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CIF file

# This CIF file was created by TO_anneal version 1.007

data_95a_1_1242_bgbmin.cif
# energy = 1.789908
#FD = 32.94 T-atoms/1000 Angstroms^3

_cell_length_a           5.9148
_cell_length_b           5.9148
_cell_length_c           6.9411
_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 0.28734 0.26295 0.82532
O O_11_1 0.50000 0.27062 1.00000
O O_11_2 0.21531 0.00000 0.75000
O O_11_3 0.50000 0.15256 0.50000
O O_11_4 0.35497 0.35497 0.62500

_iza_sc_Energy_eV_TO2 = 1.789908

_iza_sc_FrameworkDensity = 32.944274

_iza_sc_avgTD10 = 1395.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 50 85 128 178 236 301 374 456 546 642 746 858

loop_
_iza_sc_VertexSymbols
6.6.6.6_{3}.6_{2}.6_{4}

#MMJT_TO_anneal_parms 9 5.914822551 6.941072872 0.287340386 0.262953976 0.825320004 0.270618229 0.215306216 0.152555318 0.354970204 1.789908392
# Graph Descriptor
# 95
# 1
# 0 
# 4
# 0 22 0
# 0 24 0
# 0 26 0
# 0 28 0

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95a_1_1242 Dupes Run TOTOPOL

CIF file