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CIF file

# This CIF file was created by TO_anneal version 1.007

data_179a_1_1119_bgbmin.cif
# energy = 1.246986
#FD = 30.58 T-atoms/1000 Angstroms^3

_cell_length_a           9.0265
_cell_length_b           9.0265
_cell_length_c           5.5612
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 65 2 2'
_symmetry_Int_Tables_number 179

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.44431 0.18272 0.62750
O O_11_1 0.42783 0.00000 0.50000
O O_11_2 0.61773 0.23545 0.25000
O O_11_3 0.30870 0.15435 0.41667
O O_11_4 0.37660 0.18830 0.91667

_iza_sc_Energy_eV_TO2 = 1.246986

_iza_sc_FrameworkDensity = 30.580304

_iza_sc_avgTD10 = 1465.000

loop_
_iza_sc_CoordinationSequence
1 4 12 28 50 82 128 181 244 325 410 489 588 708 824 933

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

#MMJT_TO_anneal_parms 9 9.026486281 5.561236500 0.444312463 0.182719519 0.627503685 0.427829761 0.235453443 0.154351034 0.188300696 1.246985698
# Graph Descriptor
# 179
# 1
# 0 
# 4
# 0 22 0
# 0 29 0
# 0 34 0
# 0 35 0

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179a_1_1119 Dupes Run TOTOPOL

CIF file