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81L_2_671

Structure Data

Name

81L_2_671

Type Code

n/a

Spacegroup

P -4

Energy (eV/TO₂)

0.94

FD (T/1000 Å³)

15.684

UC volume (Å³)

510.081

avg. TD₁₀

141

Lattice Parameters

13.268

2.897

90.000

Topological Data

CS and VS

CS T1	1 4 7 14 16 16 16 16 16 16 16 16 16 16 16 16
VS T1	3.3.4.6_{2}.8_{2}.8_{2}
CS T2	1 4 10 15 16 16 16 16 16 16 16 16 16 16 16 16
VS T2	3.0.6.6.6.6

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_81L_2_671_1D_bgbmin.cif
# energy = 0.944030
#FD = 15.68 T-atoms/1000 Angstroms^3

_cell_length_a           13.2683
_cell_length_b           13.2683
_cell_length_c           2.8974
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4'
_symmetry_Int_Tables_number 81

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.22868 0.16667 0.00000
O O_11_1 0.28175 0.20537 0.50965
O O_12_1 0.12000 0.21563 0.81043
O O_12_2 -0.04820 0.24204 0.18948
Si Si2 0.02511 0.15999 0.49996
O O_22_1 -0.06193 0.08498 0.70533

_iza_sc_Energy_eV_TO2 = 0.944030

_iza_sc_FrameworkDensity = 15.684088

_iza_sc_avgTD10 = 140.000

loop_
_iza_sc_CoordinationSequence
1 4 10 15 16 16 16 16 16 16 16 16 16 16 16 16 
1 4 7 14 16 16 16 16 16 16 16 16 16 16 16 16

loop_
_iza_sc_VertexSymbols
3.0.6.6.6.6
3.3.4.6_{2}.8_{2}.8_{2}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.228684 0.166667 0.000004
EDGE 1 0.228684 0.166667 1.000004
EDGE 1 0.025106 0.159992 -0.500037
EDGE 1 0.159992 -0.025106 -0.499963
EDGE 1 0.228684 0.166667 -0.999996
ATOM 2 4 0.025106 0.159992 0.499963
EDGE 2 0.159992 -0.025106 0.500037
EDGE 2 0.228684 0.166667 1.000004
EDGE 2 -0.166667 0.228684 -0.000004
EDGE 2 -0.159992 0.025106 0.500037

#MMJT_TO_anneal_parms 20 13.268285632 2.897350874 0.228684280 0.166666633 0.000004156 0.025105927 0.159991504 0.499963447 0.281751659 0.205370612 0.509649681 0.120004882 0.215630639 0.810432611 -0.048201870 0.242040269 0.189480372 -0.061926383 0.084980895 0.705333578 0.944030474
# Graph Descriptor
# 81
# 2
# 0 0 
# 4
# 0 1 0
# 0 2 1
# 0 15 1
# 1 16 1

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81L_2_671

CIF file

CGD file