Database
stringclasses 1
value | Material ID
stringlengths 4
10
| Reduced Formula
stringlengths 1
18
| CIF
stringlengths 760
1.74k
|
|---|---|---|---|
mp_20 | mp-977422 | NpCdAu2 | data_[Np1Cd1Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Np 1.3600 1.7500 1.0000
Cd 1.6900 1.5500 1.0900
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.0121]
_cell_length_b [5.0121]
_cell_length_c [5.0121]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NpCdAu2]
_chemical_formula_sum '[Np1 Cd1 Au2]'
_cell_volume [89.0309]
_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_occupancy
[
Np Np0 1 0.0000 0.0000 0.0000 1
Cd Cd1 1 0.5000 0.5000 0.5000 1
Au Au2 1 0.7500 0.7500 0.7500 1
Au Au3 1 0.2500 0.2500 0.2500 1
] |
mp_20 | mp-1176726 | LiFe3O4 | data_[Li2Fe6O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.0314]
_cell_length_b [6.0314]
_cell_length_c [6.1115]
_cell_angle_alpha [59.7023]
_cell_angle_beta [59.7023]
_cell_angle_gamma [87.8221]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiFe3O4]
_chemical_formula_sum '[Li2 Fe6 O8]'
_cell_volume [158.5950]
_cell_formula_units_Z [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
[
Li Li0 1 0.5000 0.0000 0.0000 1
Li Li1 1 0.0000 0.5000 0.5000 1
Fe Fe2 1 0.0000 0.0000 0.0000 1
Fe Fe3 1 0.0000 0.5000 0.0000 1
Fe Fe4 1 0.5000 0.5000 0.5000 1
Fe Fe5 1 0.5000 0.5000 0.0000 1
Fe Fe6 1 0.5000 0.0000 0.5000 1
Fe Fe7 1 0.0000 0.0000 0.5000 1
O O8 1 0.7579 0.2610 0.9976 1
O O9 1 0.7222 0.7347 0.0206 1
O O10 1 0.2610 0.7579 0.4975 1
O O11 1 0.2653 0.2778 0.4794 1
O O12 1 0.7347 0.7222 0.5206 1
O O13 1 0.7390 0.2421 0.5024 1
O O14 1 0.2778 0.2653 0.9794 1
O O15 1 0.2421 0.7390 0.0024 1
] |
mp_20 | mp-581990 | Bi3Rh | data_[Bi12Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.3312]
_cell_length_b [8.9646]
_cell_length_c [11.5404]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Bi3Rh]
_chemical_formula_sum '[Bi12 Rh4]'
_cell_volume [448.0843]
_cell_formula_units_Z [4]
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
[
Bi Bi0 1 0.2500 0.8996 0.0895 1
Bi Bi1 1 0.2500 0.3029 0.1134 1
Bi Bi2 1 0.7500 0.5970 0.1771 1
Bi Bi3 1 0.7500 0.0970 0.3229 1
Bi Bi4 1 0.7500 0.6004 0.5895 1
Bi Bi5 1 0.2500 0.9030 0.6771 1
Bi Bi6 1 0.2500 0.8029 0.3866 1
Bi Bi7 1 0.2500 0.3996 0.4105 1
Bi Bi8 1 0.2500 0.4030 0.8229 1
Bi Bi9 1 0.7500 0.1971 0.6134 1
Bi Bi10 1 0.7500 0.1004 0.9105 1
Bi Bi11 1 0.7500 0.6971 0.8866 1
Rh Rh12 1 0.2500 0.1020 0.4804 1
Rh Rh13 1 0.2500 0.6020 0.0196 1
Rh Rh14 1 0.7500 0.3980 0.9804 1
Rh Rh15 1 0.7500 0.8980 0.5196 1
] |
mp_20 | mp-1291742 | Li3Mn4O8 | data_[Li3Mn4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.3143]
_cell_length_b [6.0795]
_cell_length_c [5.7465]
_cell_angle_alpha [117.7361]
_cell_angle_beta [90.0909]
_cell_angle_gamma [110.2868]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3Mn4O8]
_chemical_formula_sum '[Li3 Mn4 O8]'
_cell_volume [151.1364]
_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_occupancy
[
Li Li0 1 0.5133 0.4922 0.2463 1
Li Li1 1 0.4986 0.9988 0.7515 1
Li Li2 1 0.4987 0.9989 0.2472 1
Mn Mn3 1 0.0085 0.0063 0.5032 1
Mn Mn4 1 0.0004 0.5005 0.9980 1
Mn Mn5 1 0.9885 0.9924 0.9961 1
Mn Mn6 1 0.0012 0.5005 0.5022 1
O O7 1 0.7705 0.2830 0.1412 1
O O8 1 0.8029 0.2396 0.6190 1
O O9 1 0.2096 0.7585 0.3801 1
O O10 1 0.2133 0.7266 0.8638 1
O O11 1 0.7709 0.7850 0.6291 1
O O12 1 0.7726 0.7851 0.1571 1
O O13 1 0.2247 0.2160 0.8640 1
O O14 1 0.2263 0.2168 0.3511 1
] |
mp_20 | mp-574653 | Cs2LiIr(CN)6 | data_[Cs2Li1Ir1C6N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Li 0.9800 1.4500 0.9000
Ir 2.2000 1.3500 0.7650
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.6789]
_cell_length_b [7.6789]
_cell_length_c [7.6789]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cs2LiIr(CN)6]
_chemical_formula_sum '[Cs2 Li1 Ir1 C6 N6]'
_cell_volume [320.1772]
_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_occupancy
[
Cs Cs0 1 0.7500 0.7500 0.7500 1
Cs Cs1 1 0.2500 0.2500 0.2500 1
Li Li2 1 0.5000 0.5000 0.5000 1
Ir Ir3 1 0.0000 0.0000 0.0000 1
C C4 1 0.8138 0.1862 0.1862 1
C C5 1 0.8138 0.1862 0.8138 1
C C6 1 0.8138 0.8138 0.1862 1
C C7 1 0.1862 0.8138 0.8138 1
C C8 1 0.1862 0.1862 0.8138 1
C C9 1 0.1862 0.8138 0.1862 1
N N10 1 0.2943 0.7057 0.7057 1
N N11 1 0.2943 0.2943 0.7057 1
N N12 1 0.7057 0.7057 0.2943 1
N N13 1 0.7057 0.2943 0.7057 1
N N14 1 0.7057 0.2943 0.2943 1
N N15 1 0.2943 0.7057 0.2943 1
] |
mp_20 | mp-642844 | BaH5BrO3 | data_[Ba2H10Br2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
H 2.2000 0.2500 0.0000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.6454]
_cell_length_b [4.6454]
_cell_length_c [11.8776]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BaH5BrO3]
_chemical_formula_sum '[Ba2 H10 Br2 O6]'
_cell_volume [256.3130]
_cell_formula_units_Z [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
[
Ba Ba0 1 0.0000 0.5000 0.8120 1
Ba Ba1 1 0.5000 0.0000 0.1880 1
H H2 1 0.1793 0.0000 0.6272 1
H H3 1 0.8207 0.0000 0.6272 1
H H4 1 0.5000 0.6793 0.6272 1
H H5 1 0.5000 0.3207 0.6272 1
H H6 1 0.3207 0.5000 0.3728 1
H H7 1 0.6793 0.5000 0.3728 1
H H8 1 0.0000 0.8207 0.3728 1
H H9 1 0.0000 0.1793 0.3728 1
H H10 1 0.5000 0.0000 0.4899 1
H H11 1 0.0000 0.5000 0.5101 1
Br Br12 1 0.5000 0.0000 0.9053 1
Br Br13 1 0.0000 0.5000 0.0947 1
O O14 1 0.0000 0.0000 0.6767 1
O O15 1 0.5000 0.5000 0.6767 1
O O16 1 0.5000 0.5000 0.3233 1
O O17 1 0.0000 0.0000 0.3233 1
O O18 1 0.5000 0.0000 0.5717 1
O O19 1 0.0000 0.5000 0.4283 1
] |
mp_20 | mp-1205481 | Pr3(TaN3)2 | data_[Pr3Ta2N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ta 1.5000 1.4500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [10.4338]
_cell_length_b [10.4338]
_cell_length_c [10.4338]
_cell_angle_alpha [157.5306]
_cell_angle_beta [157.5306]
_cell_angle_gamma [31.9870]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Pr3(TaN3)2]
_chemical_formula_sum '[Pr3 Ta2 N6]'
_cell_volume [165.7855]
_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_occupancy
[
Pr Pr0 1 0.1805 0.1805 0.0000 1
Pr Pr1 1 0.8195 0.8195 0.0000 1
Pr Pr2 1 0.0000 0.0000 0.0000 1
Ta Ta3 1 0.3996 0.3996 0.0000 1
Ta Ta4 1 0.6004 0.6004 0.0000 1
N N5 1 0.5847 0.0847 0.5000 1
N N6 1 0.4153 0.9153 0.5000 1
N N7 1 0.0847 0.5847 0.5000 1
N N8 1 0.9153 0.4153 0.5000 1
N N9 1 0.3019 0.3019 0.0000 1
N N10 1 0.6981 0.6981 0.0000 1
] |
mp_20 | mp-1097709 | CsPb2Cl5 | data_[Cs1Pb2Cl5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.7833]
_cell_length_b [7.9811]
_cell_length_c [8.9761]
_cell_angle_alpha [105.5987]
_cell_angle_beta [98.5324]
_cell_angle_gamma [109.4319]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CsPb2Cl5]
_chemical_formula_sum '[Cs1 Pb2 Cl5]'
_cell_volume [363.1924]
_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_occupancy
[
Cs Cs0 1 0.6617 0.3442 0.4642 1
Pb Pb1 1 0.1703 0.6736 0.0445 1
Pb Pb2 1 0.9815 0.0974 0.0221 1
Cl Cl3 1 0.0024 0.8954 0.2575 1
Cl Cl4 1 0.4933 0.0594 0.0543 1
Cl Cl5 1 0.1817 0.4668 0.2724 1
Cl Cl6 1 0.7990 0.6997 0.8256 1
Cl Cl7 1 0.9539 0.2896 0.8033 1
] |
mp_20 | mp-1094574 | LiMg2 | data_[Li2Mg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [8.3998]
_cell_length_b [8.3998]
_cell_length_c [5.1356]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [158.7643]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiMg2]
_chemical_formula_sum '[Li2 Mg4]'
_cell_volume [131.2463]
_cell_formula_units_Z [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
[
Li Li0 1 0.2789 0.7211 0.2500 1
Li Li1 1 0.7211 0.2789 0.7500 1
Mg Mg2 1 0.6134 0.3866 0.2500 1
Mg Mg3 1 0.9431 0.0569 0.2500 1
Mg Mg4 1 0.0569 0.9431 0.7500 1
Mg Mg5 1 0.3866 0.6134 0.7500 1
] |
mp_20 | mp-558243 | Ba2InClO3 | data_[Ba4In2Cl2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
In 1.7800 1.5500 0.9400
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.2880]
_cell_length_b [4.2880]
_cell_length_c [15.2710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba2InClO3]
_chemical_formula_sum '[Ba4 In2 Cl2 O6]'
_cell_volume [280.7862]
_cell_formula_units_Z [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
[
Ba Ba0 1 0.5000 0.0000 0.0948 1
Ba Ba1 1 0.5000 0.0000 0.3525 1
Ba Ba2 1 0.0000 0.5000 0.6475 1
Ba Ba3 1 0.0000 0.5000 0.9052 1
In In4 1 0.5000 0.0000 0.7866 1
In In5 1 0.0000 0.5000 0.2134 1
Cl Cl6 1 0.5000 0.0000 0.5744 1
Cl Cl7 1 0.0000 0.5000 0.4256 1
O O8 1 0.0000 0.5000 0.0747 1
O O9 1 0.0000 0.0000 0.2381 1
O O10 1 0.5000 0.5000 0.7619 1
O O11 1 0.5000 0.0000 0.9253 1
O O12 1 0.0000 0.0000 0.7619 1
O O13 1 0.5000 0.5000 0.2381 1
] |
mp_20 | mp-27691 | K2PtBr6 | data_[K2Pt1Br6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pt 2.2800 1.3500 0.8050
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.4748]
_cell_length_b [7.4748]
_cell_length_c [7.4748]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K2PtBr6]
_chemical_formula_sum '[K2 Pt1 Br6]'
_cell_volume [295.3197]
_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_occupancy
[
K K0 1 0.2500 0.2500 0.2500 1
K K1 1 0.7500 0.7500 0.7500 1
Pt Pt2 1 0.0000 0.0000 0.0000 1
Br Br3 1 0.2369 0.7631 0.2369 1
Br Br4 1 0.2369 0.7631 0.7631 1
Br Br5 1 0.7631 0.7631 0.2369 1
Br Br6 1 0.7631 0.2369 0.2369 1
Br Br7 1 0.2369 0.2369 0.7631 1
Br Br8 1 0.7631 0.2369 0.7631 1
] |
mp_20 | mp-20579 | DyCoSn2 | data_[Dy2Co2Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Co 1.8800 1.3500 0.7683
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [9.5290]
_cell_length_b [9.5290]
_cell_length_c [4.4268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [153.6355]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [DyCoSn2]
_chemical_formula_sum '[Dy2 Co2 Sn4]'
_cell_volume [178.5039]
_cell_formula_units_Z [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
[
Dy Dy0 1 0.8843 0.1157 0.2500 1
Dy Dy1 1 0.1157 0.8843 0.7500 1
Co Co2 1 0.3217 0.6783 0.7500 1
Co Co3 1 0.6783 0.3217 0.2500 1
Sn Sn4 1 0.2512 0.7488 0.2500 1
Sn Sn5 1 0.7488 0.2512 0.7500 1
Sn Sn6 1 0.4521 0.5479 0.7500 1
Sn Sn7 1 0.5479 0.4521 0.2500 1
] |
mp_20 | mp-1225994 | CoTeSe | data_[Co1Te1Se1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Te 2.1000 1.4000 1.2933
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.6349]
_cell_length_b [3.6349]
_cell_length_c [5.4239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CoTeSe]
_chemical_formula_sum '[Co1 Te1 Se1]'
_cell_volume [62.0627]
_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_occupancy
[
Co Co0 1 0.0000 0.0000 0.9818 1
Te Te1 1 0.6667 0.3333 0.2481 1
Se Se2 1 0.3333 0.6667 0.7701 1
] |
mp_20 | mp-1226161 | Cs2BrCl | data_[Cs2Br1Cl1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Br 2.9600 1.1500 0.8825
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.1009]
_cell_length_b [6.1009]
_cell_length_c [4.3205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cs2BrCl]
_chemical_formula_sum '[Cs2 Br1 Cl1]'
_cell_volume [160.8145]
_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_occupancy
[
Cs Cs0 1 0.5000 0.0000 0.0000 1
Cs Cs1 1 0.0000 0.5000 0.0000 1
Br Br2 1 0.0000 0.0000 0.5000 1
Cl Cl3 1 0.5000 0.5000 0.5000 1
] |
mp_20 | mp-1189339 | Ba2InSbSe5 | data_[Ba4In2Sb2Se10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
In 1.7800 1.5500 0.9400
Sb 2.0500 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [9.9318]
_cell_length_b [9.9318]
_cell_length_c [13.3821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [154.7060]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba2InSbSe5]
_chemical_formula_sum '[Ba4 In2 Sb2 Se10]'
_cell_volume [563.9965]
_cell_formula_units_Z [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
[
Ba Ba0 1 0.8860 0.1140 0.8131 1
Ba Ba1 1 0.1140 0.8860 0.3131 1
Ba Ba2 1 0.8719 0.1281 0.1918 1
Ba Ba3 1 0.1281 0.8719 0.6918 1
In In4 1 0.5616 0.4384 0.0524 1
In In5 1 0.4384 0.5616 0.5524 1
Sb Sb6 1 0.7813 0.2187 0.4775 1
Sb Sb7 1 0.2187 0.7813 0.9775 1
Se Se8 1 0.9543 0.0457 0.4410 1
Se Se9 1 0.0457 0.9543 0.9410 1
Se Se10 1 0.7175 0.2825 0.8367 1
Se Se11 1 0.2825 0.7175 0.3367 1
Se Se12 1 0.6900 0.3100 0.1301 1
Se Se13 1 0.3100 0.6900 0.6301 1
Se Se14 1 0.6450 0.3550 0.4997 1
Se Se15 1 0.3550 0.6450 0.9997 1
Se Se16 1 0.4980 0.5020 0.2230 1
Se Se17 1 0.5020 0.4980 0.7230 1
] |
mp_20 | mp-12931 | SmTaO4 | data_[Sm2Ta2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.6071]
_cell_length_b [5.2352]
_cell_length_c [5.4279]
_cell_angle_alpha [83.1963]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SmTaO4]
_chemical_formula_sum '[Sm2 Ta2 O8]'
_cell_volume [158.2108]
_cell_formula_units_Z [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
[
Sm Sm0 1 0.7655 0.0000 0.7500 1
Sm Sm1 1 0.2345 0.0000 0.2500 1
Ta Ta2 1 0.6887 0.5000 0.2500 1
Ta Ta3 1 0.3113 0.5000 0.7500 1
O O4 1 0.5632 0.2727 0.0069 1
O O5 1 0.5632 0.7273 0.4931 1
O O6 1 0.4368 0.7273 0.9931 1
O O7 1 0.4368 0.2727 0.5069 1
O O8 1 0.0911 0.7465 0.6072 1
O O9 1 0.0911 0.2535 0.8928 1
O O10 1 0.9089 0.2535 0.3928 1
O O11 1 0.9089 0.7465 0.1072 1
] |
mp_20 | mp-978964 | Th3Mg | data_[Th3Mg1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.9642]
_cell_length_b [4.9642]
_cell_length_c [4.9642]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Th3Mg]
_chemical_formula_sum '[Th3 Mg1]'
_cell_volume [122.3337]
_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_occupancy
[
Th Th0 1 0.5000 0.5000 0.0000 1
Th Th1 1 0.5000 0.0000 0.5000 1
Th Th2 1 0.0000 0.5000 0.5000 1
Mg Mg3 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-974395 | Pt3Rh | data_[Pt3Rh1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pt 2.2800 1.3500 0.8050
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.9469]
_cell_length_b [3.9469]
_cell_length_c [3.9469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Pt3Rh]
_chemical_formula_sum '[Pt3 Rh1]'
_cell_volume [61.4852]
_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_occupancy
[
Pt Pt0 1 0.5000 0.0000 0.0000 1
Pt Pt1 1 0.0000 0.5000 0.0000 1
Pt Pt2 1 0.0000 0.0000 0.5000 1
Rh Rh3 1 0.5000 0.5000 0.5000 1
] |
mp_20 | mp-1183552 | CaPmAg2 | data_[Ca1Pm1Ag2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Pm 1.1300 1.8500 1.1100
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.2547]
_cell_length_b [5.2547]
_cell_length_c [5.2547]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaPmAg2]
_chemical_formula_sum '[Ca1 Pm1 Ag2]'
_cell_volume [102.5960]
_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_occupancy
[
Ca Ca0 1 0.5000 0.5000 0.5000 1
Pm Pm1 1 0.0000 0.0000 0.0000 1
Ag Ag2 1 0.2500 0.2500 0.2500 1
Ag Ag3 1 0.7500 0.7500 0.7500 1
] |
mp_20 | mp-15227 | NdPd3S4 | data_[Nd2Pd6S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Pd 2.2000 1.4000 0.8462
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.7688]
_cell_length_b [6.7688]
_cell_length_c [6.7688]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NdPd3S4]
_chemical_formula_sum '[Nd2 Pd6 S8]'
_cell_volume [310.1212]
_cell_formula_units_Z [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
[
Nd Nd0 1 0.5000 0.5000 0.5000 1
Nd Nd1 1 0.0000 0.0000 0.0000 1
Pd Pd2 1 0.7500 0.0000 0.5000 1
Pd Pd3 1 0.5000 0.7500 0.0000 1
Pd Pd4 1 0.0000 0.5000 0.7500 1
Pd Pd5 1 0.0000 0.5000 0.2500 1
Pd Pd6 1 0.2500 0.0000 0.5000 1
Pd Pd7 1 0.5000 0.2500 0.0000 1
S S8 1 0.7500 0.2500 0.2500 1
S S9 1 0.2500 0.2500 0.7500 1
S S10 1 0.2500 0.7500 0.2500 1
S S11 1 0.7500 0.7500 0.7500 1
S S12 1 0.2500 0.7500 0.7500 1
S S13 1 0.7500 0.7500 0.2500 1
S S14 1 0.2500 0.2500 0.2500 1
S S15 1 0.7500 0.2500 0.7500 1
] |
mp_20 | mp-1094625 | Mg2Ga | data_[Mg4Ga2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.7766]
_cell_length_b [5.7766]
_cell_length_c [5.7766]
_cell_angle_alpha [56.1023]
_cell_angle_beta [56.1023]
_cell_angle_gamma [56.1023]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mg2Ga]
_chemical_formula_sum '[Mg4 Ga2]'
_cell_volume [124.0015]
_cell_formula_units_Z [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
[
Mg Mg0 1 0.3303 0.0000 0.6697 1
Mg Mg1 1 0.0000 0.6697 0.3303 1
Mg Mg2 1 0.5000 0.5000 0.5000 1
Mg Mg3 1 0.6697 0.3303 0.0000 1
Ga Ga4 1 0.8347 0.8347 0.8347 1
Ga Ga5 1 0.1653 0.1653 0.1653 1
] |
mp_20 | mp-1215551 | YbZnGa | data_[Yb2Zn2Ga2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Zn 1.6500 1.3500 0.8800
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.6925]
_cell_length_b [5.6925]
_cell_length_c [7.1912]
_cell_angle_alpha [51.4653]
_cell_angle_beta [51.4653]
_cell_angle_gamma [46.7027]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [YbZnGa]
_chemical_formula_sum '[Yb2 Zn2 Ga2]'
_cell_volume [124.5776]
_cell_formula_units_Z [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
[
Yb Yb0 1 0.5359 0.5359 0.7114 1
Yb Yb1 1 0.4641 0.4641 0.2886 1
Zn Zn2 1 0.1654 0.1654 0.2860 1
Zn Zn3 1 0.8346 0.8346 0.7140 1
Ga Ga4 1 0.8351 0.8351 0.1170 1
Ga Ga5 1 0.1649 0.1649 0.8830 1
] |
mp_20 | mp-1105197 | Cs2PaF7 | data_[Cs4Pa2F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pa 1.5000 1.8000 1.0400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [8.2092]
_cell_length_b [8.2092]
_cell_length_c [8.4934]
_cell_angle_alpha [61.2684]
_cell_angle_beta [61.2684]
_cell_angle_gamma [53.5974]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cs2PaF7]
_chemical_formula_sum '[Cs4 Pa2 F14]'
_cell_volume [388.1770]
_cell_formula_units_Z [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
[
Cs Cs0 1 0.8427 0.8175 0.6186 1
Cs Cs1 1 0.1825 0.1573 0.8814 1
Cs Cs2 1 0.1573 0.1825 0.3814 1
Cs Cs3 1 0.8175 0.8427 0.1186 1
Pa Pa4 1 0.4681 0.5319 0.7500 1
Pa Pa5 1 0.5319 0.4681 0.2500 1
F F6 1 0.5539 0.3095 0.0784 1
F F7 1 0.6905 0.4461 0.4216 1
F F8 1 0.4461 0.6905 0.9216 1
F F9 1 0.3095 0.5539 0.5784 1
F F10 1 0.5964 0.1963 0.7874 1
F F11 1 0.8037 0.4036 0.7126 1
F F12 1 0.4036 0.8037 0.2126 1
F F13 1 0.1963 0.5964 0.2874 1
F F14 1 0.5454 0.7785 0.5290 1
F F15 1 0.2215 0.4546 0.9710 1
F F16 1 0.4546 0.2215 0.4710 1
F F17 1 0.7785 0.5454 0.0290 1
F F18 1 0.1669 0.8331 0.7500 1
F F19 1 0.8331 0.1669 0.2500 1
] |
mp_20 | mp-20910 | LaGe3Ir | data_[La1Ge3Ir1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ge 2.0100 1.2500 0.7700
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.9967]
_cell_length_b [5.9967]
_cell_length_c [5.9967]
_cell_angle_alpha [136.1726]
_cell_angle_beta [136.1726]
_cell_angle_gamma [63.7136]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LaGe3Ir]
_chemical_formula_sum '[La1 Ge3 Ir1]'
_cell_volume [102.0460]
_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_occupancy
[
La La0 1 0.4206 0.4206 0.0000 1
Ge Ge1 1 0.1576 0.6576 0.5000 1
Ge Ge2 1 0.6576 0.1576 0.5000 1
Ge Ge3 1 0.9995 0.9995 0.0000 1
Ir Ir4 1 0.7617 0.7617 0.0000 1
] |
mp_20 | mp-1662 | Te2Au | data_[Te2Au1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.2274]
_cell_length_b [4.2274]
_cell_length_c [5.1926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Te2Au]
_chemical_formula_sum '[Te2 Au1]'
_cell_volume [80.3631]
_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_occupancy
[
Te Te0 1 0.3333 0.6667 0.7102 1
Te Te1 1 0.6667 0.3333 0.2898 1
Au Au2 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-1206992 | LuBiPt | data_[Lu1Bi1Pt1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Bi 2.0200 1.6000 1.0350
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.7144]
_cell_length_b [4.7144]
_cell_length_c [4.7144]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LuBiPt]
_chemical_formula_sum '[Lu1 Bi1 Pt1]'
_cell_volume [74.0922]
_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_occupancy
[
Lu Lu0 1 0.5000 0.5000 0.5000 1
Bi Bi1 1 0.0000 0.0000 0.0000 1
Pt Pt2 1 0.2500 0.2500 0.2500 1
] |
mp_20 | mp-11243 | ErAu | data_[Er2Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.7540]
_cell_length_b [5.7540]
_cell_length_c [4.6613]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [142.4609]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ErAu]
_chemical_formula_sum '[Er2 Au2]'
_cell_volume [94.0327]
_cell_formula_units_Z [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
[
Er Er0 1 0.8611 0.1389 0.2500 1
Er Er1 1 0.1389 0.8611 0.7500 1
Au Au2 1 0.5891 0.4109 0.2500 1
Au Au3 1 0.4109 0.5891 0.7500 1
] |
mp_20 | mp-625857 | Zn(HO)2 | data_[Zn4H8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [8.8052]
_cell_length_b [4.7990]
_cell_length_c [5.0560]
_cell_angle_alpha [89.6238]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Zn(HO)2]
_chemical_formula_sum '[Zn4 H8 O8]'
_cell_volume [213.6420]
_cell_formula_units_Z [4]
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
[
Zn Zn0 1 0.6335 0.6801 0.8600 1
Zn Zn1 1 0.3818 0.8138 0.3550 1
Zn Zn2 1 0.8818 0.1862 0.6450 1
Zn Zn3 1 0.1335 0.3199 0.1400 1
H H4 1 0.5975 0.4807 0.3272 1
H H5 1 0.4137 0.0054 0.8210 1
H H6 1 0.9137 0.9946 0.1790 1
H H7 1 0.0975 0.5193 0.6728 1
H H8 1 0.9091 0.7220 0.8726 1
H H9 1 0.1048 0.7863 0.3618 1
H H10 1 0.6048 0.2137 0.6382 1
H H11 1 0.4091 0.2780 0.1274 1
O O12 1 0.5275 0.5495 0.1831 1
O O13 1 0.4857 0.9378 0.6807 1
O O14 1 0.9857 0.0622 0.3193 1
O O15 1 0.0275 0.4505 0.8169 1
O O16 1 0.8320 0.8739 0.9003 1
O O17 1 0.1801 0.6314 0.3920 1
O O18 1 0.6801 0.3686 0.6080 1
O O19 1 0.3320 0.1261 0.0997 1
] |
mp_20 | mp-12492 | CsLuCdTe3 | data_[Cs2Lu2Cd2Te6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Lu 1.2700 1.7500 1.0010
Cd 1.6900 1.5500 1.0900
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [8.9738]
_cell_length_b [8.9738]
_cell_length_c [11.7856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [150.9794]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CsLuCdTe3]
_chemical_formula_sum '[Cs2 Lu2 Cd2 Te6]'
_cell_volume [460.4206]
_cell_formula_units_Z [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
[
Cs Cs0 1 0.2492 0.7508 0.2500 1
Cs Cs1 1 0.7508 0.2492 0.7500 1
Lu Lu2 1 0.0000 0.0000 0.5000 1
Lu Lu3 1 0.0000 0.0000 0.0000 1
Cd Cd4 1 0.5390 0.4610 0.2500 1
Cd Cd5 1 0.4610 0.5390 0.7500 1
Te Te6 1 0.6184 0.3816 0.0423 1
Te Te7 1 0.3816 0.6184 0.9577 1
Te Te8 1 0.0638 0.9362 0.7500 1
Te Te9 1 0.9362 0.0638 0.2500 1
Te Te10 1 0.6184 0.3816 0.4577 1
Te Te11 1 0.3816 0.6184 0.5423 1
] |
mp_20 | mp-1246133 | MgCrN2 | data_[Mg4Cr4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cr 1.6600 1.4000 0.9400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.6591]
_cell_length_b [6.5500]
_cell_length_c [5.1464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MgCrN2]
_chemical_formula_sum '[Mg4 Cr4 N8]'
_cell_volume [190.7612]
_cell_formula_units_Z [4]
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
[
Mg Mg0 1 0.5922 0.8785 0.9956 1
Mg Mg1 1 0.4078 0.1215 0.4956 1
Mg Mg2 1 0.9078 0.3785 0.4956 1
Mg Mg3 1 0.0922 0.6215 0.9956 1
Cr Cr4 1 0.5743 0.3719 0.0034 1
Cr Cr5 1 0.4257 0.6281 0.5034 1
Cr Cr6 1 0.9257 0.8719 0.5034 1
Cr Cr7 1 0.0743 0.1281 0.0034 1
N N8 1 0.5597 0.3945 0.3624 1
N N9 1 0.4403 0.6055 0.8624 1
N N10 1 0.9403 0.8945 0.8624 1
N N11 1 0.0597 0.1055 0.3624 1
N N12 1 0.6058 0.8559 0.4086 1
N N13 1 0.3942 0.1441 0.9086 1
N N14 1 0.8942 0.3559 0.9086 1
N N15 1 0.1058 0.6441 0.4086 1
] |
mp_20 | mp-1079113 | Ba2SrUO6 | data_[Ba2Sr1U1O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.2773]
_cell_length_b [6.2773]
_cell_length_c [6.2773]
_cell_angle_alpha [61.2389]
_cell_angle_beta [61.2389]
_cell_angle_gamma [61.2389]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba2SrUO6]
_chemical_formula_sum '[Ba2 Sr1 U1 O6]'
_cell_volume [179.7813]
_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_occupancy
[
Ba Ba0 1 0.7466 0.7466 0.7466 1
Ba Ba1 1 0.2534 0.2534 0.2534 1
Sr Sr2 1 0.0000 0.0000 0.0000 1
U U3 1 0.5000 0.5000 0.5000 1
O O4 1 0.7213 0.3474 0.1957 1
O O5 1 0.1957 0.7213 0.3474 1
O O6 1 0.3474 0.1957 0.7213 1
O O7 1 0.2787 0.6526 0.8043 1
O O8 1 0.8043 0.2787 0.6526 1
O O9 1 0.6526 0.8043 0.2787 1
] |
mp_20 | mp-1101675 | NiPtO2 | data_[Ni1Pt1O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [2.9233]
_cell_length_b [6.3101]
_cell_length_c [2.9233]
_cell_angle_alpha [103.3961]
_cell_angle_beta [59.9992]
_cell_angle_gamma [103.3962]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NiPtO2]
_chemical_formula_sum '[Ni1 Pt1 O2]'
_cell_volume [44.9961]
_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_occupancy
[
Ni Ni0 1 0.5000 0.5000 0.5000 1
Pt Pt1 1 0.0000 0.0000 0.0000 1
O O2 1 0.1075 0.3224 0.1075 1
O O3 1 0.8925 0.6776 0.8925 1
] |
mp_20 | mp-1184088 | Er2TlIn | data_[Er2Tl1In1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Tl 1.6200 1.9000 1.3325
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.3027]
_cell_length_b [5.3027]
_cell_length_c [5.3027]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Er2TlIn]
_chemical_formula_sum '[Er2 Tl1 In1]'
_cell_volume [105.4315]
_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_occupancy
[
Er Er0 1 0.2500 0.2500 0.2500 1
Er Er1 1 0.7500 0.7500 0.7500 1
Tl Tl2 1 0.0000 0.0000 0.0000 1
In In3 1 0.5000 0.5000 0.5000 1
] |
mp_20 | mp-505569 | CeH2 | data_[Ce1H2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.8582]
_cell_length_b [3.8582]
_cell_length_c [3.8582]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CeH2]
_chemical_formula_sum '[Ce1 H2]'
_cell_volume [40.6118]
_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_occupancy
[
Ce Ce0 1 0.0000 0.0000 0.0000 1
H H1 1 0.2500 0.2500 0.2500 1
H H2 1 0.7500 0.7500 0.7500 1
] |
mp_20 | mp-1215451 | ZnCdSe2 | data_[Zn1Cd1Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cd 1.6900 1.5500 1.0900
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.2250]
_cell_length_b [4.2250]
_cell_length_c [6.9253]
_cell_angle_alpha [90.0001]
_cell_angle_beta [89.9999]
_cell_angle_gamma [119.9959]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ZnCdSe2]
_chemical_formula_sum '[Zn1 Cd1 Se2]'
_cell_volume [107.0622]
_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_occupancy
[
Zn Zn0 1 0.6667 0.3333 0.0001 1
Cd Cd1 1 0.3333 0.6667 0.4971 1
Se Se2 1 0.3333 0.6667 0.1085 1
Se Se3 1 0.6667 0.3333 0.6422 1
] |
mp_20 | mp-570887 | K2Ag2SnSe4 | data_[K4Ag4Sn2Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ag 1.9300 1.6000 1.0867
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.0173]
_cell_length_b [7.6913]
_cell_length_c [12.4779]
_cell_angle_alpha [66.1675]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K2Ag2SnSe4]
_chemical_formula_sum '[K4 Ag4 Sn2 Se8]'
_cell_volume [528.2487]
_cell_formula_units_Z [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
[
K K0 1 0.5216 0.0000 0.2500 1
K K1 1 0.0000 0.0000 0.0000 1
K K2 1 0.4784 0.0000 0.7500 1
K K3 1 0.0000 0.0000 0.5000 1
Ag Ag4 1 0.7500 0.5009 0.0319 1
Ag Ag5 1 0.2500 0.5009 0.5319 1
Ag Ag6 1 0.2500 0.4991 0.9681 1
Ag Ag7 1 0.7500 0.4991 0.4681 1
Sn Sn8 1 0.2492 0.5000 0.2500 1
Sn Sn9 1 0.7508 0.5000 0.7500 1
Se Se10 1 0.0309 0.7332 0.3114 1
Se Se11 1 0.5298 0.2667 0.9264 1
Se Se12 1 0.4702 0.7333 0.0736 1
Se Se13 1 0.5298 0.7333 0.5736 1
Se Se14 1 0.0309 0.2668 0.1886 1
Se Se15 1 0.4702 0.2667 0.4264 1
Se Se16 1 0.9691 0.7332 0.8114 1
Se Se17 1 0.9691 0.2668 0.6886 1
] |
mp_20 | mp-472 | UAl2 | data_[U2Al4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.4595]
_cell_length_b [5.4595]
_cell_length_c [5.4595]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [UAl2]
_chemical_formula_sum '[U2 Al4]'
_cell_volume [115.0631]
_cell_formula_units_Z [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
[
U U0 1 0.5000 0.5000 0.5000 1
U U1 1 0.7500 0.7500 0.7500 1
Al Al2 1 0.1250 0.1250 0.1250 1
Al Al3 1 0.6250 0.1250 0.1250 1
Al Al4 1 0.1250 0.6250 0.1250 1
Al Al5 1 0.1250 0.1250 0.6250 1
] |
mp_20 | mp-22779 | YbSnPt | data_[Yb3Sn3Pt3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Sn 1.9600 1.4500 0.8300
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.4994]
_cell_length_b [7.4994]
_cell_length_c [4.0681]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [YbSnPt]
_chemical_formula_sum '[Yb3 Sn3 Pt3]'
_cell_volume [198.1417]
_cell_formula_units_Z [3]
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
[
Yb Yb0 1 0.4063 0.4063 0.0000 1
Yb Yb1 1 0.5937 0.0000 0.0000 1
Yb Yb2 1 0.0000 0.5937 0.0000 1
Sn Sn3 1 0.0000 0.2602 0.5000 1
Sn Sn4 1 0.7398 0.7398 0.5000 1
Sn Sn5 1 0.2602 0.0000 0.5000 1
Pt Pt6 1 0.6667 0.3333 0.5000 1
Pt Pt7 1 0.0000 0.0000 0.0000 1
Pt Pt8 1 0.3333 0.6667 0.5000 1
] |
mp_20 | mp-3055 | NdB2Rh3 | data_[Nd1B2Rh3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
B 2.0400 0.8500 0.4100
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.5160]
_cell_length_b [5.5160]
_cell_length_c [3.1254]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NdB2Rh3]
_chemical_formula_sum '[Nd1 B2 Rh3]'
_cell_volume [82.3547]
_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_occupancy
[
Nd Nd0 1 0.0000 0.0000 0.0000 1
B B1 1 0.6667 0.3333 0.0000 1
B B2 1 0.3333 0.6667 0.0000 1
Rh Rh3 1 0.5000 0.0000 0.5000 1
Rh Rh4 1 0.0000 0.5000 0.5000 1
Rh Rh5 1 0.5000 0.5000 0.5000 1
] |
mp_20 | mp-27624 | CaV2O6 | data_[Ca1V2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.6981]
_cell_length_b [5.5549]
_cell_length_c [7.2670]
_cell_angle_alpha [102.0477]
_cell_angle_beta [90.0000]
_cell_angle_gamma [109.4430]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaV2O6]
_chemical_formula_sum '[Ca1 V2 O6]'
_cell_volume [137.2783]
_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_occupancy
[
Ca Ca0 1 0.0000 0.0000 0.0000 1
V V1 1 0.2413 0.4826 0.6724 1
V V2 1 0.7587 0.5174 0.3276 1
O O3 1 0.7556 0.5113 0.6033 1
O O4 1 0.2444 0.4887 0.3967 1
O O5 1 0.3679 0.7358 0.8673 1
O O6 1 0.1005 0.2011 0.7413 1
O O7 1 0.6321 0.2642 0.1327 1
O O8 1 0.8995 0.7989 0.2587 1
] |
mp_20 | mp-1223568 | KCe(MoO4)2 | data_[K1Ce1Mo2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ce 1.1200 1.8500 1.0800
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.2351]
_cell_length_b [7.2351]
_cell_length_c [7.2351]
_cell_angle_alpha [135.6482]
_cell_angle_beta [135.6482]
_cell_angle_gamma [64.5247]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KCe(MoO4)2]
_chemical_formula_sum '[K1 Ce1 Mo2 O8]'
_cell_volume [182.5131]
_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_occupancy
[
K K0 1 0.7500 0.2500 0.5000 1
Ce Ce1 1 0.5000 0.5000 0.0000 1
Mo Mo2 1 0.2500 0.7500 0.5000 1
Mo Mo3 1 0.0000 0.0000 0.0000 1
O O4 1 0.2157 0.0768 0.6200 1
O O5 1 0.4568 0.5957 0.3800 1
O O6 1 0.8320 0.9225 0.6060 1
O O7 1 0.3165 0.2260 0.3940 1
O O8 1 0.0775 0.6835 0.9095 1
O O9 1 0.7740 0.1680 0.0905 1
O O10 1 0.4043 0.7843 0.8610 1
O O11 1 0.9232 0.5432 0.1390 1
] |
mp_20 | mp-2582 | TiSi2 | data_[Ti2Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.9505]
_cell_length_b [4.9122]
_cell_length_c [4.7791]
_cell_angle_alpha [75.7454]
_cell_angle_beta [53.1393]
_cell_angle_gamma [51.1153]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TiSi2]
_chemical_formula_sum '[Ti2 Si4]'
_cell_volume [85.0734]
_cell_formula_units_Z [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
[
Ti Ti0 1 0.2500 0.2500 0.2500 1
Ti Ti1 1 0.0000 0.0000 0.0000 1
Si Si2 1 0.9133 0.5867 0.9133 1
Si Si3 1 0.5867 0.9133 0.5867 1
Si Si4 1 0.3367 0.6633 0.3367 1
Si Si5 1 0.6633 0.3367 0.6633 1
] |
mp_20 | mp-1216518 | V3MoO6 | data_[V3Mo1O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.6384]
_cell_length_b [5.6384]
_cell_length_c [5.6384]
_cell_angle_alpha [55.2975]
_cell_angle_beta [55.2975]
_cell_angle_gamma [55.2975]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [V3MoO6]
_chemical_formula_sum '[V3 Mo1 O6]'
_cell_volume [112.9019]
_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_occupancy
[
V V0 1 0.3504 0.3504 0.3504 1
V V1 1 0.1493 0.1493 0.1493 1
V V2 1 0.6507 0.6507 0.6507 1
Mo Mo3 1 0.8508 0.8508 0.8508 1
O O4 1 0.7529 0.4343 0.0561 1
O O5 1 0.4343 0.0561 0.7529 1
O O6 1 0.0561 0.7529 0.4343 1
O O7 1 0.5402 0.9482 0.2671 1
O O8 1 0.9482 0.2671 0.5402 1
O O9 1 0.2671 0.5402 0.9482 1
] |
mp_20 | mp-1707 | BaN6 | data_[Ba2N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.4422]
_cell_length_b [5.5278]
_cell_length_c [9.8065]
_cell_angle_alpha [80.9370]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BaN6]
_chemical_formula_sum '[Ba2 N12]'
_cell_volume [237.7967]
_cell_formula_units_Z [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
[
Ba Ba0 1 0.7500 0.1706 0.7812 1
Ba Ba1 1 0.2500 0.8294 0.2188 1
N N2 1 0.7500 0.7081 0.6619 1
N N3 1 0.2500 0.2919 0.3381 1
N N4 1 0.2500 0.8591 0.9037 1
N N5 1 0.7500 0.1409 0.0963 1
N N6 1 0.2500 0.6490 0.8900 1
N N7 1 0.7500 0.3510 0.1100 1
N N8 1 0.2500 0.4402 0.8785 1
N N9 1 0.7500 0.5598 0.1215 1
N N10 1 0.2500 0.2212 0.5831 1
N N11 1 0.7500 0.7788 0.4169 1
N N12 1 0.2500 0.2565 0.4605 1
N N13 1 0.7500 0.7435 0.5395 1
] |
mp_20 | mp-1188655 | Ir2S3 | data_[Ir8S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ir 2.2000 1.3500 0.7650
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.0663]
_cell_length_b [6.1962]
_cell_length_c [8.5551]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ir2S3]
_chemical_formula_sum '[Ir8 S12]'
_cell_volume [321.5663]
_cell_formula_units_Z [4]
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
[
Ir Ir0 1 0.7492 0.5304 0.1083 1
Ir Ir1 1 0.7508 0.0304 0.3917 1
Ir Ir2 1 0.7508 0.4696 0.6083 1
Ir Ir3 1 0.7492 0.9696 0.8917 1
Ir Ir4 1 0.2508 0.4696 0.8917 1
Ir Ir5 1 0.2492 0.9696 0.6083 1
Ir Ir6 1 0.2492 0.5304 0.3917 1
Ir Ir7 1 0.2508 0.0304 0.1083 1
S S8 1 0.6098 0.8924 0.1501 1
S S9 1 0.8902 0.3924 0.3499 1
S S10 1 0.8902 0.1076 0.6501 1
S S11 1 0.6098 0.6076 0.8499 1
S S12 1 0.3902 0.1076 0.8499 1
S S13 1 0.1098 0.6076 0.6501 1
S S14 1 0.1098 0.8924 0.3499 1
S S15 1 0.3902 0.3924 0.1501 1
S S16 1 0.0448 0.7500 0.0000 1
S S17 1 0.4552 0.2500 0.5000 1
S S18 1 0.9552 0.2500 0.0000 1
S S19 1 0.5448 0.7500 0.5000 1
] |
mp_20 | mp-1219370 | Sm(InCu)6 | data_[Sm1In6Cu6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
In 1.7800 1.5500 0.9400
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.1631]
_cell_length_b [7.1631]
_cell_length_c [7.1631]
_cell_angle_alpha [136.1980]
_cell_angle_beta [98.7135]
_cell_angle_gamma [97.2830]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sm(InCu)6]
_chemical_formula_sum '[Sm1 In6 Cu6]'
_cell_volume [236.0167]
_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_occupancy
[
Sm Sm0 1 0.0000 0.0000 0.0000 1
In In1 1 0.6640 0.0000 0.6640 1
In In2 1 0.3360 0.0000 0.3360 1
In In3 1 0.6584 0.6584 0.0000 1
In In4 1 0.3416 0.3416 0.0000 1
In In5 1 0.1792 0.6792 0.5000 1
In In6 1 0.8208 0.3208 0.5000 1
Cu Cu7 1 0.0000 0.0000 0.5000 1
Cu Cu8 1 0.0000 0.5000 0.0000 1
Cu Cu9 1 0.5000 0.5000 0.5000 1
Cu Cu10 1 0.5000 0.0000 0.0000 1
Cu Cu11 1 0.2367 0.5000 0.7367 1
Cu Cu12 1 0.7633 0.5000 0.2633 1
] |
mp_20 | mp-1189835 | Er3Pt | data_[Er12Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.4864]
_cell_length_b [6.9668]
_cell_length_c [9.4679]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Er3Pt]
_chemical_formula_sum '[Er12 Pt4]'
_cell_volume [427.8469]
_cell_formula_units_Z [4]
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
[
Er Er0 1 0.3207 0.6811 0.0609 1
Er Er1 1 0.1793 0.1811 0.4391 1
Er Er2 1 0.6793 0.3189 0.5609 1
Er Er3 1 0.8207 0.8189 0.9391 1
Er Er4 1 0.6793 0.3189 0.9391 1
Er Er5 1 0.8207 0.8189 0.5609 1
Er Er6 1 0.3207 0.6811 0.4391 1
Er Er7 1 0.1793 0.1811 0.0609 1
Er Er8 1 0.8673 0.5270 0.2500 1
Er Er9 1 0.6327 0.0270 0.2500 1
Er Er10 1 0.1327 0.4730 0.7500 1
Er Er11 1 0.3673 0.9730 0.7500 1
Pt Pt12 1 0.0491 0.8896 0.2500 1
Pt Pt13 1 0.4509 0.3896 0.2500 1
Pt Pt14 1 0.9509 0.1104 0.7500 1
Pt Pt15 1 0.5491 0.6104 0.7500 1
] |
mp_20 | mp-1186991 | ScI3 | data_[Sc2I6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [11.8701]
_cell_length_b [11.8701]
_cell_length_c [3.8153]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ScI3]
_chemical_formula_sum '[Sc2 I6]'
_cell_volume [465.5527]
_cell_formula_units_Z [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
[
Sc Sc0 1 0.3333 0.6667 0.7500 1
Sc Sc1 1 0.6667 0.3333 0.2500 1
I I2 1 0.2254 0.4509 0.2500 1
I I3 1 0.5491 0.7746 0.2500 1
I I4 1 0.2254 0.7746 0.2500 1
I I5 1 0.7746 0.5491 0.7500 1
I I6 1 0.4509 0.2254 0.7500 1
I I7 1 0.7746 0.2254 0.7500 1
] |
mp_20 | mp-1215514 | YbMnCuP2 | data_[Yb1Mn1Cu1P2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Mn 1.5500 1.4000 0.6483
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.8967]
_cell_length_b [3.8967]
_cell_length_c [6.5272]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [YbMnCuP2]
_chemical_formula_sum '[Yb1 Mn1 Cu1 P2]'
_cell_volume [85.8321]
_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_occupancy
[
Yb Yb0 1 0.3333 0.6667 0.9900 1
Mn Mn1 1 0.0000 0.0000 0.3777 1
Cu Cu2 1 0.6667 0.3333 0.6334 1
P P3 1 0.6667 0.3333 0.2745 1
P P4 1 0.0000 0.0000 0.7244 1
] |
mp_20 | mp-1095628 | YSnPd | data_[Y4Sn4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Sn 1.9600 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.6577]
_cell_length_b [7.2454]
_cell_length_c [7.9894]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [YSnPd]
_chemical_formula_sum '[Y4 Sn4 Pd4]'
_cell_volume [269.6159]
_cell_formula_units_Z [4]
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
[
Y Y0 1 0.2500 0.9923 0.2937 1
Y Y1 1 0.2500 0.4923 0.2063 1
Y Y2 1 0.7500 0.0077 0.7063 1
Y Y3 1 0.7500 0.5077 0.7937 1
Sn Sn4 1 0.2500 0.3050 0.5879 1
Sn Sn5 1 0.2500 0.8050 0.9121 1
Sn Sn6 1 0.7500 0.6950 0.4121 1
Sn Sn7 1 0.7500 0.1950 0.0879 1
Pd Pd8 1 0.2500 0.2038 0.9165 1
Pd Pd9 1 0.2500 0.7038 0.5835 1
Pd Pd10 1 0.7500 0.7962 0.0835 1
Pd Pd11 1 0.7500 0.2962 0.4165 1
] |
mp_20 | mp-557411 | KRb2VF6 | data_[K1Rb2V1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.4062]
_cell_length_b [6.4062]
_cell_length_c [6.4062]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KRb2VF6]
_chemical_formula_sum '[K1 Rb2 V1 F6]'
_cell_volume [185.9021]
_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_occupancy
[
K K0 1 0.5000 0.5000 0.5000 1
Rb Rb1 1 0.7500 0.7500 0.7500 1
Rb Rb2 1 0.2500 0.2500 0.2500 1
V V3 1 0.0000 0.0000 0.0000 1
F F4 1 0.7814 0.2186 0.7814 1
F F5 1 0.2186 0.2186 0.7814 1
F F6 1 0.7814 0.7814 0.2186 1
F F7 1 0.7814 0.2186 0.2186 1
F F8 1 0.2186 0.7814 0.2186 1
F F9 1 0.2186 0.7814 0.7814 1
] |
mp_20 | mp-1221628 | MnFe3 | data_[Mn1Fe3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [2.4703]
_cell_length_b [2.4703]
_cell_length_c [7.8265]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MnFe3]
_chemical_formula_sum '[Mn1 Fe3]'
_cell_volume [41.3610]
_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_occupancy
[
Mn Mn0 1 0.6667 0.3333 0.0000 1
Fe Fe1 1 0.6667 0.3333 0.5000 1
Fe Fe2 1 0.3333 0.6667 0.2505 1
Fe Fe3 1 0.3333 0.6667 0.7495 1
] |
mp_20 | mp-9146 | CdHgO2 | data_[Cd1Hg1O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.5675]
_cell_length_b [3.5675]
_cell_length_c [6.4842]
_cell_angle_alpha [78.1358]
_cell_angle_beta [78.1358]
_cell_angle_gamma [59.8559]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CdHgO2]
_chemical_formula_sum '[Cd1 Hg1 O2]'
_cell_volume [69.3290]
_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_occupancy
[
Cd Cd0 1 0.0000 0.0000 0.0000 1
Hg Hg1 1 0.5000 0.5000 0.5000 1
O O2 1 0.3787 0.3787 0.8176 1
O O3 1 0.6213 0.6213 0.1824 1
] |
mp_20 | mp-777051 | V3(O2F)2 | data_[V6O8F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.5789]
_cell_length_b [5.5789]
_cell_length_c [7.4535]
_cell_angle_alpha [71.0342]
_cell_angle_beta [71.0342]
_cell_angle_gamma [70.2241]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [V3(O2F)2]
_chemical_formula_sum '[V6 O8 F4]'
_cell_volume [200.3338]
_cell_formula_units_Z [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
[
V V0 1 0.3326 0.3326 0.1706 1
V V1 1 0.0000 0.0000 0.0000 1
V V2 1 0.3179 0.3179 0.6610 1
V V3 1 0.0000 0.0000 0.5000 1
V V4 1 0.6674 0.6674 0.8294 1
V V5 1 0.6821 0.6821 0.3390 1
O O6 1 0.2953 0.7047 0.0000 1
O O7 1 0.6368 0.0287 0.6648 1
O O8 1 0.9056 0.9056 0.2951 1
O O9 1 0.0944 0.0944 0.7049 1
O O10 1 0.3632 0.9713 0.3352 1
O O11 1 0.7047 0.2953 0.0000 1
O O12 1 0.0287 0.6368 0.6648 1
O O13 1 0.9713 0.3632 0.3352 1
F F14 1 0.2305 0.2305 0.9653 1
F F15 1 0.5586 0.5586 0.6356 1
F F16 1 0.7695 0.7695 0.0347 1
F F17 1 0.4414 0.4414 0.3644 1
] |
mp_20 | mp-989632 | LaOsN3 | data_[La4Os4N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Os 2.2000 1.3000 0.6730
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [10.2496]
_cell_length_b [4.8437]
_cell_length_c [7.2184]
_cell_angle_alpha [71.2604]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LaOsN3]
_chemical_formula_sum '[La4 Os4 N12]'
_cell_volume [339.3684]
_cell_formula_units_Z [4]
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
[
La La0 1 0.3334 0.2460 0.4767 1
La La1 1 0.6666 0.7540 0.5233 1
La La2 1 0.1666 0.2460 0.9767 1
La La3 1 0.8334 0.7540 0.0233 1
Os Os4 1 0.0705 0.6905 0.3490 1
Os Os5 1 0.5705 0.3095 0.1510 1
Os Os6 1 0.4295 0.6905 0.8490 1
Os Os7 1 0.9295 0.3095 0.6510 1
N N8 1 0.9155 0.3034 0.9047 1
N N9 1 0.0845 0.6966 0.0953 1
N N10 1 0.3463 0.0164 0.8369 1
N N11 1 0.8847 0.6171 0.4049 1
N N12 1 0.3847 0.3829 0.0951 1
N N13 1 0.1153 0.3829 0.5951 1
N N14 1 0.6537 0.9836 0.1631 1
N N15 1 0.5845 0.3034 0.4047 1
N N16 1 0.6153 0.6171 0.9049 1
N N17 1 0.1537 0.0164 0.3369 1
N N18 1 0.4155 0.6966 0.5953 1
N N19 1 0.8463 0.9836 0.6631 1
] |
mp_20 | mp-1105348 | La5Cu4P4(ClO2)2 | data_[La5Cu4P4Cl2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.0765]
_cell_length_b [4.0765]
_cell_length_c [20.6787]
_cell_angle_alpha [95.6567]
_cell_angle_beta [95.6567]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [La5Cu4P4(ClO2)2]
_chemical_formula_sum '[La5 Cu4 P4 Cl2 O4]'
_cell_volume [340.2839]
_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_occupancy
[
La La0 1 0.6344 0.6344 0.2688 1
La La1 1 0.3656 0.3656 0.7312 1
La La2 1 0.1943 0.1943 0.3886 1
La La3 1 0.8057 0.8057 0.6114 1
La La4 1 0.0000 0.0000 0.0000 1
Cu Cu5 1 0.0621 0.5621 0.1242 1
Cu Cu6 1 0.5621 0.0621 0.1242 1
Cu Cu7 1 0.9379 0.4379 0.8758 1
Cu Cu8 1 0.4379 0.9379 0.8758 1
P P9 1 0.5274 0.5274 0.0549 1
P P10 1 0.4726 0.4726 0.9451 1
P P11 1 0.0906 0.0906 0.1813 1
P P12 1 0.9094 0.9094 0.8187 1
Cl Cl13 1 0.7279 0.7279 0.4557 1
Cl Cl14 1 0.2721 0.2721 0.5443 1
O O15 1 0.6642 0.1642 0.3284 1
O O16 1 0.1642 0.6642 0.3284 1
O O17 1 0.3358 0.8358 0.6716 1
O O18 1 0.8358 0.3358 0.6716 1
] |
mp_20 | mp-974434 | RuF4 | data_[Ru2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ru 2.2000 1.3000 0.6610
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.0555]
_cell_length_b [5.4465]
_cell_length_c [5.5185]
_cell_angle_alpha [62.9081]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [RuF4]
_chemical_formula_sum '[Ru2 F8]'
_cell_volume [135.2760]
_cell_formula_units_Z [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
[
Ru Ru0 1 0.5000 0.0000 0.0000 1
Ru Ru1 1 0.0000 0.0000 0.5000 1
F F2 1 0.8319 0.1196 0.1272 1
F F3 1 0.8536 0.6523 0.6134 1
F F4 1 0.3536 0.3477 0.8866 1
F F5 1 0.3319 0.8804 0.3728 1
F F6 1 0.6681 0.1196 0.6272 1
F F7 1 0.6464 0.6523 0.1134 1
F F8 1 0.1464 0.3477 0.3866 1
F F9 1 0.1681 0.8804 0.8728 1
] |
mp_20 | mp-1216886 | Tm4CoSn8 | data_[Tm4Co1Sn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Co 1.8800 1.3500 0.7683
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.4109]
_cell_length_b [4.4037]
_cell_length_c [16.6051]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Tm4CoSn8]
_chemical_formula_sum '[Tm4 Co1 Sn8]'
_cell_volume [322.5410]
_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_occupancy
[
Tm Tm0 1 0.2500 0.0000 0.0985 1
Tm Tm1 1 0.2500 0.5000 0.6033 1
Tm Tm2 1 0.7500 0.5000 0.3967 1
Tm Tm3 1 0.7500 0.0000 0.8993 1
Co Co4 1 0.2500 0.0000 0.3084 1
Sn Sn5 1 0.2500 0.0000 0.4553 1
Sn Sn6 1 0.2500 0.5000 0.9361 1
Sn Sn7 1 0.7500 0.5000 0.0624 1
Sn Sn8 1 0.7500 0.0000 0.5741 1
Sn Sn9 1 0.2500 0.5000 0.2367 1
Sn Sn10 1 0.2500 0.0000 0.7484 1
Sn Sn11 1 0.7500 0.0000 0.2389 1
Sn Sn12 1 0.7500 0.5000 0.7528 1
] |
mp_20 | mp-1214633 | Ba2LiTeO6 | data_[Ba2Li1Te1O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Li 0.9800 1.4500 0.9000
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.8948]
_cell_length_b [5.8948]
_cell_length_c [5.8948]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba2LiTeO6]
_chemical_formula_sum '[Ba2 Li1 Te1 O6]'
_cell_volume [144.8418]
_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_occupancy
[
Ba Ba0 1 0.2500 0.2500 0.2500 1
Ba Ba1 1 0.7500 0.7500 0.7500 1
Li Li2 1 0.5000 0.5000 0.5000 1
Te Te3 1 0.0000 0.0000 0.0000 1
O O4 1 0.7657 0.2343 0.2343 1
O O5 1 0.2343 0.7657 0.7657 1
O O6 1 0.2343 0.7657 0.2343 1
O O7 1 0.7657 0.2343 0.7657 1
O O8 1 0.2343 0.2343 0.7657 1
O O9 1 0.7657 0.7657 0.2343 1
] |
mp_20 | mp-1207677 | U3(CuSi)4 | data_[U3Cu4Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.9415]
_cell_length_b [3.9980]
_cell_length_c [12.1618]
_cell_angle_alpha [99.4606]
_cell_angle_beta [99.3257]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [U3(CuSi)4]
_chemical_formula_sum '[U3 Cu4 Si4]'
_cell_volume [186.4745]
_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_occupancy
[
U U0 1 0.8531 0.3531 0.7063 1
U U1 1 0.1469 0.6469 0.2937 1
U U2 1 0.0000 0.0000 0.0000 1
Cu Cu3 1 0.2501 0.2501 0.5002 1
Cu Cu4 1 0.7499 0.7499 0.4998 1
Cu Cu5 1 0.5964 0.0964 0.1929 1
Cu Cu6 1 0.4036 0.9036 0.8071 1
Si Si7 1 0.4507 0.4507 0.9015 1
Si Si8 1 0.5493 0.5493 0.0985 1
Si Si9 1 0.6930 0.1930 0.3860 1
Si Si10 1 0.3070 0.8070 0.6140 1
] |
mp_20 | mp-862977 | Pm2AgIr | data_[Pm2Ag1Ir1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Ag 1.9300 1.6000 1.0867
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.1095]
_cell_length_b [5.1095]
_cell_length_c [5.1095]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Pm2AgIr]
_chemical_formula_sum '[Pm2 Ag1 Ir1]'
_cell_volume [94.3236]
_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_occupancy
[
Pm Pm0 1 0.2500 0.2500 0.2500 1
Pm Pm1 1 0.7500 0.7500 0.7500 1
Ag Ag2 1 0.0000 0.0000 0.0000 1
Ir Ir3 1 0.5000 0.5000 0.5000 1
] |
mp_20 | mp-1207550 | YbMgAg | data_[Yb4Mg4Ag4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Mg 1.3100 1.5000 0.8600
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.4381]
_cell_length_b [7.5546]
_cell_length_c [8.8331]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [YbMgAg]
_chemical_formula_sum '[Yb4 Mg4 Ag4]'
_cell_volume [296.1561]
_cell_formula_units_Z [4]
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
[
Yb Yb0 1 0.2500 0.5340 0.1761 1
Yb Yb1 1 0.7500 0.4660 0.8239 1
Yb Yb2 1 0.7500 0.9660 0.6761 1
Yb Yb3 1 0.2500 0.0340 0.3239 1
Mg Mg4 1 0.2500 0.6384 0.5603 1
Mg Mg5 1 0.7500 0.3616 0.4397 1
Mg Mg6 1 0.7500 0.8616 0.0603 1
Mg Mg7 1 0.2500 0.1384 0.9397 1
Ag Ag8 1 0.2500 0.7648 0.8710 1
Ag Ag9 1 0.7500 0.2352 0.1290 1
Ag Ag10 1 0.7500 0.7352 0.3710 1
Ag Ag11 1 0.2500 0.2648 0.6290 1
] |
mp_20 | mp-27488 | Ta3N5 | data_[Ta6N10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.5208]
_cell_length_b [5.5208]
_cell_length_c [10.3571]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [138.5794]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ta3N5]
_chemical_formula_sum '[Ta6 N10]'
_cell_volume [208.8441]
_cell_formula_units_Z [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
[
Ta Ta0 1 0.1969 0.8031 0.7500 1
Ta Ta1 1 0.8664 0.1336 0.9406 1
Ta Ta2 1 0.1336 0.8664 0.0594 1
Ta Ta3 1 0.1336 0.8664 0.4406 1
Ta Ta4 1 0.8031 0.1969 0.2500 1
Ta Ta5 1 0.8664 0.1336 0.5594 1
N N6 1 0.0467 0.9533 0.8807 1
N N7 1 0.6917 0.3083 0.0741 1
N N8 1 0.3083 0.6917 0.9259 1
N N9 1 0.6917 0.3083 0.4259 1
N N10 1 0.2374 0.7626 0.2500 1
N N11 1 0.3083 0.6917 0.5741 1
N N12 1 0.0467 0.9533 0.6193 1
N N13 1 0.9533 0.0467 0.3807 1
N N14 1 0.7626 0.2374 0.7500 1
N N15 1 0.9533 0.0467 0.1193 1
] |
mp_20 | mp-1183704 | CoRh3 | data_[Co1Rh3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.7664]
_cell_length_b [3.7664]
_cell_length_c [3.7664]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CoRh3]
_chemical_formula_sum '[Co1 Rh3]'
_cell_volume [53.4292]
_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_occupancy
[
Co Co0 1 0.0000 0.0000 0.0000 1
Rh Rh1 1 0.0000 0.5000 0.5000 1
Rh Rh2 1 0.5000 0.0000 0.5000 1
Rh Rh3 1 0.5000 0.5000 0.0000 1
] |
mp_20 | mp-1210465 | Na3CoF6 | data_[Na6Co2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.6204]
_cell_length_b [5.7927]
_cell_length_c [7.9557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [88.9147]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na3CoF6]
_chemical_formula_sum '[Na6 Co2 F12]'
_cell_volume [258.9735]
_cell_formula_units_Z [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
[
Na Na0 1 0.0071 0.4525 0.2617 1
Na Na1 1 0.9929 0.5475 0.7383 1
Na Na2 1 0.4929 0.9525 0.2383 1
Na Na3 1 0.5071 0.0475 0.7617 1
Na Na4 1 0.0000 0.0000 0.5000 1
Na Na5 1 0.5000 0.5000 0.0000 1
Co Co6 1 0.0000 0.0000 0.0000 1
Co Co7 1 0.5000 0.5000 0.5000 1
F F8 1 0.1585 0.7140 0.0675 1
F F9 1 0.8415 0.2860 0.9325 1
F F10 1 0.3415 0.2140 0.4325 1
F F11 1 0.6585 0.7860 0.5675 1
F F12 1 0.8987 0.0594 0.2251 1
F F13 1 0.1013 0.9406 0.7749 1
F F14 1 0.6013 0.5594 0.2749 1
F F15 1 0.3987 0.4406 0.7251 1
F F16 1 0.2969 0.1674 0.0400 1
F F17 1 0.7031 0.8326 0.9600 1
F F18 1 0.2031 0.6674 0.4600 1
F F19 1 0.7969 0.3326 0.5400 1
] |
mp_20 | mp-1104052 | Pr9Ga4 | data_[Pr9Ga4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [9.0022]
_cell_length_b [9.0022]
_cell_length_c [9.0022]
_cell_angle_alpha [94.8662]
_cell_angle_beta [94.8662]
_cell_angle_gamma [146.1338]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Pr9Ga4]
_chemical_formula_sum '[Pr9 Ga4]'
_cell_volume [388.9114]
_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_occupancy
[
Pr Pr0 1 0.5000 0.5000 0.0000 1
Pr Pr1 1 0.5963 0.8746 0.4709 1
Pr Pr2 1 0.4037 0.1254 0.5291 1
Pr Pr3 1 0.1254 0.5963 0.7216 1
Pr Pr4 1 0.8746 0.4037 0.2784 1
Pr Pr5 1 0.8900 0.8150 0.7050 1
Pr Pr6 1 0.1100 0.1850 0.2950 1
Pr Pr7 1 0.1850 0.8900 0.0750 1
Pr Pr8 1 0.8150 0.1100 0.9250 1
Ga Ga9 1 0.7333 0.6128 0.3461 1
Ga Ga10 1 0.2667 0.3872 0.6539 1
Ga Ga11 1 0.3872 0.7333 0.1204 1
Ga Ga12 1 0.6128 0.2667 0.8796 1
] |
mp_20 | mp-865806 | LuGaCu2 | data_[Lu1Ga1Cu2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Ga 1.8100 1.3000 0.7600
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.4820]
_cell_length_b [4.4820]
_cell_length_c [4.4820]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LuGaCu2]
_chemical_formula_sum '[Lu1 Ga1 Cu2]'
_cell_volume [63.6665]
_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_occupancy
[
Lu Lu0 1 0.0000 0.0000 0.0000 1
Ga Ga1 1 0.5000 0.5000 0.5000 1
Cu Cu2 1 0.7500 0.7500 0.7500 1
Cu Cu3 1 0.2500 0.2500 0.2500 1
] |
mp_20 | mp-1187643 | YbEuMg2 | data_[Yb1Eu1Mg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Eu 1.2000 1.8500 1.1985
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.6045]
_cell_length_b [5.6045]
_cell_length_c [5.6045]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [YbEuMg2]
_chemical_formula_sum '[Yb1 Eu1 Mg2]'
_cell_volume [124.4780]
_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_occupancy
[
Yb Yb0 1 0.0000 0.0000 0.0000 1
Eu Eu1 1 0.5000 0.5000 0.5000 1
Mg Mg2 1 0.2500 0.2500 0.2500 1
Mg Mg3 1 0.7500 0.7500 0.7500 1
] |
mp_20 | mp-1186311 | NdEuHg2 | data_[Nd1Eu1Hg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Eu 1.2000 1.8500 1.1985
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.4749]
_cell_length_b [5.4749]
_cell_length_c [5.4749]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NdEuHg2]
_chemical_formula_sum '[Nd1 Eu1 Hg2]'
_cell_volume [116.0416]
_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_occupancy
[
Nd Nd0 1 0.0000 0.0000 0.0000 1
Eu Eu1 1 0.5000 0.5000 0.5000 1
Hg Hg2 1 0.2500 0.2500 0.2500 1
Hg Hg3 1 0.7500 0.7500 0.7500 1
] |
mp_20 | mp-12544 | Ho3Pd2 | data_[Ho6Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.7695]
_cell_length_b [7.7695]
_cell_length_c [3.9421]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ho3Pd2]
_chemical_formula_sum '[Ho6 Pd4]'
_cell_volume [237.9630]
_cell_formula_units_Z [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
[
Ho Ho0 1 0.8356 0.6644 0.5000 1
Ho Ho1 1 0.3356 0.8356 0.5000 1
Ho Ho2 1 0.1644 0.3356 0.5000 1
Ho Ho3 1 0.6644 0.1644 0.5000 1
Ho Ho4 1 0.5000 0.5000 0.0000 1
Ho Ho5 1 0.0000 0.0000 0.0000 1
Pd Pd6 1 0.1333 0.6333 0.0000 1
Pd Pd7 1 0.6333 0.8667 0.0000 1
Pd Pd8 1 0.3667 0.1333 0.0000 1
Pd Pd9 1 0.8667 0.3667 0.0000 1
] |
mp_20 | mp-1079320 | BaZnAsF | data_[Ba2Zn2As2F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zn 1.6500 1.3500 0.8800
As 2.1800 1.1500 0.6600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.2992]
_cell_length_b [4.2992]
_cell_length_c [9.6217]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BaZnAsF]
_chemical_formula_sum '[Ba2 Zn2 As2 F2]'
_cell_volume [177.8417]
_cell_formula_units_Z [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
[
Ba Ba0 1 0.0000 0.5000 0.8355 1
Ba Ba1 1 0.5000 0.0000 0.1645 1
Zn Zn2 1 0.5000 0.5000 0.5000 1
Zn Zn3 1 0.0000 0.0000 0.5000 1
As As4 1 0.0000 0.5000 0.3434 1
As As5 1 0.5000 0.0000 0.6566 1
F F6 1 0.5000 0.5000 0.0000 1
F F7 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-1147760 | La2Cu(NF)2 | data_[La2Cu1N2F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Cu 1.9000 1.3500 0.8200
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.1288]
_cell_length_b [7.1288]
_cell_length_c [7.1288]
_cell_angle_alpha [147.0568]
_cell_angle_beta [147.0568]
_cell_angle_gamma [47.2796]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [La2Cu(NF)2]
_chemical_formula_sum '[La2 Cu1 N2 F2]'
_cell_volume [106.7247]
_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_occupancy
[
La La0 1 0.3772 0.3772 0.0000 1
La La1 1 0.6228 0.6228 0.0000 1
Cu Cu2 1 0.0000 0.0000 0.0000 1
N N3 1 0.5000 0.0000 0.5000 1
N N4 1 0.0000 0.5000 0.5000 1
F F5 1 0.7500 0.2500 0.5000 1
F F6 1 0.2500 0.7500 0.5000 1
] |
mp_20 | mp-1213285 | Er5CuPb3 | data_[Er10Cu2Pb6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Cu 1.9000 1.3500 0.8200
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [9.1032]
_cell_length_b [9.1032]
_cell_length_c [6.6455]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Er5CuPb3]
_chemical_formula_sum '[Er10 Cu2 Pb6]'
_cell_volume [476.9195]
_cell_formula_units_Z [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
[
Er Er0 1 0.2526 0.0000 0.2500 1
Er Er1 1 0.7474 0.0000 0.7500 1
Er Er2 1 0.0000 0.2526 0.2500 1
Er Er3 1 0.0000 0.7474 0.7500 1
Er Er4 1 0.7474 0.7474 0.2500 1
Er Er5 1 0.2526 0.2526 0.7500 1
Er Er6 1 0.3333 0.6667 0.0000 1
Er Er7 1 0.6667 0.3333 0.0000 1
Er Er8 1 0.6667 0.3333 0.5000 1
Er Er9 1 0.3333 0.6667 0.5000 1
Cu Cu10 1 0.0000 0.0000 0.0000 1
Cu Cu11 1 0.0000 0.0000 0.5000 1
Pb Pb12 1 0.6066 0.0000 0.2500 1
Pb Pb13 1 0.3934 0.0000 0.7500 1
Pb Pb14 1 0.0000 0.6066 0.2500 1
Pb Pb15 1 0.0000 0.3934 0.7500 1
Pb Pb16 1 0.3934 0.3934 0.2500 1
Pb Pb17 1 0.6066 0.6066 0.7500 1
] |
mp_20 | mp-1038829 | MgCd | data_[Mg1Cd1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.2265]
_cell_length_b [3.2265]
_cell_length_c [4.8864]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MgCd]
_chemical_formula_sum '[Mg1 Cd1]'
_cell_volume [44.0547]
_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_occupancy
[
Mg Mg0 1 0.0000 0.0000 0.5000 1
Cd Cd1 1 0.6667 0.3333 0.0000 1
] |
mp_20 | mp-27684 | Tl4O3 | data_[Tl8O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.5596]
_cell_length_b [7.9460]
_cell_length_c [11.3409]
_cell_angle_alpha [70.4677]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Tl4O3]
_chemical_formula_sum '[Tl8 O6]'
_cell_volume [302.3093]
_cell_formula_units_Z [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
[
Tl Tl0 1 0.2500 0.5690 0.6076 1
Tl Tl1 1 0.7500 0.4310 0.3924 1
Tl Tl2 1 0.7500 0.9160 0.3755 1
Tl Tl3 1 0.2500 0.0840 0.6245 1
Tl Tl4 1 0.7500 0.6950 0.8395 1
Tl Tl5 1 0.2500 0.3050 0.1605 1
Tl Tl6 1 0.7500 0.2348 0.8631 1
Tl Tl7 1 0.2500 0.7652 0.1369 1
O O8 1 0.7500 0.7615 0.6002 1
O O9 1 0.2500 0.2384 0.3998 1
O O10 1 0.7500 0.5250 0.1810 1
O O11 1 0.2500 0.4750 0.8190 1
O O12 1 0.7500 0.3619 0.6076 1
O O13 1 0.2500 0.6381 0.3924 1
] |
mp_20 | mp-1102948 | GdNi4B | data_[Gd2Ni8B2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Ni 1.9100 1.3500 0.7400
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.0055]
_cell_length_b [5.0055]
_cell_length_c [6.9699]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [GdNi4B]
_chemical_formula_sum '[Gd2 Ni8 B2]'
_cell_volume [151.2362]
_cell_formula_units_Z [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
[
Gd Gd0 1 0.0000 0.0000 0.0000 1
Gd Gd1 1 0.0000 0.0000 0.5000 1
Ni Ni2 1 0.6667 0.3333 0.0000 1
Ni Ni3 1 0.3333 0.6667 0.0000 1
Ni Ni4 1 0.5000 0.5000 0.7073 1
Ni Ni5 1 0.5000 0.0000 0.7073 1
Ni Ni6 1 0.0000 0.5000 0.7073 1
Ni Ni7 1 0.5000 0.5000 0.2927 1
Ni Ni8 1 0.5000 0.0000 0.2927 1
Ni Ni9 1 0.0000 0.5000 0.2927 1
B B10 1 0.6667 0.3333 0.5000 1
B B11 1 0.3333 0.6667 0.5000 1
] |
mp_20 | mp-973333 | HoLuZn2 | data_[Ho1Lu1Zn2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Lu 1.2700 1.7500 1.0010
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.9841]
_cell_length_b [4.9841]
_cell_length_c [4.9841]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [HoLuZn2]
_chemical_formula_sum '[Ho1 Lu1 Zn2]'
_cell_volume [87.5475]
_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_occupancy
[
Ho Ho0 1 0.0000 0.0000 0.0000 1
Lu Lu1 1 0.5000 0.5000 0.5000 1
Zn Zn2 1 0.7500 0.7500 0.7500 1
Zn Zn3 1 0.2500 0.2500 0.2500 1
] |
mp_20 | mp-18726 | CrNiO4 | data_[Cr2Ni2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.0207]
_cell_length_b [6.2972]
_cell_length_c [5.0207]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.1856]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CrNiO4]
_chemical_formula_sum '[Cr2 Ni2 O8]'
_cell_volume [145.9122]
_cell_formula_units_Z [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
[
Cr Cr0 1 0.6433 0.7500 0.3567 1
Cr Cr1 1 0.3567 0.2500 0.6433 1
Ni Ni2 1 0.0000 0.0000 0.0000 1
Ni Ni3 1 0.0000 0.5000 0.0000 1
O O4 1 0.2723 0.7500 0.2172 1
O O5 1 0.7277 0.2500 0.7828 1
O O6 1 0.2172 0.2500 0.2723 1
O O7 1 0.7828 0.7500 0.7277 1
O O8 1 0.7573 0.9601 0.2427 1
O O9 1 0.2427 0.4601 0.7573 1
O O10 1 0.2427 0.0399 0.7573 1
O O11 1 0.7573 0.5399 0.2427 1
] |
mp_20 | mp-1095627 | ThVB4 | data_[Th2V2B8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
V 1.6300 1.3500 0.7775
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.0878]
_cell_length_b [6.0878]
_cell_length_c [3.6697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [104.3539]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ThVB4]
_chemical_formula_sum '[Th2 V2 B8]'
_cell_volume [131.7592]
_cell_formula_units_Z [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
[
Th Th0 1 0.3018 0.6982 0.0000 1
Th Th1 1 0.6982 0.3018 0.0000 1
V V2 1 0.1624 0.1624 0.0000 1
V V3 1 0.8376 0.8376 0.0000 1
B B4 1 0.3756 0.0674 0.5000 1
B B5 1 0.6244 0.9326 0.5000 1
B B6 1 0.0674 0.3756 0.5000 1
B B7 1 0.9326 0.6244 0.5000 1
B B8 1 0.3673 0.3673 0.5000 1
B B9 1 0.6327 0.6327 0.5000 1
B B10 1 0.0892 0.9108 0.5000 1
B B11 1 0.9108 0.0892 0.5000 1
] |
mp_20 | mp-6459 | CaMg(CO3)2 | data_[Ca1Mg1C2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.0854]
_cell_length_b [6.0854]
_cell_length_c [6.0854]
_cell_angle_alpha [47.1963]
_cell_angle_beta [47.1963]
_cell_angle_gamma [47.1963]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaMg(CO3)2]
_chemical_formula_sum '[Ca1 Mg1 C2 O6]'
_cell_volume [110.9364]
_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_occupancy
[
Ca Ca0 1 0.0000 0.0000 0.0000 1
Mg Mg1 1 0.5000 0.5000 0.5000 1
C C2 1 0.2430 0.2430 0.2430 1
C C3 1 0.7570 0.7570 0.7570 1
O O4 1 0.2775 0.4920 0.9625 1
O O5 1 0.9625 0.2775 0.4920 1
O O6 1 0.4920 0.9625 0.2775 1
O O7 1 0.7225 0.5080 0.0375 1
O O8 1 0.0375 0.7225 0.5080 1
O O9 1 0.5080 0.0375 0.7225 1
] |
mp_20 | mp-569095 | Rb3Bi | data_[Rb6Bi2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.5388]
_cell_length_b [6.5388]
_cell_length_c [11.5924]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Rb3Bi]
_chemical_formula_sum '[Rb6 Bi2]'
_cell_volume [429.2461]
_cell_formula_units_Z [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
[
Rb Rb0 1 0.3333 0.6667 0.9183 1
Rb Rb1 1 0.6667 0.3333 0.4183 1
Rb Rb2 1 0.0000 0.0000 0.2500 1
Rb Rb3 1 0.6667 0.3333 0.0817 1
Rb Rb4 1 0.0000 0.0000 0.7500 1
Rb Rb5 1 0.3333 0.6667 0.5817 1
Bi Bi6 1 0.6667 0.3333 0.7500 1
Bi Bi7 1 0.3333 0.6667 0.2500 1
] |
mp_20 | mp-7029 | SiO2 | data_[Si4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.0844]
_cell_length_b [5.0844]
_cell_length_c [7.0978]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si4 O8]'
_cell_volume [183.4840]
_cell_formula_units_Z [4]
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
[
Si Si0 1 0.2055 0.2055 0.0000 1
Si Si1 1 0.2945 0.7055 0.7500 1
Si Si2 1 0.7055 0.2945 0.2500 1
Si Si3 1 0.7945 0.7945 0.5000 1
O O4 1 0.5942 0.7410 0.6744 1
O O5 1 0.4058 0.2590 0.1744 1
O O6 1 0.7410 0.5942 0.3256 1
O O7 1 0.2410 0.9058 0.9244 1
O O8 1 0.2590 0.4058 0.8256 1
O O9 1 0.0942 0.7590 0.5756 1
O O10 1 0.9058 0.2410 0.0756 1
O O11 1 0.7590 0.0942 0.4244 1
] |
mp_20 | mp-867807 | LiYTl2 | data_[Li1Y1Tl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Y 1.2200 1.8000 1.0400
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.2088]
_cell_length_b [5.2088]
_cell_length_c [5.2088]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiYTl2]
_chemical_formula_sum '[Li1 Y1 Tl2]'
_cell_volume [99.9282]
_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_occupancy
[
Li Li0 1 0.5000 0.5000 0.5000 1
Y Y1 1 0.0000 0.0000 0.0000 1
Tl Tl2 1 0.7500 0.7500 0.7500 1
Tl Tl3 1 0.2500 0.2500 0.2500 1
] |
mp_20 | mp-865170 | GaFeRh2 | data_[Ga1Fe1Rh2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Fe 1.8300 1.4000 0.8525
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.2757]
_cell_length_b [4.2757]
_cell_length_c [4.2757]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [GaFeRh2]
_chemical_formula_sum '[Ga1 Fe1 Rh2]'
_cell_volume [55.2712]
_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_occupancy
[
Ga Ga0 1 0.0000 0.0000 0.0000 1
Fe Fe1 1 0.5000 0.5000 0.5000 1
Rh Rh2 1 0.2500 0.2500 0.2500 1
Rh Rh3 1 0.7500 0.7500 0.7500 1
] |
mp_20 | mp-31471 | K3PbAu5 | data_[K6Pb2Au10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pb 2.3300 1.8000 1.1225
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [11.2835]
_cell_length_b [11.2835]
_cell_length_c [11.2835]
_cell_angle_alpha [150.3647]
_cell_angle_beta [135.0345]
_cell_angle_gamma [54.7796]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K3PbAu5]
_chemical_formula_sum '[K6 Pb2 Au10]'
_cell_volume [498.9823]
_cell_formula_units_Z [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
[
K K0 1 0.1245 0.2500 0.8745 1
K K1 1 0.8755 0.7500 0.1255 1
K K2 1 0.4622 0.5857 0.8765 1
K K3 1 0.2092 0.0857 0.1235 1
K K4 1 0.5378 0.4143 0.1235 1
K K5 1 0.7908 0.9143 0.8765 1
Pb Pb6 1 0.5824 0.2500 0.3324 1
Pb Pb7 1 0.4176 0.7500 0.6676 1
Au Au8 1 0.6815 0.1439 0.5375 1
Au Au9 1 0.3185 0.8561 0.4625 1
Au Au10 1 0.5000 0.0000 0.5000 1
Au Au11 1 0.1064 0.6439 0.4625 1
Au Au12 1 0.1848 0.6848 0.0000 1
Au Au13 1 0.8936 0.3561 0.5375 1
Au Au14 1 0.8152 0.3152 0.0000 1
Au Au15 1 0.1848 0.1848 0.5000 1
Au Au16 1 0.0000 0.5000 0.5000 1
Au Au17 1 0.8152 0.8152 0.5000 1
] |
mp_20 | mp-1208359 | TbSiNi | data_[Tb4Si4Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.1975]
_cell_length_b [6.9410]
_cell_length_c [7.1872]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TbSiNi]
_chemical_formula_sum '[Tb4 Si4 Ni4]'
_cell_volume [209.3961]
_cell_formula_units_Z [4]
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
[
Tb Tb0 1 0.2500 0.4875 0.1957 1
Tb Tb1 1 0.7500 0.5125 0.8043 1
Tb Tb2 1 0.7500 0.0125 0.6957 1
Tb Tb3 1 0.2500 0.9875 0.3043 1
Si Si4 1 0.2500 0.8036 0.9035 1
Si Si5 1 0.7500 0.1964 0.0965 1
Si Si6 1 0.7500 0.6964 0.4035 1
Si Si7 1 0.2500 0.3036 0.5965 1
Ni Ni8 1 0.2500 0.6592 0.5754 1
Ni Ni9 1 0.7500 0.3408 0.4246 1
Ni Ni10 1 0.7500 0.8408 0.0754 1
Ni Ni11 1 0.2500 0.1592 0.9246 1
] |
mp_20 | mp-1113402 | CsRb2ScCl6 | data_[Cs1Rb2Sc1Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Rb 0.8200 2.3500 1.6600
Sc 1.3600 1.6000 0.8850
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [8.1194]
_cell_length_b [8.1194]
_cell_length_c [8.1194]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CsRb2ScCl6]
_chemical_formula_sum '[Cs1 Rb2 Sc1 Cl6]'
_cell_volume [378.4878]
_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_occupancy
[
Cs Cs0 1 0.5000 0.5000 0.5000 1
Rb Rb1 1 0.7500 0.7500 0.7500 1
Rb Rb2 1 0.2500 0.2500 0.2500 1
Sc Sc3 1 0.0000 0.0000 0.0000 1
Cl Cl4 1 0.7825 0.2175 0.2175 1
Cl Cl5 1 0.2175 0.2175 0.7825 1
Cl Cl6 1 0.2175 0.7825 0.7825 1
Cl Cl7 1 0.2175 0.7825 0.2175 1
Cl Cl8 1 0.7825 0.2175 0.7825 1
Cl Cl9 1 0.7825 0.7825 0.2175 1
] |
mp_20 | mp-1025024 | LuB2Rh3 | data_[Lu1B2Rh3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
B 2.0400 0.8500 0.4100
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.4038]
_cell_length_b [5.4038]
_cell_length_c [3.1188]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LuB2Rh3]
_chemical_formula_sum '[Lu1 B2 Rh3]'
_cell_volume [78.8714]
_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_occupancy
[
Lu Lu0 1 0.0000 0.0000 0.5000 1
B B1 1 0.6667 0.3333 0.5000 1
B B2 1 0.3333 0.6667 0.5000 1
Rh Rh3 1 0.0000 0.5000 0.0000 1
Rh Rh4 1 0.5000 0.5000 0.0000 1
Rh Rh5 1 0.5000 0.0000 0.0000 1
] |
mp_20 | mp-1303315 | Mg2VWO6 | data_[Mg4V2W2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
V 1.6300 1.3500 0.7775
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.2053]
_cell_length_b [5.5514]
_cell_length_c [9.0344]
_cell_angle_alpha [74.6271]
_cell_angle_beta [90.9514]
_cell_angle_gamma [62.5862]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mg2VWO6]
_chemical_formula_sum '[Mg4 V2 W2 O12]'
_cell_volume [220.5045]
_cell_formula_units_Z [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
[
Mg Mg0 1 0.6757 0.6427 0.8853 1
Mg Mg1 1 0.1758 0.6427 0.3853 1
Mg Mg2 1 0.9348 0.1411 0.6332 1
Mg Mg3 1 0.4350 0.1412 0.1332 1
V V4 1 0.7388 0.5177 0.2388 1
V V5 1 0.2388 0.5178 0.7388 1
W W6 1 0.9869 0.0237 0.9877 1
W W7 1 0.4869 0.0237 0.4877 1
O O8 1 0.4883 0.2964 0.5933 1
O O9 1 0.9885 0.2964 0.0932 1
O O10 1 0.9605 0.8107 0.8560 1
O O11 1 0.4607 0.8107 0.3558 1
O O12 1 0.3974 0.8096 0.6802 1
O O13 1 0.8975 0.8094 0.1802 1
O O14 1 0.4305 0.8064 0.0445 1
O O15 1 0.9304 0.8063 0.5445 1
O O16 1 0.0444 0.3078 0.4318 1
O O17 1 0.5444 0.3077 0.9318 1
O O18 1 0.0126 0.3085 0.7933 1
O O19 1 0.5126 0.3085 0.2933 1
] |
mp_20 | mp-22115 | TbSbRh | data_[Tb4Sb4Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Sb 2.0500 1.4500 0.8300
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.5745]
_cell_length_b [7.2018]
_cell_length_c [7.8818]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TbSbRh]
_chemical_formula_sum '[Tb4 Sb4 Rh4]'
_cell_volume [259.6631]
_cell_formula_units_Z [4]
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
[
Tb Tb0 1 0.2500 0.5081 0.2023 1
Tb Tb1 1 0.7500 0.4919 0.7977 1
Tb Tb2 1 0.2500 0.0081 0.2977 1
Tb Tb3 1 0.7500 0.9919 0.7023 1
Sb Sb4 1 0.2500 0.1955 0.9084 1
Sb Sb5 1 0.7500 0.3045 0.4084 1
Sb Sb6 1 0.2500 0.6955 0.5916 1
Sb Sb7 1 0.7500 0.8045 0.0916 1
Rh Rh8 1 0.7500 0.1944 0.0819 1
Rh Rh9 1 0.2500 0.3056 0.5819 1
Rh Rh10 1 0.7500 0.6944 0.4181 1
Rh Rh11 1 0.2500 0.8056 0.9181 1
] |
mp_20 | mp-569927 | ErZn5 | data_[Er1Zn5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.2764]
_cell_length_b [5.2764]
_cell_length_c [4.2325]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ErZn5]
_chemical_formula_sum '[Er1 Zn5]'
_cell_volume [102.0468]
_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_occupancy
[
Er Er0 1 0.0000 0.0000 0.0000 1
Zn Zn1 1 0.5000 0.0000 0.5000 1
Zn Zn2 1 0.0000 0.5000 0.5000 1
Zn Zn3 1 0.6667 0.3333 0.0000 1
Zn Zn4 1 0.5000 0.5000 0.5000 1
Zn Zn5 1 0.3333 0.6667 0.0000 1
] |
mp_20 | mp-625147 | GdHO2 | data_[Gd2H2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.7455]
_cell_length_b [4.3910]
_cell_length_c [6.1324]
_cell_angle_alpha [70.7187]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [GdHO2]
_chemical_formula_sum '[Gd2 H2 O4]'
_cell_volume [95.1976]
_cell_formula_units_Z [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
[
Gd Gd0 1 0.2500 0.6645 0.1881 1
Gd Gd1 1 0.7500 0.3355 0.8119 1
H H2 1 0.2500 0.0222 0.5873 1
H H3 1 0.7500 0.9778 0.4127 1
O O4 1 0.2500 0.2347 0.0492 1
O O5 1 0.7500 0.7653 0.9508 1
O O6 1 0.2500 0.2513 0.5652 1
O O7 1 0.7500 0.7487 0.4348 1
] |
mp_20 | mp-1224792 | GaAgSe2 | data_[Ga1Ag1Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.0377]
_cell_length_b [4.0377]
_cell_length_c [6.3369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [GaAgSe2]
_chemical_formula_sum '[Ga1 Ag1 Se2]'
_cell_volume [103.3117]
_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_occupancy
[
Ga Ga0 1 0.5000 0.5000 0.5000 1
Ag Ag1 1 0.0000 0.0000 0.0000 1
Se Se2 1 0.0000 0.5000 0.2720 1
Se Se3 1 0.5000 0.0000 0.7280 1
] |
mp_20 | mp-1246770 | Mg(VS2)4 | data_[Mg1V4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
V 1.6300 1.3500 0.7775
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.9848]
_cell_length_b [6.9853]
_cell_length_c [6.9841]
_cell_angle_alpha [59.9871]
_cell_angle_beta [60.0265]
_cell_angle_gamma [60.0095]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mg(VS2)4]
_chemical_formula_sum '[Mg1 V4 S8]'
_cell_volume [240.9968]
_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_occupancy
[
Mg Mg0 1 0.1248 0.1251 0.1251 1
V V1 1 0.5148 0.5146 0.5147 1
V V2 1 0.5148 0.5147 0.9558 1
V V3 1 0.9559 0.5146 0.5147 1
V V4 1 0.5148 0.9558 0.5148 1
S S5 1 0.7506 0.7505 0.7506 1
S S6 1 0.2649 0.2647 0.7057 1
S S7 1 0.2648 0.7057 0.2646 1
S S8 1 0.7056 0.2648 0.2648 1
S S9 1 0.7505 0.2483 0.7508 1
S S10 1 0.2486 0.7505 0.7503 1
S S11 1 0.2647 0.2649 0.2647 1
S S12 1 0.7503 0.7507 0.2484 1
] |
mp_20 | mp-1030353 | Te3MoWS | data_[Te6Mo2W2S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.4514]
_cell_length_b [3.4514]
_cell_length_c [39.3943]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Te3MoWS]
_chemical_formula_sum '[Te6 Mo2 W2 S2]'
_cell_volume [406.3972]
_cell_formula_units_Z [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
[
Te Te0 1 0.0000 0.0000 0.3288 1
Te Te1 1 0.3333 0.6667 0.0469 1
Te Te2 1 0.3333 0.6667 0.4224 1
Te Te3 1 0.3333 0.6667 0.1409 1
Te Te4 1 0.3333 0.6667 0.5170 1
Te Te5 1 0.0000 0.0000 0.2348 1
Mo Mo6 1 0.0000 0.0000 0.0939 1
Mo Mo7 1 0.3333 0.6667 0.2817 1
W W8 1 0.0000 0.0000 0.4697 1
W W9 1 0.3333 0.6667 0.6575 1
S S10 1 0.0000 0.0000 0.6955 1
S S11 1 0.0000 0.0000 0.6196 1
] |
mp_20 | mp-1222481 | LiCe(MoO4)2 | data_[Li1Ce1Mo2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ce 1.1200 1.8500 1.0800
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.8558]
_cell_length_b [6.8558]
_cell_length_c [6.8558]
_cell_angle_alpha [134.4235]
_cell_angle_beta [134.4235]
_cell_angle_gamma [66.4273]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiCe(MoO4)2]
_chemical_formula_sum '[Li1 Ce1 Mo2 O8]'
_cell_volume [161.7784]
_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_occupancy
[
Li Li0 1 0.7500 0.2500 0.5000 1
Ce Ce1 1 0.5000 0.5000 0.0000 1
Mo Mo2 1 0.2500 0.7500 0.5000 1
Mo Mo3 1 0.0000 0.0000 0.0000 1
O O4 1 0.4054 0.5165 0.5963 1
O O5 1 0.9202 0.8091 0.4037 1
O O6 1 0.0691 0.1652 0.4015 1
O O7 1 0.7637 0.6676 0.5985 1
O O8 1 0.8348 0.2363 0.9039 1
O O9 1 0.3324 0.9309 0.0961 1
O O10 1 0.1909 0.5946 0.1111 1
O O11 1 0.4835 0.0798 0.8889 1
] |
mp_20 | mp-27381 | CsSnI3 | data_[Cs4Sn4I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sn 1.9600 1.4500 0.8300
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.8323]
_cell_length_b [10.7650]
_cell_length_c [18.1473]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CsSnI3]
_chemical_formula_sum '[Cs4 Sn4 I12]'
_cell_volume [944.0164]
_cell_formula_units_Z [4]
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
[
Cs Cs0 1 0.2500 0.5835 0.1702 1
Cs Cs1 1 0.7500 0.4165 0.8298 1
Cs Cs2 1 0.2500 0.0835 0.3298 1
Cs Cs3 1 0.7500 0.9165 0.6702 1
Sn Sn4 1 0.2500 0.8419 0.9390 1
Sn Sn5 1 0.7500 0.1581 0.0610 1
Sn Sn6 1 0.2500 0.3419 0.5610 1
Sn Sn7 1 0.7500 0.6581 0.4390 1
I I8 1 0.7500 0.5261 0.6119 1
I I9 1 0.2500 0.4739 0.3881 1
I I10 1 0.7500 0.0261 0.8881 1
I I11 1 0.2500 0.9739 0.1119 1
I I12 1 0.7500 0.7932 0.2919 1
I I13 1 0.2500 0.2068 0.7081 1
I I14 1 0.7500 0.2932 0.2081 1
I I15 1 0.2500 0.7068 0.7919 1
I I16 1 0.7500 0.6685 0.9989 1
I I17 1 0.2500 0.3315 0.0011 1
I I18 1 0.7500 0.1685 0.5011 1
I I19 1 0.2500 0.8315 0.4989 1
] |
mp_20 | mp-1218261 | SrHoMn2O6 | data_[Sr2Ho2Mn4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ho 1.2300 1.7500 1.0410
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.4477]
_cell_length_b [5.5779]
_cell_length_c [7.6615]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SrHoMn2O6]
_chemical_formula_sum '[Sr2 Ho2 Mn4 O12]'
_cell_volume [232.8091]
_cell_formula_units_Z [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
[
Sr Sr0 1 0.5036 0.2777 0.5000 1
Sr Sr1 1 0.0036 0.7223 0.0000 1
Ho Ho2 1 0.9832 0.8116 0.5000 1
Ho Ho3 1 0.4832 0.1884 0.0000 1
Mn Mn4 1 0.9996 0.2563 0.7509 1
Mn Mn5 1 0.4996 0.7437 0.2509 1
Mn Mn6 1 0.9996 0.2563 0.2491 1
Mn Mn7 1 0.4996 0.7437 0.7491 1
O O8 1 0.2259 0.9779 0.7863 1
O O9 1 0.3035 0.4494 0.2006 1
O O10 1 0.8035 0.5506 0.2994 1
O O11 1 0.7259 0.0221 0.7137 1
O O12 1 0.8035 0.5506 0.7006 1
O O13 1 0.7259 0.0221 0.2863 1
O O14 1 0.2259 0.9779 0.2137 1
O O15 1 0.3035 0.4494 0.7994 1
O O16 1 0.0574 0.2179 0.5000 1
O O17 1 0.3980 0.7364 0.5000 1
O O18 1 0.8980 0.2636 0.0000 1
O O19 1 0.5574 0.7821 0.0000 1
] |
mp_20 | mp-28056 | P2Rh3 | data_[P2Rh3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.3659]
_cell_length_b [3.3659]
_cell_length_c [6.2857]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [P2Rh3]
_chemical_formula_sum '[P2 Rh3]'
_cell_volume [71.2113]
_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_occupancy
[
P P0 1 0.5000 0.0000 0.2556 1
P P1 1 0.0000 0.5000 0.7444 1
Rh Rh2 1 0.0000 0.0000 0.0000 1
Rh Rh3 1 0.5000 0.0000 0.6317 1
Rh Rh4 1 0.0000 0.5000 0.3683 1
] |
mp_20 | mp-865841 | YbPaPt2 | data_[Yb1Pa1Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Pa 1.5000 1.8000 1.0400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.9247]
_cell_length_b [4.9247]
_cell_length_c [4.9247]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [YbPaPt2]
_chemical_formula_sum '[Yb1 Pa1 Pt2]'
_cell_volume [84.4569]
_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_occupancy
[
Yb Yb0 1 0.0000 0.0000 0.0000 1
Pa Pa1 1 0.5000 0.5000 0.5000 1
Pt Pt2 1 0.2500 0.2500 0.2500 1
Pt Pt3 1 0.7500 0.7500 0.7500 1
] |
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