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CIF file

# This CIF file was created by TO_anneal version 1.007

data_91a_1_114_bgbmin.cif
# energy = 1.348972
#FD = 30.85 T-atoms/1000 Angstroms^3

_cell_length_a           7.2864
_cell_length_b           7.2864
_cell_length_c           4.8839
_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 0.28746 0.00039 0.56407
O O_11_1 0.17663 0.17416 0.00446
O O_11_2 0.50000 0.00400 0.50000
O O_11_3 0.23799 0.00000 0.25000

_iza_sc_Energy_eV_TO2 = 1.348972

_iza_sc_FrameworkDensity = 30.852977

_iza_sc_avgTD10 = 1138.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 47 74 105 145 190 239 299 362 428 507 589 673

loop_
_iza_sc_VertexSymbols
4.8.4.8_{5}.8_{6}.8_{8}

#MMJT_TO_anneal_parms 10 7.286411243 4.883886348 0.287463515 0.000391820 0.564073546 0.176626219 0.174162611 0.004461544 0.004002835 0.237991958 1.348972357
# Graph Descriptor
# 91
# 1
# 0 
# 3
# 0 9 0
# 0 21 0
# 0 23 0

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91a_1_114 Dupes Run TOTOPOL

CIF file