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CIF file

# This CIF file was created by TO_anneal version 1.009

data_15_2_135386_bgbmin.cif
# energy = 0.705996
#FD = 26.76 T-atoms/1000 Angstroms^3

_cell_length_a           17.3320
_cell_length_b           7.4248
_cell_length_c           5.4286
_cell_angle_alpha        90.0000
_cell_angle_beta         121.1330
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/c'
_symmetry_Int_Tables_number 15

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.08191 0.10675 0.27640
O O_11_1 0.00000 0.24548 0.25000
O O_11_2 0.07210 0.00042 0.49951
O O_12_1 0.19164 0.10934 0.49454
Si Si2 0.27582 0.04099 0.13334
O O_22_1 0.25000 0.25000 0.00000
O O_22_2 0.16491 0.47129 0.49969

_iza_sc_Energy_eV_TO2 = 0.705996

_iza_sc_FrameworkDensity = 26.756895

_iza_sc_avgTD10 = 708.000

loop_
_iza_sc_CoordinationSequence
1 4 8 14 25 42 63 84 110 148 186 214 250 310 371 408 
1 4 10 19 31 48 69 93 120 150 186 226 268 313 361 416

loop_
_iza_sc_VertexSymbols
4.4.4.4.12_{2}.0
4.6.4.6.6.12_{2}

#MMJT_TO_anneal_parms 20 17.332023184 7.424816180 5.428639956 2.114169689 0.081914020 0.106745209 0.276397644 0.275817326 0.040985581 0.133338780 0.245478808 0.072104507 0.000418914 0.499510978 0.191636071 0.109337090 0.494543092 0.164910687 0.471286334 0.499690079 0.705996441
# Graph Descriptor
# 15
# 2
# 0 0 
# 5
# 0 5 0
# 0 19 0
# 0 19 1
# 1 17 1
# 1 19 1

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15_2_135386 Dupes Run TOTOPOL

CIF file