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CIF file

# This CIF file was created by TO_anneal version 1.009

data_150_2_10815_bgbmin.cif
# energy = 0.865506
#FD = 24.31 T-atoms/1000 Angstroms^3

_cell_length_a           10.2736
_cell_length_b           10.2736
_cell_length_c           5.4014
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 3 2 1'
_symmetry_Int_Tables_number 150

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.32044 0.21048 0.24983
O O_11_1 0.22730 0.22730 0.00000
O O_11_2 0.22710 0.22710 0.50000
O O_12_1 0.50787 0.31505 0.25007
O O_12_2 0.37379 0.08217 0.24954
Si Si2 0.53592 0.46408 0.25020
O O_22_1 0.46588 0.46588 0.00000
O O_22_2 0.46593 0.46593 0.50000

_iza_sc_Energy_eV_TO2 = 0.865506

_iza_sc_FrameworkDensity = 24.305081

_iza_sc_avgTD10 = 817.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 54 78 104 134 168 210 256 302 352 406 470 
1 4 10 20 34 54 78 104 134 168 210 256 302 352 406 470

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.6
4.6.4.6.6.6

#MMJT_TO_anneal_parms 18 10.273619509 5.401403137 0.320443800 0.210478061 0.249829211 0.535924098 0.464075695 0.250199373 0.227296484 0.227097951 0.507871380 0.315046846 0.250070820 0.373786764 0.082165581 0.249540175 0.465882329 0.465934685 0.865505646
# Graph Descriptor
# 150
# 2
# 0 0 
# 6
# 0 7 0
# 0 8 0
# 0 0 1
# 0 2 1
# 1 7 1
# 1 8 1

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150_2_10815 Dupes Run TOTOPOL

CIF file