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CIF file

# This CIF file was created by TO_anneal version 1.007

data_179a_1_1275_bgbmin.cif
# energy = 1.679181
#FD = 29.66 T-atoms/1000 Angstroms^3

_cell_length_a           12.6087
_cell_length_b           12.6087
_cell_length_c           2.9391
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 65 2 2'
_symmetry_Int_Tables_number 179

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.45689 0.11306 0.61571
O O_11_1 0.34298 0.00000 1.00000
O O_11_2 0.54593 0.09186 0.25000
O O_11_3 0.60001 0.20001 0.75000
O O_11_4 0.41275 0.20638 0.41667

_iza_sc_Energy_eV_TO2 = 1.679181

_iza_sc_FrameworkDensity = 29.655226

_iza_sc_avgTD10 = 1453.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 48 78 120 180 266 332 386 476 580 684 792 907

loop_
_iza_sc_VertexSymbols
6.6_{2}.6_{3}.6_{3}.6_{3}.10_{4}

#MMJT_TO_anneal_parms 9 12.608673398 2.939074468 0.456889227 0.113062487 0.615714369 0.342981410 0.091855460 0.200012408 0.206376764 1.679180744
# Graph Descriptor
# 179
# 1
# 0 
# 4
# 0 23 0
# 0 32 0
# 0 33 0
# 0 34 0

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179a_1_1275 Dupes Run TOTOPOL

CIF file