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CIF file

# This CIF file was created by TO_anneal version 1.009

data_17_2_36589_bgbmin.cif
# energy = 0.655020
#FD = 28.50 T-atoms/1000 Angstroms^3

_cell_length_a           4.2716
_cell_length_b           4.1715
_cell_length_c           15.7540
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2 2 21'
_symmetry_Int_Tables_number 17

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12635 0.30483 0.15694
O O_11_1 0.00000 0.43663 0.25000
O O_12_1 0.08921 0.01296 0.38754
O O_12_2 0.38346 0.05786 0.17437
O O_12_3 0.39141 0.47117 0.89485
Si Si2 0.44718 0.11250 0.59710
O O_22_1 0.49996 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.655020

_iza_sc_FrameworkDensity = 28.498062

_iza_sc_avgTD10 = 1274.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 50 79 118 162 214 271 336 407 486 571 664 763 
1 4 12 27 50 79 118 162 214 271 336 407 486 571 664 763

loop_
_iza_sc_VertexSymbols
6.6_{2}.6.6_{2}.6.6_{2}
6.6_{2}.6.6_{2}.6.6_{2}

#MMJT_TO_anneal_parms 20 4.271605663 4.171497379 15.754025070 0.126347118 0.304830377 0.156938545 0.447183467 0.112503578 0.597104513 0.436634827 0.089211232 0.012964023 0.387544476 0.383459169 0.057863469 0.174372014 0.391412988 0.471173334 0.894852511 0.499964088 0.655019775
# Graph Descriptor
# 17
# 2
# 0 0 
# 5
# 0 11 0
# 0 4 1
# 0 8 1
# 0 10 1
# 1 16 1

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17_2_36589 Dupes Run TOTOPOL

CIF file