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CIF file

# This CIF file was created by TO_anneal version 1.007

data_117_1_15_bgbmin.cif
# energy = 2.115936
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           6.4458
_cell_length_b           6.4458
_cell_length_c           5.7765
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 b 2'
_symmetry_Int_Tables_number 117

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.33759 0.24373 0.24964
O O_11_1 0.08473 0.21313 0.33138
O O_11_2 0.36495 0.13505 0.00000
O O_11_3 0.36737 0.13263 0.50000

_iza_sc_Energy_eV_TO2 = 2.115936

_iza_sc_FrameworkDensity = 33.333184

_iza_sc_avgTD10 = 1489.000

loop_
_iza_sc_CoordinationSequence
1 4 12 30 58 94 138 190 250 318 394 478 570 670 778 894

loop_
_iza_sc_VertexSymbols
6.6.6.6.6_{2}.0

#MMJT_TO_anneal_parms 10 6.445771306 5.776481743 0.337588655 0.243725545 0.249640123 0.084728687 0.213133406 0.331381354 0.135052909 0.132633792 2.115935591
# Graph Descriptor
# 117
# 1
# 0 
# 3
# 0 13 0
# 0 25 0
# 0 26 0

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117_1_15 Dupes Run TOTOPOL

CIF file