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CIF file

# This CIF file was created by TO_anneal version 1.007

data_95a_1_53_bgbmin.cif
# energy = 4.239843
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           6.9498
_cell_length_b           6.9498
_cell_length_c           4.9690
_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 0.50000 0.13633 0.25476
O O_11_1 0.33308 0.00050 0.50163
O O_11_2 0.50000 0.27269 1.00000
O O_11_3 0.34150 0.34150 0.62500

_iza_sc_Energy_eV_TO2 = 4.239843

_iza_sc_FrameworkDensity = 33.333328

_iza_sc_avgTD10 = 1442.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 40 73 130 189 244 319 411 498 585 695 823 945

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.14_{318}

#MMJT_TO_anneal_parms 10 6.949808023 4.968962178 0.499999985 0.136333936 0.254761597 0.333080657 0.000498938 0.501630617 0.272690424 0.341504892 4.239843272
# Graph Descriptor
# 95
# 1
# 0 
# 3
# 0 5 0
# 0 20 0
# 0 31 0

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95a_1_53 Dupes Run TOTOPOL

CIF file