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CIF file

# This CIF file was created by TO_anneal version 1.007

data_178a_1_337_bgbmin.cif
# energy = 2.773225
#FD = 32.36 T-atoms/1000 Angstroms^3

_cell_length_a           5.8883
_cell_length_b           5.8883
_cell_length_c           12.3512
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 61 2 2'
_symmetry_Int_Tables_number 178

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.39308 0.06013 0.13051
O O_11_1 0.11948 0.00000 1.00000
O O_11_2 0.50000 0.00000 1.00000
O O_11_3 0.50000 0.00000 0.25000
O O_11_4 0.63858 0.31929 0.08333

_iza_sc_Energy_eV_TO2 = 2.773225

_iza_sc_FrameworkDensity = 32.356079

_iza_sc_avgTD10 = 1323.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 48 76 116 166 220 288 370 446 528 626 730 851

loop_
_iza_sc_VertexSymbols
4.8_{3}.4.8_{3}.8_{2}.8_{8}

#MMJT_TO_anneal_parms 9 5.888338811 12.351199892 0.393084523 0.060126471 0.130509135 0.119476288 0.499999985 0.000003979 0.319292006 2.773224897
# Graph Descriptor
# 178
# 1
# 0 
# 4
# 0 19 0
# 0 21 0
# 0 32 0
# 0 34 0

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178a_1_337 Dupes Run TOTOPOL

CIF file