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CIF file

# This CIF file was created by TO_anneal version 1.007

data_95a_1_180_bgbmin.cif
# energy = 3.914881
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           4.9983
_cell_length_b           4.9983
_cell_length_c           9.6066
_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 0.24297 0.15758 0.78256
O O_11_1 0.28343 0.00000 0.55813
O O_11_2 0.50000 0.32516 0.50000
O O_11_3 0.00000 0.00000 0.62500

_iza_sc_Energy_eV_TO2 = 3.914881

_iza_sc_FrameworkDensity = 33.333302

_iza_sc_avgTD10 = 1085.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 45 69 99 139 181 229 284 340 405 479 553 638

loop_
_iza_sc_VertexSymbols
4.8_{5}.4.8_{7}.8_{6}.8_{8}

#MMJT_TO_anneal_parms 10 4.998276331 9.606631252 0.242967539 0.157578519 0.782557256 0.283428679 0.000000007 0.558128641 0.325158951 0.000000181 3.914881320
# Graph Descriptor
# 95
# 1
# 0 
# 3
# 0 10 0
# 0 26 0
# 0 30 0

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95a_1_180 Dupes Run TOTOPOL

CIF file