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CIF file

# This CIF file was created by TO_anneal version 1.007

data_116_1_51_bgbmin.cif
# energy = 4.378709
#FD = 32.46 T-atoms/1000 Angstroms^3

_cell_length_a           3.0867
_cell_length_b           3.0867
_cell_length_c           12.9319
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 c 2'
_symmetry_Int_Tables_number 116

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 1.00000 0.12493
O O_11_1 0.50000 1.00000 0.16300
O O_11_2 0.00000 1.00000 0.00000
O O_11_3 0.00000 1.00000 0.25000

_iza_sc_Energy_eV_TO2 = 4.378709

_iza_sc_FrameworkDensity = 32.464153

_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 4 3.086714401 12.931920292 0.124933582 0.162998899 4.378709408
# Graph Descriptor
# 116
# 1
# 3 
# 3
# 0 8 0
# 0 12 0
# 0 20 0

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116_1_51 Dupes Run TOTOPOL

CIF file