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CIF file

# This CIF file was created by TO_anneal version 1.007

data_91a_1_718_bgbmin.cif
# energy = 4.373877
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.0065
_cell_length_b           5.0065
_cell_length_c           9.5752
_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 0.18530 0.18520 0.33148
O O_11_1 0.01290 0.00000 0.25000
O O_11_2 0.45554 0.00000 0.25000
O O_11_3 0.50000 0.07684 0.50000
O O_11_4 0.40551 0.40551 0.37500

_iza_sc_Energy_eV_TO2 = 4.373877

_iza_sc_FrameworkDensity = 33.333327

_iza_sc_avgTD10 = 1168.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 40 67 104 146 198 255 322 392 472 557 652 750

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8

#MMJT_TO_anneal_parms 9 5.006474675 9.575187147 0.185296743 0.185196554 0.331478868 0.012900025 0.455537281 0.076837662 0.405509892 4.373877478
# Graph Descriptor
# 91
# 1
# 0 
# 4
# 0 18 0
# 0 23 0
# 0 25 0
# 0 27 0

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91a_1_718 Dupes Run TOTOPOL

CIF file