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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_87215_bgbmin.cif
# energy = 0.761376
#FD = 25.95 T-atoms/1000 Angstroms^3

_cell_length_a           5.5946
_cell_length_b           5.5946
_cell_length_c           39.4033
_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 0.24689 0.13857 0.08924
O O_11_1 0.00000 1.00000 0.09967
O O_11_2 0.50000 1.00000 0.07605
O O_11_3 0.32633 0.25000 0.12500
O O_12_1 0.13158 0.32819 0.06093
Si Si2 0.03013 0.25572 0.02197
O O_22_1 0.00000 1.00000 0.03429
O O_22_2 0.26587 0.26587 0.00000
O O_22_3 0.23593 0.76407 0.00000

_iza_sc_Energy_eV_TO2 = 0.761376

_iza_sc_FrameworkDensity = 25.946247

_iza_sc_avgTD10 = 1005.500

loop_
_iza_sc_CoordinationSequence
1 4 11 21 37 62 93 134 177 227 290 359 425 502 585 683 
1 4 5 12 31 57 75 107 166 226 270 329 410 502 554 658

loop_
_iza_sc_VertexSymbols
4.6.6.10.6.10
3.4.3.10_{2}.3.0

#MMJT_TO_anneal_parms 17 5.594628421 39.403330234 0.246890099 0.138565300 0.089236568 0.030134166 0.255715269 0.021971820 0.099668081 0.076054182 0.326325777 0.131583378 0.328194034 0.060929293 0.034286057 0.265871217 0.764073470 0.761375845
# Graph Descriptor
# 98
# 2
# 0 0 
# 7
# 0 3 0
# 0 6 0
# 0 13 0
# 0 0 1
# 1 3 1
# 1 15 1
# 1 19 1

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98_2_87215 Dupes Run TOTOPOL

CIF file