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CIF file

# This CIF file was created by TO_anneal version 1.009

data_111_2_26654_bgbmin.cif
# energy = 0.928052
#FD = 33.08 T-atoms/1000 Angstroms^3

_cell_length_a           10.3210
_cell_length_b           10.3210
_cell_length_c           3.4055
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 2 m'
_symmetry_Int_Tables_number 111

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.10902 0.31056 0.31891
O O_11_1 0.00000 0.37672 1.00000
O O_11_2 0.00000 0.21854 0.50000
O O_11_3 0.19982 0.19982 0.12391
O O_12_1 0.20934 0.40141 0.69047
Si Si2 0.29277 0.50000 1.00000
O O_22_1 0.40025 0.40025 0.19744

_iza_sc_Energy_eV_TO2 = 0.928052

_iza_sc_FrameworkDensity = 33.079660

_iza_sc_avgTD10 = 1558.333

loop_
_iza_sc_CoordinationSequence
1 4 11 25 49 89 142 198 261 339 428 517 613 729 853 980 
1 4 9 22 52 97 148 200 263 347 438 524 611 717 850 990

loop_
_iza_sc_VertexSymbols
4.6.6.8.6.8
4.4.4.8_{2}.10_{4}.10_{4}

#MMJT_TO_anneal_parms 15 10.320995714 3.405469613 0.109018092 0.310556909 0.318909347 0.292769917 0.376715744 0.218544192 0.199817930 0.123910893 0.209343102 0.401409563 0.690466777 0.400251147 0.197442019 0.928052101
# Graph Descriptor
# 111
# 2
# 0 15 
# 5
# 0 24 0
# 0 25 0
# 0 42 0
# 0 0 1
# 1 17 1

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111_2_26654 Dupes Run TOTOPOL

CIF file