Last change
on this file since 3740 was
3440,
checked in by vondreele, 4 years ago

new magnetig structure tutorial

File size:
1.6 KB

Rev  Line  

[3440]  1 


 2  ######################################################################


 3  data_LaCaMnO3


 4 


 5  # phase info for La0.8Ca0.2MnO3 at 50K, FMPbn'm' follows


 6  _pd_phase_name "La0.8Ca0.2MnO3 at 50K, FMPbn'm'"


 7  _cell_length_a 5.480704


 8  _cell_length_b 5.466561


 9  _cell_length_c 7.726836


 10  _cell_angle_alpha 90


 11  _cell_angle_beta 90


 12  _cell_angle_gamma 90


 13  _cell_volume 231.501


 14  _symmetry_cell_setting orthorhombic


 15  _symmetry_space_group_name_HM "P b n m"


 16  loop_


 17  _space_group_symop_id


 18  _space_group_symop_operation_xyz


 19  1 x,y,z


 20  2 1/2x,1/2+y,z


 21  3 1/2+x,1/2y,1/2+z


 22  4 x,y,1/2+z


 23  5 x,y,z


 24  6 1/2+x,1/2y,z


 25  7 1/2x,1/2+y,1/2z


 26  8 x,y,1/2z


 27 


 28  # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


 29  loop_


 30  _atom_site_label


 31  _atom_site_type_symbol


 32  _atom_site_fract_x


 33  _atom_site_fract_y


 34  _atom_site_fract_z


 35  _atom_site_occupancy


 36  _atom_site_adp_type


 37  _atom_site_U_iso_or_equiv


 38  _atom_site_symmetry_multiplicity


 39  La La 0.0053(4) 0.02294(20) 0.25000 0.785 Uiso 0.00415(30) 4


 40  Mn Mn3+ 0.50000 0.00000 0.00000 1.000 Uiso 0.00348(29) 4


 41  O1 O 0.0652(3) 0.4919(3) 0.25000 1.000 Uiso 0.0059(3) 4


 42  O2 O 0.72364(22) 0.27509(22) 0.03332(14) 1.000 Uiso 0.00579(26) 8


 43  Ca Ca 0.0053 0.02294 0.25000 0.215 Uiso 0.00415 4


 44 


 45  loop_ _atom_type_symbol _atom_type_number_in_cell


 46  Ca 0.862


 47  La 3.138


 48  Mn 4


 49  O 12


 50 


 51  # Note that Z affects _cell_formula_sum and _weight


 52  _cell_formula_units_Z 4


 53  _chemical_formula_sum "Ca0.215 La0.785 Mn O3"


 54  _chemical_formula_weight 220.55


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