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Last change
on this file since 3740 was
3440,
checked in by vondreele, 4 years ago
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new magnetig structure tutorial
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File size:
1.6 KB
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| 1 |
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| 2 | ######################################################################
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| 3 | data_LaMnO3
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| 4 |
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| 5 | # phase info for La Mn O3 follows
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| 6 | _pd_phase_name "La Mn O3"
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| 7 | _cell_length_a 5.7327
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| 8 | _cell_length_b 7.67381
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| 9 | _cell_length_c 5.53544
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| 10 | _cell_angle_alpha 90
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| 11 | _cell_angle_beta 90
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| 12 | _cell_angle_gamma 90
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| 13 | _cell_volume 243.513
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| 14 | _symmetry_cell_setting orthorhombic
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| 15 | _symmetry_space_group_name_H-M "P n m a"
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| 16 | loop_
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| 17 | _space_group_symop_id
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| 18 | _space_group_symop_operation_xyz
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| 19 | 1 x,y,z
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| 20 | 2 -x,1/2+y,-z
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| 21 | 3 -x,-y,-z
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| 22 | 4 x,1/2-y,z
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| 23 | 5 1/2+x,1/2-y,1/2-z
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| 24 | 6 1/2-x,-y,1/2+z
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| 25 | 7 1/2-x,1/2+y,1/2+z
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| 26 | 8 1/2+x,y,1/2-z
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| 27 | 9 -x,-y,-z
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| 28 | 10 x,1/2-y,z
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| 29 | 11 x,y,z
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| 30 | 12 -x,1/2+y,-z
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| 31 | 13 1/2-x,1/2+y,1/2+z
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| 32 | 14 1/2+x,y,1/2-z
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| 33 | 15 1/2+x,1/2-y,1/2-z
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| 34 | 16 1/2-x,-y,1/2+z
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| 35 |
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| 36 | # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
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| 37 | loop_
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| 38 | _atom_site_label
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| 39 | _atom_site_type_symbol
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| 40 | _atom_site_fract_x
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| 41 | _atom_site_fract_y
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| 42 | _atom_site_fract_z
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| 43 | _atom_site_occupancy
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| 44 | _atom_site_adp_type
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| 45 | _atom_site_U_iso_or_equiv
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| 46 | _atom_site_symmetry_multiplicity
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| 47 | La1 La 0.04820(17) 0.25000 -0.00784(21) 1.000 Uiso 0.00216(22) 4
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| 48 | Mn2 Mn 0.00000 0.00000 0.50000 1.000 Uiso 0.0023(4) 4
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| 49 | O3 O 0.48775(25) 0.25000 0.07436(24) 1.000 Uiso 0.00334(31) 4
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| 50 | O4 O 0.30530(18) 0.03865(13) 0.72484(18) 1.000 Uiso 0.00376(22) 8
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| 51 |
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| 52 | loop_ _atom_type_symbol _atom_type_number_in_cell
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| 53 | La 4
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| 54 | Mn 4
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| 55 | O 12
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| 56 |
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| 57 | # Note that Z affects _cell_formula_sum and _weight
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| 58 | _cell_formula_units_Z 4
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| 59 | _chemical_formula_sum "La Mn O3"
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| 60 | _chemical_formula_weight 241.84
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