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191L_5_46481

Structure Data

Name

191L_5_46481

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

19.204

UC volume (Å³)

5623.969

avg. TD₁₀

330

Lattice Parameters

22.728

12.572

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 12 15 20 31 45 58 63 57 53 62 81 103 121
VS T1	3.4.5.8.6.8
CS T2	1 4 11 16 16 23 36 49 60 60 51 48 58 78 102 121
VS T2	4.5.6.6_{2}.6.6_{2}
CS T3	1 4 7 13 18 21 31 44 53 61 66 70 82 97 106 109
VS T3	3.4.3.8_{2}.6.18_{52}
CS T4	1 4 8 14 24 33 37 42 53 65 73 83 98 109 109 101
VS T4	3.12.4.10.6.18_{52}
CS T5	1 4 8 14 19 23 34 47 55 61 63 67 80 95 104 108
VS T5	3.5.3.6.6.18_{52}

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 1.021

data_191L_5_46481_2D_bgbmin.cif
# energy = 0.999585
#FD = 19.20 T-atoms/1000 Angstroms^3

_cell_length_a           22.7278
_cell_length_b           22.7278
_cell_length_c           12.5718
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6/m m m'
_symmetry_Int_Tables_number 191

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.53055 0.17305 0.36284
O O_11_1 0.52036 0.16892 0.50000
O O_11_2 0.61182 0.22365 0.33283
O O_12_1 0.50136 0.11052 0.26572
O O_13_1 0.47265 0.18358 0.31461
Si Si2 0.43972 0.07565 0.16742
O O_22_1 0.42141 0.00000 0.12330
O O_23_1 0.39260 0.06135 0.24614
O O_24_1 0.39416 0.10943 0.11365
Si Si3 0.40120 0.11094 0.32493
O O_34_1 0.32880 0.10568 0.30354
O O_35_1 0.41061 0.07153 0.41015
Si Si4 0.31379 0.08730 0.17142
O O_44_1 0.29044 0.14522 0.13247
O O_44_2 0.25667 0.00000 0.15636
Si Si5 0.46138 0.07438 0.50000
O O_55_1 0.43275 0.00000 0.50000
O O_55_2 0.53571 0.07141 0.50000

_iza_sc_Energy_eV_TO2 = 0.999585

_iza_sc_FrameworkDensity = 19.203525

_iza_sc_avgTD10 = 328.778

loop_
_iza_sc_CoordinationSequence
1 4 8 12 15 20 31 45 58 63 57 53 62 81 103 121 
1 4 7 13 18 21 31 44 53 61 66 70 82 97 106 109 
1 4 8 14 19 23 34 47 55 61 63 67 80 95 104 108 
1 4 8 14 24 33 37 42 53 65 73 83 98 109 109 101 
1 4 11 16 16 23 36 49 60 60 51 48 58 78 102 121

loop_
_iza_sc_VertexSymbols
3.4.5.8.6.8
3.4.3.8_{2}.6.18_{52}
3.5.3.6.6.18_{52}
3.12.4.10.6.18_{52}
4.5.6.6_{2}.6.6_{2}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.530548 0.173050 0.362837
EDGE 1 0.530548 0.173050 0.637163
EDGE 1 0.642502 0.173050 0.362837
EDGE 1 0.439724 0.075652 0.167416
EDGE 1 0.401198 0.110938 0.324934
ATOM 2 4 0.439724 0.075652 0.167416
EDGE 2 0.364072 -0.075652 0.167416
EDGE 2 0.401198 0.110938 0.324934
EDGE 2 0.313785 0.087300 0.171417
EDGE 2 0.530548 0.173050 0.362837
ATOM 3 4 0.401198 0.110938 0.324934
EDGE 3 0.313785 0.087300 0.171417
EDGE 3 0.461385 0.074379 0.500000
EDGE 3 0.530548 0.173050 0.362837
EDGE 3 0.439724 0.075652 0.167416
ATOM 4 4 0.313785 0.087300 0.171417
EDGE 4 0.313785 0.226486 0.171417
EDGE 4 0.226486 -0.087300 0.171417
EDGE 4 0.439724 0.075652 0.167416
EDGE 4 0.401198 0.110938 0.324934
ATOM 5 4 0.461385 0.074379 0.500000
EDGE 5 0.387005 -0.074379 0.500000
EDGE 5 0.612995 0.074379 0.500000
EDGE 5 0.401198 0.110938 0.324934
EDGE 5 0.401198 0.110938 0.675066

#MMJT_TO_anneal_parms 46 22.727754623 12.571847366 0.530547654 0.173049628 0.362836799 0.439723808 0.075651622 0.167415741 0.401198286 0.110938321 0.324933919 0.313785283 0.087299770 0.171417083 0.461384546 0.074379223 0.520360105 0.168924853 0.223647307 0.332833227 0.501358766 0.110520638 0.265721754 0.472651959 0.183581601 0.314606006 0.421408140 0.123297428 0.392597829 0.061346401 0.246142926 0.394155950 0.109430769 0.113654860 0.328797024 0.105683280 0.303538471 0.410609607 0.071530404 0.410151647 0.145220103 0.132465152 0.256674734 0.156362250 0.432746086 0.071413021 0.999584589
# Graph Descriptor
# 191
# 5
# 0 0 0 0 15 
# 13
# 0 34 0
# 0 46 0
# 0 0 1
# 0 0 2
# 1 49 1
# 1 0 2
# 1 0 3
# 2 0 3
# 2 0 4
# 3 47 3
# 3 49 3
# 4 12 4
# 4 22 4

CGD file

# This Systre file was created by TO_anneal version 1.021
CRYSTAL
  NAME 191L_5_46481_2D_Tmin
  GROUP P6/mmm
  CELL 22.7278 22.7278 12.5718 90.0000 90.0000 120.0000

ATOM 1 4 0.530548 0.173050 0.362837
  EDGE 1 0.530548 0.173050 0.637163
  EDGE 1 0.642502 0.173050 0.362837
  EDGE 1 0.439724 0.075652 0.167416
  EDGE 1 0.401198 0.110938 0.324934

ATOM 2 4 0.439724 0.075652 0.167416
  EDGE 2 0.364072 -0.075652 0.167416
  EDGE 2 0.401198 0.110938 0.324934
  EDGE 2 0.313785 0.087300 0.171417
  EDGE 2 0.530548 0.173050 0.362837

ATOM 3 4 0.401198 0.110938 0.324934
  EDGE 3 0.313785 0.087300 0.171417
  EDGE 3 0.461385 0.074379 0.500000
  EDGE 3 0.530548 0.173050 0.362837
  EDGE 3 0.439724 0.075652 0.167416

ATOM 4 4 0.313785 0.087300 0.171417
  EDGE 4 0.313785 0.226486 0.171417
  EDGE 4 0.226486 -0.087300 0.171417
  EDGE 4 0.439724 0.075652 0.167416
  EDGE 4 0.401198 0.110938 0.324934

ATOM 5 4 0.461385 0.074379 0.500000
  EDGE 5 0.387005 -0.074379 0.500000
  EDGE 5 0.612995 0.074379 0.500000
  EDGE 5 0.401198 0.110938 0.324934
  EDGE 5 0.401198 0.110938 0.675066

END
# Coordination sequences
# 1: 1 4 8 12 15 20 31 45 58 63 57 53 62 81 103 121 
# 2: 1 4 7 13 18 21 31 44 53 61 66 70 82 97 106 109 
# 3: 1 4 8 14 19 23 34 47 55 61 63 67 80 95 104 108 
# 4: 1 4 8 14 24 33 37 42 53 65 73 83 98 109 109 101 
# 5: 1 4 11 16 16 23 36 49 60 60 51 48 58 78 102 121 
# Vertex symbols
# 1: 3.4.5.8.6.8
# 2: 3.4.3.8_{2}.6.18_{52}
# 3: 3.5.3.6.6.18_{52}
# 4: 3.12.4.10.6.18_{52}
# 5: 4.5.6.6_{2}.6.6_{2}