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CIF file

# This CIF file was created by TO_anneal version 1.009

data_188_2_7473_bgbmin.cif
# energy = 0.379637
#FD = 20.20 T-atoms/1000 Angstroms^3

_cell_length_a           12.5265
_cell_length_b           12.5265
_cell_length_c           8.7421
_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 0.00000 0.20411 0.06701
O O_11_1 0.00096 0.20557 0.25000
O O_11_2 0.27468 0.13734 0.00000
O O_11_3 0.06904 0.13808 0.00000
O O_12_1 0.05867 0.33559 0.00000
Si Si2 0.35491 0.46802 0.06349
O O_22_1 0.35214 0.46353 0.25000
O O_22_2 0.50000 0.00000 0.00000
O O_22_3 0.26323 0.52646 0.00000

_iza_sc_Energy_eV_TO2 = 0.379637

_iza_sc_FrameworkDensity = 20.202576

_iza_sc_avgTD10 = 828.000

loop_
_iza_sc_CoordinationSequence
1 4 11 21 35 53 77 105 137 172 212 256 305 357 413 473 
1 4 11 21 35 53 77 105 137 172 212 256 305 357 413 473

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{3}.6_{2}.6_{3}
4.6_{2}.6.6_{3}.6_{2}.6_{3}

#MMJT_TO_anneal_parms 19 12.526481074 8.742098291 0.000000015 0.204106513 0.067013117 0.354908292 0.468020735 0.063491951 0.000957795 0.205567066 0.137340586 0.138083304 0.058667255 0.335587144 0.000000166 0.352141372 0.463532786 0.000000120 0.526457152 0.379636741
# Graph Descriptor
# 188
# 2
# 0 0 
# 7
# 0 7 0
# 0 14 0
# 0 18 0
# 0 18 1
# 1 7 1
# 1 17 1
# 1 18 1

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188_2_7473 Dupes Run TOTOPOL

CIF file