Database
stringclasses 1
value | Material ID
stringlengths 4
10
| Reduced Formula
stringlengths 1
18
| CIF
stringlengths 763
1.78k
|
|---|---|---|---|
MP-20 | mp-977422 | NpCdAu2 | data_[Np4Cd4Au8]
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 [Fm-3m]
_cell_length_a [7.0882]
_cell_length_b [7.0882]
_cell_length_c [7.0882]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NpCdAu2]
_chemical_formula_sum '[Np4 Cd4 Au8]'
_cell_volume [356.1237]
_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
[
Np Np0 4 0.0000 0.0000 0.0000 1.0
Cd Cd1 4 0.0000 0.0000 0.5000 1.0
Au Au2 8 0.2500 0.2500 0.2500 1.0
] |
MP-20 | mp-1176726 | LiFe3O4 | data_[Li4Fe12O16]
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 [C2/c]
_cell_length_a [8.6903]
_cell_length_b [8.3661]
_cell_length_c [6.1115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.4493]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiFe3O4]
_chemical_formula_sum '[Li4 Fe12 O16]'
_cell_volume [317.1900]
_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
[
Li Li0 4 0.2500 0.2500 0.0000 1.0
Fe Fe1 4 0.0000 0.0000 0.0000 1.0
Fe Fe2 4 0.0000 0.5000 0.0000 1.0
Fe Fe3 4 0.2500 0.2500 0.5000 1.0
O O4 8 0.0094 0.2515 0.5024 1.0
O O5 8 0.2284 0.4938 0.9794 1.0
] |
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 [Pnma]
_cell_length_a [8.9646]
_cell_length_b [4.3312]
_cell_length_c [11.5404]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_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 4 0.0970 0.7500 0.6771 1.0
Bi Bi1 4 0.1004 0.7500 0.0895 1.0
Bi Bi2 4 0.1971 0.7500 0.3866 1.0
Rh Rh3 4 0.1020 0.2500 0.5196 1.0
] |
MP-20 | mp-1291742 | Li3Mn4O8 | data_[Li6Mn8O16]
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 [Cm]
_cell_length_a [10.7623]
_cell_length_b [5.7465]
_cell_length_c [5.3143]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.1141]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li3Mn4O8]
_chemical_formula_sum '[Li6 Mn8 O16]'
_cell_volume [302.2832]
_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 4 0.4996 0.2519 0.4986 1.0
Li Li1 2 0.2463 0.0000 0.5133 1.0
Mn Mn2 4 0.2505 0.2524 0.0004 1.0
Mn Mn3 2 0.0034 0.5000 0.0085 1.0
Mn Mn4 2 0.4964 0.5000 0.9885 1.0
O O5 4 0.1083 0.2443 0.2247 1.0
O O6 4 0.3927 0.2364 0.7709 1.0
O O7 2 0.1200 0.5000 0.8029 1.0
O O8 2 0.1417 0.0000 0.7705 1.0
O O9 2 0.3635 0.5000 0.2133 1.0
O O10 2 0.3795 0.0000 0.2096 1.0
] |
MP-20 | mp-574653 | Cs2LiIr(CN)6 | data_[Cs8Li4Ir4C24N24]
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 [Fm-3m]
_cell_length_a [10.8597]
_cell_length_b [10.8597]
_cell_length_c [10.8597]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2LiIr(CN)6]
_chemical_formula_sum '[Cs8 Li4 Ir4 C24 N24]'
_cell_volume [1280.7087]
_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 8 0.2500 0.2500 0.2500 1.0
Li Li1 4 0.0000 0.0000 0.5000 1.0
Ir Ir2 4 0.0000 0.0000 0.0000 1.0
C C3 24 0.0000 0.0000 0.1862 1.0
N N4 24 0.0000 0.0000 0.2943 1.0
] |
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 [P4/nmm]
_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 [129]
_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 2 0.0000 0.5000 0.8120 1.0
H H1 8 0.0000 0.1793 0.3728 1.0
H H2 2 0.0000 0.5000 0.5101 1.0
Br Br3 2 0.0000 0.5000 0.0947 1.0
O O4 4 0.0000 0.0000 0.3233 1.0
O O5 2 0.0000 0.5000 0.4283 1.0
] |
MP-20 | mp-1205481 | Pr3(TaN3)2 | data_[Pr6Ta4N12]
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 [I4/mmm]
_cell_length_a [4.0656]
_cell_length_b [4.0656]
_cell_length_c [20.0599]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Pr3(TaN3)2]
_chemical_formula_sum '[Pr6 Ta4 N12]'
_cell_volume [331.5709]
_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
[
Pr Pr0 4 0.0000 0.0000 0.1805 1.0
Pr Pr1 2 0.0000 0.0000 0.0000 1.0
Ta Ta2 4 0.0000 0.0000 0.3996 1.0
N N3 8 0.0000 0.5000 0.0847 1.0
N N4 4 0.0000 0.0000 0.3019 1.0
] |
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 [P1]
_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 1.0
Pb Pb1 1 0.1703 0.6736 0.0445 1.0
Pb Pb2 1 0.9815 0.0974 0.0221 1.0
Cl Cl3 1 0.0024 0.8954 0.2575 1.0
Cl Cl4 1 0.1817 0.4668 0.2724 1.0
Cl Cl5 1 0.4933 0.0594 0.0543 1.0
Cl Cl6 1 0.7990 0.6997 0.8256 1.0
Cl Cl7 1 0.9539 0.2896 0.8033 1.0
] |
MP-20 | mp-1094574 | LiMg2 | data_[Li4Mg8]
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 [Cmcm]
_cell_length_a [3.0955]
_cell_length_b [16.5120]
_cell_length_c [5.1356]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [LiMg2]
_chemical_formula_sum '[Li4 Mg8]'
_cell_volume [262.4926]
_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
[
Li Li0 4 0.0000 0.2789 0.7500 1.0
Mg Mg1 4 0.0000 0.0569 0.2500 1.0
Mg Mg2 4 0.0000 0.3866 0.2500 1.0
] |
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 [P4/nmm]
_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 [129]
_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 2 0.0000 0.5000 0.6475 1.0
Ba Ba1 2 0.0000 0.5000 0.9052 1.0
In In2 2 0.0000 0.5000 0.2134 1.0
Cl Cl3 2 0.0000 0.5000 0.4256 1.0
O O4 4 0.0000 0.0000 0.2381 1.0
O O5 2 0.0000 0.5000 0.0747 1.0
] |
MP-20 | mp-27691 | K2PtBr6 | data_[K8Pt4Br24]
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 [Fm-3m]
_cell_length_a [10.5710]
_cell_length_b [10.5710]
_cell_length_c [10.5710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2PtBr6]
_chemical_formula_sum '[K8 Pt4 Br24]'
_cell_volume [1181.2788]
_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
[
K K0 8 0.2500 0.2500 0.2500 1.0
Pt Pt1 4 0.0000 0.0000 0.0000 1.0
Br Br2 24 0.0000 0.0000 0.2369 1.0
] |
MP-20 | mp-20579 | DyCoSn2 | data_[Dy4Co4Sn8]
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 [Cmcm]
_cell_length_a [4.3462]
_cell_length_b [18.5558]
_cell_length_c [4.4268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [DyCoSn2]
_chemical_formula_sum '[Dy4 Co4 Sn8]'
_cell_volume [357.0077]
_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
[
Dy Dy0 4 0.0000 0.1157 0.2500 1.0
Co Co1 4 0.0000 0.3217 0.2500 1.0
Sn Sn2 4 0.0000 0.2512 0.7500 1.0
Sn Sn3 4 0.0000 0.4521 0.2500 1.0
] |
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 [P3m1]
_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 [156]
_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 1.0
Te Te1 1 0.6667 0.3333 0.2481 1.0
Se Se2 1 0.3333 0.6667 0.7701 1.0
] |
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 [P4/mmm]
_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 [123]
_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 2 0.0000 0.5000 0.0000 1.0
Br Br1 1 0.0000 0.0000 0.5000 1.0
Cl Cl2 1 0.5000 0.5000 0.5000 1.0
] |
MP-20 | mp-1189339 | Ba2InSbSe5 | data_[Ba8In4Sb4Se20]
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 [Cmc2_1]
_cell_length_a [4.3490]
_cell_length_b [19.3816]
_cell_length_c [13.3821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2InSbSe5]
_chemical_formula_sum '[Ba8 In4 Sb4 Se20]'
_cell_volume [1127.9930]
_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
[
Ba Ba0 4 0.0000 0.1140 0.1869 1.0
Ba Ba1 4 0.0000 0.1281 0.8082 1.0
In In2 4 0.0000 0.4384 0.9476 1.0
Sb Sb3 4 0.0000 0.2187 0.5225 1.0
Se Se4 4 0.0000 0.0457 0.5590 1.0
Se Se5 4 0.0000 0.2825 0.1633 1.0
Se Se6 4 0.0000 0.3100 0.8699 1.0
Se Se7 4 0.0000 0.3550 0.5003 1.0
Se Se8 4 0.0000 0.4980 0.2770 1.0
] |
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 [P2/c]
_cell_length_a [5.2352]
_cell_length_b [5.6071]
_cell_length_c [5.4279]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.8037]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_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 2 0.0000 0.2345 0.7500 1.0
Ta Ta1 2 0.5000 0.3113 0.2500 1.0
O O2 4 0.2535 0.0911 0.1072 1.0
O O3 4 0.2727 0.4368 0.4931 1.0
] |
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 [Pm-3m]
_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 [221]
_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 3 0.0000 0.5000 0.5000 1.0
Mg Mg1 1 0.0000 0.0000 0.0000 1.0
] |
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 [Pm-3m]
_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 [221]
_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 3 0.0000 0.0000 0.5000 1.0
Rh Rh1 1 0.5000 0.5000 0.5000 1.0
] |
MP-20 | mp-1183552 | CaPmAg2 | data_[Ca4Pm4Ag8]
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 [Fm-3m]
_cell_length_a [7.4313]
_cell_length_b [7.4313]
_cell_length_c [7.4313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CaPmAg2]
_chemical_formula_sum '[Ca4 Pm4 Ag8]'
_cell_volume [410.3841]
_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
[
Ca Ca0 4 0.0000 0.0000 0.5000 1.0
Pm Pm1 4 0.0000 0.0000 0.0000 1.0
Ag Ag2 8 0.2500 0.2500 0.2500 1.0
] |
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 [Pm-3n]
_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 [223]
_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 2 0.0000 0.0000 0.0000 1.0
Pd Pd1 6 0.0000 0.5000 0.2500 1.0
S S2 8 0.2500 0.2500 0.2500 1.0
] |
MP-20 | mp-1094625 | Mg2Ga | data_[Mg12Ga6]
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 [R32]
_cell_length_a [5.4330]
_cell_length_b [5.4330]
_cell_length_c [14.5524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [Mg2Ga]
_chemical_formula_sum '[Mg12 Ga6]'
_cell_volume [372.0044]
_cell_formula_units_Z [6]
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 9 0.0000 0.6697 0.0000 1.0
Mg Mg1 3 0.0000 0.0000 0.5000 1.0
Ga Ga2 6 0.0000 0.0000 0.1653 1.0
] |
MP-20 | mp-1215551 | YbZnGa | data_[Yb4Zn4Ga4]
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 [C2/m]
_cell_length_a [10.4525]
_cell_length_b [4.5127]
_cell_length_c [7.1912]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.7319]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [YbZnGa]
_chemical_formula_sum '[Yb4 Zn4 Ga4]'
_cell_volume [249.1552]
_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 4 0.0359 0.5000 0.2886 1.0
Zn Zn1 4 0.1654 0.0000 0.7140 1.0
Ga Ga2 4 0.1649 0.0000 0.1170 1.0
] |
MP-20 | mp-1105197 | Cs2PaF7 | data_[Cs8Pa4F28]
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 [C2/c]
_cell_length_a [14.6550]
_cell_length_b [7.4024]
_cell_length_c [8.4934]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.5850]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs2PaF7]
_chemical_formula_sum '[Cs8 Pa4 F28]'
_cell_volume [776.3540]
_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 8 0.1699 0.0126 0.1186 1.0
Pa Pa1 4 0.0000 0.4681 0.2500 1.0
F F2 8 0.0683 0.3778 0.0784 1.0
F F3 8 0.1037 0.2999 0.7874 1.0
F F4 8 0.1620 0.3835 0.4710 1.0
F F5 4 0.0000 0.1669 0.2500 1.0
] |
MP-20 | mp-20910 | LaGe3Ir | data_[La2Ge6Ir2]
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 [I4mm]
_cell_length_a [4.4760]
_cell_length_b [4.4760]
_cell_length_c [10.1868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [LaGe3Ir]
_chemical_formula_sum '[La2 Ge6 Ir2]'
_cell_volume [204.0919]
_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
[
La La0 2 0.0000 0.0000 0.4206 1.0
Ge Ge1 4 0.0000 0.5000 0.1576 1.0
Ge Ge2 2 0.0000 0.0000 0.9995 1.0
Ir Ir3 2 0.0000 0.0000 0.7617 1.0
] |
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-3m1]
_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 [164]
_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 2 0.3333 0.6667 0.7102 1.0
Au Au1 1 0.0000 0.0000 0.0000 1.0
] |
MP-20 | mp-1206992 | LuBiPt | data_[Lu4Bi4Pt4]
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 [F-43m]
_cell_length_a [6.6672]
_cell_length_b [6.6672]
_cell_length_c [6.6672]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LuBiPt]
_chemical_formula_sum '[Lu4 Bi4 Pt4]'
_cell_volume [296.3687]
_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
[
Lu Lu0 4 0.0000 0.0000 0.5000 1.0
Bi Bi1 4 0.0000 0.0000 0.0000 1.0
Pt Pt2 4 0.2500 0.2500 0.7500 1.0
] |
MP-20 | mp-11243 | ErAu | data_[Er4Au4]
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 [Cmcm]
_cell_length_a [3.7028]
_cell_length_b [10.8960]
_cell_length_c [4.6613]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ErAu]
_chemical_formula_sum '[Er4 Au4]'
_cell_volume [188.0654]
_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 4 0.0000 0.1389 0.2500 1.0
Au Au1 4 0.0000 0.4109 0.2500 1.0
] |
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 [P2_1]
_cell_length_a [4.7990]
_cell_length_b [8.8052]
_cell_length_c [5.0560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3762]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_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 2 0.1862 0.8818 0.3550 1.0
Zn Zn1 2 0.3199 0.1335 0.8600 1.0
H H2 2 0.0054 0.4137 0.1790 1.0
H H3 2 0.2137 0.6048 0.3618 1.0
H H4 2 0.2780 0.4091 0.8726 1.0
H H5 2 0.4807 0.5975 0.6728 1.0
O O6 2 0.0622 0.9857 0.6807 1.0
O O7 2 0.1261 0.3320 0.9003 1.0
O O8 2 0.3686 0.6801 0.3920 1.0
O O9 2 0.4505 0.0275 0.1831 1.0
] |
MP-20 | mp-12492 | CsLuCdTe3 | data_[Cs4Lu4Cd4Te12]
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 [Cmcm]
_cell_length_a [4.4968]
_cell_length_b [17.3751]
_cell_length_c [11.7856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsLuCdTe3]
_chemical_formula_sum '[Cs4 Lu4 Cd4 Te12]'
_cell_volume [920.8413]
_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 4 0.0000 0.2492 0.2500 1.0
Lu Lu1 4 0.0000 0.0000 0.0000 1.0
Cd Cd2 4 0.0000 0.4610 0.7500 1.0
Te Te3 8 0.0000 0.3816 0.5423 1.0
Te Te4 4 0.0000 0.0638 0.7500 1.0
] |
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 [Pna2_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 [33]
_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 4 0.0922 0.6215 0.9956 1.0
Cr Cr1 4 0.0743 0.1281 0.0034 1.0
N N2 4 0.0597 0.1055 0.3624 1.0
N N3 4 0.1058 0.6441 0.4086 1.0
] |
MP-20 | mp-1079113 | Ba2SrUO6 | data_[Ba6Sr3U3O18]
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 [R-3]
_cell_length_a [6.3945]
_cell_length_b [6.3945]
_cell_length_c [15.2307]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ba2SrUO6]
_chemical_formula_sum '[Ba6 Sr3 U3 O18]'
_cell_volume [539.3440]
_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
[
Ba Ba0 6 0.0000 0.0000 0.2534 1.0
Sr Sr1 3 0.0000 0.0000 0.0000 1.0
U U2 3 -0.0000 0.0000 0.5000 1.0
O O3 18 0.0335 0.4409 0.2452 1.0
] |
MP-20 | mp-1101675 | NiPtO2 | data_[Ni3Pt3O6]
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 [R-3m]
_cell_length_a [2.9232]
_cell_length_b [2.9232]
_cell_length_c [18.2403]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NiPtO2]
_chemical_formula_sum '[Ni3 Pt3 O6]'
_cell_volume [134.9874]
_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
[
Ni Ni0 3 -0.0000 -0.0000 0.5000 1.0
Pt Pt1 3 0.0000 0.0000 0.0000 1.0
O O2 6 0.0000 0.0000 0.1075 1.0
] |
MP-20 | mp-1184088 | Er2TlIn | data_[Er8Tl4In4]
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 [Fm-3m]
_cell_length_a [7.4991]
_cell_length_b [7.4991]
_cell_length_c [7.4991]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Er2TlIn]
_chemical_formula_sum '[Er8 Tl4 In4]'
_cell_volume [421.7258]
_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 8 0.2500 0.2500 0.2500 1.0
Tl Tl1 4 0.0000 0.0000 0.0000 1.0
In In2 4 0.0000 0.0000 0.5000 1.0
] |
MP-20 | mp-505569 | CeH2 | data_[Ce4H8]
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 [Fm-3m]
_cell_length_a [5.4564]
_cell_length_b [5.4564]
_cell_length_c [5.4564]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CeH2]
_chemical_formula_sum '[Ce4 H8]'
_cell_volume [162.4473]
_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
[
Ce Ce0 4 0.0000 0.0000 0.0000 1.0
H H1 8 0.2500 0.2500 0.2500 1.0
] |
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 [P3m1]
_cell_length_a [4.2250]
_cell_length_b [4.2250]
_cell_length_c [6.9253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [ZnCdSe2]
_chemical_formula_sum '[Zn1 Cd1 Se2]'
_cell_volume [107.0578]
_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 1.0
Cd Cd1 1 0.3333 0.6667 0.4971 1.0
Se Se2 1 0.3333 0.6667 0.1085 1.0
Se Se3 1 0.6667 0.3333 0.6422 1.0
] |
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 [P2/c]
_cell_length_a [7.6913]
_cell_length_b [6.0173]
_cell_length_c [12.4779]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.8325]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_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 2 0.0000 0.0000 0.0000 1.0
K K1 2 0.0000 0.4784 0.7500 1.0
Ag Ag2 4 0.4991 0.2500 0.5319 1.0
Sn Sn3 2 0.5000 0.2492 0.2500 1.0
Se Se4 4 0.2667 0.4702 0.0736 1.0
Se Se5 4 0.2668 0.0309 0.3114 1.0
] |
MP-20 | mp-472 | UAl2 | data_[U8Al16]
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 [Fd-3m]
_cell_length_a [7.7209]
_cell_length_b [7.7209]
_cell_length_c [7.7209]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [UAl2]
_chemical_formula_sum '[U8 Al16]'
_cell_volume [460.2524]
_cell_formula_units_Z [8]
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 8 0.0000 0.0000 0.0000 1.0
Al Al1 16 0.1250 0.1250 0.6250 1.0
] |
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-62m]
_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 [189]
_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 3 0.0000 0.5937 0.0000 1.0
Sn Sn1 3 0.0000 0.2602 0.5000 1.0
Pt Pt2 2 0.3333 0.6667 0.5000 1.0
Pt Pt3 1 0.0000 0.0000 0.0000 1.0
] |
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 [P6/mmm]
_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 [191]
_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 1.0
B B1 2 0.3333 0.6667 0.0000 1.0
Rh Rh2 3 0.0000 0.5000 0.5000 1.0
] |
MP-20 | mp-27624 | CaV2O6 | data_[Ca2V4O12]
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 [C2/m]
_cell_length_a [10.4762]
_cell_length_b [3.6981]
_cell_length_c [7.2670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7883]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaV2O6]
_chemical_formula_sum '[Ca2 V4 O12]'
_cell_volume [274.5566]
_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
[
Ca Ca0 2 0.0000 0.0000 0.0000 1.0
V V1 4 0.2413 0.0000 0.6724 1.0
O O2 4 0.1005 0.0000 0.7413 1.0
O O3 4 0.1321 0.5000 0.1327 1.0
O O4 4 0.2444 0.0000 0.3967 1.0
] |
MP-20 | mp-1223568 | KCe(MoO4)2 | data_[K2Ce2Mo4O16]
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 [I-4]
_cell_length_a [5.4618]
_cell_length_b [5.4618]
_cell_length_c [12.2362]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [KCe(MoO4)2]
_chemical_formula_sum '[K2 Ce2 Mo4 O16]'
_cell_volume [365.0261]
_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 2 0.0000 0.5000 0.2500 1.0
Ce Ce1 2 0.0000 0.0000 0.5000 1.0
Mo Mo2 2 0.0000 0.0000 0.0000 1.0
Mo Mo3 2 0.0000 0.5000 0.7500 1.0
O O4 8 0.1205 0.7405 0.6637 1.0
O O5 8 0.1517 0.2423 0.0743 1.0
] |
MP-20 | mp-2582 | TiSi2 | data_[Ti8Si16]
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 [Fddd]
_cell_length_a [4.8085]
_cell_length_b [8.2605]
_cell_length_c [8.5672]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [TiSi2]
_chemical_formula_sum '[Ti8 Si16]'
_cell_volume [340.2937]
_cell_formula_units_Z [8]
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 8 0.0000 0.0000 0.0000 1.0
Si Si1 16 0.0000 0.1633 0.5000 1.0
] |
MP-20 | mp-1216518 | V3MoO6 | data_[V9Mo3O18]
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 [R3]
_cell_length_a [5.2330]
_cell_length_b [5.2330]
_cell_length_c [14.2819]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [V3MoO6]
_chemical_formula_sum '[V9 Mo3 O18]'
_cell_volume [338.7058]
_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
[
V V0 3 0.0000 0.0000 0.1493 1.0
V V1 3 0.0000 0.0000 0.3504 1.0
V V2 3 0.0000 0.0000 0.6507 1.0
Mo Mo3 3 0.0000 0.0000 0.8508 1.0
O O4 9 0.0051 0.6917 0.7478 1.0
O O5 9 0.0152 0.3036 0.2518 1.0
] |
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 [P2_1/m]
_cell_length_a [5.5278]
_cell_length_b [4.4422]
_cell_length_c [9.8065]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0630]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_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 2 0.1706 0.7500 0.2188 1.0
N N1 2 0.1409 0.7500 0.9037 1.0
N N2 2 0.2212 0.2500 0.4169 1.0
N N3 2 0.2565 0.2500 0.5395 1.0
N N4 2 0.2919 0.2500 0.6619 1.0
N N5 2 0.3510 0.7500 0.8900 1.0
N N6 2 0.4402 0.2500 0.1215 1.0
] |
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 [Pbcn]
_cell_length_a [8.5551]
_cell_length_b [6.0663]
_cell_length_c [6.1962]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_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 8 0.1083 0.2508 0.0304 1.0
S S1 8 0.1501 0.3902 0.3924 1.0
S S2 4 0.0000 0.0448 0.7500 1.0
] |
MP-20 | mp-1219370 | Sm(InCu)6 | data_[Sm2In12Cu12]
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 [Immm]
_cell_length_a [5.3437]
_cell_length_b [9.3314]
_cell_length_c [9.4663]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Sm(InCu)6]
_chemical_formula_sum '[Sm2 In12 Cu12]'
_cell_volume [472.0334]
_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 2 0.0000 0.0000 0.0000 1.0
In In1 4 0.0000 0.0000 0.3416 1.0
In In2 4 0.0000 0.3360 0.0000 1.0
In In3 4 0.0000 0.5000 0.3208 1.0
Cu Cu4 8 0.2500 0.2500 0.2500 1.0
Cu Cu5 4 0.0000 0.2633 0.5000 1.0
] |
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 [Pnma]
_cell_length_a [6.9668]
_cell_length_b [9.4679]
_cell_length_c [6.4864]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_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 8 0.1811 0.0609 0.1793 1.0
Er Er1 4 0.0270 0.2500 0.6327 1.0
Pt Pt2 4 0.1104 0.7500 0.9509 1.0
] |
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 [P6_3/mmc]
_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 [194]
_chemical_formula_structural [ScI3]
_chemical_formula_sum '[Sc2 I6]'
_cell_volume [465.5526]
_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 2 0.3333 0.6667 0.7500 1.0
I I1 6 0.2254 0.4509 0.2500 1.0
] |
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 [P3m1]
_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 [156]
_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 1.0
Mn Mn1 1 0.0000 0.0000 0.3777 1.0
Cu Cu2 1 0.6667 0.3333 0.6334 1.0
P P3 1 0.0000 0.0000 0.7244 1.0
P P4 1 0.6667 0.3333 0.2745 1.0
] |
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 [Pnma]
_cell_length_a [7.2454]
_cell_length_b [4.6577]
_cell_length_c [7.9894]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_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 4 0.0077 0.7500 0.2937 1.0
Sn Sn1 4 0.1950 0.7500 0.9121 1.0
Pd Pd2 4 0.2038 0.2500 0.0835 1.0
] |
MP-20 | mp-557411 | KRb2VF6 | data_[K4Rb8V4F24]
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 [Fm-3m]
_cell_length_a [9.0597]
_cell_length_b [9.0597]
_cell_length_c [9.0597]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [KRb2VF6]
_chemical_formula_sum '[K4 Rb8 V4 F24]'
_cell_volume [743.6085]
_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
[
Rb Rb0 8 0.2500 0.2500 0.2500 1.0
K K1 4 0.0000 0.0000 0.5000 1.0
V V2 4 0.0000 0.0000 0.0000 1.0
F F3 24 0.0000 0.0000 0.2186 1.0
] |
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-6m2]
_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 [187]
_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 1.0
Fe Fe1 2 0.3333 0.6667 0.2505 1.0
Fe Fe2 1 0.6667 0.3333 0.5000 1.0
] |
MP-20 | mp-9146 | CdHgO2 | data_[Cd2Hg2O4]
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 [C2/m]
_cell_length_a [6.1836]
_cell_length_b [3.5598]
_cell_length_c [6.4842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7229]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CdHgO2]
_chemical_formula_sum '[Cd2 Hg2 O4]'
_cell_volume [138.6581]
_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
[
Cd Cd0 2 0.0000 0.0000 0.0000 1.0
Hg Hg1 2 0.0000 0.5000 0.5000 1.0
O O2 4 0.1213 0.5000 0.8176 1.0
] |
MP-20 | mp-777051 | V3(O2F)2 | data_[V12O16F8]
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 [C2/m]
_cell_length_a [9.1274]
_cell_length_b [6.4177]
_cell_length_c [7.4535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.4095]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [V3(O2F)2]
_chemical_formula_sum '[V12 O16 F8]'
_cell_volume [400.6676]
_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
[
V V0 4 0.1674 0.5000 0.1706 1.0
V V1 4 0.1821 0.5000 0.6610 1.0
V V2 2 0.0000 0.0000 0.0000 1.0
V V3 2 0.0000 0.0000 0.5000 1.0
O O4 8 0.1672 0.1960 0.6648 1.0
O O5 4 0.0000 0.2953 0.0000 1.0
O O6 4 0.0944 0.0000 0.2951 1.0
F F7 4 0.0586 0.5000 0.3644 1.0
F F8 4 0.2305 0.0000 0.0347 1.0
] |
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 [P2_1/c]
_cell_length_a [4.8437]
_cell_length_b [10.2496]
_cell_length_c [7.2184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7396]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_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 4 0.2460 0.1667 0.0233 1.0
Os Os1 4 0.3095 0.5705 0.8490 1.0
N N2 4 0.0164 0.1537 0.6631 1.0
N N3 4 0.3034 0.5845 0.5953 1.0
N N4 4 0.3829 0.1153 0.4049 1.0
] |
MP-20 | mp-1105348 | La5Cu4P4(ClO2)2 | data_[La10Cu8P8Cl4O8]
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 [I4/mmm]
_cell_length_a [4.0765]
_cell_length_b [4.0765]
_cell_length_c [40.9537]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [La5Cu4P4(ClO2)2]
_chemical_formula_sum '[La10 Cu8 P8 Cl4 O8]'
_cell_volume [680.5679]
_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
[
La La0 4 0.0000 0.0000 0.1943 1.0
La La1 4 0.0000 0.0000 0.3656 1.0
La La2 2 0.0000 0.0000 0.0000 1.0
Cu Cu3 8 0.0000 0.5000 0.0621 1.0
P P4 4 0.0000 0.0000 0.0906 1.0
P P5 4 0.0000 0.0000 0.4726 1.0
Cl Cl6 4 0.0000 0.0000 0.2721 1.0
O O7 8 0.0000 0.5000 0.1642 1.0
] |
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 [P2_1/c]
_cell_length_a [5.4465]
_cell_length_b [5.0555]
_cell_length_c [5.5185]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.0919]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_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 2 0.0000 0.0000 0.5000 1.0
F F1 4 0.1196 0.6681 0.3728 1.0
F F2 4 0.3477 0.1464 0.6134 1.0
] |
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 [Pmm2]
_cell_length_a [4.4037]
_cell_length_b [4.4109]
_cell_length_c [16.6051]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_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 0.0000 0.0000 0.9015 1.0
Tm Tm1 1 0.0000 0.5000 0.1007 1.0
Tm Tm2 1 0.5000 0.0000 0.3967 1.0
Tm Tm3 1 0.5000 0.5000 0.6033 1.0
Co Co4 1 0.0000 0.0000 0.6916 1.0
Sn Sn5 1 0.0000 0.0000 0.2516 1.0
Sn Sn6 1 0.0000 0.0000 0.5447 1.0
Sn Sn7 1 0.0000 0.5000 0.4259 1.0
Sn Sn8 1 0.0000 0.5000 0.7611 1.0
Sn Sn9 1 0.5000 0.0000 0.0639 1.0
Sn Sn10 1 0.5000 0.0000 0.7633 1.0
Sn Sn11 1 0.5000 0.5000 0.2472 1.0
Sn Sn12 1 0.5000 0.5000 0.9376 1.0
] |
MP-20 | mp-1214633 | Ba2LiTeO6 | data_[Ba8Li4Te4O24]
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 [Fm-3m]
_cell_length_a [8.3365]
_cell_length_b [8.3365]
_cell_length_c [8.3365]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2LiTeO6]
_chemical_formula_sum '[Ba8 Li4 Te4 O24]'
_cell_volume [579.3670]
_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
[
Ba Ba0 8 0.2500 0.2500 0.2500 1.0
Li Li1 4 0.0000 0.0000 0.5000 1.0
Te Te2 4 0.0000 0.0000 0.0000 1.0
O O3 24 0.0000 0.0000 0.2343 1.0
] |
MP-20 | mp-1207677 | U3(CuSi)4 | data_[U6Cu8Si8]
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 [Immm]
_cell_length_a [3.9415]
_cell_length_b [3.9980]
_cell_length_c [23.6667]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [U3(CuSi)4]
_chemical_formula_sum '[U6 Cu8 Si8]'
_cell_volume [372.9490]
_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 4 0.0000 0.5000 0.1469 1.0
U U1 2 0.0000 0.0000 0.0000 1.0
Cu Cu2 4 0.0000 0.0000 0.2501 1.0
Si Si3 4 0.0000 0.0000 0.4507 1.0
Si Si4 4 0.0000 0.5000 0.3070 1.0
Cu Cu5 4 0.0000 0.5000 0.4036 1.0
] |
MP-20 | mp-862977 | Pm2AgIr | data_[Pm8Ag4Ir4]
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 [Fm-3m]
_cell_length_a [7.2259]
_cell_length_b [7.2259]
_cell_length_c [7.2259]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Pm2AgIr]
_chemical_formula_sum '[Pm8 Ag4 Ir4]'
_cell_volume [377.2942]
_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
[
Pm Pm0 8 0.2500 0.2500 0.2500 1.0
Ag Ag1 4 0.0000 0.0000 0.0000 1.0
Ir Ir2 4 0.0000 0.0000 0.5000 1.0
] |
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 [Pnma]
_cell_length_a [7.5546]
_cell_length_b [4.4381]
_cell_length_c [8.8331]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_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 4 0.0340 0.2500 0.6761 1.0
Mg Mg1 4 0.1384 0.2500 0.0603 1.0
Ag Ag2 4 0.2352 0.7500 0.8710 1.0
] |
MP-20 | mp-27488 | Ta3N5 | data_[Ta12N20]
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 [Cmcm]
_cell_length_a [3.9048]
_cell_length_b [10.3281]
_cell_length_c [10.3571]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ta3N5]
_chemical_formula_sum '[Ta12 N20]'
_cell_volume [417.6882]
_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
[
Ta Ta0 8 0.0000 0.1336 0.0594 1.0
Ta Ta1 4 0.0000 0.1969 0.7500 1.0
N N2 8 0.0000 0.0467 0.6193 1.0
N N3 8 0.0000 0.3083 0.5741 1.0
N N4 4 0.0000 0.2374 0.2500 1.0
] |
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 [Pm-3m]
_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 [221]
_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 1.0
Rh Rh1 3 0.0000 0.5000 0.5000 1.0
] |
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 [P2_1/c]
_cell_length_a [5.6204]
_cell_length_b [5.7927]
_cell_length_c [9.6534]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5144]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_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 4 0.2687 0.5475 0.2617 1.0
Na Na1 2 0.5000 0.0000 0.5000 1.0
Co Co2 2 0.0000 0.0000 0.0000 1.0
F F3 4 0.1238 0.5594 0.7251 1.0
F F4 4 0.2260 0.2140 0.5675 1.0
F F5 4 0.3369 0.6674 0.5400 1.0
] |
MP-20 | mp-1104052 | Pr9Ga4 | data_[Pr18Ga8]
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 [I4/m]
_cell_length_a [12.1791]
_cell_length_b [12.1791]
_cell_length_c [5.2439]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Pr9Ga4]
_chemical_formula_sum '[Pr18 Ga8]'
_cell_volume [777.8228]
_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
[
Pr Pr0 8 0.0963 0.3746 0.5000 1.0
Pr Pr1 8 0.1100 0.1850 0.0000 1.0
Pr Pr2 2 0.0000 0.0000 0.5000 1.0
Ga Ga3 8 0.1128 0.7667 0.5000 1.0
] |
MP-20 | mp-865806 | LuGaCu2 | data_[Lu4Ga4Cu8]
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 [Fm-3m]
_cell_length_a [6.3386]
_cell_length_b [6.3386]
_cell_length_c [6.3386]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [LuGaCu2]
_chemical_formula_sum '[Lu4 Ga4 Cu8]'
_cell_volume [254.6660]
_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
[
Lu Lu0 4 0.0000 0.0000 0.0000 1.0
Ga Ga1 4 0.0000 0.0000 0.5000 1.0
Cu Cu2 8 0.2500 0.2500 0.2500 1.0
] |
MP-20 | mp-1187643 | YbEuMg2 | data_[Yb4Eu4Mg8]
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 [Fm-3m]
_cell_length_a [7.9259]
_cell_length_b [7.9259]
_cell_length_c [7.9259]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [YbEuMg2]
_chemical_formula_sum '[Yb4 Eu4 Mg8]'
_cell_volume [497.9121]
_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 4 0.0000 0.0000 0.0000 1.0
Eu Eu1 4 0.0000 0.0000 0.5000 1.0
Mg Mg2 8 0.2500 0.2500 0.2500 1.0
] |
MP-20 | mp-1186311 | NdEuHg2 | data_[Nd4Eu4Hg8]
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 [Fm-3m]
_cell_length_a [7.7427]
_cell_length_b [7.7427]
_cell_length_c [7.7427]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NdEuHg2]
_chemical_formula_sum '[Nd4 Eu4 Hg8]'
_cell_volume [464.1663]
_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
[
Nd Nd0 4 0.0000 0.0000 0.0000 1.0
Eu Eu1 4 0.0000 0.0000 0.5000 1.0
Hg Hg2 8 0.2500 0.2500 0.2500 1.0
] |
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 [P4/mbm]
_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 [127]
_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 4 0.1644 0.3356 0.5000 1.0
Ho Ho1 2 0.0000 0.0000 0.0000 1.0
Pd Pd2 4 0.1333 0.6333 0.0000 1.0
] |
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 [P4/nmm]
_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 [129]
_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 2 0.0000 0.5000 0.8355 1.0
Zn Zn1 2 0.0000 0.0000 0.5000 1.0
As As2 2 0.0000 0.5000 0.3434 1.0
F F3 2 0.0000 0.0000 0.0000 1.0
] |
MP-20 | mp-1147760 | La2Cu(NF)2 | data_[La4Cu2N4F4]
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 [I4/mmm]
_cell_length_a [4.0426]
_cell_length_b [4.0426]
_cell_length_c [13.0611]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [La2Cu(NF)2]
_chemical_formula_sum '[La4 Cu2 N4 F4]'
_cell_volume [213.4493]
_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
[
La La0 4 0.0000 0.0000 0.3772 1.0
Cu Cu1 2 0.0000 0.0000 0.0000 1.0
N N2 4 0.0000 0.5000 0.0000 1.0
F F3 4 0.0000 0.5000 0.2500 1.0
] |
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 [P6_3/mcm]
_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 [193]
_chemical_formula_structural [Er5CuPb3]
_chemical_formula_sum '[Er10 Cu2 Pb6]'
_cell_volume [476.9196]
_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 6 0.0000 0.2526 0.2500 1.0
Er Er1 4 0.3333 0.6667 0.0000 1.0
Cu Cu2 2 0.0000 0.0000 0.0000 1.0
Pb Pb3 6 0.0000 0.3934 0.7500 1.0
] |
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-6m2]
_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 [187]
_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 1.0
Cd Cd1 1 0.6667 0.3333 0.0000 1.0
] |
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 [P2_1/m]
_cell_length_a [7.9460]
_cell_length_b [3.5596]
_cell_length_c [11.3409]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5323]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_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 2 0.0840 0.2500 0.3755 1.0
Tl Tl1 2 0.2348 0.7500 0.1369 1.0
Tl Tl2 2 0.3050 0.2500 0.8395 1.0
Tl Tl3 2 0.4310 0.7500 0.6076 1.0
O O4 2 0.2384 0.2500 0.6002 1.0
O O5 2 0.3619 0.7500 0.3924 1.0
O O6 2 0.4750 0.2500 0.1810 1.0
] |
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 [P6/mmm]
_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 [191]
_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 1.0
Gd Gd1 1 0.0000 0.0000 0.5000 1.0
Ni Ni2 6 0.0000 0.5000 0.2927 1.0
Ni Ni3 2 0.3333 0.6667 0.0000 1.0
B B4 2 0.3333 0.6667 0.5000 1.0
] |
MP-20 | mp-973333 | HoLuZn2 | data_[Ho4Lu4Zn8]
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 [Fm-3m]
_cell_length_a [7.0486]
_cell_length_b [7.0486]
_cell_length_c [7.0486]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [HoLuZn2]
_chemical_formula_sum '[Ho4 Lu4 Zn8]'
_cell_volume [350.1900]
_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
[
Ho Ho0 4 0.0000 0.0000 0.0000 1.0
Lu Lu1 4 0.0000 0.0000 0.5000 1.0
Zn Zn2 8 0.2500 0.2500 0.2500 1.0
] |
MP-20 | mp-18726 | CrNiO4 | data_[Cr4Ni4O16]
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 [Cmcm]
_cell_length_a [5.5286]
_cell_length_b [8.3823]
_cell_length_c [6.2972]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CrNiO4]
_chemical_formula_sum '[Cr4 Ni4 O16]'
_cell_volume [291.8243]
_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
[
Cr Cr0 4 0.0000 0.3567 0.2500 1.0
Ni Ni1 4 0.0000 0.0000 0.0000 1.0
O O2 8 0.0000 0.2427 0.0399 1.0
O O3 8 0.2448 0.0275 0.7500 1.0
] |
MP-20 | mp-1095627 | ThVB4 | data_[Th4V4B16]
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 [Cmmm]
_cell_length_a [7.4664]
_cell_length_b [9.6176]
_cell_length_c [3.6697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [ThVB4]
_chemical_formula_sum '[Th4 V4 B16]'
_cell_volume [263.5183]
_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
[
Th Th0 4 0.0000 0.3018 0.0000 1.0
V V1 4 0.1624 0.0000 0.0000 1.0
B B2 8 0.2215 0.1541 0.5000 1.0
B B3 4 0.0000 0.0892 0.5000 1.0
B B4 4 0.1327 0.5000 0.5000 1.0
] |
MP-20 | mp-6459 | CaMg(CO3)2 | data_[Ca3Mg3C6O18]
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 [R-3]
_cell_length_a [4.8722]
_cell_length_b [4.8722]
_cell_length_c [16.1887]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CaMg(CO3)2]
_chemical_formula_sum '[Ca3 Mg3 C6 O18]'
_cell_volume [332.8092]
_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
[
Ca Ca0 3 0.0000 0.0000 0.0000 1.0
Mg Mg1 3 -0.0000 0.0000 0.5000 1.0
C C2 6 0.0000 0.0000 0.2430 1.0
O O3 18 0.0335 0.2815 0.2440 1.0
] |
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 [P6_3/mmc]
_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 [194]
_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 4 0.3333 0.6667 0.9183 1.0
Rb Rb1 2 0.0000 0.0000 0.2500 1.0
Bi Bi2 2 0.3333 0.6667 0.2500 1.0
] |
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 [P4_32_12]
_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 [96]
_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 4 0.2055 0.2055 0.0000 1.0
O O1 8 0.0942 0.7590 0.5756 1.0
] |
MP-20 | mp-867807 | LiYTl2 | data_[Li4Y4Tl8]
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 [Fm-3m]
_cell_length_a [7.3663]
_cell_length_b [7.3663]
_cell_length_c [7.3663]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [LiYTl2]
_chemical_formula_sum '[Li4 Y4 Tl8]'
_cell_volume [399.7129]
_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
[
Li Li0 4 0.0000 0.0000 0.5000 1.0
Y Y1 4 0.0000 0.0000 0.0000 1.0
Tl Tl2 8 0.2500 0.2500 0.2500 1.0
] |
MP-20 | mp-865170 | GaFeRh2 | data_[Ga4Fe4Rh8]
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 [Fm-3m]
_cell_length_a [6.0467]
_cell_length_b [6.0467]
_cell_length_c [6.0467]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [GaFeRh2]
_chemical_formula_sum '[Ga4 Fe4 Rh8]'
_cell_volume [221.0847]
_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
[
Ga Ga0 4 0.0000 0.0000 0.0000 1.0
Fe Fe1 4 0.0000 0.0000 0.5000 1.0
Rh Rh2 8 0.2500 0.2500 0.2500 1.0
] |
MP-20 | mp-31471 | K3PbAu5 | data_[K12Pb4Au20]
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 [Imma]
_cell_length_a [5.7714]
_cell_length_b [20.0372]
_cell_length_c [8.6298]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [K3PbAu5]
_chemical_formula_sum '[K12 Pb4 Au20]'
_cell_volume [997.9645]
_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
[
K K0 8 0.0000 0.0857 0.1235 1.0
K K1 4 0.0000 0.2500 0.8745 1.0
Pb Pb2 4 0.0000 0.2500 0.3324 1.0
Au Au3 8 0.0000 0.1439 0.5375 1.0
Au Au4 8 0.2500 0.0652 0.7500 1.0
Au Au5 4 0.0000 0.0000 0.5000 1.0
] |
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 [Pnma]
_cell_length_a [6.9410]
_cell_length_b [4.1975]
_cell_length_c [7.1872]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_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 4 0.0125 0.7500 0.3043 1.0
Si Si1 4 0.1964 0.7500 0.9035 1.0
Ni Ni2 4 0.1592 0.2500 0.0754 1.0
] |
MP-20 | mp-1113402 | CsRb2ScCl6 | data_[Cs4Rb8Sc4Cl24]
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 [Fm-3m]
_cell_length_a [11.4825]
_cell_length_b [11.4825]
_cell_length_c [11.4825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CsRb2ScCl6]
_chemical_formula_sum '[Cs4 Rb8 Sc4 Cl24]'
_cell_volume [1513.9511]
_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 4 0.0000 0.0000 0.5000 1.0
Rb Rb1 8 0.2500 0.2500 0.2500 1.0
Sc Sc2 4 0.0000 0.0000 0.0000 1.0
Cl Cl3 24 0.0000 0.0000 0.2175 1.0
] |
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 [P6/mmm]
_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 [191]
_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 1.0
B B1 2 0.3333 0.6667 0.5000 1.0
Rh Rh2 3 0.0000 0.5000 0.0000 1.0
] |
MP-20 | mp-1303315 | Mg2VWO6 | data_[Mg2V1W1O6]
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 [P1]
_cell_length_a [5.1758]
_cell_length_b [5.2053]
_cell_length_c [5.5514]
_cell_angle_alpha [62.5862]
_cell_angle_beta [62.4262]
_cell_angle_gamma [60.7670]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mg2VWO6]
_chemical_formula_sum '[Mg2 V1 W1 O6]'
_cell_volume [110.2522]
_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 0.2663 0.3017 0.1411 1.0
Mg Mg1 1 0.7707 0.7904 0.6427 1.0
V V2 1 0.4777 0.5000 0.5178 1.0
W W3 1 0.9754 0.9992 0.0237 1.0
O O4 1 0.0890 0.3859 0.8064 1.0
O O5 1 0.1865 0.8952 0.2964 1.0
O O6 1 0.3604 0.7173 0.8095 1.0
O O7 1 0.5866 0.2193 0.3085 1.0
O O8 1 0.7118 0.1047 0.8107 1.0
O O9 1 0.8637 0.6126 0.3078 1.0
] |
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 [Pnma]
_cell_length_a [7.2018]
_cell_length_b [4.5745]
_cell_length_c [7.8818]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_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 4 0.0081 0.2500 0.7023 1.0
Sb Sb1 4 0.1955 0.2500 0.0916 1.0
Rh Rh2 4 0.1944 0.7500 0.9181 1.0
] |
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 [P6/mmm]
_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 [191]
_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 1.0
Zn Zn1 3 0.0000 0.5000 0.5000 1.0
Zn Zn2 2 0.3333 0.6667 0.0000 1.0
] |
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 [P2_1/m]
_cell_length_a [4.3910]
_cell_length_b [3.7455]
_cell_length_c [6.1324]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2813]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_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 2 0.3355 0.7500 0.1881 1.0
H H1 2 0.0222 0.2500 0.4127 1.0
O O2 2 0.2347 0.2500 0.9508 1.0
O O3 2 0.2513 0.2500 0.4348 1.0
] |
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-4m2]
_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 [115]
_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 1.0
Ag Ag1 1 0.0000 0.0000 0.0000 1.0
Se Se2 2 0.0000 0.5000 0.2720 1.0
] |
MP-20 | mp-1246770 | Mg(VS2)4 | data_[Mg4V16S32]
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 [F-43m]
_cell_length_a [9.8785]
_cell_length_b [9.8785]
_cell_length_c [9.8785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Mg(VS2)4]
_chemical_formula_sum '[Mg4 V16 S32]'
_cell_volume [963.9872]
_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 4 0.2500 0.2500 0.2500 1.0
V V1 16 0.1397 0.1397 0.6397 1.0
S S2 16 0.1102 0.1102 0.3898 1.0
S S3 16 0.1244 0.1244 0.8756 1.0
] |
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 [P3m1]
_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 [156]
_chemical_formula_structural [Te3MoWS]
_chemical_formula_sum '[Te6 Mo2 W2 S2]'
_cell_volume [406.3973]
_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 0.2348 1.0
Te Te1 1 0.0000 0.0000 0.3288 1.0
Te Te2 1 0.3333 0.6667 0.0469 1.0
Te Te3 1 0.3333 0.6667 0.1409 1.0
Te Te4 1 0.3333 0.6667 0.4224 1.0
Te Te5 1 0.3333 0.6667 0.5170 1.0
Mo Mo6 1 0.0000 0.0000 0.0939 1.0
Mo Mo7 1 0.3333 0.6667 0.2817 1.0
W W8 1 0.0000 0.0000 0.4697 1.0
W W9 1 0.3333 0.6667 0.6575 1.0
S S10 1 0.0000 0.0000 0.6196 1.0
S S11 1 0.0000 0.0000 0.6955 1.0
] |
MP-20 | mp-1222481 | LiCe(MoO4)2 | data_[Li2Ce2Mo4O16]
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 [I-4]
_cell_length_a [5.3109]
_cell_length_b [5.3109]
_cell_length_c [11.4715]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [LiCe(MoO4)2]
_chemical_formula_sum '[Li2 Ce2 Mo4 O16]'
_cell_volume [323.5567]
_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 2 0.0000 0.5000 0.2500 1.0
Ce Ce1 2 0.0000 0.0000 0.5000 1.0
Mo Mo2 2 0.0000 0.0000 0.0000 1.0
Mo Mo3 2 0.0000 0.5000 0.7500 1.0
O O4 8 0.1463 0.2574 0.6628 1.0
O O5 8 0.1527 0.7512 0.0836 1.0
] |
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 [Pnma]
_cell_length_a [10.7650]
_cell_length_b [4.8323]
_cell_length_c [18.1473]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_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 4 0.0835 0.2500 0.6702 1.0
Sn Sn1 4 0.1581 0.7500 0.9390 1.0
I I2 4 0.0261 0.7500 0.1119 1.0
I I3 4 0.1685 0.7500 0.4989 1.0
I I4 4 0.2068 0.2500 0.2919 1.0
] |
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 [Pmn2_1]
_cell_length_a [7.6615]
_cell_length_b [5.5779]
_cell_length_c [5.4477]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_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 2 0.0000 0.7223 0.0036 1.0
Ho Ho1 2 0.0000 0.1884 0.4832 1.0
Mn Mn2 4 0.2491 0.2563 0.9996 1.0
O O3 4 0.2006 0.4494 0.3035 1.0
O O4 4 0.2137 0.9779 0.2259 1.0
O O5 2 0.0000 0.2636 0.8980 1.0
O O6 2 0.0000 0.7821 0.5574 1.0
] |
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-4m2]
_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 [115]
_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 2 0.0000 0.5000 0.7444 1.0
Rh Rh1 2 0.0000 0.5000 0.3683 1.0
Rh Rh2 1 0.0000 0.0000 0.0000 1.0
] |
MP-20 | mp-865841 | YbPaPt2 | data_[Yb4Pa4Pt8]
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 [Fm-3m]
_cell_length_a [6.9646]
_cell_length_b [6.9646]
_cell_length_c [6.9646]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [YbPaPt2]
_chemical_formula_sum '[Yb4 Pa4 Pt8]'
_cell_volume [337.8274]
_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 4 0.0000 0.0000 0.0000 1.0
Pa Pa1 4 0.0000 0.0000 0.5000 1.0
Pt Pt2 8 0.2500 0.2500 0.2500 1.0
] |
Subsets and Splits