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CIF file

# This CIF file was created by TO_anneal version 1.007

data_181a_1_973_bgbmin.cif
# energy = 1.273741
#FD = 32.75 T-atoms/1000 Angstroms^3

_cell_length_a           8.5657
_cell_length_b           8.5657
_cell_length_c           5.7667
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 64 2 2'
_symmetry_Int_Tables_number 181

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.45078 0.17184 0.61352
O O_11_1 0.50000 0.00000 0.69718
O O_11_2 0.61670 0.23340 1.00000
O O_11_3 0.36458 0.18229 0.33333
O O_11_4 0.31893 0.15947 0.83333

_iza_sc_Energy_eV_TO2 = 1.273741

_iza_sc_FrameworkDensity = 32.749448

_iza_sc_avgTD10 = 1311.000

loop_
_iza_sc_CoordinationSequence
1 4 12 28 48 78 119 163 217 284 357 433 526 635 740 844

loop_
_iza_sc_VertexSymbols
6.6_{2}.6.6_{3}.6_{2}.8_{5}

#MMJT_TO_anneal_parms 9 8.565657718 5.766671327 0.450778220 0.171843550 0.613523045 0.697177881 0.233401443 0.182287991 0.159465890 1.273741378
# Graph Descriptor
# 181
# 1
# 0 
# 4
# 0 14 0
# 0 31 0
# 0 38 0
# 0 39 0

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181a_1_973 Dupes Run TOTOPOL

CIF file