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CIF file

# This CIF file was created by TO_anneal version 1.007

data_151_1_49_bgbmin.cif
# energy = 0.015414
#FD = 23.80 T-atoms/1000 Angstroms^3

_cell_length_a           5.0984
_cell_length_b           5.0984
_cell_length_c           11.1969
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 31 1 2'
_symmetry_Int_Tables_number 151

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.16667 0.83334 0.08333
O O_11_1 0.45606 0.91212 0.16667
O O_11_2 0.87728 0.75455 0.16667
O O_11_3 0.08788 0.54394 0.00000
O O_11_4 0.24546 0.12273 0.00000

_iza_sc_Energy_eV_TO2 = 0.015414

_iza_sc_FrameworkDensity = 23.803794

_iza_sc_avgTD10 = 1231.000

loop_
_iza_sc_CoordinationSequence
1 4 12 30 52 80 116 156 204 258 318 384 458 536 622 714

loop_
_iza_sc_VertexSymbols
6.6.6_{2}.6_{2}.8_{7}.8_{7}

#MMJT_TO_anneal_parms 9 5.098442452 11.196940963 0.166668806 0.833335821 0.083333333 0.912123738 0.754552479 0.543941077 0.122729677 0.015414157
# Graph Descriptor
# 151
# 1
# 0 
# 4
# 0 9 0
# 0 17 0
# 0 20 0
# 0 21 0

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151_1_49 Dupes Run TOTOPOL

CIF file