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CIF file

# This CIF file was created by TO_anneal version 1.006

data_104_2_4766_bgbmin.cif
# energy = 0.795768
#FD = 25.67 T-atoms/1000 Angstroms^3

_cell_length_a           11.2526
_cell_length_b           11.2526
_cell_length_c           4.9231
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4 n c'
_symmetry_Int_Tables_number 104

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.20013 0.22019 0.00000
O O_11_1 0.26567 0.32196 0.17042
O O_12_1 0.30429 0.12590 0.07606
O O_12_2 0.06830 0.22486 0.13695
Si Si2 0.35641 0.00000 0.13348
O O_22_1 0.06284 0.41146 0.41616

_iza_sc_Energy_eV_TO2 = 0.795768

_iza_sc_FrameworkDensity = 25.666974

_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 19 11.252602538 4.923107809 0.200126676 0.220192642 0.356410974 0.000001766 0.133476126 0.265669669 0.321960969 0.170416917 0.304288985 0.125902704 0.076062961 0.068301396 0.224861237 0.136950177 0.062835758 0.411464004 0.416163990 0.795767956
# Graph Descriptor
# 104
# 2
# 0 0 
# 4
# 0 17 0
# 0 0 1
# 0 5 1
# 1 21 1

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104_2_4766 Dupes Run TOTOPOL

CIF file