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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_1963_bgbmin.cif
# energy = 0.884258
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           4.5604
_cell_length_b           23.7901
_cell_length_c           3.1599
_cell_angle_alpha        90.0000
_cell_angle_beta         135.5639
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/m'
_symmetry_Int_Tables_number 11

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.75308 0.18816 0.00000
O O_11_1 0.52138 0.18892 0.26222
O O_11_2 0.99971 0.25000 0.23933
O O_12_1 0.99938 0.12463 0.15940
Si Si2 0.99889 0.05701 0.32593
O O_22_1 0.50330 0.05741 0.05400
O O_22_2 1.00000 0.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.884258

_iza_sc_FrameworkDensity = 33.331531

_iza_sc_avgTD10 = 1425.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 50 86 130 182 242 310 386 470 562 662 770 886 
1 4 10 24 50 86 130 182 242 310 386 470 562 662 770 886

loop_
_iza_sc_VertexSymbols
4.8_{3}.4.8_{3}.8_{2}.0
4.8_{3}.4.8_{3}.8_{2}.0

#MMJT_TO_anneal_parms 21 4.560402740 23.790133158 3.159851531 2.366037274 0.753080176 0.188158147 0.000003779 0.998893746 0.057009190 0.325927263 0.521375722 0.188922987 0.262215028 0.999707326 0.239332488 0.999381853 0.124628184 0.159401336 0.503299013 0.057413199 0.053996997 0.884258358
# Graph Descriptor
# 11
# 2
# 0 0 
# 5
# 0 1 0
# 0 18 0
# 0 0 1
# 1 4 1
# 1 15 1

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11_2_1963 Dupes Run TOTOPOL

CIF file