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CIF file

# This CIF file was created by TO_anneal version 1.009

data_4_2_188_bgbmin.cif
# energy = 0.039981
#FD = 23.90 T-atoms/1000 Angstroms^3

_cell_length_a           8.0117
_cell_length_b           4.6535
_cell_length_c           13.0527
_cell_angle_alpha        90.0000
_cell_angle_beta         159.8809
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21'
_symmetry_Int_Tables_number 4

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.17521 0.00000 0.16396
O O_11_1 0.17537 0.23368 0.07130
O O_12_1 0.96864 0.15820 0.14656
O O_12_2 0.27686 0.38228 0.49987
Si Si2 0.81443 0.32290 0.16189
O O_22_1 0.57633 0.63153 0.00008

_iza_sc_Energy_eV_TO2 = 0.039981

_iza_sc_FrameworkDensity = 23.896201

_iza_sc_avgTD10 = 1125.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 48 74 104 144 186 234 292 350 416 492 566 650 
1 4 12 26 48 74 104 144 186 234 292 350 416 492 566 650

loop_
_iza_sc_VertexSymbols
6.6.6_{2}.6_{2}.6_{3}.6_{3}
6.6.6_{2}.6_{2}.6_{3}.6_{3}

#MMJT_TO_anneal_parms 21 8.011691034 4.653517715 13.052722240 2.790447737 0.175213384 0.163958467 0.814426381 0.322897935 0.161886162 0.175369641 0.233677694 0.071295991 0.968635039 0.158197146 0.146562015 0.276858825 0.382275134 0.499871665 0.576329586 0.631533538 0.000084276 0.039980697
# Graph Descriptor
# 4
# 2
# 0 0 
# 4
# 0 9 0
# 0 6 1
# 0 20 1
# 1 13 1

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4_2_188 Dupes Run TOTOPOL

CIF file