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CIF file

# This CIF file was created by TO_anneal version 1.009

data_188_2_7124_bgbmin.cif
# energy = 0.009276
#FD = 16.95 T-atoms/1000 Angstroms^3

_cell_length_a           13.7428
_cell_length_b           13.7428
_cell_length_c           8.6549
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -6 c 2'
_symmetry_Int_Tables_number 188

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00016 0.20593 0.06335
O O_11_1 0.00075 0.20498 0.25000
O O_11_2 0.15818 0.07909 0.00000
O O_11_3 0.12713 0.25426 0.00000
O O_12_1 0.33329 0.04787 0.00258
Si Si2 0.46083 0.12735 0.06334
O O_22_1 0.46239 0.12831 0.25000
O O_22_2 0.53952 0.46048 0.00000
O O_22_3 0.50838 0.25419 0.00000

_iza_sc_Energy_eV_TO2 = 0.009276

_iza_sc_FrameworkDensity = 16.953949

_iza_sc_avgTD10 = 772.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 33 50 72 98 128 160 196 238 283 332 384 440 
1 4 10 20 33 50 72 98 128 160 196 238 283 332 384 440

loop_
_iza_sc_VertexSymbols
4.6.4.6_{2}.6.8_{2}
4.6.4.6_{2}.6.8_{2}

#MMJT_TO_anneal_parms 19 13.742788984 8.654858559 0.000157951 0.205934502 0.063352637 0.460826123 0.127345314 0.063343552 0.000754088 0.204978194 0.079087595 0.254259161 0.333294926 0.047874504 0.002584632 0.462386201 0.128311729 0.460475057 0.254190388 0.009275925
# Graph Descriptor
# 188
# 2
# 0 0 
# 7
# 0 7 0
# 0 14 0
# 0 18 0
# 0 1 1
# 1 7 1
# 1 19 1
# 1 20 1

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188_2_7124 Dupes Run TOTOPOL

CIF file