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CIF file

# This CIF file was created by TO_anneal version 1.007

data_91a_1_223_bgbmin.cif
# energy = 0.989327
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           4.9845
_cell_length_b           4.9845
_cell_length_c           9.6597
_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 0.30015 0.20256 0.60367
O O_11_1 0.49349 0.24927 0.24847
O O_11_2 0.50000 0.04003 0.50000
O O_11_3 0.02074 0.02074 0.87500

_iza_sc_Energy_eV_TO2 = 0.989327

_iza_sc_FrameworkDensity = 33.333324

_iza_sc_avgTD10 = 1085.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 45 69 99 139 181 229 284 340 405 479 553 638

loop_
_iza_sc_VertexSymbols
4.8_{5}.4.8_{7}.8_{6}.8_{8}

#MMJT_TO_anneal_parms 10 4.984534487 9.659666876 0.300153134 0.202562266 0.603673993 0.493485576 0.249269429 0.248471688 0.040030800 0.020737916 0.989327489
# Graph Descriptor
# 91
# 1
# 0 
# 3
# 0 11 0
# 0 21 0
# 0 30 0

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91a_1_223 Dupes Run TOTOPOL

CIF file