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CIF file

# This CIF file was created by TO_anneal version 1.007

data_95a_1_252_bgbmin.cif
# energy = 3.919013
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.0191
_cell_length_b           5.0191
_cell_length_c           9.5294
_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 0.33986 0.26074 0.46996
O O_11_1 0.50000 0.21262 0.68881
O O_11_2 0.17740 0.00000 0.75000
O O_11_3 0.49997 0.49997 0.62500

_iza_sc_Energy_eV_TO2 = 3.919013

_iza_sc_FrameworkDensity = 33.325768

_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 5.019058169 9.529395801 0.339859274 0.260742613 0.469957334 0.499995968 0.212615655 0.688805861 0.177400599 0.499967238 3.919013083
# Graph Descriptor
# 95
# 1
# 0 
# 3
# 0 12 0
# 0 18 0
# 0 31 0

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95a_1_252 Dupes Run TOTOPOL

CIF file