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CIF file

# This CIF file was created by TO_anneal version 1.009

data_15_2_196706_bgbmin.cif
# energy = 0.838630
#FD = 28.92 T-atoms/1000 Angstroms^3

_cell_length_a           14.8423
_cell_length_b           4.5069
_cell_length_c           21.0828
_cell_angle_alpha        90.0000
_cell_angle_beta         162.8862
_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 0.11579 0.23111 0.19338
O O_11_1 0.39970 0.45658 0.36821
O O_12_1 0.12076 0.10277 0.26770
O O_12_2 0.16862 0.44392 0.49997
Si Si2 0.50000 0.43917 0.25000

_iza_sc_Energy_eV_TO2 = 0.838630

_iza_sc_FrameworkDensity = 28.915430

_iza_sc_avgTD10 = 958.333

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552 
1 4 10 24 40 64 90 120 160 200 244 300 354 412 484 552

loop_
_iza_sc_VertexSymbols
4.8_{6}.6.6.6.6
4.4.6_{2}.6_{2}.8_{2}.8_{2}

#MMJT_TO_anneal_parms 17 14.842257650 4.506887945 21.082816250 2.842900872 0.115788471 0.231107325 0.193381543 0.439167826 0.399702383 0.456575321 0.368211221 0.120758877 0.102771741 0.267699264 0.168619545 0.443918654 0.499973933 0.838629924
# Graph Descriptor
# 15
# 2
# 0 2 
# 3
# 0 7 0
# 0 4 1
# 0 11 1

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15_2_196706 Dupes Run TOTOPOL

CIF file