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CIF file

# This CIF file was created by TO_anneal version 1.007

data_91a_1_110_bgbmin.cif
# energy = 0.393861
#FD = 30.66 T-atoms/1000 Angstroms^3

_cell_length_a           6.4191
_cell_length_b           6.4191
_cell_length_c           6.3321
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 41 2 2'
_symmetry_Int_Tables_number 91

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.26737 0.00001 0.00195
O O_11_1 0.20439 0.11748 0.71796
O O_11_2 0.50000 0.07904 1.00000
O O_11_3 0.20344 0.20344 0.37500

_iza_sc_Energy_eV_TO2 = 0.393861

_iza_sc_FrameworkDensity = 30.661568

_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 6.419072107 6.332148870 0.267366972 0.000012338 0.001948997 0.204392775 0.117475739 0.717964777 0.079037212 0.203437665 0.393861276
# Graph Descriptor
# 91
# 1
# 0 
# 3
# 0 9 0
# 0 20 0
# 0 29 0

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91a_1_110 Dupes Run TOTOPOL

CIF file