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CIF file

# This CIF file was created by TO_anneal version 1.009

data_52_2_72634_bgbmin.cif
# energy = 0.226857
#FD = 28.37 T-atoms/1000 Angstroms^3

_cell_length_a           7.4198
_cell_length_b           7.0237
_cell_length_c           5.4119
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P n n a'
_symmetry_Int_Tables_number 52

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.75000 0.00000 0.14899
O O_12_1 0.57978 0.07673 0.30818
O O_12_2 0.83062 0.18221 0.00000
Si Si2 0.44151 0.25000 0.25000

_iza_sc_Energy_eV_TO2 = 0.226857

_iza_sc_FrameworkDensity = 28.365083

_iza_sc_avgTD10 = 977.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 42 64 90 124 162 204 250 304 362 424 490 564 
1 4 10 24 42 64 92 124 162 204 252 304 362 424 492 564

loop_
_iza_sc_VertexSymbols
4.4.8_{7}.8_{7}.8_{7}.8_{7}
4.4.8_{2}.8_{2}.8_{8}.8_{8}

#MMJT_TO_anneal_parms 11 7.419757731 7.023672017 5.411927581 0.148993592 0.441512793 0.579779913 0.076729145 0.308175084 0.830617466 0.182211584 0.000000021 0.226856516
# Graph Descriptor
# 52
# 2
# 2 3 
# 2
# 0 0 1
# 0 10 1

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52_2_72634 Dupes Run TOTOPOL

CIF file