Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_116_2_97463_bgbmin.cif
# energy = 0.247736
#FD = 19.99 T-atoms/1000 Angstroms^3

_cell_length_a           7.3344
_cell_length_b           7.3344
_cell_length_c           14.8812
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 c 2'
_symmetry_Int_Tables_number 116

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.20902 0.50079 0.21512
O O_11_1 0.00000 0.50000 0.25000
O O_11_2 0.31823 0.31823 0.25000
O O_11_3 0.31589 0.68411 0.25000
O O_12_1 0.18159 0.50207 0.10749
Si Si2 0.49960 0.20219 0.00000
O O_22_1 0.50000 1.00000 0.04692
O O_22_2 0.31331 0.31370 0.00083

_iza_sc_Energy_eV_TO2 = 0.247736

_iza_sc_FrameworkDensity = 19.987439

_iza_sc_avgTD10 = 840.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 55 79 106 138 175 215 260 309 362 420 482 
1 4 10 21 36 55 79 106 138 175 215 260 309 362 420 482

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.8_{3}.6_{2}.8_{3}
4.4.6_{2}.8_{3}.6_{2}.8_{3}

#MMJT_TO_anneal_parms 18 7.334362239 14.881206017 0.209019022 0.500792917 0.215117171 0.499601884 0.202188577 0.000000022 0.249999966 0.318228739 0.684110140 0.181588533 0.502067534 0.107489161 0.046924746 0.313308102 0.313697872 0.000830465 0.247736440
# Graph Descriptor
# 116
# 2
# 0 0 
# 6
# 0 4 0
# 0 17 0
# 0 24 0
# 0 10 1
# 1 6 1
# 1 10 1

Viewer

116_2_97463 Dupes Run TOTOPOL

CIF file