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CIF file

# This CIF file was created by TO_anneal version 1.009

data_112_2_49718_bgbmin.cif
# energy = 0.958805
#FD = 26.66 T-atoms/1000 Angstroms^3

_cell_length_a           6.1836
_cell_length_b           6.1836
_cell_length_c           11.7723
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 2 c'
_symmetry_Int_Tables_number 112

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.13088 0.27815 0.36143
O O_11_1 0.00000 0.50000 0.35339
O O_11_2 0.00000 0.19143 0.25000
O O_12_1 0.39605 0.21100 0.35609
O O_12_2 0.06848 0.29628 0.49489
Si Si2 0.50000 0.00000 0.07537

_iza_sc_Energy_eV_TO2 = 0.958805

_iza_sc_FrameworkDensity = 26.658378

_iza_sc_avgTD10 = 1289.000

loop_
_iza_sc_CoordinationSequence
1 4 9 22 48 81 118 164 218 281 339 424 503 576 693 786 
1 4 10 21 48 85 112 170 218 270 358 410 492 608 664 784

loop_
_iza_sc_VertexSymbols
3.9.4.8_{2}.9.9
3.9.8.8.8.8

#MMJT_TO_anneal_parms 14 6.183614242 11.772338535 0.130884240 0.278152961 0.361432818 0.075367283 0.353391287 0.191427513 0.396054249 0.211001237 0.356085436 0.068478060 0.296278446 0.494887253 0.958804582
# Graph Descriptor
# 112
# 2
# 0 3 
# 4
# 0 2 0
# 0 13 0
# 0 14 1
# 0 19 1

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112_2_49718 Dupes Run TOTOPOL

CIF file