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CIF file

# This CIF file was created by TO_anneal version 1.009

data_52_2_72637_bgbmin.cif
# energy = 0.618038
#FD = 33.28 T-atoms/1000 Angstroms^3

_cell_length_a           5.9238
_cell_length_b           6.5507
_cell_length_c           6.1940
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P n n a'
_symmetry_Int_Tables_number 52

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.75000 0.00000 0.14146
O O_12_1 0.00000 0.03551 0.26823
O O_12_2 0.24598 0.20240 0.01545
Si Si2 0.13419 0.25000 0.25000

_iza_sc_Energy_eV_TO2 = 0.618038

_iza_sc_FrameworkDensity = 33.283813

_iza_sc_avgTD10 = 977.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 42 64 90 124 162 204 250 304 362 424 490 564 
1 4 10 24 42 64 92 124 162 204 252 304 362 424 492 564

loop_
_iza_sc_VertexSymbols
4.4.8_{7}.8_{7}.8_{7}.8_{7}
4.4.8_{2}.8_{2}.8_{8}.8_{8}

#MMJT_TO_anneal_parms 11 5.923750322 6.550707846 6.194010444 0.141460980 0.134189756 0.000000001 0.035505813 0.268227295 0.245979658 0.202403058 0.015453731 0.618037985
# Graph Descriptor
# 52
# 2
# 2 3 
# 2
# 0 1 1
# 0 10 1

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52_2_72637 Dupes Run TOTOPOL

CIF file