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CIF file

# This CIF file was created by TO_anneal version 1.007

data_141_1_4_bgbmin.cif
# energy = 4.525643
#FD = 30.03 T-atoms/1000 Angstroms^3

_cell_length_a           6.6201
_cell_length_b           6.6201
_cell_length_c           12.1572
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'I 41/a m d:1'
_symmetry_Int_Tables_number 141

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.24416 0.25000 0.12500
O O_11_1 0.30368 0.30368 0.00000
O O_11_2 0.00000 0.25000 0.12500
O O_11_3 0.50000 0.25000 0.12500

_iza_sc_Energy_eV_TO2 = 4.525643

_iza_sc_FrameworkDensity = 30.030343

_iza_sc_avgTD10 = 1489.000

loop_
_iza_sc_CoordinationSequence
1 4 12 30 58 94 138 190 250 318 394 478 570 670 778 894

loop_
_iza_sc_VertexSymbols
6.6.6.6.6_{2}.0

#MMJT_TO_anneal_parms 4 6.620071207 12.157222484 0.244156670 0.303675744 4.525642552
# Graph Descriptor
# 141
# 1
# 5 
# 3
# 0 10 0
# 0 15 0
# 0 16 0

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141_1_4 Dupes Run TOTOPOL

CIF file