Viewer

194_6_108084968 Dupes Run TOTOPOL

Structure Data

Name

194_6_108084968

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.59

FD (T/1000 Å³)

20.724

UC volume (Å³)

6948.301

avg. TD₁₀

688

Lattice Parameters

16.422

29.752

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 28 42 63 91 118 144 176 211 250 300 353 400
VS T1	4.4.4.8.6.8
CS T2	1 4 9 17 29 45 64 85 111 144 182 220 256 296 343 396
VS T2	4.4.4.8.8_{3}.12_{4}
CS T3	1 4 9 16 26 42 63 85 109 138 172 208 248 297 352 405
VS T3	4.6.4.6.4.8_{4}
CS T4	1 4 9 17 29 45 65 89 116 145 176 211 251 295 345 401
VS T4	4.4.4.6.8.8_{5}
CS T5	1 4 9 18 31 45 63 88 115 141 172 212 256 302 350 397
VS T5	4.4.4.8.6_{2}.8
CS T6	1 4 9 17 29 45 63 84 113 147 180 215 256 299 344 396
VS T6	4.4.4.8.6.6_{2}

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_108084968_bgbmin.cif
# energy = 0.590004
#FD = 20.72 T-atoms/1000 Angstroms^3

_cell_length_a           16.4217
_cell_length_b           16.4217
_cell_length_c           29.7517
_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 0.37956 0.43820 0.00000
O O_11_1 0.32562 0.32562 0.00000
O O_11_2 0.46660 0.53340 -0.02582
O O_12_1 0.42082 0.38776 -0.03952
O O_13_1 0.30130 0.43888 -0.03390
Si Si2 0.33592 0.47702 0.06290
O O_22_1 0.41045 0.58955 0.05808
O O_22_2 0.22716 0.45431 0.04682
O O_24_1 0.32658 0.45070 0.11596
Si Si3 0.38677 0.27766 0.08380
O O_33_1 0.40647 0.20324 0.10842
O O_34_1 0.43114 0.36823 0.11748
O O_35_1 0.27190 0.23221 0.08054
Si Si4 0.39311 0.42585 0.14657
O O_44_1 0.47931 0.52069 0.16382
O O_46_1 0.34107 0.37182 0.19132
Si Si5 0.18328 0.18027 0.11512
O O_55_1 0.10479 0.20958 0.10393
O O_55_2 0.13559 0.06780 0.10952
O O_56_1 0.21898 0.20735 0.16631
Si Si6 0.23608 0.29352 0.19843
O O_66_1 0.21952 0.25957 0.25000
O O_66_2 0.16653 0.33305 0.18522

_iza_sc_Energy_eV_TO2 = 0.590004

_iza_sc_FrameworkDensity = 20.724416

_iza_sc_avgTD10 = 687.333

loop_
_iza_sc_CoordinationSequence
1 4 9 18 31 45 63 88 115 141 172 212 256 302 350 397 
1 4 9 16 26 42 63 85 109 138 172 208 248 297 352 405 
1 4 9 17 29 45 64 85 111 144 182 220 256 296 343 396 
1 4 9 17 29 45 63 84 113 147 180 215 256 299 344 396 
1 4 9 17 29 45 65 89 116 145 176 211 251 295 345 401 
1 4 9 17 28 42 63 91 118 144 176 211 250 300 353 400

loop_
_iza_sc_VertexSymbols
4.4.4.8.6_{2}.8
4.6.4.6.4.8_{4}
4.4.4.8.8_{3}.12_{4}
4.4.4.8.6.6_{2}
4.4.4.6.8.8_{5}
4.4.4.8.6.8

#MMJT_TO_anneal_parms 60 16.421737879 29.751668646 0.379562150 0.438200847 0.000001472 0.335924084 0.477016634 0.062902540 0.386772917 0.277658455 0.083802075 0.393106975 0.425852125 0.146569215 0.183279259 0.180266270 0.115116478 0.236075779 0.293522549 0.198430663 0.325621484 0.533401463 -0.025823662 0.420823635 0.387756559 -0.039521212 0.301302829 0.438883109 -0.033897365 0.589548459 0.058083129 0.454310440 0.046819113 0.326580447 0.450695984 0.115959179 0.203236303 0.108420576 0.431143931 0.368229944 0.117479046 0.271897964 0.232212779 0.080540114 0.520693711 0.163824763 0.341071426 0.371819937 0.191318766 0.209577396 0.103934680 0.067795479 0.109523776 0.218981154 0.207349925 0.166309193 0.219518315 0.259573689 0.333054024 0.185224150 0.590003755
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 7 1
# 0 7 2
# 1 34 1
# 1 35 1
# 1 0 3
# 2 37 2
# 2 0 3
# 2 0 4
# 3 34 3
# 3 0 5
# 4 35 4
# 4 37 4
# 4 0 5
# 5 26 5
# 5 35 5