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CIF file

# This CIF file was created by the TO_anneal program

data_225_6_5321p_bgbmin.cif
# energy = 0.385141
#FD = 13.28 T-atoms/1000 Angstroms^3

_cell_length_a           44.2676
_cell_length_b           44.2676
_cell_length_c           44.2676
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M   'F m -3 m'
_symmetry_Int_Tables_number 225

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.24950 0.20722 0.03488
O O_11_1 0.25903, 0.20617, 0.00000
O O_11_2 0.27084, 0.22916, 0.05409
O O_11_3 0.21534, 0.21534, 0.03720
O O_12_1 0.25160, 0.17693, 0.05071
Si Si2 0.25997 0.14640 0.03658
O O_22_1 0.25933, 0.14591, 0.00000
O O_23_1 0.29414, 0.14771, 0.04847
O O_24_1 0.23198, 0.12960, 0.05352
Si Si3 0.32203 0.12885 0.03647
O O_33_1 0.32315, 0.12822, 0.00000
O O_33_2 0.35399, 0.14601, 0.04998
O O_35_1 0.30459, 0.09824, 0.05011
Si Si4 0.21163 0.10710 0.03385
O O_44_1 0.20542, 0.12003, 0.00000
O O_45_1 0.23919, 0.08246, 0.03553
O O_46_1 0.17777, 0.09783, 0.04763
Si Si5 0.27690 0.07772 0.03392
O O_55_1 0.28551, 0.07850, 0.00000
O O_55_2 0.28176, 0.04373, 0.04373
Si Si6 0.14238 0.08913 0.03730
O O_66_1 0.14200, 0.08118, 0.00000
O O_66_2 0.11768, 0.11768, 0.04370
O O_66_3 0.13407, 0.05871, 0.05871

_iza_sc_Energy_eV_TO2 = 0.385141

_iza_sc_FrameworkDensity = 13.279900

_iza_sc_avgTD10 = 544.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 15 19 31 53 80 107 133 160 188 217 251 297 
1 4 8 12 18 29 44 62 84 109 135 160 187 222 267 320 
1 4 8 13 21 33 47 62 83 112 143 171 198 231 274 324 
1 4 8 15 26 38 54 74 94 116 142 173 211 258 310 360 
1 4 9 16 25 37 53 73 96 122 152 186 224 265 306 344 
1 4 10 20 33 48 63 78 95 115 141 175 218 268 321 374

loop_
_iza_sc_VertexSymbols
4.4.4.6.4.8
4.4.4.6.4.8
4.4.4.6.4.12
4.4.4.6.4.8
4.6.4.8.4.12
4.6.4.6.8.8
# Graph Descriptor
# 225
# 6
# 0 0 0 0 0 0 
# 18
# 0 54 0
# 0 75 0
# 0 76 0
# 0 0 1
# 1 54 1
# 1 0 2
# 1 0 3
# 2 54 2
# 2 75 2
# 2 0 4
# 3 54 3
# 3 0 4
# 3 0 5
# 4 54 4
# 4 89 4
# 5 54 5
# 5 76 5
# 5 89 5

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225_6_5321p Dupes Run TOTOPOL

CIF file