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CIF file

# This CIF file was created by TO_anneal version 1.007

data_180a_1_2052_bgbmin.cif
# energy = 1.685433
#FD = 26.20 T-atoms/1000 Angstroms^3

_cell_length_a           10.2031
_cell_length_b           10.2031
_cell_length_c           5.0795
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 62 2 2'
_symmetry_Int_Tables_number 180

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.52873 0.15078 0.29508
O O_11_1 0.38883 0.00000 0.50000
O O_11_2 0.55604 0.27802 0.66667
O O_11_3 0.56469 0.12937 1.00000
O O_11_4 0.43087 0.21544 0.16667

_iza_sc_Energy_eV_TO2 = 1.685433

_iza_sc_FrameworkDensity = 26.203861

_iza_sc_avgTD10 = 1421.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 49 82 128 184 239 307 393 478 566 681 806 912

loop_
_iza_sc_VertexSymbols
4.8.4.8_{7}.8_{3}.8_{5}

#MMJT_TO_anneal_parms 9 10.203091937 5.079508904 0.528729378 0.150778475 0.295078779 0.388827522 0.278018155 0.129372175 0.215435539 1.685432700
# Graph Descriptor
# 180
# 1
# 0 
# 4
# 0 24 0
# 0 30 0
# 0 35 0
# 0 38 0

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180a_1_2052 Dupes Run TOTOPOL

CIF file