chem example

gistfile1.txt

ComputedEntry Fe1 O1
Energy = -12.4718
Correction = -3.4353
Parameters:
run_type = GGA+U
is_hubbard = True
potcar_symbols = [u'pbe O', u'pbe Fe_pv']
hubbards = {u'Fe': 5.3, u'O': 0.0}
Data:
icsd_ids = [633029, 633031, 31081, 60683, 180972, 180973, 180974, 53519, 27856, 633036, 633038, 82233, 76639]
energy = -12.47181818
unit_cell_formula = {u'Fe': 1.0, u'O': 1.0}
oxide_type = oxide
hubbards = {u'Fe': 5.3, u'O': 0.0}
task_ids = [u'mp-18905']
band_gap = 0
e_above_hull = 0.4135059175
nsites = 2
icsd_id = None
elements = [u'Fe', u'O']
pretty_formula = FeO
volume = 20.112120746
total_magnetization = 4.0051953
is_hubbard = True
formation_energy_per_atom = -1.25527555563
cif = #\#CIF1.1
##########################################################################
#               Crystallographic Information Format file 
#               Produced by PyCifRW module
# 
#  This is a CIF file.  CIF has been adopted by the International
#  Union of Crystallography as the standard for data archiving and 
#  transmission.
#
#  For information on this file format, follow the CIF links at
#  http://www.iucr.org
##########################################################################

data_FeO
_symmetry_space_group_name_H-M          'P 1'
_cell_length_a                          3.05251370035
_cell_length_b                          3.05251369966
_cell_length_c                          3.0525137
_cell_angle_alpha                       59.9999999963
_cell_angle_beta                        60.0000000038
_cell_angle_gamma                       60.0000000576
_chemical_name_systematic               'Generated by pymatgen'
_symmetry_Int_Tables_number             1
_chemical_formula_structural            FeO
_chemical_formula_sum                   'Fe1 O1'
_cell_volume                            20.112120746
_cell_formula_units_Z                   1
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_attached_hydrogens
  _atom_site_B_iso_or_equiv
  _atom_site_occupancy
   O  O1  1  0.499999  0.500001  0.499999  0  .  1
   Fe  Fe2  1  0.000000  0.000000  0.000000  0  .  1
 

nelements = 2
density = 5.93176741342
is_compatible = True
material_id = mp-18905
energy_per_atom = -6.23590909
spacegroup = {u'symbol': u'Fm-3m', u'number': 225, u'point_group': u'm-3m', u'source': u'spglib', u'crystal_system': u'cubic', u'hall': u'-F 4 2 3'}