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CIF file

# This CIF file was created by TO_anneal version 1.011

data_62_3_445559_bgbmin.cif
# energy = 0.965533
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           6.0193
_cell_length_b           35.1553
_cell_length_c           3.4027
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P n m a'
_symmetry_Int_Tables_number 62

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.41246 0.20897 0.22366
O O_11_1 0.30464 0.20909 0.72603
O O_11_2 0.55142 0.25000 0.23922
O O_12_1 0.04179 0.16723 0.26961
Si Si2 0.03456 0.12712 0.52132
O O_22_1 -0.21409 0.12778 0.75495
O O_23_1 0.02855 0.08454 0.26973
Si Si3 0.03164 0.04548 0.56677
O O_33_1 0.50000 0.00000 1.00000
O O_33_2 0.28111 0.04994 0.75717

_iza_sc_Energy_eV_TO2 = 0.965533

_iza_sc_FrameworkDensity = 33.331668

_iza_sc_avgTD10 = 1441.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 52 92 140 196 260 332 412 502 602 710 826 950 
1 4 10 24 49 80 125 184 246 316 398 488 586 694 810 934 
1 4 10 21 43 72 116 170 232 306 388 478 574 680 796 918

loop_
_iza_sc_VertexSymbols
4.8_{2}.4.8_{2}.8_{2}.0
4.8_{3}.4.8_{3}.9_{6}.0
4.6.4.6.6.9_{6}

#MMJT_TO_anneal_parms 29 6.019274854 35.155278665 3.402667238 0.412455392 0.208970055 0.223660102 0.034559600 0.127122570 0.521321662 0.031642459 0.045477342 0.566767766 0.304643880 0.209088941 0.726028193 0.551420987 0.239217841 0.041786886 0.167228348 0.269609271 -0.214087086 0.127783405 0.754948821 0.028548663 0.084538196 0.269730680 0.281105867 0.049938402 0.757167740 0.965533394
# Graph Descriptor
# 62
# 3
# 0 0 0 
# 7
# 0 1 0
# 0 19 0
# 0 15 1
# 1 16 1
# 1 0 2
# 2 10 2
# 2 16 2

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62_3_445559 Dupes Run TOTOPOL

CIF file