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CIF file

# This CIF file was created by TO_anneal version 1.007

data_95a_1_164_bgbmin.cif
# energy = 0.282017
#FD = 24.28 T-atoms/1000 Angstroms^3

_cell_length_a           6.0887
_cell_length_b           6.0887
_cell_length_c           8.8885
_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 0.24792 0.00063 0.97687
O O_11_1 0.19097 0.10112 0.35820
O O_11_2 0.50000 0.07960 1.00000
O O_11_3 0.21889 0.21889 0.62500

_iza_sc_Energy_eV_TO2 = 0.282017

_iza_sc_FrameworkDensity = 24.278000

_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 6.088692164 8.888511493 0.247917680 0.000632210 0.976874856 0.190974972 0.101123365 0.358204019 0.079604581 0.218886144 0.282016852
# Graph Descriptor
# 95
# 1
# 0 
# 3
# 0 10 0
# 0 22 0
# 0 30 0

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95a_1_164 Dupes Run TOTOPOL

CIF file