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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_1359_bgbmin.cif
# energy = 0.818759
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           4.4820
_cell_length_b           23.7902
_cell_length_c           3.1891
_cell_angle_alpha        90.0000
_cell_angle_beta         44.9004
_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 0.30813 0.06494 0.67418
O O_11_1 0.08160 0.06522 0.40210
O O_11_2 0.50000 0.00000 0.50000
O O_12_1 0.64196 0.12497 0.31688
Si Si2 0.68938 0.18887 0.51317
O O_22_1 0.18979 0.18913 0.23758
O O_22_2 0.69292 0.25000 0.24864

_iza_sc_Energy_eV_TO2 = 0.818759

_iza_sc_FrameworkDensity = 33.329491

_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 4.481955081 23.790244721 3.189085811 0.783659734 0.308130068 0.064941701 0.674177780 0.689377286 0.188872716 0.513172235 0.081595356 0.065217353 0.402101012 0.641960195 0.124973087 0.316884326 0.189793722 0.189133297 0.237582716 0.692921414 0.248637239 0.818759038
# Graph Descriptor
# 11
# 2
# 0 0 
# 5
# 0 1 0
# 0 13 0
# 0 0 1
# 1 5 1
# 1 18 1

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11_2_1359 Dupes Run TOTOPOL

CIF file