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CIF file

# This CIF file was created by TO_anneal version 1.006

data_128_2_7029_bgbmin.cif
# energy = 0.046597
#FD = 17.18 T-atoms/1000 Angstroms^3

_cell_length_a           9.8334
_cell_length_b           9.8334
_cell_length_c           12.0409
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4/m n c'
_symmetry_Int_Tables_number 128

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.21230 0.00000 0.13409
O O_11_1 0.13512 0.13512 0.17988
O O_11_2 0.20653 0.00000 0.00000
O O_12_1 0.36708 0.00000 0.17105
Si Si2 0.50000 0.00000 0.25000

_iza_sc_Energy_eV_TO2 = 0.046597

_iza_sc_FrameworkDensity = 17.177705

_iza_sc_avgTD10 = 742.200

loop_
_iza_sc_CoordinationSequence
1 4 9 19 34 48 66 96 127 151 183 232 281 316 357 427 
1 4 12 18 28 52 78 88 112 162 204 220 254 328 396 414

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.6
6.6.6.6.6.6

#MMJT_TO_anneal_parms 13 9.833383879 12.040897829 0.212303233 0.000000000 0.134087202 0.135120406 0.135121138 0.179877657 0.206526344 0.000000000 0.367084689 0.000000000 0.171053119 0.046597009
# Graph Descriptor
# 128
# 2
# 0 12 
# 3
# 0 5 0
# 0 22 0
# 0 0 1

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128_2_7029 Dupes Run TOTOPOL

CIF file