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CIF file

# This CIF file was created by TO_anneal version 1.009

data_139_3_3464_bgbmin.cif
# energy = 0.008450
#FD = 15.57 T-atoms/1000 Angstroms^3

_cell_length_a           12.0467
_cell_length_b           12.0467
_cell_length_c           28.3277
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 4/m m m'
_symmetry_Int_Tables_number 139

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18922 0.37571 0.20031
O O_11_1 0.12258 0.37742 0.25000
O O_11_2 0.22954 0.50000 0.18730
O O_11_3 0.29690 0.29690 0.20514
O O_12_1 0.10943 0.33007 0.15874
Si Si2 0.00000 0.36649 0.12931
O O_22_1 0.00000 0.50000 0.12071
O O_23_1 0.00000 0.30171 0.07903
Si Si3 0.00000 0.17695 0.05692
O O_33_1 0.11018 0.11018 0.07397
O O_33_2 0.00000 0.18579 0.00000

_iza_sc_Energy_eV_TO2 = 0.008450

_iza_sc_FrameworkDensity = 15.568021

_iza_sc_avgTD10 = 746.500

loop_
_iza_sc_CoordinationSequence
1 4 10 19 31 46 64 91 123 156 194 231 271 323 378 434 
1 4 10 19 30 50 70 93 124 155 196 230 280 324 377 436 
1 4 9 18 33 51 71 97 124 153 195 241 283 326 371 425

loop_
_iza_sc_VertexSymbols
4.4.5.6.5.8
4.6.4.6.5.8
4.6.4.6.4.8

#MMJT_TO_anneal_parms 23 12.046677315 28.327745215 0.189217815 0.375714506 0.200305546 0.366487380 0.129306121 0.176947173 0.056916353 0.377420519 0.229538949 0.187302021 0.296900658 0.205138658 0.109434115 0.330074257 0.158744770 0.120707252 0.301709947 0.079030076 0.110175613 0.073971440 0.185790240 0.008450282
# Graph Descriptor
# 139
# 3
# 0 15 15 
# 8
# 0 22 0
# 0 39 0
# 0 44 0
# 0 0 1
# 1 2 1
# 1 0 2
# 2 4 2
# 2 8 2

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139_3_3464 Dupes Run TOTOPOL

CIF file