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CIF file

# This CIF file was created by TO_anneal version 1.007

data_95a_1_74_bgbmin.cif
# energy = 4.628583
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           6.9262
_cell_length_b           6.9262
_cell_length_c           5.0030
_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 0.44442 0.11532 0.70540
O O_11_1 0.33639 0.01043 1.00000
O O_11_2 0.24410 0.00000 0.75000
O O_11_3 0.34331 0.34331 0.62500

_iza_sc_Energy_eV_TO2 = 4.628583

_iza_sc_FrameworkDensity = 33.332651

_iza_sc_avgTD10 = 1211.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 40 69 108 153 204 265 336 413 496 589 692 801

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.10_{10}

#MMJT_TO_anneal_parms 10 6.926225433 5.002958280 0.444421844 0.115321216 0.705404528 0.336390526 0.010430705 0.999997407 0.244096220 0.343310049 4.628583106
# Graph Descriptor
# 95
# 1
# 0 
# 3
# 0 5 0
# 0 24 0
# 0 28 0

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95a_1_74 Dupes Run TOTOPOL

CIF file