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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_651486_bgbmin.cif
# energy = 0.665868
#FD = 23.14 T-atoms/1000 Angstroms^3

_cell_length_a           13.1497
_cell_length_b           7.1852
_cell_length_c           17.2823
_cell_angle_alpha        13.3072
_cell_angle_beta         147.6973
_cell_angle_gamma        139.4549
_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 0.10140 0.24766 0.54082
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.13515 0.11502 0.18749
O O_12_2 0.30426 -0.37973 0.98304
O O_12_3 0.06947 0.77166 0.49743
Si Si2 0.26176 0.66578 0.03247
O O_22_1 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.665868

_iza_sc_FrameworkDensity = 23.142059

_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 13.149710172 7.185224859 17.282323974 0.232253748 2.577804111 2.433946442 0.101399198 0.247661741 0.540815714 0.261763661 0.665783187 0.032466600 0.135145128 0.115019334 0.187491360 0.304264612 -0.379732217 0.983037559 0.069465373 0.771656579 0.497428219 0.665867964
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 10 0
# 0 3 1
# 0 7 1
# 0 15 1
# 1 19 1

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2_2_651486 Dupes Run TOTOPOL

CIF file