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CIF file

# This CIF file was created by TO_anneal version 1.007

data_180a_1_377_bgbmin.cif
# energy = 4.432970
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.4964
_cell_length_b           5.4964
_cell_length_c           13.7598
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 62 2 2'
_symmetry_Int_Tables_number 180

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.31638 0.15819 0.91457
O O_11_1 0.00000 0.00000 0.91512
O O_11_2 0.25819 0.12910 0.16667
O O_11_3 0.61745 0.23489 0.50000
O O_11_4 0.29639 0.14819 0.66667

_iza_sc_Energy_eV_TO2 = 4.432970

_iza_sc_FrameworkDensity = 33.333296

_iza_sc_avgTD10 = 1445.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 43 85 135 184 244 318 400 490 590 698 814 939

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.10_{2}.6_{2}.10_{2}

#MMJT_TO_anneal_parms 9 5.496413799 13.759844125 0.316384181 0.158187397 0.914567906 0.915115609 0.129095592 0.234893591 0.148193092 4.432969845
# Graph Descriptor
# 180
# 1
# 0 
# 4
# 0 11 0
# 0 29 0
# 0 31 0
# 0 34 0

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180a_1_377 Dupes Run TOTOPOL

CIF file