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CIF file

# This CIF file was created by TO_anneal version 1.014

data_131_3_11147_bgbmin.cif
# energy = 0.015714
#FD = 16.65 T-atoms/1000 Angstroms^3

_cell_length_a           7.1179
_cell_length_b           7.1179
_cell_length_c           21.3367
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42/m m c'
_symmetry_Int_Tables_number 131

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.50000 0.50000 0.25000
O O_12_1 0.31599 0.50000 0.20514
Si Si2 0.29293 0.50000 0.12897
O O_22_1 0.50000 0.50000 0.09765
O O_23_1 0.18441 0.31109 0.10723
Si Si3 0.00000 0.22768 0.07288
O O_33_1 0.00000 0.00000 0.07780
O O_33_2 0.00000 0.29083 0.00000

_iza_sc_Energy_eV_TO2 = 0.015714

_iza_sc_FrameworkDensity = 16.651049

_iza_sc_avgTD10 = 879.222

loop_
_iza_sc_CoordinationSequence
1 4 8 20 40 54 76 116 144 200 210 264 348 376 448 502 
1 4 9 19 39 55 79 113 149 177 229 270 326 391 436 504 
1 4 10 21 37 58 87 111 138 187 232 279 325 370 448 520

loop_
_iza_sc_VertexSymbols
3.3.9_{4}.9_{4}.9_{4}.9_{4}
3.4.8_{3}.9_{4}.8_{3}.9_{4}
4.4.6_{2}.8.6_{2}.8

#MMJT_TO_anneal_parms 14 7.117903534 21.336673488 0.292932376 0.128965079 0.227675269 0.072880964 0.315985484 0.205135378 0.097646799 0.184408919 0.311090653 0.107227390 0.077800430 0.290826411 0.015713669
# Graph Descriptor
# 131
# 3
# 16 18 19 
# 5
# 0 0 1
# 1 4 1
# 1 0 2
# 2 1 2
# 2 5 2

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131_3_11147 Dupes Run TOTOPOL

CIF file