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CIF file

# This CIF file was created by TO_anneal version 1.009

data_165_2_13094_bgbmin.cif
# energy = 0.114097
#FD = 25.29 T-atoms/1000 Angstroms^3

_cell_length_a           10.9878
_cell_length_b           10.9878
_cell_length_c           9.0776
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -3 c 1'
_symmetry_Int_Tables_number 165

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.49499 0.24809 0.07389
O O_11_1 0.58609 0.17329 0.02880
O O_12_1 0.23782 0.47390 0.24999
O O_12_2 0.33834 0.16973 0.00000
Si Si2 0.15856 0.31734 0.18225
O O_22_1 0.23748 0.23748 0.25000
O O_22_2 0.00000 0.23974 0.25000

_iza_sc_Energy_eV_TO2 = 0.114097

_iza_sc_FrameworkDensity = 25.286481

_iza_sc_avgTD10 = 1011.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 44 64 100 122 164 214 264 322 362 432 512 600 
1 4 12 25 42 66 94 131 170 208 258 312 382 447 502 578

loop_
_iza_sc_VertexSymbols
3.6_{2}.6.6.6.6
6.6.6.6.6.6_{2}

#MMJT_TO_anneal_parms 19 10.987819744 9.077560743 0.494988623 0.248089071 0.073888932 0.158560071 0.317337507 0.182250105 0.586092530 0.173289253 0.028796678 0.237817964 0.473900068 0.249994819 0.338336470 0.169728143 0.000000157 0.237481675 0.239743467 0.114097180
# Graph Descriptor
# 165
# 2
# 0 0 
# 5
# 0 2 0
# 0 7 1
# 0 18 1
# 1 7 1
# 1 11 1

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165_2_13094 Dupes Run TOTOPOL

CIF file