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175L_3_469862

Structure Data

Name

175L_3_469862

Type Code

baz

Spacegroup

175

P 6/m

Energy (eV/TO₂)

0.90

FD (T/1000 Å³)

25.496

UC volume (Å³)

941.343

avg. TD₁₀

644

Lattice Parameters

13.450

6.008

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 16 28 42 56 80 120 128 164 214 218 292 356 340
VS T1	3.3.8.8.8.8
CS T2	1 4 8 16 28 36 60 76 100 154 156 180 270 270 300 426
VS T2	3.3.8_{2}.8_{2}.18_{20}.0

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_175L_3_469862_2D_bgbmin.cif
# energy = 0.904567
#FD = 25.50 T-atoms/1000 Angstroms^3

_cell_length_a           13.4501
_cell_length_b           13.4501
_cell_length_c           6.0085
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6/m'
_symmetry_Int_Tables_number 175

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.34850 0.00003 0.25430
O O_11_1 0.27896 -0.03920 0.00000
O O_11_2 0.28356 -0.00205 0.50000
O O_12_1 0.44397 0.13230 0.20112
O O_13_1 0.48694 0.39755 0.31580
Si Si2 0.53021 0.20673 0.00000
O O_22_1 0.56740 0.33875 0.00000
Si Si3 0.58580 0.17160 0.50000
O O_33_1 0.72153 0.27539 0.50000

_iza_sc_Energy_eV_TO2 = 0.904567

_iza_sc_FrameworkDensity = 25.495734

_iza_sc_avgTD10 = 643.000

loop_
_iza_sc_CoordinationSequence
1 4 8 16 28 36 60 76 100 154 156 180 270 270 300 426 
1 4 8 16 28 42 56 80 120 128 164 214 218 292 356 340 
1 4 8 16 28 42 56 80 120 128 164 214 218 292 356 340

loop_
_iza_sc_VertexSymbols
3.3.8_{2}.8_{2}.18_{20}.0
3.3.8.8.8.8
3.3.8.8.8.8

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.348501 0.000028 0.254299
EDGE 1 0.348501 0.000028 -0.254299
EDGE 1 0.348501 0.000028 0.745701
EDGE 1 0.530206 0.206729 0.000000
EDGE 1 0.414203 -0.171598 0.500000
ATOM 2 4 0.530206 0.206729 0.000000
EDGE 2 0.793271 0.323477 0.000000
EDGE 2 0.348501 0.000028 0.254299
EDGE 2 0.676523 0.469794 0.000000
EDGE 2 0.348501 0.000028 -0.254299
ATOM 3 4 0.585797 0.171598 0.500000
EDGE 3 0.828402 0.414198 0.500000
EDGE 3 0.651499 -0.000028 0.254299
EDGE 3 0.585802 0.414203 0.500000
EDGE 3 0.651499 -0.000028 0.745701

#MMJT_TO_anneal_parms 23 13.450056513 6.008483528 0.348500818 0.000028142 0.254299495 0.530205943 0.206729305 0.585796533 0.171598108 0.278957734 -0.039200583 0.283560874 -0.002052512 0.443972569 0.132295495 0.201115172 0.486942125 0.397546506 0.315800901 0.567397858 0.338753631 0.721525386 0.275389813 0.904566927
# Graph Descriptor
# 175
# 3
# 0 11 12 
# 6
# 0 20 0
# 0 21 0
# 0 0 1
# 0 6 2
# 1 2 1
# 2 2 2

CGD file

# This Systre file was created by TO_anneal version 1.021
CRYSTAL
  NAME 175L_3_469862_2D_Tmin
  GROUP P6/m
  CELL 13.4501 13.4501 6.0085 90.0000 90.0000 120.0000

ATOM 1 4 0.348501 0.000028 0.254299
  EDGE 1 0.348501 0.000028 -0.254299
  EDGE 1 0.348501 0.000028 0.745701
  EDGE 1 0.530206 0.206729 0.000000
  EDGE 1 0.414203 -0.171598 0.500000

ATOM 2 4 0.530206 0.206729 0.000000
  EDGE 2 0.793271 0.323477 0.000000
  EDGE 2 0.348501 0.000028 0.254299
  EDGE 2 0.676523 0.469794 0.000000
  EDGE 2 0.348501 0.000028 -0.254299

ATOM 3 4 0.585797 0.171598 0.500000
  EDGE 3 0.828402 0.414198 0.500000
  EDGE 3 0.651499 -0.000028 0.254299
  EDGE 3 0.585802 0.414203 0.500000
  EDGE 3 0.651499 -0.000028 0.745701

END
# Coordination sequences
# 1: 1 4 8 16 28 36 60 76 100 154 156 180 270 270 300 426 
# 2: 1 4 8 16 28 42 56 80 120 128 164 214 218 292 356 340 
# 3: 1 4 8 16 28 42 56 80 120 128 164 214 218 292 356 340 
# Vertex symbols
# 1: 3.3.8_{2}.8_{2}.18_{20}.0
# 2: 3.3.8.8.8.8
# 3: 3.3.8.8.8.8