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CIF file

# This CIF file was created by TO_anneal version 1.009

data_106_2_5556_bgbmin.cif
# energy = 0.467422
#FD = 29.97 T-atoms/1000 Angstroms^3

_cell_length_a           10.4982
_cell_length_b           10.4982
_cell_length_c           4.8437
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42 b c'
_symmetry_Int_Tables_number 106

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.08840 0.13005 0.00000
O O_11_1 0.00000 0.12096 0.29324
O O_12_1 0.21112 0.22543 0.08313
O O_12_2 0.27136 0.47386 0.28906
Si Si2 0.16740 0.38324 0.13568
O O_22_1 0.05198 0.37842 0.35064

_iza_sc_Energy_eV_TO2 = 0.467422

_iza_sc_FrameworkDensity = 29.972047

_iza_sc_avgTD10 = 1165.500

loop_
_iza_sc_CoordinationSequence
1 4 10 22 46 75 111 142 196 264 313 374 462 544 623 708 
1 4 8 20 44 62 100 160 184 224 340 398 420 524 644 714

loop_
_iza_sc_VertexSymbols
3.9_{3}.8.8.8.8
3.3.8_{2}.8_{2}.9_{2}.12_{6}

#MMJT_TO_anneal_parms 19 10.498154233 4.843705019 0.088404292 0.130051425 0.167398571 0.383243277 0.135681738 0.000001741 0.120956782 0.293242344 0.211122772 0.225433609 0.083132638 0.271359101 0.473864700 0.289059601 0.051975572 0.378421434 0.350640020 0.467422343
# Graph Descriptor
# 106
# 2
# 0 0 
# 4
# 0 5 0
# 0 0 1
# 0 18 1
# 1 17 1

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106_2_5556 Dupes Run TOTOPOL

CIF file