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CIF file

# This CIF file was created by TO_anneal version 1.007

data_117_1_13_bgbmin.cif
# energy = 2.599748
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           6.3260
_cell_length_b           6.3260
_cell_length_c           5.9972
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 b 2'
_symmetry_Int_Tables_number 117

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.34369 0.25008
O O_11_1 0.28104 0.31459 0.25012
O O_11_2 0.37207 0.12793 0.00000
O O_11_3 0.37202 0.12798 0.50000

_iza_sc_Energy_eV_TO2 = 2.599748

_iza_sc_FrameworkDensity = 33.333330

_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 10 6.326033612 5.997196716 0.000000741 0.343686194 0.250077124 0.281037571 0.314593844 0.250120617 0.127933650 0.127976345 2.599747773
# Graph Descriptor
# 117
# 1
# 0 
# 3
# 0 13 0
# 0 21 0
# 0 22 0

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117_1_13 Dupes Run TOTOPOL

CIF file