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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_350611_bgbmin.cif
# energy = 0.306453
#FD = 22.13 T-atoms/1000 Angstroms^3

_cell_length_a           9.2782
_cell_length_b           9.2782
_cell_length_c           16.7953
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 2 2'
_symmetry_Int_Tables_number 98

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.36517 0.05744
O O_11_1 0.00000 0.50000 0.11321
O O_11_2 0.00000 0.25000 0.12500
O O_12_1 0.13443 0.34510 0.00001
O O_12_2 0.16257 0.61438 0.01195
Si Si2 0.46808 0.24335 0.02837
O O_22_1 0.48220 0.25000 0.12500
O O_22_2 0.40359 0.40359 0.00000

_iza_sc_Energy_eV_TO2 = 0.306453

_iza_sc_FrameworkDensity = 22.132762

_iza_sc_avgTD10 = 1093.000

loop_
_iza_sc_CoordinationSequence
1 4 8 19 36 67 101 136 193 243 286 355 431 495 574 664 
1 4 9 18 34 68 100 138 189 239 292 360 415 503 574 658

loop_
_iza_sc_VertexSymbols
3.6.3.10.10_{2}.11_{2}
3.6.6.10_{2}.10.10_{3}

#MMJT_TO_anneal_parms 18 9.278178619 16.795344390 0.000000000 0.365168968 0.057436532 0.468078270 0.243353765 0.028374322 0.113207518 0.000000000 0.134428606 0.345098494 0.000010012 0.162573675 0.614379871 0.011952007 0.482197856 0.403592027 0.306452524
# Graph Descriptor
# 98
# 2
# 0 0 
# 6
# 0 4 0
# 0 13 0
# 0 15 1
# 0 20 1
# 1 13 1
# 1 15 1

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98_2_350611 Dupes Run TOTOPOL

CIF file