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CIF file

# This CIF file was created by TO_anneal version 1.006

data_114_2_9631_bgbmin.cif
# energy = 0.781695
#FD = 25.46 T-atoms/1000 Angstroms^3

_cell_length_a           11.2770
_cell_length_b           11.2770
_cell_length_c           4.9416
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 21 c'
_symmetry_Int_Tables_number 114

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.22211 0.19918 0.39504
O O_11_1 0.23619 0.17563 0.06710
O O_12_1 0.12918 0.30634 0.45481
O O_12_2 0.43090 0.27754 0.04428
Si Si2 0.00000 0.35378 0.44317
O O_22_1 0.42744 0.08000 0.31659

_iza_sc_Energy_eV_TO2 = 0.781695

_iza_sc_FrameworkDensity = 25.460669

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8
4.6.4.6.6.8

#MMJT_TO_anneal_parms 20 11.276954374 4.941587980 0.222107912 0.199179256 0.395039473 0.000000617 0.353783141 0.443166479 0.236191340 0.175626805 0.067100936 0.129176404 0.306338991 0.454811516 0.430900222 0.277535747 0.044281996 0.427439399 0.079999716 0.316587188 0.781694850
# Graph Descriptor
# 114
# 2
# 0 0 
# 4
# 0 17 0
# 0 0 1
# 0 6 1
# 1 23 1

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114_2_9631 Dupes Run TOTOPOL

CIF file