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CIF file

# This CIF file was created by TO_anneal version 1.009

data_87_3_660021_bgbmin.cif
# energy = 0.272794
#FD = 23.88 T-atoms/1000 Angstroms^3

_cell_length_a           10.3379
_cell_length_b           10.3379
_cell_length_c           18.8045
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 4/m'
_symmetry_Int_Tables_number 87

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.14700 0.44686 0.07736
O O_11_1 0.50000 0.00000 0.08130
O O_11_2 0.21627 0.48574 0.00000
O O_12_1 0.14589 0.30165 0.08446
O O_13_1 0.22137 0.46563 0.15324
Si Si2 0.08145 0.17292 0.08208
O O_22_1 0.17071 0.06181 0.11555
O O_22_2 0.07200 0.15370 0.00000
Si Si3 0.16169 0.38484 0.22662
O O_33_1 0.25000 0.25000 0.25000
O O_33_2 0.00684 0.34291 0.21621

_iza_sc_Energy_eV_TO2 = 0.272794

_iza_sc_FrameworkDensity = 23.884592

_iza_sc_avgTD10 = 1009.333

loop_
_iza_sc_CoordinationSequence
1 4 10 20 36 61 93 127 173 223 281 341 415 500 580 656 
1 4 8 15 27 46 78 116 148 193 259 322 373 440 538 638 
1 4 11 25 47 68 98 141 185 234 290 365 435 501 585 686

loop_
_iza_sc_VertexSymbols
4.5_{2}.4.7_{2}.10_{2}.0
4.4.4.7.4.7
4.7.5.7.5.8

#MMJT_TO_anneal_parms 28 10.337858160 18.804520540 0.147002631 0.446861545 0.077363149 0.081452811 0.172924819 0.082082086 0.161694629 0.384844630 0.226619767 0.081298471 0.216265121 0.485740810 0.145894478 0.301652254 0.084461162 0.221368376 0.465633670 0.153239123 0.170710210 0.061814991 0.115554859 0.072004332 0.153698083 0.006841564 0.342908721 0.216214773 0.272794378
# Graph Descriptor
# 87
# 3
# 0 0 0 
# 8
# 0 2 0
# 0 14 0
# 0 0 1
# 0 0 2
# 1 5 1
# 1 14 1
# 2 13 2
# 2 22 2

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87_3_660021 Dupes Run TOTOPOL

CIF file