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CIF file

# This CIF file was created by TO_anneal version 1.009

data_122_2_90746_bgbmin.cif
# energy = 0.433316
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           3.9388
_cell_length_b           3.9388
_cell_length_c           23.2046
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I -4 2 d'
_symmetry_Int_Tables_number 122

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 0.07776
O O_11_1 0.19570 0.25000 0.12500
O O_12_1 0.26430 0.74940 0.04034
Si Si2 0.50000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.433316

_iza_sc_FrameworkDensity = 33.333289

_iza_sc_avgTD10 = 1705.000

loop_
_iza_sc_CoordinationSequence
1 4 12 36 69 109 160 217 286 362 449 544 650 762 887 1018 
1 4 12 36 68 110 160 218 284 364 448 544 650 764 884 1020

loop_
_iza_sc_VertexSymbols
8_{6}.8_{6}.8_{7}.8_{11}.8_{11}.8_{11}
8_{8}.8_{8}.8_{8}.8_{8}.8_{8}.8_{8}

#MMJT_TO_anneal_parms 7 3.938806331 23.204586002 0.077758309 0.195701330 0.264298108 0.749404142 0.040340531 0.433316291
# Graph Descriptor
# 122
# 2
# 3 8 
# 2
# 0 17 0
# 0 0 1

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122_2_90746 Dupes Run TOTOPOL

CIF file