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CIF file

# This CIF file was created by TO_anneal version 1.007

data_95a_1_270_bgbmin.cif
# energy = 1.444548
#FD = 24.85 T-atoms/1000 Angstroms^3

_cell_length_a           7.2194
_cell_length_b           7.2194
_cell_length_c           6.1776
_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 0.49141 0.22422 0.74800
O O_11_1 0.32789 0.32789 0.33731
O O_11_2 0.50000 0.26275 0.50000
O O_11_3 0.49921 0.00000 0.75000

_iza_sc_Energy_eV_TO2 = 1.444548

_iza_sc_FrameworkDensity = 24.846817

_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 7.219377333 6.177599408 0.491408576 0.224218351 0.747997032 0.327892115 0.327889311 0.337312655 0.262752386 0.499210072 1.444547582
# Graph Descriptor
# 95
# 1
# 0 
# 3
# 0 12 0
# 0 21 0
# 0 24 0

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95a_1_270 Dupes Run TOTOPOL

CIF file