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CIF file

# This CIF file was created by TO_anneal version 1.007

data_95a_1_277_bgbmin.cif
# energy = 0.627928
#FD = 32.86 T-atoms/1000 Angstroms^3

_cell_length_a           5.2268
_cell_length_b           5.2268
_cell_length_c           8.9128
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 43 2 2'
_symmetry_Int_Tables_number 95

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.33495 0.26398 0.30962
O O_11_1 0.36466 0.26384 0.76597
O O_11_2 0.19649 0.00000 0.25000
O O_11_3 0.50000 0.17560 1.00000

_iza_sc_Energy_eV_TO2 = 0.627928

_iza_sc_FrameworkDensity = 32.855921

_iza_sc_avgTD10 = 1159.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 48 74 108 148 192 246 304 366 440 516 596 690

loop_
_iza_sc_VertexSymbols
4.8_{6}.4.8_{6}.8_{6}.8_{6}

#MMJT_TO_anneal_parms 10 5.226752026 8.912766855 0.334949163 0.263984596 0.309624501 0.364657290 0.263841948 0.765970818 0.196488999 0.175597327 0.627927601
# Graph Descriptor
# 95
# 1
# 0 
# 3
# 0 12 0
# 0 23 0
# 0 25 0

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95a_1_277 Dupes Run TOTOPOL

CIF file