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CIF file

# This CIF file was created by TO_anneal version 1.009

data_123_4_15293_bgbmin.cif
# energy = 0.015314
#FD = 16.58 T-atoms/1000 Angstroms^3

_cell_length_a           14.2447
_cell_length_b           14.2447
_cell_length_c           9.5144
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4/m m m'
_symmetry_Int_Tables_number 123

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.34688 0.50000 0.16538
O O_11_1 0.40706 0.40706 0.20333
O O_11_2 0.32038 0.50000 0.00000
O O_12_1 0.25185 0.50000 0.25691
Si Si2 0.15040 0.50000 0.33132
O O_22_1 0.16409 0.50000 0.50000
O O_23_1 0.09294 0.40702 0.28398
Si Si3 0.00000 0.34954 0.33141
O O_33_1 0.00000 0.33622 0.50000
O O_34_1 0.00000 0.24782 0.25778
Si Si4 0.00000 0.15338 0.16485
O O_44_1 0.09298 0.09298 0.20168
O O_44_2 0.00000 0.18113 0.00000

_iza_sc_Energy_eV_TO2 = 0.015314

_iza_sc_FrameworkDensity = 16.575435

_iza_sc_avgTD10 = 787.000

loop_
_iza_sc_CoordinationSequence
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451 
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451 
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451 
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451

loop_
_iza_sc_VertexSymbols
4.8_{2}.4.8_{2}.4.8_{2}
4.8_{2}.4.8_{2}.4.8_{2}
4.8_{2}.4.8_{2}.4.8_{2}
4.8_{2}.4.8_{2}.4.8_{2}

#MMJT_TO_anneal_parms 25 14.244655441 9.514394419 0.346883681 0.165375106 0.150396132 0.331319940 0.349540684 0.331405178 0.153381977 0.164847166 0.407057329 0.203329425 0.320382928 0.251845950 0.256913894 0.164088917 0.092936085 0.407017142 0.283977797 0.336223947 0.247817766 0.257776948 0.092979664 0.201676278 0.181130293 0.015314258
# Graph Descriptor
# 123
# 4
# 18 18 19 19 
# 9
# 0 5 0
# 0 14 0
# 0 0 1
# 1 15 1
# 1 0 2
# 2 9 2
# 2 0 3
# 3 4 3
# 3 8 3

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123_4_15293 Dupes Run TOTOPOL

CIF file