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CIF file

# This CIF file was created by TO_anneal version 1.009

data_155_2_48077_bgbmin.cif
# energy = 0.278320
#FD = 21.46 T-atoms/1000 Angstroms^3

_cell_length_a           12.5314
_cell_length_b           12.5314
_cell_length_c           12.3364
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'R 3 2'
_symmetry_Int_Tables_number 155

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.43890 0.53066 0.07575
O O_11_1 0.41080 0.41080 0.00000
O O_11_2 0.33333 0.50484 0.16667
O O_12_1 0.45024 0.00836 0.14086
O O_12_2 0.17447 0.51685 0.00029
Si Si2 0.39916 0.08814 0.07965
O O_22_1 0.28945 0.00000 0.00000
O O_22_2 0.33333 0.13887 0.16667

_iza_sc_Energy_eV_TO2 = 0.278320

_iza_sc_FrameworkDensity = 21.457927

_iza_sc_avgTD10 = 575.000

loop_
_iza_sc_CoordinationSequence
1 4 6 12 18 36 50 76 94 124 154 180 206 260 306 332 
1 4 6 12 18 36 50 76 94 124 154 180 206 260 306 332

loop_
_iza_sc_VertexSymbols
3.12_{2}.3.12_{2}.3.16_{2}
3.12_{2}.3.12_{2}.3.16_{2}

#MMJT_TO_anneal_parms 18 12.531370647 12.336357926 0.438904890 0.530663035 0.075748579 0.399155483 0.088143617 0.079646236 0.410804444 0.504837729 0.450243989 0.008356535 0.140858151 0.174471612 0.516848176 0.000292006 0.289445871 0.138867100 0.278319662
# Graph Descriptor
# 155
# 2
# 0 0 
# 6
# 0 7 0
# 0 20 0
# 0 6 1
# 0 19 1
# 1 11 1
# 1 20 1

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155_2_48077 Dupes Run TOTOPOL

CIF file