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CIF file

# This CIF file was created by TO_anneal version 1.009

data_15_2_201703_bgbmin.cif
# energy = 0.950888
#FD = 33.23 T-atoms/1000 Angstroms^3

_cell_length_a           13.3436
_cell_length_b           6.8894
_cell_length_c           6.0344
_cell_angle_alpha        90.0000
_cell_angle_beta         40.6102
_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 0.34712 0.10621 0.13857
O O_11_1 0.37235 0.00134 0.34573
O O_12_1 0.04946 0.18791 0.02429
O O_12_2 0.16192 0.12181 0.45083
Si Si2 0.50000 0.50000 0.25000

_iza_sc_Energy_eV_TO2 = 0.950888

_iza_sc_FrameworkDensity = 33.232937

_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 13.343596491 6.889420582 6.034434237 0.708781384 0.347121462 0.106207940 0.138574615 0.499998910 0.372350175 0.001337809 0.345726447 0.049464227 0.187913639 0.024288450 0.161917289 0.121813661 0.450828025 0.950888222
# Graph Descriptor
# 15
# 2
# 0 2 
# 3
# 0 19 0
# 0 15 1
# 0 18 1

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15_2_201703 Dupes Run TOTOPOL

CIF file