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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_95709_bgbmin.cif
# energy = 0.881147
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           6.2616
_cell_length_b           6.2616
_cell_length_c           24.4853
_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 0.23532 0.11993 0.06018
O O_11_1 0.00000 1.00000 0.07539
O O_11_2 0.50000 1.00000 0.06506
O O_11_3 0.18596 0.18596 0.00000
O O_12_1 0.18987 0.37153 0.07842
Si Si2 0.28248 0.61017 0.06583
O O_22_1 0.50000 0.50000 0.06650
O O_22_2 0.26563 0.75000 0.12500
O O_22_3 0.27971 0.72029 0.00000

_iza_sc_Energy_eV_TO2 = 0.881147

_iza_sc_FrameworkDensity = 33.333333

_iza_sc_avgTD10 = 1893.500

loop_
_iza_sc_CoordinationSequence
1 4 11 27 56 111 169 251 324 416 524 635 760 903 1042 1204 
1 4 11 26 58 106 177 250 327 412 521 630 769 893 1049 1200

loop_
_iza_sc_VertexSymbols
4.7_{2}.5_{2}.7.7.9
4.9.5.8_{2}.5.9

#MMJT_TO_anneal_parms 17 6.261570329 24.485259449 0.235315603 0.119929032 0.060184427 0.282481836 0.610173892 0.065832587 0.075387587 0.065059515 0.185955998 0.189866546 0.371528049 0.078421162 0.066497921 0.265631927 0.720290183 0.881146735
# Graph Descriptor
# 98
# 2
# 0 0 
# 7
# 0 3 0
# 0 6 0
# 0 15 0
# 0 0 1
# 1 7 1
# 1 14 1
# 1 22 1

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98_2_95709 Dupes Run TOTOPOL

CIF file