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194_6_100429169 Dupes Run TOTOPOL

Structure Data

Name

194_6_100429169

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.87

FD (T/1000 Å³)

17.641

UC volume (Å³)

8162.931

avg. TD₁₀

712

Lattice Parameters

24.865

15.245

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 18 32 48 67 91 122 163 203 234 270 324 386 438
VS T1	4.4.4.8_{2}.4.8_{3}
CS T2	1 4 9 15 22 34 53 79 111 147 186 227 272 314 352 406
VS T2	4.6.4.6_{2}.4.8_{6}
CS T3	1 4 8 14 23 36 56 82 109 138 178 226 271 316 368 422
VS T3	4.4.4_{2}.8.6.10
CS T4	1 4 10 19 32 52 75 97 120 149 187 228 272 325 386 452
VS T4	4_{2}.12_{2}.6.6_{2}.6_{2}.6_{4}
CS T5	1 4 9 16 29 44 59 81 115 157 193 229 269 319 380 433
VS T5	4.4.4.6.4.6_{3}
CS T6	1 4 10 19 29 41 59 87 123 163 206 248 285 320 364 422
VS T6	4_{2}.6.6.6_{2}.6_{2}.8_{4}

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_100429169_bgbmin.cif
# energy = 0.871396
#FD = 17.64 T-atoms/1000 Angstroms^3

_cell_length_a           24.8654
_cell_length_b           24.8654
_cell_length_c           15.2449
_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 0.43052 0.46996 0.08590
O O_11_1 0.45267 0.45267 0.00000
O O_11_2 0.45641 0.54359 0.09300
O O_12_1 0.44419 0.44408 0.16784
O O_13_1 0.43057 0.36022 -0.07408
Si Si2 0.45502 0.38758 0.16629
O O_22_1 0.49538 0.39003 0.25000
O O_23_1 0.48260 0.38848 0.07763
O O_24_1 0.39598 0.32505 0.15893
Si Si3 0.44333 0.32828 0.00142
O O_35_1 0.37121 0.27680 -0.01316
O O_36_1 0.32142 0.48863 0.06598
Si Si4 0.41152 0.27072 0.14280
O O_44_1 0.41595 0.25767 0.25000
O O_45_1 0.33940 0.22452 0.09567
O O_46_1 0.29196 0.48264 -0.08581
Si Si5 0.21924 0.30301 0.00010
O O_55_1 0.24737 0.24737 0.00000
O O_55_2 0.14414 0.28827 0.03090
Si Si6 0.32627 0.53865 0.00001
O O_66_1 0.40034 0.59966 -0.01481
O O_66_2 0.28235 0.56470 0.03053

_iza_sc_Energy_eV_TO2 = 0.871396

_iza_sc_FrameworkDensity = 17.640679

_iza_sc_avgTD10 = 710.667

loop_
_iza_sc_CoordinationSequence
1 4 9 15 22 34 53 79 111 147 186 227 272 314 352 406 
1 4 8 14 23 36 56 82 109 138 178 226 271 316 368 422 
1 4 9 16 29 44 59 81 115 157 193 229 269 319 380 433 
1 4 9 18 32 48 67 91 122 163 203 234 270 324 386 438 
1 4 10 19 32 52 75 97 120 149 187 228 272 325 386 452 
1 4 10 19 29 41 59 87 123 163 206 248 285 320 364 422

loop_
_iza_sc_VertexSymbols
4.6.4.6_{2}.4.8_{6}
4.4.4_{2}.8.6.10
4.4.4.6.4.6_{3}
4.4.4.8_{2}.4.8_{3}
4_{2}.12_{2}.6.6_{2}.6_{2}.6_{4}
4_{2}.6.6.6_{2}.6_{2}.8_{4}

#MMJT_TO_anneal_parms 58 24.865397779 15.244940397 0.430515779 0.469957528 0.085898919 0.455016738 0.387580253 0.166290606 0.443328598 0.328275528 0.001417561 0.411518049 0.270722615 0.142800481 0.219240970 0.303006702 0.000102688 0.326270266 0.538650044 0.000010095 0.452673400 0.543588700 0.092996809 0.444188438 0.444080061 0.167839412 0.430572502 0.360222193 -0.074082625 0.495379119 0.390026591 0.482600891 0.388484344 0.077632223 0.395981669 0.325048924 0.158934617 0.371208485 0.276799686 -0.013160923 0.321415654 0.488626026 0.065975927 0.415946067 0.257667511 0.339396238 0.224518951 0.095667422 0.291957789 0.482636028 -0.085807210 0.247373298 0.288272328 0.030903374 0.599655915 -0.014814955 0.564697114 0.030530993 0.871395573
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 16
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 2
# 1 0 3
# 2 7 4
# 2 7 5
# 3 26 3
# 3 7 4
# 3 7 5
# 4 7 4
# 4 35 4
# 5 34 5
# 5 35 5