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CIF file

# This CIF file was created by TO_anneal version 1.009

data_141-2_2_422_bgbmin.cif
# energy = 0.802283
#FD = 23.15 T-atoms/1000 Angstroms^3

_cell_length_a           6.3835
_cell_length_b           6.3835
_cell_length_c           21.2042
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41/a m d'
_symmetry_Int_Tables_number 141
_space_group.IT_coordinate_system_code '2'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 -0.25000 0.12500
O O_12_1 0.19366 -0.25000 0.07621
Si Si2 0.21401 0.25000 0.00000
O O_22_1 0.00000 0.25000 0.03757
O O_22_2 0.30645 0.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.802283

_iza_sc_FrameworkDensity = 23.146601

_iza_sc_avgTD10 = 763.400

loop_
_iza_sc_CoordinationSequence
1 4 8 12 20 36 60 92 128 160 212 260 306 372 436 488 
1 4 8 14 24 40 68 96 130 172 214 261 320 373 434 508

loop_
_iza_sc_VertexSymbols
3.3.14_{32}.14_{32}.14_{32}.14_{32}
3.14_{16}.4.14_{32}.4.14_{32}

#MMJT_TO_anneal_parms 8 6.383526572 21.204177401 0.214008417 0.000000013 0.193664481 0.076205261 0.037574874 0.306447779 0.802282696
# Graph Descriptor
# 141-2
# 2
# 10 11 
# 3
# 0 6 1
# 1 1 1
# 1 9 1

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141-2_2_422 Dupes Run TOTOPOL

CIF file