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CIF file

# This CIF file was created by TO_anneal version 1.007

data_91a_1_1440_bgbmin.cif
# energy = 4.816204
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           4.3753
_cell_length_b           4.3753
_cell_length_c           6.2686
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 41 2 2'
_symmetry_Int_Tables_number 91

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.50000 0.02087 0.50000
O O_11_1 0.50000 0.00000 0.75000
O O_11_2 0.23768 0.23768 0.87500

_iza_sc_Energy_eV_TO2 = 4.816204

_iza_sc_FrameworkDensity = 33.333253

_iza_sc_avgTD10 = 1125.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 48 74 104 144 186 234 292 350 416 492 566 650

loop_
_iza_sc_VertexSymbols
6.6.6_{2}.6_{2}.6_{3}.6_{3}

#MMJT_TO_anneal_parms 5 4.375268472 6.268633582 0.020871926 0.499999964 0.237676287 4.816203900
# Graph Descriptor
# 91
# 1
# 2 
# 2
# 0 5 0
# 0 30 0

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91a_1_1440 Dupes Run TOTOPOL

CIF file