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CIF file

# This CIF file was created by TO_anneal version 1.009

data_15_2_128381_bgbmin.cif
# energy = 0.032873
#FD = 19.45 T-atoms/1000 Angstroms^3

_cell_length_a           9.1627
_cell_length_b           10.0122
_cell_length_c           12.8202
_cell_angle_alpha        90.0000
_cell_angle_beta         44.3838
_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 0.07072 0.13655 0.09465
O O_11_1 0.00000 0.10996 0.25000
O O_11_2 0.25000 0.25000 0.00000
O O_12_1 0.12894 0.18551 0.37109
O O_12_2 0.16104 0.00004 0.00003
Si Si2 0.26003 0.13647 0.40539
O O_22_1 0.50000 0.10988 0.25000
O O_22_2 0.25000 0.25000 0.50000

_iza_sc_Energy_eV_TO2 = 0.032873

_iza_sc_FrameworkDensity = 19.449417

_iza_sc_avgTD10 = 969.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 63 91 123 160 202 249 301 358 420 487 559 
1 4 11 24 41 63 91 123 160 202 249 301 358 420 487 559

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 18 9.162742618 10.012228500 12.820158281 0.774643609 0.070720516 0.136552900 0.094653909 0.260026426 0.136472590 0.405389672 0.109959711 0.128943834 0.185513469 0.371093135 0.161035288 0.000039183 0.000034932 0.109877803 0.032873032
# Graph Descriptor
# 15
# 2
# 0 0 
# 6
# 0 5 0
# 0 17 0
# 0 5 1
# 0 20 1
# 1 6 1
# 1 18 1

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15_2_128381 Dupes Run TOTOPOL

CIF file