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CIF file

# This CIF file was created by TO_anneal version 1.014

data_69_3_81243_bgbmin.cif
# energy = 0.001647
#FD = 20.48 T-atoms/1000 Angstroms^3

_cell_length_a           12.5608
_cell_length_b           21.5347
_cell_length_c           12.9946
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'F m m m'
_symmetry_Int_Tables_number 69

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18430 0.07097 0.11733
O O_11_1 0.14235 0.07834 0.00000
O O_11_2 0.16706 0.00000 0.15527
O O_12_1 0.11797 0.11743 0.19181
O O_12_2 0.19021 0.08847 0.37693
Si Si2 0.12050 0.13824 0.31181
O O_22_1 0.00000 0.14065 0.35657
O O_23_1 0.17514 0.20641 0.32154
Si Si3 0.25000 0.25000 0.25000

_iza_sc_Energy_eV_TO2 = 0.001647

_iza_sc_FrameworkDensity = 20.484046

_iza_sc_avgTD10 = 793.222

loop_
_iza_sc_CoordinationSequence
1 4 9 19 34 50 74 107 133 158 200 248 293 345 402 458 
1 4 10 19 33 54 75 97 131 170 204 243 293 345 396 454 
1 4 8 18 36 52 70 100 130 162 210 254 286 332 398 460

loop_
_iza_sc_VertexSymbols
4.4_{2}.6_{2}.8.6_{2}.8
4.6.4.8_{3}.4.8_{3}
4_{2}.4_{2}.6.6.10_{8}.10_{8}

#MMJT_TO_anneal_parms 24 12.560762447 21.534670461 12.994588042 0.184300481 0.070967083 0.117329294 0.120501588 0.138241571 0.311812430 0.142353474 0.078342685 0.167056861 0.155274059 0.117973315 0.117425133 0.191806552 0.190205898 0.088468180 0.376929833 0.140654236 0.356565978 0.175139814 0.206406271 0.321539734 0.001647332
# Graph Descriptor
# 69
# 3
# 0 0 19 
# 6
# 0 19 0
# 0 21 0
# 0 0 1
# 0 9 1
# 1 24 1
# 1 0 2

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69_3_81243 Dupes Run TOTOPOL

CIF file