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CIF file

# This CIF file was created by TO_anneal version 1.009

data_15_2_201695_bgbmin.cif
# energy = 0.933427
#FD = 29.18 T-atoms/1000 Angstroms^3

_cell_length_a           13.7343
_cell_length_b           8.2614
_cell_length_c           5.8575
_cell_angle_alpha        90.0000
_cell_angle_beta         38.2259
_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 0.19725 0.07273 0.17991
O O_11_1 0.15531 0.00016 0.49994
O O_12_1 0.12485 0.49811 0.11654
O O_12_2 0.11332 0.24625 0.39341
Si Si2 0.50000 0.13349 0.25000

_iza_sc_Energy_eV_TO2 = 0.933427

_iza_sc_FrameworkDensity = 29.180217

_iza_sc_avgTD10 = 1169.000

loop_
_iza_sc_CoordinationSequence
1 4 12 28 50 76 110 148 194 244 302 364 434 508 590 676 
1 4 12 28 50 76 110 148 194 244 302 364 434 508 590 676

loop_
_iza_sc_VertexSymbols
6_{2}.6_{2}.6_{2}.6_{2}.8_{2}.8_{2}
6_{2}.6_{2}.6_{2}.6_{2}.8_{2}.8_{2}

#MMJT_TO_anneal_parms 17 13.734258959 8.261389092 5.857467959 0.667167372 0.197250382 0.072733259 0.179910001 0.133492368 0.155307555 0.000156493 0.499942417 0.124854586 0.498113414 0.116535934 0.113315692 0.246253624 0.393409285 0.933426802
# Graph Descriptor
# 15
# 2
# 0 2 
# 3
# 0 19 0
# 0 13 1
# 0 18 1

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15_2_201695 Dupes Run TOTOPOL

CIF file