Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_132_2_1478_bgbmin.cif
# energy = 0.215406
#FD = 22.38 T-atoms/1000 Angstroms^3

_cell_length_a           8.1229
_cell_length_b           8.1229
_cell_length_c           16.2501
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42/m c m'
_symmetry_Int_Tables_number 132

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.07342 0.31238 0.16770
O O_11_1 0.00000 0.50000 0.16850
O O_11_2 0.00000 0.22693 0.25000
O O_11_3 0.27576 0.27576 0.16751
O O_12_1 0.00019 0.23509 0.08359
Si Si2 0.07431 0.31378 0.50000
O O_22_1 0.00000 0.50000 0.00000
O O_22_2 0.27664 0.27664 0.50000

_iza_sc_Energy_eV_TO2 = 0.215406

_iza_sc_FrameworkDensity = 22.383766

_iza_sc_avgTD10 = 946.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 60 89 121 157 199 247 299 355 417 485 557 
1 4 10 21 37 60 89 121 157 199 247 299 355 417 485 557

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12_{48}
4.6.4.6.6.12_{48}

#MMJT_TO_anneal_parms 15 8.122906082 16.250069160 0.073421654 0.312378546 0.167699642 0.074314059 0.313776120 0.168504880 0.226933124 0.275762186 0.167511066 0.000187616 0.235093917 0.083590466 0.276644850 0.215405794
# Graph Descriptor
# 132
# 2
# 0 15 
# 6
# 0 2 0
# 0 12 0
# 0 44 0
# 0 12 1
# 1 2 1
# 1 17 1

Viewer

132_2_1478 Dupes Run TOTOPOL

CIF file