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CIF file

# This CIF file was created by TO_anneal version 1.007

data_178a_1_40_bgbmin.cif
# energy = 1.193045
#FD = 20.60 T-atoms/1000 Angstroms^3

_cell_length_a           10.0489
_cell_length_b           10.0489
_cell_length_c           6.6608
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 61 2 2'
_symmetry_Int_Tables_number 178

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.55095 0.18497 0.47113
O O_11_1 0.52330 0.23980 0.88980
O O_11_2 0.45148 0.00000 0.50000
O O_11_3 0.43402 0.21701 0.58333

_iza_sc_Energy_eV_TO2 = 1.193045

_iza_sc_FrameworkDensity = 20.600957

_iza_sc_avgTD10 = 1046.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 40 68 101 128 171 222 277 327 392 470 536 610

loop_
_iza_sc_VertexSymbols
4.7_{3}.4.7_{4}.7_{2}.7_{5}

#MMJT_TO_anneal_parms 10 10.048888274 6.660812178 0.550953434 0.184969868 0.471134759 0.523295059 0.239799659 0.889795222 0.451481138 0.217008621 1.193044676
# Graph Descriptor
# 178
# 1
# 0 
# 3
# 0 5 0
# 0 22 0
# 0 35 0

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178a_1_40 Dupes Run TOTOPOL

CIF file