Viewer

CIF file

# This CIF file was created by TO_anneal version 1.006

data_113_2_978_bgbmin.cif
# energy = 0.000877
#FD = 18.24 T-atoms/1000 Angstroms^3

_cell_length_a           9.2834
_cell_length_b           9.2834
_cell_length_c           6.3630
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 21 m'
_symmetry_Int_Tables_number 113

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.17204 0.09633 0.61995
O O_11_1 0.06895 0.18528 0.46026
O O_11_2 0.33058 0.16942 0.62515
O O_12_1 0.10274 0.09930 0.85353
Si Si2 0.00000 0.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.000877

_iza_sc_FrameworkDensity = 18.235814

_iza_sc_avgTD10 = 786.200

loop_
_iza_sc_CoordinationSequence
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451 
1 4 8 18 32 52 74 100 128 162 204 244 286 340 396 450

loop_
_iza_sc_VertexSymbols
4.8_{3}.4.8_{3}.4_{2}.8_{4}
4_{2}.4_{2}.8_{4}.8_{4}.8_{4}.8_{4}

#MMJT_TO_anneal_parms 13 9.283414137 6.362962975 0.172037740 0.096326888 0.619946444 0.068951013 0.185279022 0.460261937 0.169420152 0.625145904 0.102740368 0.099296096 0.853530474 0.000876919
# Graph Descriptor
# 113
# 2
# 0 6 
# 3
# 0 13 0
# 0 36 0
# 0 0 1

Viewer

113_2_978 Dupes Run TOTOPOL

CIF file