517 
1 4 9 18 32 51 74 103 143 189 235 283 337 397 465 539 
1 4 9 16 27 45 70 101 137 175 215 263 324 393 458 517 
1 4 10 19 32 51 76 106 142 190 250 312 364 408 462 540

loop_
_iza_sc_VertexSymbols
4.4.6.8.6.8
4.4.4.6.8.12_{2}
4.6.4.6.4.8_{2}
4.4.4.6.8.12_{2}
4.6.4.6.4.8
4.6.4.6.6.10

#MMJT_TO_anneal_parms 56 14.279935879 32.106558185 0.330612472 0.456392754 0.000000066 0.358709955 0.275676814 0.085731061 0.331313298 0.459472275 0.098214389 0.377635874 0.284586277 0.188243496 0.335299285 0.463597960 0.193573677 0.194059934 0.187710928 0.366159354 0.577108518 0.014764113 0.415250675 0.015934172 0.460573656 0.325421080 0.051741236 0.144472352 0.078107199 0.288692807 0.337457715 0.078173138 0.392574075 0.294767023 0.136044237 0.541395324 0.088633604 0.510891835 0.085819684 0.322914437 0.446383400 0.145956408 0.219307137 0.206005215 0.404569883 0.401217395 0.208461997 0.257540599 0.220309898 0.205492467 0.591486363 0.203091622 0.421001868 0.209999345 0.238470621 0.060234263 0.194694799
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 10 
# 17
# 0 7 0
# 0 34 0
# 0 35 0
# 0 7 1
# 1 37 1
# 1 0 2
# 1 0 3
# 2 34 2
# 2 35 2
# 2 0 4
# 3 37 3
# 3 0 4
# 3 0 5
# 4 34 4
# 4 35 4
# 5 16 5
# 5 18 5