#------------------------------------------------------------------------------
#$Date: 2016-03-07 18:34:33 +0200 (Mon, 07 Mar 2016) $
#$Revision: 768 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/10/20001025.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_20001025
loop_
_publ_author_name
'Huan, Tran Doan'
'Mannodi-Kanakkithodi, Arun'
'Kim, Chiho'
'Sharma, Vinit'
'Pilania, Ghanshyam'
'Ramprasad, Rampi'
_publ_section_title
;
 A polymer dataset for accelerated property prediction and design
;
_journal_name_full               'Sci. Data'
_journal_page_first              160012
_journal_paper_doi               10.1038/sdata.2016.12
_journal_volume                  3
_journal_year                    2016
_chemical_formula_structural     CO2
_chemical_formula_sum            'C4 O8'
_space_group_IT_number           1
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                89.97396643
_cell_angle_beta                 89.70210800
_cell_angle_gamma                89.98646867
_cell_formula_units_Z            4
_cell_length_a                   4.23731118
_cell_length_b                   4.46024998
_cell_length_c                   6.35426595
_cell_volume                     120.091
_cod_data_source_file            0247.cif
_cod_data_source_block           CO2
_cod_original_cell_volume        120.090601588
_tcod_database_code              20001025
_tcod_source_structure_database_id 0247
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0247
_tcod_source_structure_database_version 1.2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C1 1 0.153130 0.340433 0.189532 1
C C2 1 0.653186 0.339854 0.689531 1
C C3 1 0.652459 0.839800 0.780272 1
C C4 1 0.152404 0.840377 0.280271 1
O O5 1 0.332366 0.590306 0.235120 1
O O6 1 0.832427 0.589855 0.734859 1
O O7 1 0.894967 0.340597 0.114548 1
O O8 1 0.395027 0.339885 0.614540 1
O O9 1 0.392949 0.839758 0.855028 1
O O10 1 0.892896 0.840469 0.355026 1
O O11 1 0.332386 0.090323 0.234889 1
O O12 1 0.832444 0.089873 0.735154 1
