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CIF file

# This CIF file was created by TO_anneal version 1.009

data_132_2_1035_bgbmin.cif
# energy = 0.009687
#FD = 19.18 T-atoms/1000 Angstroms^3

_cell_length_a           13.4919
_cell_length_b           13.4919
_cell_length_c           9.1668
_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 0.09677 0.26608 0.16638
O O_11_1 0.00000 0.22312 0.25000
O O_11_2 0.06748 0.29442 0.00000
O O_11_3 0.18281 0.18281 0.16544
O O_12_1 0.13627 0.36434 0.25010
Si Si2 0.23440 0.40370 0.33400
O O_22_1 0.27804 0.50000 0.25000
O O_22_2 0.20585 0.43371 0.50000
O O_22_3 0.31722 0.31722 0.33609

_iza_sc_Energy_eV_TO2 = 0.009687

_iza_sc_FrameworkDensity = 19.177317

_iza_sc_avgTD10 = 867.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 57 81 110 143 180 223 269 319 375 435 499 
1 4 10 21 37 57 81 110 143 180 223 269 319 375 435 499

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{3}
4.6.4.6.6.8_{3}

#MMJT_TO_anneal_parms 21 13.491876093 9.166793176 0.096765709 0.266084687 0.166380261 0.234403570 0.403696008 0.334000000 0.223117065 0.067476788 0.294420909 0.182807516 0.165441850 0.136265412 0.364337377 0.250096795 0.278043391 0.205851193 0.433708289 0.317222262 0.336089985 0.009686877
# Graph Descriptor
# 132
# 2
# 0 0 
# 7
# 0 12 0
# 0 28 0
# 0 44 0
# 0 0 1
# 1 15 1
# 1 29 1
# 1 44 1

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132_2_1035 Dupes Run TOTOPOL

CIF file