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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_652904_bgbmin.cif
# energy = 0.251892
#FD = 22.87 T-atoms/1000 Angstroms^3

_cell_length_a           19.8058
_cell_length_b           11.9237
_cell_length_c           6.8775
_cell_angle_alpha        19.8842
_cell_angle_beta         152.1652
_cell_angle_gamma        161.4947
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.11102 0.64681 0.32962
O O_11_1 0.00000 0.50000 0.50000
O O_12_1 0.19904 0.42549 0.88209
O O_12_2 0.28278 1.18897 0.78598
O O_12_3 0.09702 0.62342 0.88563
Si Si2 0.26704 0.17304 0.52933
O O_22_1 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.251892

_iza_sc_FrameworkDensity = 22.868347

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 21 19.805843338 11.923693855 6.877497953 0.347045264 2.655782970 2.818613592 0.111022719 0.646811683 0.329618258 0.267038914 0.173041897 0.529334833 0.199041291 0.425489211 0.882087739 0.282780866 1.188972165 0.785976361 0.097019530 0.623419141 0.885633675 0.251892195
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 13 0
# 0 1 1
# 0 5 1
# 0 10 1
# 1 22 1

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2_2_652904 Dupes Run TOTOPOL

CIF file