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CIF file

# This CIF file was created by TO_anneal version 1.009

data_114_2_3741_bgbmin.cif
# energy = 0.064579
#FD = 24.49 T-atoms/1000 Angstroms^3

_cell_length_a           8.5918
_cell_length_b           8.5918
_cell_length_c           8.8518
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 21 c'
_symmetry_Int_Tables_number 114

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12454 0.14221 0.33360
O O_11_1 0.50000 0.50000 0.16518
O O_12_1 0.07632 0.27595 0.21148
O O_12_2 0.28643 0.05832 0.28601
O O_12_3 0.27734 0.35581 0.00000
Si Si2 0.14067 0.42066 0.10936
O O_22_1 0.50000 0.00000 0.48708

_iza_sc_Energy_eV_TO2 = 0.064579

_iza_sc_FrameworkDensity = 24.486157

_iza_sc_avgTD10 = 1205.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 52 74 109 156 200 257 319 379 458 546 619 713 
1 4 12 26 46 78 111 151 202 253 316 389 452 538 627 716

loop_
_iza_sc_VertexSymbols
5.6.5.6.5.6
5_{2}.6_{2}.6.6.6.7

#MMJT_TO_anneal_parms 19 8.591784505 8.851820475 0.124541896 0.142209617 0.333602867 0.140668365 0.420662817 0.109356090 0.165180560 0.076323752 0.275949116 0.211475781 0.286429738 0.058316712 0.286006384 0.277343848 0.355813934 0.000003064 0.487082326 0.064579072
# Graph Descriptor
# 114
# 2
# 0 0 
# 5
# 0 1 0
# 0 0 1
# 0 14 1
# 0 17 1
# 1 2 1

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114_2_3741 Dupes Run TOTOPOL

CIF file