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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_LaCaMnO3
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| 4 |
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| 5 | # phase info for La0.8Ca0.2MnO3 at 50K, FM-Pbn'm' follows
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| 6 | _pd_phase_name "La0.8Ca0.2MnO3 at 50K, FM-Pbn'm'"
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| 7 | _cell_length_a 5.480704
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| 8 | _cell_length_b 5.466561
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| 9 | _cell_length_c 7.726836
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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 231.501
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| 14 | _symmetry_cell_setting orthorhombic
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| 15 | _symmetry_space_group_name_H-M "P b n m"
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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 1/2-x,1/2+y,z
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| 21 | 3 1/2+x,1/2-y,1/2+z
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| 22 | 4 -x,-y,1/2+z
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| 23 | 5 -x,-y,-z
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| 24 | 6 1/2+x,1/2-y,-z
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| 25 | 7 1/2-x,1/2+y,1/2-z
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| 26 | 8 x,y,1/2-z
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| 27 |
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| 28 | # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
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| 29 | loop_
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| 30 | _atom_site_label
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| 31 | _atom_site_type_symbol
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| 32 | _atom_site_fract_x
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| 33 | _atom_site_fract_y
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| 34 | _atom_site_fract_z
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| 35 | _atom_site_occupancy
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| 36 | _atom_site_adp_type
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| 37 | _atom_site_U_iso_or_equiv
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| 38 | _atom_site_symmetry_multiplicity
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| 39 | La La -0.0053(4) 0.02294(20) 0.25000 0.785 Uiso 0.00415(30) 4
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| 40 | Mn Mn3+ 0.50000 0.00000 0.00000 1.000 Uiso 0.00348(29) 4
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| 41 | O1 O 0.0652(3) 0.4919(3) 0.25000 1.000 Uiso 0.0059(3) 4
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| 42 | O2 O 0.72364(22) 0.27509(22) 0.03332(14) 1.000 Uiso 0.00579(26) 8
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| 43 | Ca Ca -0.0053 0.02294 0.25000 0.215 Uiso 0.00415 4
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| 44 |
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| 45 | loop_ _atom_type_symbol _atom_type_number_in_cell
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| 46 | Ca 0.862
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| 47 | La 3.138
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| 48 | Mn 4
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| 49 | O 12
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| 50 |
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| 51 | # Note that Z affects _cell_formula_sum and _weight
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| 52 | _cell_formula_units_Z 4
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| 53 | _chemical_formula_sum "Ca0.215 La0.785 Mn O3"
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| 54 | _chemical_formula_weight 220.55
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