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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_27861_bgbmin.cif
# energy = 0.067654
#FD = 25.14 T-atoms/1000 Angstroms^3

_cell_length_a           11.4421
_cell_length_b           12.0710
_cell_length_c           7.0796
_cell_angle_alpha        90.0000
_cell_angle_beta         150.7834
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.11757 0.22721
O O_11_1 0.00000 0.13115 1.00000
O O_11_2 0.12058 0.00000 0.45996
O O_12_1 0.28333 0.11947 0.11448
O O_12_2 0.10997 0.22440 0.49008
Si Si2 0.50000 0.19661 0.50000

_iza_sc_Energy_eV_TO2 = 0.067654

_iza_sc_FrameworkDensity = 25.141880

_iza_sc_avgTD10 = 791.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 52 74 100 130 164 202 244 290 340 394 452 
1 4 10 20 34 52 74 100 130 164 202 244 290 340 394 452

loop_
_iza_sc_VertexSymbols
4.4.6.6.6.6
4.4.6.6.6.6

#MMJT_TO_anneal_parms 17 11.442129944 12.071042934 7.079644192 2.631666231 0.000000610 0.117565262 0.227208024 0.196608618 0.131151888 0.120581834 0.459962840 0.283331149 0.119470823 0.114475876 0.109973813 0.224402253 0.490082200 0.067654019
# Graph Descriptor
# 12
# 2
# 0 5 
# 4
# 0 3 0
# 0 18 0
# 0 3 1
# 0 16 1

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12_2_27861 Dupes Run TOTOPOL

CIF file