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CIF file

# This CIF file was created by TO_anneal version 1.009

data_14_2_42680_bgbmin.cif
# energy = 0.393155
#FD = 24.85 T-atoms/1000 Angstroms^3

_cell_length_a           6.5804
_cell_length_b           11.8937
_cell_length_c           11.0067
_cell_angle_alpha        90.0000
_cell_angle_beta         21.9456
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_Int_Tables_number 14

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.55472 0.02472 0.11323
O O_11_1 1.00000 0.00000 0.50000
O O_11_2 0.50000 0.00000 1.00000
O O_12_1 0.81352 0.15506 0.00053
O O_12_2 0.00060 0.06598 0.10054
Si Si2 0.78912 0.18170 0.16005
O O_22_1 0.21809 0.25000 0.00068

_iza_sc_Energy_eV_TO2 = 0.393155

_iza_sc_FrameworkDensity = 24.849243

_iza_sc_avgTD10 = 1117.000

loop_
_iza_sc_CoordinationSequence
1 4 11 26 48 71 105 143 184 234 292 347 417 491 564 650 
1 4 11 24 47 72 106 140 187 234 289 350 418 486 569 650

loop_
_iza_sc_VertexSymbols
4.8_{4}.5.8_{4}.5.8_{4}
4.5.5.5.8.8

#MMJT_TO_anneal_parms 19 6.580375770 11.893671739 11.006706243 0.383022403 0.554722419 0.024723457 0.113231777 0.789122395 0.181701374 0.160053705 0.813515235 0.155062495 0.000526564 0.000597860 0.065983921 0.100541067 0.218087659 0.249996641 0.000683901 0.393155282
# Graph Descriptor
# 14
# 2
# 0 0 
# 5
# 0 10 0
# 0 12 0
# 0 0 1
# 0 15 1
# 1 21 1

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14_2_42680 Dupes Run TOTOPOL

CIF file