Database
stringclasses 1
value | Material ID
stringlengths 4
10
| Reduced Formula
stringlengths 1
18
| CIF
stringlengths 760
1.74k
|
|---|---|---|---|
mp_20 | mp-1523 | ZrP2 | data_[Zr4P8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.5266]
_cell_length_b [6.5152]
_cell_length_c [8.8221]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ZrP2]
_chemical_formula_sum '[Zr4 P8]'
_cell_volume [202.6988]
_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
[
Zr Zr0 1 0.2500 0.2796 0.8369 1
Zr Zr1 1 0.7500 0.7204 0.1631 1
Zr Zr2 1 0.2500 0.7796 0.6631 1
Zr Zr3 1 0.7500 0.2204 0.3369 1
P P4 1 0.2500 0.9035 0.3565 1
P P5 1 0.7500 0.0965 0.6435 1
P P6 1 0.2500 0.4035 0.1435 1
P P7 1 0.7500 0.5965 0.8565 1
P P8 1 0.7500 0.6103 0.4608 1
P P9 1 0.2500 0.3897 0.5392 1
P P10 1 0.7500 0.1103 0.0392 1
P P11 1 0.2500 0.8897 0.9608 1
] |
mp_20 | mp-1224122 | Ho4Zr3O12 | data_[Ho4Zr3O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.3647]
_cell_length_b [6.4044]
_cell_length_c [6.5766]
_cell_angle_alpha [99.8572]
_cell_angle_beta [98.5272]
_cell_angle_gamma [99.5845]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ho4Zr3O12]
_chemical_formula_sum '[Ho4 Zr3 O12]'
_cell_volume [256.0807]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 1 0.3890 0.6995 0.8653 1
Ho Ho1 1 0.6946 0.8650 0.3906 1
Ho Ho2 1 0.6110 0.3005 0.1347 1
Ho Ho3 1 0.3054 0.1350 0.6094 1
Zr Zr4 1 0.0000 0.0000 0.0000 1
Zr Zr5 1 0.8491 0.3965 0.6717 1
Zr Zr6 1 0.1509 0.6035 0.3283 1
O O7 1 0.0306 0.6778 0.8877 1
O O8 1 0.6850 0.9310 0.0612 1
O O9 1 0.9196 0.0836 0.6926 1
O O10 1 0.9694 0.3222 0.1123 1
O O11 1 0.3150 0.0690 0.9388 1
O O12 1 0.0804 0.9164 0.3074 1
O O13 1 0.5866 0.1875 0.4331 1
O O14 1 0.1732 0.4289 0.5726 1
O O15 1 0.4144 0.5809 0.1790 1
O O16 1 0.4134 0.8125 0.5669 1
O O17 1 0.8268 0.5711 0.4274 1
O O18 1 0.5856 0.4190 0.8210 1
] |
mp_20 | mp-1184637 | Ho2ZnHg | data_[Ho2Zn1Hg1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Zn 1.6500 1.3500 0.8800
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.1552]
_cell_length_b [5.1552]
_cell_length_c [5.1552]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ho2ZnHg]
_chemical_formula_sum '[Ho2 Zn1 Hg1]'
_cell_volume [96.8780]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 1 0.2500 0.2500 0.2500 1
Ho Ho1 1 0.7500 0.7500 0.7500 1
Zn Zn2 1 0.0000 0.0000 0.0000 1
Hg Hg3 1 0.5000 0.5000 0.5000 1
] |
mp_20 | mp-752542 | Li2Ti2Mn3O10 | data_[Li2Ti2Mn3O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.0472]
_cell_length_b [5.1656]
_cell_length_c [7.7162]
_cell_angle_alpha [75.4659]
_cell_angle_beta [75.8092]
_cell_angle_gamma [81.2460]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2Ti2Mn3O10]
_chemical_formula_sum '[Li2 Ti2 Mn3 O10]'
_cell_volume [187.9115]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.5119 0.7602 0.4071 1
Li Li1 1 0.4881 0.2398 0.5929 1
Ti Ti2 1 0.0139 0.8703 0.6814 1
Ti Ti3 1 0.9861 0.1297 0.3186 1
Mn Mn4 1 0.5000 0.0000 0.0000 1
Mn Mn5 1 0.9871 0.3098 0.8927 1
Mn Mn6 1 0.0129 0.6902 0.1073 1
O O7 1 0.2201 0.9771 0.8606 1
O O8 1 0.7941 0.6534 0.9375 1
O O9 1 0.7701 0.9141 0.5219 1
O O10 1 0.2611 0.8133 0.2153 1
O O11 1 0.2030 0.5431 0.6692 1
O O12 1 0.7970 0.4569 0.3308 1
O O13 1 0.7389 0.1867 0.7847 1
O O14 1 0.2299 0.0859 0.4781 1
O O15 1 0.2059 0.3466 0.0625 1
O O16 1 0.7799 0.0229 0.1394 1
] |
mp_20 | mp-1217090 | Ti8C5 | data_[Ti8C5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [19.5148]
_cell_length_b [19.5148]
_cell_length_c [19.5148]
_cell_angle_alpha [9.0951]
_cell_angle_beta [9.0951]
_cell_angle_gamma [9.0951]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ti8C5]
_chemical_formula_sum '[Ti8 C5]'
_cell_volume [161.1599]
_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
[
Ti Ti0 1 0.3129 0.3129 0.3129 1
Ti Ti1 1 0.5611 0.5611 0.5611 1
Ti Ti2 1 0.0615 0.0615 0.0615 1
Ti Ti3 1 0.8113 0.8113 0.8113 1
Ti Ti4 1 0.9385 0.9385 0.9385 1
Ti Ti5 1 0.1887 0.1887 0.1887 1
Ti Ti6 1 0.6871 0.6871 0.6871 1
Ti Ti7 1 0.4389 0.4389 0.4389 1
C C8 1 0.6232 0.6232 0.6232 1
C C9 1 0.8750 0.8750 0.8750 1
C C10 1 0.3768 0.3768 0.3768 1
C C11 1 0.1250 0.1250 0.1250 1
C C12 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-1208962 | Sm2NiRuO6 | data_[Sm4Ni2Ru2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ni 1.9100 1.3500 0.7400
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.7864]
_cell_length_b [5.3888]
_cell_length_c [9.4209]
_cell_angle_alpha [55.4622]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sm2NiRuO6]
_chemical_formula_sum '[Sm4 Ni2 Ru2 O12]'
_cell_volume [241.9860]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 1 0.4286 0.2289 0.7492 1
Sm Sm1 1 0.5714 0.7711 0.2508 1
Sm Sm2 1 0.9286 0.7711 0.7508 1
Sm Sm3 1 0.0714 0.2289 0.2492 1
Ni Ni4 1 0.0000 0.5000 0.5000 1
Ni Ni5 1 0.5000 0.5000 0.0000 1
Ru Ru6 1 0.0000 0.0000 0.0000 1
Ru Ru7 1 0.5000 0.0000 0.5000 1
O O8 1 0.0365 0.3554 0.7538 1
O O9 1 0.9635 0.6446 0.2462 1
O O10 1 0.5365 0.6446 0.7462 1
O O11 1 0.4635 0.3554 0.2538 1
O O12 1 0.7020 0.8690 0.9423 1
O O13 1 0.2980 0.1310 0.0577 1
O O14 1 0.2020 0.1310 0.5577 1
O O15 1 0.7980 0.8690 0.4423 1
O O16 1 0.1937 0.7476 0.9482 1
O O17 1 0.8063 0.2524 0.0518 1
O O18 1 0.6937 0.2524 0.5518 1
O O19 1 0.3063 0.7476 0.4482 1
] |
mp_20 | mp-1183798 | DyLuZn2 | data_[Dy1Lu1Zn2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Lu 1.2700 1.7500 1.0010
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.0093]
_cell_length_b [5.0093]
_cell_length_c [5.0093]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [DyLuZn2]
_chemical_formula_sum '[Dy1 Lu1 Zn2]'
_cell_volume [88.8810]
_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
[
Dy Dy0 1 0.5000 0.5000 0.5000 1
Lu Lu1 1 0.0000 0.0000 0.0000 1
Zn Zn2 1 0.2500 0.2500 0.2500 1
Zn Zn3 1 0.7500 0.7500 0.7500 1
] |
mp_20 | mp-865280 | NbAlFe2 | data_[Nb1Al1Fe2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.1987]
_cell_length_b [4.1987]
_cell_length_c [4.1987]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NbAlFe2]
_chemical_formula_sum '[Nb1 Al1 Fe2]'
_cell_volume [52.3395]
_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
[
Nb Nb0 1 0.0000 0.0000 0.0000 1
Al Al1 1 0.5000 0.5000 0.5000 1
Fe Fe2 1 0.2500 0.2500 0.2500 1
Fe Fe3 1 0.7500 0.7500 0.7500 1
] |
mp_20 | mp-12736 | TbB2Rh2C | data_[Tb1B2Rh2C1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
B 2.0400 0.8500 0.4100
Rh 2.2800 1.3500 0.7450
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.8237]
_cell_length_b [5.8237]
_cell_length_c [5.8237]
_cell_angle_alpha [141.7801]
_cell_angle_beta [141.7801]
_cell_angle_gamma [55.1602]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TbB2Rh2C]
_chemical_formula_sum '[Tb1 B2 Rh2 C1]'
_cell_volume [75.0568]
_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
[
Tb Tb0 1 0.0000 0.0000 0.0000 1
B B1 1 0.3551 0.3551 0.0000 1
B B2 1 0.6449 0.6449 0.0000 1
Rh Rh3 1 0.2500 0.7500 0.5000 1
Rh Rh4 1 0.7500 0.2500 0.5000 1
C C5 1 0.5000 0.5000 0.0000 1
] |
mp_20 | mp-1207093 | LuRu3C | data_[Lu1Ru3C1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Ru 2.2000 1.3000 0.6610
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.1312]
_cell_length_b [4.1312]
_cell_length_c [4.1312]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LuRu3C]
_chemical_formula_sum '[Lu1 Ru3 C1]'
_cell_volume [70.5040]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 1 0.5000 0.5000 0.5000 1
Ru Ru1 1 0.5000 0.0000 0.0000 1
Ru Ru2 1 0.0000 0.5000 0.0000 1
Ru Ru3 1 0.0000 0.0000 0.5000 1
C C4 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-30241 | Mg5(HO3)2 | data_[Mg5H2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.0473]
_cell_length_b [3.0473]
_cell_length_c [14.8121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mg5(HO3)2]
_chemical_formula_sum '[Mg5 H2 O6]'
_cell_volume [119.1182]
_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 0.6667 0.3333 0.6688 1
Mg Mg1 1 0.3333 0.6667 0.3312 1
Mg Mg2 1 0.3333 0.6667 0.8346 1
Mg Mg3 1 0.6667 0.3333 0.1654 1
Mg Mg4 1 0.0000 0.0000 0.0000 1
H H5 1 0.3333 0.6667 0.5312 1
H H6 1 0.6667 0.3333 0.4688 1
O O7 1 0.3333 0.6667 0.0827 1
O O8 1 0.6667 0.3333 0.9173 1
O O9 1 0.0000 0.0000 0.2482 1
O O10 1 0.6667 0.3333 0.4034 1
O O11 1 0.3333 0.6667 0.5966 1
O O12 1 0.0000 0.0000 0.7518 1
] |
mp_20 | mp-1095625 | TmAsPd | data_[Tm4As4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
As 2.1800 1.1500 0.6600
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.1029]
_cell_length_b [6.9693]
_cell_length_c [7.9166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TmAsPd]
_chemical_formula_sum '[Tm4 As4 Pd4]'
_cell_volume [226.3719]
_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
[
Tm Tm0 1 0.2500 0.5312 0.3093 1
Tm Tm1 1 0.2500 0.0312 0.1907 1
Tm Tm2 1 0.7500 0.4688 0.6907 1
Tm Tm3 1 0.7500 0.9688 0.8093 1
As As4 1 0.2500 0.2474 0.8792 1
As As5 1 0.2500 0.7474 0.6208 1
As As6 1 0.7500 0.7526 0.1208 1
As As7 1 0.7500 0.2526 0.3792 1
Pd Pd8 1 0.2500 0.6440 0.9372 1
Pd Pd9 1 0.2500 0.1440 0.5628 1
Pd Pd10 1 0.7500 0.3560 0.0628 1
Pd Pd11 1 0.7500 0.8560 0.4372 1
] |
mp_20 | mp-989567 | Cs2RbTlF6 | data_[Cs2Rb1Tl1F6]
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
Tl 1.6200 1.9000 1.3325
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.9170]
_cell_length_b [6.9170]
_cell_length_c [6.9170]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cs2RbTlF6]
_chemical_formula_sum '[Cs2 Rb1 Tl1 F6]'
_cell_volume [234.0074]
_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 0.2500 0.2500 0.2500 1
Cs Cs1 1 0.7500 0.7500 0.7500 1
Rb Rb2 1 0.5000 0.5000 0.5000 1
Tl Tl3 1 0.0000 0.0000 0.0000 1
F F4 1 0.2254 0.7746 0.7746 1
F F5 1 0.2254 0.7746 0.2254 1
F F6 1 0.7746 0.2254 0.7746 1
F F7 1 0.7746 0.7746 0.2254 1
F F8 1 0.2254 0.2254 0.7746 1
F F9 1 0.7746 0.2254 0.2254 1
] |
mp_20 | mp-10341 | SrGeTeO6 | data_[Sr1Ge1Te1O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ge 2.0100 1.2500 0.7700
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.1492]
_cell_length_b [5.1492]
_cell_length_c [5.4937]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SrGeTeO6]
_chemical_formula_sum '[Sr1 Ge1 Te1 O6]'
_cell_volume [126.1483]
_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
[
Sr Sr0 1 0.3333 0.6667 0.0000 1
Ge Ge1 1 0.0000 0.0000 0.5000 1
Te Te2 1 0.6667 0.3333 0.5000 1
O O3 1 0.7159 0.0455 0.6994 1
O O4 1 0.9545 0.6704 0.6994 1
O O5 1 0.3296 0.2841 0.6994 1
O O6 1 0.7159 0.6704 0.3006 1
O O7 1 0.3296 0.0455 0.3006 1
O O8 1 0.9545 0.2841 0.3006 1
] |
mp_20 | mp-1187353 | TbNbRu2 | data_[Tb1Nb1Ru2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Nb 1.6000 1.4500 0.8200
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.6495]
_cell_length_b [4.6495]
_cell_length_c [4.6495]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TbNbRu2]
_chemical_formula_sum '[Tb1 Nb1 Ru2]'
_cell_volume [71.0728]
_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
[
Tb Tb0 1 0.7500 0.7500 0.7500 1
Nb Nb1 1 0.2500 0.2500 0.2500 1
Ru Ru2 1 0.0000 0.0000 0.0000 1
Ru Ru3 1 0.5000 0.5000 0.5000 1
] |
mp_20 | mp-1016 | PuGe2 | data_[Pu2Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [8.5109]
_cell_length_b [8.5109]
_cell_length_c [8.5109]
_cell_angle_alpha [152.5399]
_cell_angle_beta [152.5399]
_cell_angle_gamma [39.2254]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [PuGe2]
_chemical_formula_sum '[Pu2 Ge4]'
_cell_volume [130.8569]
_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
[
Pu Pu0 1 0.2500 0.7500 0.5000 1
Pu Pu1 1 0.5000 0.5000 0.0000 1
Ge Ge2 1 0.8297 0.3297 0.5000 1
Ge Ge3 1 0.0797 0.0797 0.0000 1
Ge Ge4 1 0.6703 0.1703 0.5000 1
Ge Ge5 1 0.9203 0.9203 0.0000 1
] |
mp_20 | mp-19276 | BaMoO4 | data_[Ba2Mo2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.6827]
_cell_length_b [7.6827]
_cell_length_c [7.6827]
_cell_angle_alpha [136.4227]
_cell_angle_beta [136.4227]
_cell_angle_gamma [63.3275]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BaMoO4]
_chemical_formula_sum '[Ba2 Mo2 O8]'
_cell_volume [212.7067]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.7500 0.2500 0.5000 1
Ba Ba1 1 0.0000 0.0000 0.0000 1
Mo Mo2 1 0.2500 0.7500 0.5000 1
Mo Mo3 1 0.5000 0.5000 0.0000 1
O O4 1 0.2936 0.9076 0.8545 1
O O5 1 0.0532 0.4392 0.1455 1
O O6 1 0.1892 0.5436 0.8860 1
O O7 1 0.6576 0.3032 0.1140 1
O O8 1 0.4564 0.3424 0.6455 1
O O9 1 0.6968 0.8108 0.3545 1
O O10 1 0.5608 0.7064 0.6140 1
O O11 1 0.0924 0.9468 0.3860 1
] |
mp_20 | mp-1071956 | TiNF | data_[Ti2N2F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.0620]
_cell_length_b [3.9644]
_cell_length_c [7.8708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TiNF]
_chemical_formula_sum '[Ti2 N2 F2]'
_cell_volume [95.5437]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 1 0.5000 0.0000 0.8959 1
Ti Ti1 1 0.0000 0.5000 0.1041 1
N N2 1 0.5000 0.5000 0.9393 1
N N3 1 0.0000 0.0000 0.0607 1
F F4 1 0.0000 0.0000 0.7246 1
F F5 1 0.5000 0.5000 0.2754 1
] |
mp_20 | mp-1111240 | K2NaAsBr6 | data_[K2Na1As1Br6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
As 2.1800 1.1500 0.6600
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.8494]
_cell_length_b [7.8494]
_cell_length_c [7.8494]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K2NaAsBr6]
_chemical_formula_sum '[K2 Na1 As1 Br6]'
_cell_volume [341.9772]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.7500 0.7500 0.7500 1
K K1 1 0.2500 0.2500 0.2500 1
Na Na2 1 0.5000 0.5000 0.5000 1
As As3 1 0.0000 0.0000 0.0000 1
Br Br4 1 0.7605 0.2395 0.2395 1
Br Br5 1 0.2395 0.2395 0.7605 1
Br Br6 1 0.2395 0.7605 0.7605 1
Br Br7 1 0.2395 0.7605 0.2395 1
Br Br8 1 0.7605 0.2395 0.7605 1
Br Br9 1 0.7605 0.7605 0.2395 1
] |
mp_20 | mp-1222890 | LaFeSi2Rh | data_[La1Fe1Si2Rh1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.8408]
_cell_length_b [5.8408]
_cell_length_c [5.8408]
_cell_angle_alpha [138.7483]
_cell_angle_beta [138.7483]
_cell_angle_gamma [59.7589]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LaFeSi2Rh]
_chemical_formula_sum '[La1 Fe1 Si2 Rh1]'
_cell_volume [85.7556]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 1 0.0000 0.0000 0.0000 1
Fe Fe1 1 0.2500 0.7500 0.5000 1
Si Si2 1 0.6347 0.6347 0.0000 1
Si Si3 1 0.3653 0.3653 0.0000 1
Rh Rh4 1 0.7500 0.2500 0.5000 1
] |
mp_20 | mp-1104975 | Lu(FeSn)6 | data_[Lu1Fe6Sn6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Fe 1.8300 1.4000 0.8525
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.4125]
_cell_length_b [5.4125]
_cell_length_c [8.9378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Lu(FeSn)6]
_chemical_formula_sum '[Lu1 Fe6 Sn6]'
_cell_volume [226.7525]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 1 0.0000 0.0000 0.0000 1
Fe Fe1 1 0.5000 0.5000 0.7553 1
Fe Fe2 1 0.5000 0.0000 0.7553 1
Fe Fe3 1 0.0000 0.5000 0.7553 1
Fe Fe4 1 0.5000 0.5000 0.2447 1
Fe Fe5 1 0.5000 0.0000 0.2447 1
Fe Fe6 1 0.0000 0.5000 0.2447 1
Sn Sn7 1 0.6667 0.3333 0.0000 1
Sn Sn8 1 0.3333 0.6667 0.0000 1
Sn Sn9 1 0.6667 0.3333 0.5000 1
Sn Sn10 1 0.3333 0.6667 0.5000 1
Sn Sn11 1 0.0000 0.0000 0.6636 1
Sn Sn12 1 0.0000 0.0000 0.3364 1
] |
mp_20 | mp-1101950 | SbPtSe | data_[Sb4Pt4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Pt 2.2800 1.3500 0.8050
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.4316]
_cell_length_b [6.4316]
_cell_length_c [6.4316]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SbPtSe]
_chemical_formula_sum '[Sb4 Pt4 Se4]'
_cell_volume [266.0419]
_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
[
Sb Sb0 1 0.8803 0.3803 0.1197 1
Sb Sb1 1 0.3803 0.1197 0.8803 1
Sb Sb2 1 0.1197 0.8803 0.3803 1
Sb Sb3 1 0.6197 0.6197 0.6197 1
Pt Pt4 1 0.4981 0.9981 0.5019 1
Pt Pt5 1 0.9981 0.5019 0.4981 1
Pt Pt6 1 0.5019 0.4981 0.9981 1
Pt Pt7 1 0.0019 0.0019 0.0019 1
Se Se8 1 0.1226 0.6226 0.8774 1
Se Se9 1 0.6226 0.8774 0.1226 1
Se Se10 1 0.8774 0.1226 0.6226 1
Se Se11 1 0.3774 0.3774 0.3774 1
] |
mp_20 | mp-1187444 | Ti2RuRh | data_[Ti2Ru1Rh1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Ru 2.2000 1.3000 0.6610
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.3815]
_cell_length_b [4.3815]
_cell_length_c [4.3815]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ti2RuRh]
_chemical_formula_sum '[Ti2 Ru1 Rh1]'
_cell_volume [59.4793]
_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
[
Ti Ti0 1 0.7500 0.7500 0.7500 1
Ti Ti1 1 0.2500 0.2500 0.2500 1
Ru Ru2 1 0.0000 0.0000 0.0000 1
Rh Rh3 1 0.5000 0.5000 0.5000 1
] |
mp_20 | mp-9939 | Hf2Ge | data_[Hf4Ge2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.3913]
_cell_length_b [5.3913]
_cell_length_c [5.3913]
_cell_angle_alpha [103.9703]
_cell_angle_beta [103.9703]
_cell_angle_gamma [121.1421]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Hf2Ge]
_chemical_formula_sum '[Hf4 Ge2]'
_cell_volume [116.8136]
_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
[
Hf Hf0 1 0.1550 0.3450 0.5000 1
Hf Hf1 1 0.3450 0.8450 0.1900 1
Hf Hf2 1 0.8450 0.6550 0.5000 1
Hf Hf3 1 0.6550 0.1550 0.8100 1
Ge Ge4 1 0.2500 0.2500 0.0000 1
Ge Ge5 1 0.7500 0.7500 0.0000 1
] |
mp_20 | mp-4190 | CaSnO3 | data_[Ca2Sn2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.0819]
_cell_length_b [6.0819]
_cell_length_c [6.0819]
_cell_angle_alpha [54.5135]
_cell_angle_beta [54.5135]
_cell_angle_gamma [54.5135]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaSnO3]
_chemical_formula_sum '[Ca2 Sn2 O6]'
_cell_volume [138.7283]
_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 1 0.3627 0.3627 0.3627 1
Ca Ca1 1 0.6373 0.6373 0.6373 1
Sn Sn2 1 0.1543 0.1543 0.1543 1
Sn Sn3 1 0.8457 0.8457 0.8457 1
O O4 1 0.4437 0.7916 0.0358 1
O O5 1 0.0358 0.4437 0.7916 1
O O6 1 0.7916 0.0358 0.4437 1
O O7 1 0.5563 0.2084 0.9642 1
O O8 1 0.2084 0.9642 0.5563 1
O O9 1 0.9642 0.5563 0.2084 1
] |
mp_20 | mp-977439 | Ce2ZnPb | data_[Ce2Zn1Pb1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Zn 1.6500 1.3500 0.8800
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.3946]
_cell_length_b [5.3946]
_cell_length_c [5.3946]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ce2ZnPb]
_chemical_formula_sum '[Ce2 Zn1 Pb1]'
_cell_volume [111.0122]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 1 0.7500 0.7500 0.7500 1
Ce Ce1 1 0.2500 0.2500 0.2500 1
Zn Zn2 1 0.0000 0.0000 0.0000 1
Pb Pb3 1 0.5000 0.5000 0.5000 1
] |
mp_20 | mp-33444 | Sr5(BiO4)3 | data_[Sr5Bi3O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.0272]
_cell_length_b [6.2055]
_cell_length_c [8.5772]
_cell_angle_alpha [89.4678]
_cell_angle_beta [89.8529]
_cell_angle_gamma [89.9170]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sr5(BiO4)3]
_chemical_formula_sum '[Sr5 Bi3 O12]'
_cell_volume [320.7889]
_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
[
Sr Sr0 1 0.0000 0.0000 0.0000 1
Sr Sr1 1 0.9813 0.4485 0.2422 1
Sr Sr2 1 0.5122 0.9523 0.2458 1
Sr Sr3 1 0.4878 0.0477 0.7542 1
Sr Sr4 1 0.0187 0.5515 0.7578 1
Bi Bi5 1 0.5000 0.5000 0.5000 1
Bi Bi6 1 0.5000 0.5000 0.0000 1
Bi Bi7 1 0.0000 0.0000 0.5000 1
O O8 1 0.8898 0.9514 0.7285 1
O O9 1 0.7904 0.7188 0.4319 1
O O10 1 0.7845 0.6811 0.0483 1
O O11 1 0.7130 0.2107 0.4408 1
O O12 1 0.6770 0.2175 0.0575 1
O O13 1 0.6111 0.4526 0.7495 1
O O14 1 0.3889 0.5474 0.2505 1
O O15 1 0.3230 0.7825 0.9425 1
O O16 1 0.2870 0.7893 0.5592 1
O O17 1 0.2155 0.3189 0.9517 1
O O18 1 0.2096 0.2812 0.5681 1
O O19 1 0.1102 0.0486 0.2715 1
] |
mp_20 | mp-30587 | MgInCu4 | data_[Mg1In1Cu4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
In 1.7800 1.5500 0.9400
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.9954]
_cell_length_b [4.9954]
_cell_length_c [4.9954]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MgInCu4]
_chemical_formula_sum '[Mg1 In1 Cu4]'
_cell_volume [88.1459]
_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 0.0000 1
In In1 1 0.7500 0.7500 0.7500 1
Cu Cu2 1 0.3747 0.3747 0.3747 1
Cu Cu3 1 0.8760 0.3747 0.3747 1
Cu Cu4 1 0.3747 0.8760 0.3747 1
Cu Cu5 1 0.3747 0.3747 0.8760 1
] |
mp_20 | mp-1112034 | K2YCuBr6 | data_[K2Y1Cu1Br6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Y 1.2200 1.8000 1.0400
Cu 1.9000 1.3500 0.8200
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.7342]
_cell_length_b [7.7342]
_cell_length_c [7.7342]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K2YCuBr6]
_chemical_formula_sum '[K2 Y1 Cu1 Br6]'
_cell_volume [327.1365]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.7500 0.7500 0.7500 1
K K1 1 0.2500 0.2500 0.2500 1
Y Y2 1 0.0000 0.0000 0.0000 1
Cu Cu3 1 0.5000 0.5000 0.5000 1
Br Br4 1 0.7448 0.7448 0.2552 1
Br Br5 1 0.7448 0.2552 0.2552 1
Br Br6 1 0.2552 0.2552 0.7448 1
Br Br7 1 0.7448 0.2552 0.7448 1
Br Br8 1 0.2552 0.7448 0.2552 1
Br Br9 1 0.2552 0.7448 0.7448 1
] |
mp_20 | mp-570800 | U2MnN3 | data_[U2Mn1N3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Mn 1.5500 1.4000 0.6483
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.3115]
_cell_length_b [3.7514]
_cell_length_c [6.5525]
_cell_angle_alpha [106.6294]
_cell_angle_beta [104.6412]
_cell_angle_gamma [89.9998]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [U2MnN3]
_chemical_formula_sum '[U2 Mn1 N3]'
_cell_volume [75.2331]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 1 0.3560 0.3559 0.7119 1
U U1 1 0.6440 0.6441 0.2881 1
Mn Mn2 1 0.0000 0.0000 0.0000 1
N N3 1 0.1680 0.1680 0.3360 1
N N4 1 0.8320 0.8320 0.6640 1
N N5 1 0.0000 0.5000 0.0000 1
] |
mp_20 | mp-1184837 | HoMg2Sc | data_[Ho1Mg2Sc1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Mg 1.3100 1.5000 0.8600
Sc 1.3600 1.6000 0.8850
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.2184]
_cell_length_b [5.2184]
_cell_length_c [5.2184]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [HoMg2Sc]
_chemical_formula_sum '[Ho1 Mg2 Sc1]'
_cell_volume [100.4818]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 1 0.5000 0.5000 0.5000 1
Mg Mg1 1 0.2500 0.2500 0.2500 1
Mg Mg2 1 0.7500 0.7500 0.7500 1
Sc Sc3 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-166 | Ca | data_[Ca1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.8052]
_cell_length_b [3.8052]
_cell_length_c [3.8052]
_cell_angle_alpha [107.6883]
_cell_angle_beta [107.6883]
_cell_angle_gamma [113.0990]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca]
_chemical_formula_sum '[Ca1]'
_cell_volume [42.2866]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-1221468 | Mo6OsRu | data_[Mo6Os1Ru1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
Os 2.2000 1.3000 0.6730
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.0024]
_cell_length_b [5.0024]
_cell_length_c [5.0024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mo6OsRu]
_chemical_formula_sum '[Mo6 Os1 Ru1]'
_cell_volume [125.1787]
_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
[
Mo Mo0 1 0.5000 0.7499 0.0000 1
Mo Mo1 1 0.2501 0.0000 0.5000 1
Mo Mo2 1 0.0000 0.5000 0.7499 1
Mo Mo3 1 0.5000 0.2501 0.0000 1
Mo Mo4 1 0.7499 0.0000 0.5000 1
Mo Mo5 1 0.0000 0.5000 0.2501 1
Os Os6 1 0.5000 0.5000 0.5000 1
Ru Ru7 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-1216640 | TiZnGa2 | data_[Ti1Zn1Ga2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Zn 1.6500 1.3500 0.8800
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.9742]
_cell_length_b [3.9742]
_cell_length_c [3.8767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TiZnGa2]
_chemical_formula_sum '[Ti1 Zn1 Ga2]'
_cell_volume [61.2303]
_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
[
Ti Ti0 1 0.0000 0.0000 0.0000 1
Zn Zn1 1 0.5000 0.5000 0.0000 1
Ga Ga2 1 0.0000 0.5000 0.5000 1
Ga Ga3 1 0.5000 0.0000 0.5000 1
] |
mp_20 | mp-1106079 | Tb2Co3Si5 | data_[Tb4Co6Si10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.9230]
_cell_length_b [7.9230]
_cell_length_c [7.9230]
_cell_angle_alpha [138.9843]
_cell_angle_beta [105.4478]
_cell_angle_gamma [88.8030]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Tb2Co3Si5]
_chemical_formula_sum '[Tb4 Co6 Si10]'
_cell_volume [301.5928]
_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
[
Tb Tb0 1 0.8676 0.1340 0.7336 1
Tb Tb1 1 0.1324 0.8660 0.2664 1
Tb Tb2 1 0.4003 0.6340 0.7664 1
Tb Tb3 1 0.5997 0.3660 0.2336 1
Co Co4 1 0.0000 0.2500 0.2500 1
Co Co5 1 0.0000 0.7500 0.7500 1
Co Co6 1 0.2538 0.3617 0.8921 1
Co Co7 1 0.7462 0.6383 0.1079 1
Co Co8 1 0.4696 0.8617 0.6079 1
Co Co9 1 0.5304 0.1383 0.3921 1
Si Si10 1 0.5000 0.2500 0.7500 1
Si Si11 1 0.5000 0.7500 0.2500 1
Si Si12 1 0.2270 0.4770 0.2500 1
Si Si13 1 0.7730 0.0230 0.2500 1
Si Si14 1 0.7730 0.5230 0.7500 1
Si Si15 1 0.2270 0.9770 0.7500 1
Si Si16 1 0.0568 0.3993 0.6575 1
Si Si17 1 0.9432 0.6007 0.3425 1
Si Si18 1 0.7418 0.8993 0.8425 1
Si Si19 1 0.2582 0.1007 0.1575 1
] |
mp_20 | mp-1025389 | LuAl2Ni | data_[Lu2Al4Ni2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Al 1.6100 1.2500 0.6750
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.3336]
_cell_length_b [5.3336]
_cell_length_c [6.8646]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [135.6412]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LuAl2Ni]
_chemical_formula_sum '[Lu2 Al4 Ni2]'
_cell_volume [136.5289]
_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
[
Lu Lu0 1 0.5640 0.4360 0.2500 1
Lu Lu1 1 0.4360 0.5640 0.7500 1
Al Al2 1 0.8488 0.1512 0.0538 1
Al Al3 1 0.1512 0.8488 0.9462 1
Al Al4 1 0.1512 0.8488 0.5538 1
Al Al5 1 0.8488 0.1512 0.4462 1
Ni Ni6 1 0.2850 0.7150 0.2500 1
Ni Ni7 1 0.7150 0.2850 0.7500 1
] |
mp_20 | mp-510546 | Sr2CoMoO6 | data_[Sr4Co2Mo2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Co 1.8800 1.3500 0.7683
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.6457]
_cell_length_b [9.8109]
_cell_length_c [5.6701]
_cell_angle_alpha [90.2392]
_cell_angle_beta [60.1165]
_cell_angle_gamma [106.6716]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sr2CoMoO6]
_chemical_formula_sum '[Sr4 Co2 Mo2 O12]'
_cell_volume [257.1925]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.2502 0.3756 0.8750 1
Sr Sr1 1 0.2500 0.8756 0.3751 1
Sr Sr2 1 0.7500 0.1244 0.6249 1
Sr Sr3 1 0.7498 0.6244 0.1250 1
Co Co4 1 0.0000 0.5000 0.5000 1
Co Co5 1 0.0000 0.0000 0.0000 1
Mo Mo6 1 0.5000 0.2500 0.2500 1
Mo Mo7 1 0.5000 0.7500 0.7500 1
O O8 1 0.2583 0.1294 0.6119 1
O O9 1 0.2581 0.6294 0.1122 1
O O10 1 0.2573 0.1286 0.1297 1
O O11 1 0.2570 0.6285 0.6295 1
O O12 1 0.7430 0.3715 0.3705 1
O O13 1 0.7427 0.8714 0.8703 1
O O14 1 0.7419 0.3706 0.8878 1
O O15 1 0.7417 0.8706 0.3881 1
O O16 1 0.2585 0.3717 0.3699 1
O O17 1 0.2579 0.8718 0.8704 1
O O18 1 0.7421 0.1282 0.1296 1
O O19 1 0.7415 0.6283 0.6301 1
] |
mp_20 | mp-781767 | Li3Fe2(CuO4)2 | data_[Li3Fe2Cu2O8]
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
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.5830]
_cell_length_b [5.6971]
_cell_length_c [6.2317]
_cell_angle_alpha [116.9365]
_cell_angle_beta [115.7994]
_cell_angle_gamma [89.9193]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3Fe2(CuO4)2]
_chemical_formula_sum '[Li3 Fe2 Cu2 O8]'
_cell_volume [154.2868]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0000 0.0000 0.5000 1
Li Li1 1 0.5000 0.5000 0.0000 1
Li Li2 1 0.0000 0.5000 0.5000 1
Fe Fe3 1 0.5000 0.5000 0.5000 1
Fe Fe4 1 0.5000 0.0000 0.5000 1
Cu Cu5 1 0.0000 0.0000 0.0000 1
Cu Cu6 1 0.5000 0.0000 0.0000 1
O O7 1 0.2863 0.2824 0.5482 1
O O8 1 0.2608 0.7345 0.4915 1
O O9 1 0.7218 0.1863 0.9438 1
O O10 1 0.7281 0.7630 0.9553 1
O O11 1 0.2719 0.2370 0.0447 1
O O12 1 0.2782 0.8137 0.0562 1
O O13 1 0.7392 0.2655 0.5085 1
O O14 1 0.7137 0.7176 0.4518 1
] |
mp_20 | mp-20724 | Mg2Pb | data_[Mg2Pb1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.8914]
_cell_length_b [4.8914]
_cell_length_c [4.8914]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mg2Pb]
_chemical_formula_sum '[Mg2 Pb1]'
_cell_volume [82.7509]
_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 0.7500 0.7500 0.7500 1
Mg Mg1 1 0.2500 0.2500 0.2500 1
Pb Pb2 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-1114416 | Rb2LiBiF6 | data_[Rb2Li1Bi1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.2602]
_cell_length_b [6.2602]
_cell_length_c [6.2602]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Rb2LiBiF6]
_chemical_formula_sum '[Rb2 Li1 Bi1 F6]'
_cell_volume [173.4790]
_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
[
Rb Rb0 1 0.2500 0.2500 0.2500 1
Rb Rb1 1 0.7500 0.7500 0.7500 1
Li Li2 1 0.5000 0.5000 0.5000 1
Bi Bi3 1 0.0000 0.0000 0.0000 1
F F4 1 0.2575 0.2575 0.7425 1
F F5 1 0.2575 0.7425 0.7425 1
F F6 1 0.7425 0.7425 0.2575 1
F F7 1 0.2575 0.7425 0.2575 1
F F8 1 0.7425 0.2575 0.7425 1
F F9 1 0.7425 0.2575 0.2575 1
] |
mp_20 | mp-36310 | Al2CrS4 | data_[Al4Cr2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Cr 1.6600 1.4000 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.1132]
_cell_length_b [7.1132]
_cell_length_c [7.1132]
_cell_angle_alpha [120.5030]
_cell_angle_beta [119.2420]
_cell_angle_gamma [90.2244]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Al2CrS4]
_chemical_formula_sum '[Al4 Cr2 S8]'
_cell_volume [254.9484]
_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
[
Al Al0 1 0.8810 0.1310 0.7500 1
Al Al1 1 0.1190 0.8690 0.2500 1
Al Al2 1 0.0000 0.5000 0.5000 1
Al Al3 1 0.5000 0.5000 0.0000 1
Cr Cr4 1 0.5000 0.5000 0.5000 1
Cr Cr5 1 0.5000 0.0000 0.0000 1
S S6 1 0.2551 0.7413 0.5138 1
S S7 1 0.7275 0.7413 0.9862 1
S S8 1 0.2568 0.2715 0.5147 1
S S9 1 0.2568 0.7421 0.9853 1
S S10 1 0.7432 0.2579 0.0147 1
S S11 1 0.7432 0.7285 0.4853 1
S S12 1 0.2725 0.2587 0.0138 1
S S13 1 0.7449 0.2587 0.4862 1
] |
mp_20 | mp-1216754 | TlCNO | data_[Tl2C2N2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.8126]
_cell_length_b [5.8126]
_cell_length_c [5.8126]
_cell_angle_alpha [113.9802]
_cell_angle_beta [113.8626]
_cell_angle_gamma [100.8964]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TlCNO]
_chemical_formula_sum '[Tl2 C2 N2 O2]'
_cell_volume [148.6960]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 1 0.2439 0.0000 0.2439 1
Tl Tl1 1 0.7439 0.5000 0.2439 1
C C2 1 0.0023 0.2475 0.7498 1
C C3 1 0.5023 0.7525 0.7548 1
N N4 1 0.1378 0.1147 0.7525 1
N N5 1 0.6378 0.8853 0.0231 1
O O6 1 0.8660 0.3852 0.7512 1
O O7 1 0.3660 0.6148 0.4808 1
] |
mp_20 | mp-5410 | SmCo3B2 | data_[Sm1Co3B2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Co 1.8800 1.3500 0.7683
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.0589]
_cell_length_b [5.0589]
_cell_length_c [3.0253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SmCo3B2]
_chemical_formula_sum '[Sm1 Co3 B2]'
_cell_volume [67.0526]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 1 0.0000 0.0000 0.0000 1
Co Co1 1 0.5000 0.0000 0.5000 1
Co Co2 1 0.5000 0.5000 0.5000 1
Co Co3 1 0.0000 0.5000 0.5000 1
B B4 1 0.3333 0.6667 0.0000 1
B B5 1 0.6667 0.3333 0.0000 1
] |
mp_20 | mp-1264 | CdAu3 | data_[Cd1Au3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.2159]
_cell_length_b [4.2159]
_cell_length_c [4.2159]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CdAu3]
_chemical_formula_sum '[Cd1 Au3]'
_cell_volume [74.9339]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 1 0.0000 0.0000 0.0000 1
Au Au1 1 0.0000 0.5000 0.5000 1
Au Au2 1 0.5000 0.0000 0.5000 1
Au Au3 1 0.5000 0.5000 0.0000 1
] |
mp_20 | mp-1025272 | ZnPPt5 | data_[Zn1P1Pt5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.9288]
_cell_length_b [3.9288]
_cell_length_c [6.9956]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ZnPPt5]
_chemical_formula_sum '[Zn1 P1 Pt5]'
_cell_volume [107.9806]
_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 0.5000 0.5000 0.0000 1
P P1 1 0.0000 0.0000 0.5000 1
Pt Pt2 1 0.0000 0.5000 0.2918 1
Pt Pt3 1 0.0000 0.5000 0.7082 1
Pt Pt4 1 0.5000 0.0000 0.2918 1
Pt Pt5 1 0.5000 0.0000 0.7082 1
Pt Pt6 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-1178577 | AlFeO3 | data_[Al4Fe4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.9636]
_cell_length_b [4.9633]
_cell_length_c [9.4945]
_cell_angle_alpha [105.1516]
_cell_angle_beta [90.0014]
_cell_angle_gamma [119.9985]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [AlFeO3]
_chemical_formula_sum '[Al4 Fe4 O12]'
_cell_volume [193.1252]
_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
[
Al Al0 1 0.0758 0.1515 0.2273 1
Al Al1 1 0.5758 0.1515 0.7273 1
Al Al2 1 0.4242 0.8485 0.2727 1
Al Al3 1 0.9242 0.8485 0.7727 1
Fe Fe4 1 0.3211 0.6423 0.9635 1
Fe Fe5 1 0.6789 0.3577 0.0365 1
Fe Fe6 1 0.8211 0.6423 0.4635 1
Fe Fe7 1 0.1789 0.3577 0.5365 1
O O8 1 0.3625 0.0518 0.1311 1
O O9 1 0.8625 0.0518 0.6311 1
O O10 1 0.4206 0.5582 0.3689 1
O O11 1 0.9206 0.5582 0.8689 1
O O12 1 0.8107 0.2313 0.3689 1
O O13 1 0.3107 0.2313 0.8689 1
O O14 1 0.6893 0.7687 0.1311 1
O O15 1 0.1893 0.7687 0.6311 1
O O16 1 0.0794 0.4418 0.1311 1
O O17 1 0.5794 0.4418 0.6311 1
O O18 1 0.1375 0.9482 0.3689 1
O O19 1 0.6375 0.9482 0.8689 1
] |
mp_20 | mp-1217959 | TaCuS2 | data_[Ta2Cu2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.3711]
_cell_length_b [3.3711]
_cell_length_c [13.3313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TaCuS2]
_chemical_formula_sum '[Ta2 Cu2 S4]'
_cell_volume [131.2034]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 1 0.3333 0.6667 0.2460 1
Ta Ta1 1 0.6667 0.3333 0.7460 1
Cu Cu2 1 0.3333 0.6667 0.4638 1
Cu Cu3 1 0.6667 0.3333 0.9638 1
S S4 1 0.3333 0.6667 0.8664 1
S S5 1 0.6667 0.3333 0.1298 1
S S6 1 0.6667 0.3333 0.3664 1
S S7 1 0.3333 0.6667 0.6298 1
] |
mp_20 | mp-3776 | Er2Mo2C3 | data_[Er2Mo2C3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Mo 2.1600 1.4500 0.7750
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.0554]
_cell_length_b [6.0554]
_cell_length_c [5.6889]
_cell_angle_alpha [69.0465]
_cell_angle_beta [69.0465]
_cell_angle_gamma [31.9050]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Er2Mo2C3]
_chemical_formula_sum '[Er2 Mo2 C3]'
_cell_volume [102.3396]
_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 0.6106 0.6106 0.1731 1
Er Er1 1 0.3894 0.3894 0.8269 1
Mo Mo2 1 0.8434 0.8434 0.3266 1
Mo Mo3 1 0.1566 0.1566 0.6734 1
C C4 1 0.2477 0.2477 0.2645 1
C C5 1 0.7523 0.7523 0.7355 1
C C6 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-1219744 | PrY | data_[Pr3Y3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Y 1.2200 1.8000 1.0400
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [17.7952]
_cell_length_b [17.7952]
_cell_length_c [17.7952]
_cell_angle_alpha [11.8364]
_cell_angle_beta [11.8364]
_cell_angle_gamma [11.8364]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [PrY]
_chemical_formula_sum '[Pr3 Y3]'
_cell_volume [206.0572]
_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
[
Pr Pr0 1 0.0014 0.0014 0.0014 1
Pr Pr1 1 0.4996 0.4996 0.4996 1
Pr Pr2 1 0.6104 0.6104 0.6104 1
Y Y3 1 0.1106 0.1106 0.1106 1
Y Y4 1 0.8883 0.8883 0.8883 1
Y Y5 1 0.3897 0.3897 0.3897 1
] |
mp_20 | mp-570298 | Ba(SbAu)2 | data_[Ba2Sb4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sb 2.0500 1.4500 0.8300
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.8751]
_cell_length_b [4.9951]
_cell_length_c [11.3047]
_cell_angle_alpha [88.7575]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba(SbAu)2]
_chemical_formula_sum '[Ba2 Sb4 Au4]'
_cell_volume [275.2184]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.2500 0.7377 0.7559 1
Ba Ba1 1 0.7500 0.2623 0.2441 1
Sb Sb2 1 0.7500 0.7527 0.5011 1
Sb Sb3 1 0.2500 0.2473 0.4989 1
Sb Sb4 1 0.2500 0.8049 0.1237 1
Sb Sb5 1 0.7500 0.1951 0.8763 1
Au Au6 1 0.7500 0.6897 0.0007 1
Au Au7 1 0.7500 0.2518 0.6338 1
Au Au8 1 0.2500 0.7482 0.3662 1
Au Au9 1 0.2500 0.3103 0.9993 1
] |
mp_20 | mp-1223366 | KZrCuTe3 | data_[K2Zr2Cu2Te6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zr 1.3300 1.5500 0.8600
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.2059]
_cell_length_b [8.1390]
_cell_length_c [11.1311]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [75.0260]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KZrCuTe3]
_chemical_formula_sum '[K2 Zr2 Cu2 Te6]'
_cell_volume [368.1016]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.2466 0.5068 0.2502 1
K K1 1 0.7534 0.4932 0.7502 1
Zr Zr2 1 0.9966 0.0068 0.4725 1
Zr Zr3 1 0.0034 0.9932 0.9725 1
Cu Cu4 1 0.5318 0.9364 0.2599 1
Cu Cu5 1 0.4682 0.0636 0.7599 1
Te Te6 1 0.6269 0.7462 0.4498 1
Te Te7 1 0.3783 0.2433 0.5553 1
Te Te8 1 0.6217 0.7567 0.0553 1
Te Te9 1 0.3731 0.2538 0.9498 1
Te Te10 1 0.9318 0.1365 0.2361 1
Te Te11 1 0.0682 0.8635 0.7361 1
] |
mp_20 | mp-1023928 | MoWSe4 | data_[Mo1W1Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.3229]
_cell_length_b [3.3229]
_cell_length_c [23.6193]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MoWSe4]
_chemical_formula_sum '[Mo1 W1 Se4]'
_cell_volume [225.8533]
_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
[
Mo Mo0 1 0.6667 0.3333 0.4514 1
W W1 1 0.3333 0.6667 0.1504 1
Se Se2 1 0.3333 0.6667 0.5224 1
Se Se3 1 0.6667 0.3333 0.0791 1
Se Se4 1 0.6667 0.3333 0.2218 1
Se Se5 1 0.3333 0.6667 0.3805 1
] |
mp_20 | mp-28843 | Tl2SnTe5 | data_[Tl4Sn2Te10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Sn 1.9600 1.4500 0.8300
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [9.7633]
_cell_length_b [9.7633]
_cell_length_c [9.7633]
_cell_angle_alpha [128.0772]
_cell_angle_beta [128.0772]
_cell_angle_gamma [76.5000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Tl2SnTe5]
_chemical_formula_sum '[Tl4 Sn2 Te10]'
_cell_volume [560.2429]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 1 0.5000 0.5000 0.0000 1
Tl Tl1 1 0.0000 0.0000 0.0000 1
Tl Tl2 1 0.7500 0.7500 0.0000 1
Tl Tl3 1 0.2500 0.2500 0.0000 1
Sn Sn4 1 0.2500 0.7500 0.5000 1
Sn Sn5 1 0.7500 0.2500 0.5000 1
Te Te6 1 0.5000 0.0000 0.5000 1
Te Te7 1 0.0000 0.5000 0.5000 1
Te Te8 1 0.3187 0.8187 0.8674 1
Te Te9 1 0.8187 0.9513 0.5000 1
Te Te10 1 0.4513 0.3187 0.5000 1
Te Te11 1 0.1813 0.0487 0.5000 1
Te Te12 1 0.5487 0.6813 0.5000 1
Te Te13 1 0.0487 0.5487 0.8674 1
Te Te14 1 0.6813 0.1813 0.1326 1
Te Te15 1 0.9513 0.4513 0.1326 1
] |
mp_20 | mp-1228522 | Al2Zn2S5 | data_[Al4Zn4S10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.1971]
_cell_length_b [6.5764]
_cell_length_c [9.9932]
_cell_angle_alpha [70.8161]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Al2Zn2S5]
_chemical_formula_sum '[Al4 Zn4 S10]'
_cell_volume [384.6502]
_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
[
Al Al0 1 0.8780 0.1597 0.5002 1
Al Al1 1 0.8743 0.3718 0.1032 1
Al Al2 1 0.3743 0.6282 0.8968 1
Al Al3 1 0.3780 0.8403 0.4998 1
Zn Zn4 1 0.8805 0.9673 0.8905 1
Zn Zn5 1 0.8663 0.7627 0.3064 1
Zn Zn6 1 0.3805 0.0327 0.1095 1
Zn Zn7 1 0.3663 0.2373 0.6936 1
S S8 1 0.4950 0.9569 0.9013 1
S S9 1 0.4986 0.5734 0.6981 1
S S10 1 0.5093 0.1631 0.4971 1
S S11 1 0.4914 0.7603 0.3090 1
S S12 1 0.5066 0.3778 0.0940 1
S S13 1 0.9950 0.0431 0.0987 1
S S14 1 0.0066 0.6222 0.9060 1
S S15 1 0.9914 0.2397 0.6910 1
S S16 1 0.0093 0.8369 0.5029 1
S S17 1 0.9986 0.4266 0.3019 1
] |
mp_20 | mp-1743 | Mo5As4 | data_[Mo5As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.0478]
_cell_length_b [7.0478]
_cell_length_c [7.0478]
_cell_angle_alpha [93.1423]
_cell_angle_beta [93.1423]
_cell_angle_gamma [152.9196]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mo5As4]
_chemical_formula_sum '[Mo5 As4]'
_cell_volume [154.9391]
_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
[
Mo Mo0 1 0.3792 0.2989 0.6780 1
Mo Mo1 1 0.2989 0.6208 0.9197 1
Mo Mo2 1 0.7011 0.3792 0.0803 1
Mo Mo3 1 0.6208 0.7011 0.3220 1
Mo Mo4 1 0.0000 0.0000 0.0000 1
As As5 1 0.2858 0.0573 0.3430 1
As As6 1 0.0573 0.7142 0.7715 1
As As7 1 0.9427 0.2858 0.2285 1
As As8 1 0.7142 0.9427 0.6570 1
] |
mp_20 | mp-1219173 | Sm4EuS5 | data_[Sm4Eu1S5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Eu 1.2000 1.8500 1.1985
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [16.4734]
_cell_length_b [16.4734]
_cell_length_c [16.4734]
_cell_angle_alpha [14.1005]
_cell_angle_beta [14.1005]
_cell_angle_gamma [14.1005]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sm4EuS5]
_chemical_formula_sum '[Sm4 Eu1 S5]'
_cell_volume [230.9429]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 1 0.5982 0.5982 0.5982 1
Sm Sm1 1 0.2008 0.2008 0.2008 1
Sm Sm2 1 0.7992 0.7992 0.7992 1
Sm Sm3 1 0.4018 0.4018 0.4018 1
Eu Eu4 1 0.0000 0.0000 0.0000 1
S S5 1 0.7015 0.7015 0.7015 1
S S6 1 0.5000 0.5000 0.5000 1
S S7 1 0.1004 0.1004 0.1004 1
S S8 1 0.2985 0.2985 0.2985 1
S S9 1 0.8996 0.8996 0.8996 1
] |
mp_20 | mp-754964 | HfZrO4 | data_[Hf2Zr2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.3542]
_cell_length_b [6.3542]
_cell_length_c [6.3542]
_cell_angle_alpha [132.5950]
_cell_angle_beta [132.5950]
_cell_angle_gamma [69.2909]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [HfZrO4]
_chemical_formula_sum '[Hf2 Zr2 O8]'
_cell_volume [136.4250]
_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
[
Hf Hf0 1 0.0000 0.0000 0.0000 1
Hf Hf1 1 0.7500 0.2500 0.5000 1
Zr Zr2 1 0.5000 0.5000 0.0000 1
Zr Zr3 1 0.2500 0.7500 0.5000 1
O O4 1 0.6487 0.1367 0.9871 1
O O5 1 0.6004 0.5884 0.4871 1
O O6 1 0.8633 0.8504 0.5121 1
O O7 1 0.4116 0.8987 0.0121 1
O O8 1 0.3384 0.3513 0.4879 1
O O9 1 0.8867 0.3996 0.9879 1
O O10 1 0.1013 0.1133 0.5129 1
O O11 1 0.1496 0.6616 0.0129 1
] |
mp_20 | mp-1103548 | Ce3(SiPd)4 | data_[Ce3Si4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Si 1.9000 1.1000 0.5400
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [12.6967]
_cell_length_b [12.6967]
_cell_length_c [12.6967]
_cell_angle_alpha [161.4231]
_cell_angle_beta [160.8538]
_cell_angle_gamma [26.8005]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ce3(SiPd)4]
_chemical_formula_sum '[Ce3 Si4 Pd4]'
_cell_volume [213.7814]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 1 0.0000 0.0000 0.0000 1
Ce Ce1 1 0.6462 0.1462 0.5000 1
Ce Ce2 1 0.3538 0.8538 0.5000 1
Si Si3 1 0.8038 0.3038 0.5000 1
Si Si4 1 0.1962 0.6962 0.5000 1
Si Si5 1 0.5484 0.5484 0.0000 1
Si Si6 1 0.4516 0.4516 0.0000 1
Pd Pd7 1 0.9026 0.4026 0.5000 1
Pd Pd8 1 0.0974 0.5974 0.5000 1
Pd Pd9 1 0.7505 0.7505 0.0000 1
Pd Pd10 1 0.2495 0.2495 0.0000 1
] |
mp_20 | mp-622108 | Ba2TmCu3O7 | data_[Ba2Tm1Cu3O7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Tm 1.2500 1.7500 1.0950
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.8219]
_cell_length_b [3.9259]
_cell_length_c [11.7383]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba2TmCu3O7]
_chemical_formula_sum '[Ba2 Tm1 Cu3 O7]'
_cell_volume [176.1298]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.5000 0.0000 0.1819 1
Ba Ba1 1 0.5000 0.0000 0.8181 1
Tm Tm2 1 0.5000 0.0000 0.5000 1
Cu Cu3 1 0.0000 0.5000 0.6442 1
Cu Cu4 1 0.0000 0.5000 0.3558 1
Cu Cu5 1 0.0000 0.5000 0.0000 1
O O6 1 0.5000 0.5000 0.3825 1
O O7 1 0.0000 0.5000 0.8383 1
O O8 1 0.5000 0.5000 0.6175 1
O O9 1 0.0000 0.0000 0.3807 1
O O10 1 0.0000 0.0000 0.6193 1
O O11 1 0.0000 0.5000 0.1617 1
O O12 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-1226513 | CeGa3Pd | data_[Ce1Ga3Pd1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Ga 1.8100 1.3000 0.7600
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.3113]
_cell_length_b [4.3113]
_cell_length_c [6.1145]
_cell_angle_alpha [69.3568]
_cell_angle_beta [69.3568]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CeGa3Pd]
_chemical_formula_sum '[Ce1 Ga3 Pd1]'
_cell_volume [98.5209]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 1 0.9835 0.9835 0.0330 1
Ga Ga1 1 0.7465 0.2465 0.5069 1
Ga Ga2 1 0.2465 0.7465 0.5069 1
Ga Ga3 1 0.3967 0.3967 0.2065 1
Pd Pd4 1 0.6267 0.6267 0.7467 1
] |
mp_20 | mp-7943 | LiAs | data_[Li8As8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.2810]
_cell_length_b [5.8254]
_cell_length_c [10.7764]
_cell_angle_alpha [62.0367]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiAs]
_chemical_formula_sum '[Li8 As8]'
_cell_volume [292.8177]
_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
[
Li Li0 1 0.1672 0.2290 0.4482 1
Li Li1 1 0.6672 0.7710 0.0518 1
Li Li2 1 0.8328 0.7710 0.5518 1
Li Li3 1 0.3328 0.2290 0.9482 1
Li Li4 1 0.9151 0.2360 0.1713 1
Li Li5 1 0.4151 0.7640 0.3287 1
Li Li6 1 0.0849 0.7640 0.8287 1
Li Li7 1 0.5849 0.2360 0.6713 1
As As8 1 0.6659 0.2861 0.4010 1
As As9 1 0.1659 0.7139 0.0990 1
As As10 1 0.3341 0.7139 0.5990 1
As As11 1 0.8341 0.2861 0.9010 1
As As12 1 0.4223 0.3017 0.1987 1
As As13 1 0.9223 0.6983 0.3013 1
As As14 1 0.5777 0.6983 0.8013 1
As As15 1 0.0777 0.3017 0.6987 1
] |
mp_20 | mp-1569 | Be2C | data_[Be2C1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.0602]
_cell_length_b [3.0602]
_cell_length_c [3.0602]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Be2C]
_chemical_formula_sum '[Be2 C1]'
_cell_volume [20.2638]
_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
[
Be Be0 1 0.2500 0.2500 0.2500 1
Be Be1 1 0.7500 0.7500 0.7500 1
C C2 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-1219034 | Sn2Sb4Pt3 | data_[Sn4Sb8Pt6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Sb 2.0500 1.4500 0.8300
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.9461]
_cell_length_b [8.5634]
_cell_length_c [13.0320]
_cell_angle_alpha [98.5549]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sn2Sb4Pt3]
_chemical_formula_sum '[Sn4 Sb8 Pt6]'
_cell_volume [435.4790]
_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
[
Sn Sn0 1 0.5000 0.3259 0.8086 1
Sn Sn1 1 0.5000 0.9924 0.1429 1
Sn Sn2 1 0.5000 0.6606 0.4784 1
Sn Sn3 1 0.5000 0.6752 0.1907 1
Sb Sb4 1 0.5000 0.3422 0.5235 1
Sb Sb5 1 0.5000 0.0079 0.8573 1
Sb Sb6 1 0.0000 0.3142 0.0544 1
Sb Sb7 1 0.0000 0.9785 0.3861 1
Sb Sb8 1 0.0000 0.6466 0.7209 1
Sb Sb9 1 0.0000 0.6861 0.9465 1
Sb Sb10 1 0.0000 0.3534 0.2787 1
Sb Sb11 1 0.0000 0.0182 0.6122 1
Pt Pt12 1 0.5000 0.8334 0.6687 1
Pt Pt13 1 0.5000 0.4992 0.9997 1
Pt Pt14 1 0.5000 0.1676 0.3344 1
Pt Pt15 1 0.0000 0.3320 0.6647 1
Pt Pt16 1 0.0000 0.0010 0.9981 1
Pt Pt17 1 0.0000 0.6657 0.3341 1
] |
mp_20 | mp-1432 | Be2B | data_[Be2B1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.2313]
_cell_length_b [3.2313]
_cell_length_c [3.2313]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Be2B]
_chemical_formula_sum '[Be2 B1]'
_cell_volume [23.8562]
_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
[
Be Be0 1 0.7500 0.7500 0.7500 1
Be Be1 1 0.2500 0.2500 0.2500 1
B B2 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-1183660 | CdPb3 | data_[Cd1Pb3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.2404]
_cell_length_b [6.2404]
_cell_length_c [6.2404]
_cell_angle_alpha [134.6938]
_cell_angle_beta [134.6938]
_cell_angle_gamma [66.0063]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CdPb3]
_chemical_formula_sum '[Cd1 Pb3]'
_cell_volume [120.9277]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 1 0.0000 0.0000 0.0000 1
Pb Pb1 1 0.7500 0.2500 0.5000 1
Pb Pb2 1 0.2500 0.7500 0.5000 1
Pb Pb3 1 0.5000 0.5000 0.0000 1
] |
mp_20 | mp-1218521 | Sr3TaFeO7 | data_[Sr3Ta1Fe1O7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ta 1.5000 1.4500 0.8200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [11.0188]
_cell_length_b [11.0188]
_cell_length_c [11.0188]
_cell_angle_alpha [159.1373]
_cell_angle_beta [159.1373]
_cell_angle_gamma [29.6720]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sr3TaFeO7]
_chemical_formula_sum '[Sr3 Ta1 Fe1 O7]'
_cell_volume [169.5767]
_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
[
Sr Sr0 1 0.4817 0.4817 0.0000 1
Sr Sr1 1 0.6914 0.6914 0.0000 1
Sr Sr2 1 0.3184 0.3184 0.0000 1
Ta Ta3 1 0.0972 0.0972 0.0000 1
Fe Fe4 1 0.8952 0.8952 0.0000 1
O O5 1 0.9046 0.4046 0.5000 1
O O6 1 0.4046 0.9046 0.5000 1
O O7 1 0.1016 0.6016 0.5000 1
O O8 1 0.6016 0.1016 0.5000 1
O O9 1 0.8019 0.8019 0.0000 1
O O10 1 0.1943 0.1943 0.0000 1
O O11 1 0.0076 0.0076 0.0000 1
] |
mp_20 | mp-1222428 | Lu(VFe5)2 | data_[Lu1V2Fe10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.6837]
_cell_length_b [6.3945]
_cell_length_c [6.3945]
_cell_angle_alpha [97.2977]
_cell_angle_beta [111.4830]
_cell_angle_gamma [68.5170]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Lu(VFe5)2]
_chemical_formula_sum '[Lu1 V2 Fe10]'
_cell_volume [165.8220]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 1 0.0000 0.0000 0.0000 1
V V1 1 0.0000 0.3579 0.3579 1
V V2 1 0.0000 0.6421 0.6421 1
Fe Fe3 1 0.5000 0.0000 0.5000 1
Fe Fe4 1 0.0000 0.0000 0.5000 1
Fe Fe5 1 0.5000 0.5000 0.0000 1
Fe Fe6 1 0.0000 0.5000 0.0000 1
Fe Fe7 1 0.7215 0.7785 0.2215 1
Fe Fe8 1 0.2785 0.2215 0.7785 1
Fe Fe9 1 0.5000 0.7760 0.7760 1
Fe Fe10 1 0.5000 0.2240 0.2240 1
Fe Fe11 1 0.6419 0.3581 0.6419 1
Fe Fe12 1 0.3581 0.6419 0.3581 1
] |
mp_20 | mp-1222789 | LaPrAl6 | data_[La1Pr1Al6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Pr 1.1300 1.8500 1.0600
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.6068]
_cell_length_b [6.6068]
_cell_length_c [4.6323]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LaPrAl6]
_chemical_formula_sum '[La1 Pr1 Al6]'
_cell_volume [175.1084]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 1 0.6667 0.3333 0.5000 1
Pr Pr1 1 0.3333 0.6667 0.0000 1
Al Al2 1 0.1398 0.2795 0.5000 1
Al Al3 1 0.7205 0.8602 0.5000 1
Al Al4 1 0.1398 0.8602 0.5000 1
Al Al5 1 0.8609 0.7217 0.0000 1
Al Al6 1 0.2783 0.1391 0.0000 1
Al Al7 1 0.8609 0.1391 0.0000 1
] |
mp_20 | mp-1004753 | PrB12 | data_[Pr1B12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.3707]
_cell_length_b [5.3707]
_cell_length_c [5.3707]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [PrB12]
_chemical_formula_sum '[Pr1 B12]'
_cell_volume [109.5403]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 1 0.0000 0.0000 0.0000 1
B B1 1 0.5000 0.1634 0.5000 1
B B2 1 0.5000 0.8366 0.5000 1
B B3 1 0.8366 0.5000 0.5000 1
B B4 1 0.5000 0.8366 0.1634 1
B B5 1 0.1634 0.5000 0.8366 1
B B6 1 0.8366 0.5000 0.1634 1
B B7 1 0.5000 0.5000 0.8366 1
B B8 1 0.1634 0.8366 0.5000 1
B B9 1 0.5000 0.1634 0.8366 1
B B10 1 0.5000 0.5000 0.1634 1
B B11 1 0.8366 0.1634 0.5000 1
B B12 1 0.1634 0.5000 0.5000 1
] |
mp_20 | mp-1030335 | Te4MoW | data_[Te8Mo2W2]
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
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.5589]
_cell_length_b [3.5589]
_cell_length_c [40.1126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Te4MoW]
_chemical_formula_sum '[Te8 Mo2 W2]'
_cell_volume [439.9910]
_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 0.3270 1
Te Te1 1 0.0000 0.0000 0.7028 1
Te Te2 1 0.3333 0.6667 0.0488 1
Te Te3 1 0.3333 0.6667 0.4244 1
Te Te4 1 0.3333 0.6667 0.1391 1
Te Te5 1 0.3333 0.6667 0.5150 1
Te Te6 1 0.0000 0.0000 0.2366 1
Te Te7 1 0.0000 0.0000 0.6122 1
Mo Mo8 1 0.0000 0.0000 0.0939 1
Mo Mo9 1 0.3333 0.6667 0.2818 1
W W10 1 0.0000 0.0000 0.4697 1
W W11 1 0.3333 0.6667 0.6575 1
] |
mp_20 | mp-1078458 | CrFeO3 | data_[Cr2Fe2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.1006]
_cell_length_b [5.1006]
_cell_length_c [5.4661]
_cell_angle_alpha [62.1878]
_cell_angle_beta [117.8122]
_cell_angle_gamma [119.9989]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CrFeO3]
_chemical_formula_sum '[Cr2 Fe2 O6]'
_cell_volume [103.7535]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 1 0.6533 0.3467 0.9600 1
Cr Cr1 1 0.3467 0.6533 0.0400 1
Fe Fe2 1 0.8568 0.1432 0.5704 1
Fe Fe3 1 0.1432 0.8568 0.4296 1
O O4 1 0.4469 0.2548 0.2464 1
O O5 1 0.0543 0.5531 0.2464 1
O O6 1 0.7452 0.9457 0.2464 1
O O7 1 0.5531 0.7452 0.7536 1
O O8 1 0.9457 0.4469 0.7536 1
O O9 1 0.2548 0.0543 0.7536 1
] |
mp_20 | mp-1221706 | Mn4CdS5 | data_[Mn4Cd1S5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Cd 1.6900 1.5500 1.0900
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [15.2979]
_cell_length_b [15.2979]
_cell_length_c [15.2979]
_cell_angle_alpha [13.8610]
_cell_angle_beta [13.8610]
_cell_angle_gamma [13.8610]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mn4CdS5]
_chemical_formula_sum '[Mn4 Cd1 S5]'
_cell_volume [178.8111]
_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 0.5979 0.5979 0.5979 1
Mn Mn1 1 0.1995 0.1995 0.1995 1
Mn Mn2 1 0.8005 0.8005 0.8005 1
Mn Mn3 1 0.4021 0.4021 0.4021 1
Cd Cd4 1 0.0000 0.0000 0.0000 1
S S5 1 0.7039 0.7039 0.7039 1
S S6 1 0.5000 0.5000 0.5000 1
S S7 1 0.1010 0.1010 0.1010 1
S S8 1 0.2961 0.2961 0.2961 1
S S9 1 0.8990 0.8990 0.8990 1
] |
mp_20 | mp-20363 | LiGa2Pt | data_[Li1Ga2Pt1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ga 1.8100 1.3000 0.7600
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.3635]
_cell_length_b [4.3635]
_cell_length_c [4.3635]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiGa2Pt]
_chemical_formula_sum '[Li1 Ga2 Pt1]'
_cell_volume [58.7462]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.5000 0.5000 0.5000 1
Ga Ga1 1 0.7500 0.7500 0.7500 1
Ga Ga2 1 0.2500 0.2500 0.2500 1
Pt Pt3 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-1223887 | In4As3P | data_[In4As3P1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
As 2.1800 1.1500 0.6600
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.3527]
_cell_length_b [6.0731]
_cell_length_c [8.7327]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [In4As3P]
_chemical_formula_sum '[In4 As3 P1]'
_cell_volume [230.8421]
_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
[
In In0 1 0.0000 0.0046 0.9944 1
In In1 1 0.5000 0.5017 0.2500 1
In In2 1 0.0000 0.0046 0.5056 1
In In3 1 0.5000 0.4909 0.7500 1
As As4 1 0.5000 0.7496 0.9982 1
As As5 1 0.0000 0.2489 0.2500 1
As As6 1 0.5000 0.7496 0.5018 1
P P7 1 0.0000 0.2500 0.7500 1
] |
mp_20 | mp-755524 | Li2AlFeO4 | data_[Li4Al2Fe2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.0322]
_cell_length_b [5.5506]
_cell_length_c [6.2755]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2AlFeO4]
_chemical_formula_sum '[Li4 Al2 Fe2 O8]'
_cell_volume [175.2874]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.9930 0.3338 0.2502 1
Li Li1 1 0.4930 0.6662 0.2498 1
Li Li2 1 0.9930 0.3338 0.7498 1
Li Li3 1 0.4930 0.6662 0.7502 1
Al Al4 1 0.4990 0.1672 0.0000 1
Al Al5 1 0.9990 0.8328 0.5000 1
Fe Fe6 1 0.9962 0.8347 0.0000 1
Fe Fe7 1 0.4962 0.1653 0.5000 1
O O8 1 0.8544 0.1534 0.0000 1
O O9 1 0.3753 0.8642 0.0000 1
O O10 1 0.8946 0.6817 0.2620 1
O O11 1 0.3946 0.3182 0.2380 1
O O12 1 0.8753 0.1358 0.5000 1
O O13 1 0.3544 0.8466 0.5000 1
O O14 1 0.3946 0.3182 0.7620 1
O O15 1 0.8946 0.6817 0.7380 1
] |
mp_20 | mp-1218473 | Sr3Ca(CuO3)2 | data_[Sr3Ca1Cu2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.8054]
_cell_length_b [6.8054]
_cell_length_c [6.9666]
_cell_angle_alpha [75.1825]
_cell_angle_beta [75.1825]
_cell_angle_gamma [33.6290]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sr3Ca(CuO3)2]
_chemical_formula_sum '[Sr3 Ca1 Cu2 O6]'
_cell_volume [172.1919]
_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
[
Sr Sr0 1 0.1474 0.1474 0.6763 1
Sr Sr1 1 0.8524 0.8524 0.8266 1
Sr Sr2 1 0.8517 0.8517 0.3217 1
Ca Ca3 1 0.1459 0.1459 0.1770 1
Cu Cu4 1 0.4994 0.4994 0.0062 1
Cu Cu5 1 0.5010 0.5010 0.4936 1
O O6 1 0.3454 0.3454 0.5779 1
O O7 1 0.3400 0.3400 0.0795 1
O O8 1 0.6550 0.6550 0.4116 1
O O9 1 0.6550 0.6550 0.9333 1
O O10 1 0.0037 0.0037 0.4905 1
O O11 1 0.0032 0.0032 0.0057 1
] |
mp_20 | mp-977382 | Ta2VRu | data_[Ta2V1Ru1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
V 1.6300 1.3500 0.7775
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.4743]
_cell_length_b [4.4743]
_cell_length_c [4.4743]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ta2VRu]
_chemical_formula_sum '[Ta2 V1 Ru1]'
_cell_volume [63.3365]
_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
[
Ta Ta0 1 0.7500 0.7500 0.7500 1
Ta Ta1 1 0.2500 0.2500 0.2500 1
V V2 1 0.5000 0.5000 0.5000 1
Ru Ru3 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-30247 | Mg(HO)2 | data_[Mg1H2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.1859]
_cell_length_b [3.1859]
_cell_length_c [4.7816]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mg(HO)2]
_chemical_formula_sum '[Mg1 H2 O2]'
_cell_volume [42.0307]
_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 0.0000 1
H H1 1 0.6667 0.3333 0.5787 1
H H2 1 0.3333 0.6667 0.4213 1
O O3 1 0.6667 0.3333 0.7818 1
O O4 1 0.3333 0.6667 0.2182 1
] |
mp_20 | mp-12622 | SrPdF4 | data_[Sr2Pd2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Pd 2.2000 1.4000 0.8462
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.8430]
_cell_length_b [6.8430]
_cell_length_c [6.8430]
_cell_angle_alpha [128.6484]
_cell_angle_beta [128.6484]
_cell_angle_gamma [75.5770]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SrPdF4]
_chemical_formula_sum '[Sr2 Pd2 F8]'
_cell_volume [190.1564]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.2500 0.2500 0.0000 1
Sr Sr1 1 0.7500 0.7500 0.0000 1
Pd Pd2 1 0.5000 0.0000 0.5000 1
Pd Pd3 1 0.0000 0.5000 0.5000 1
F F4 1 0.4629 0.9629 0.1614 1
F F5 1 0.1985 0.6985 0.1614 1
F F6 1 0.5371 0.0371 0.8386 1
F F7 1 0.0371 0.1985 0.5000 1
F F8 1 0.8015 0.3015 0.8386 1
F F9 1 0.3015 0.4629 0.5000 1
F F10 1 0.9629 0.8015 0.5000 1
F F11 1 0.6985 0.5371 0.5000 1
] |
mp_20 | mp-2920 | LaAlO3 | data_[La2Al2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.3932]
_cell_length_b [5.3932]
_cell_length_c [5.3932]
_cell_angle_alpha [60.2232]
_cell_angle_beta [60.2232]
_cell_angle_gamma [60.2232]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LaAlO3]
_chemical_formula_sum '[La2 Al2 O6]'
_cell_volume [111.4852]
_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 1 0.2500 0.2500 0.2500 1
La La1 1 0.7500 0.7500 0.7500 1
Al Al2 1 0.0000 0.0000 0.0000 1
Al Al3 1 0.5000 0.5000 0.5000 1
O O4 1 0.2500 0.7892 0.7108 1
O O5 1 0.7108 0.2500 0.7892 1
O O6 1 0.7892 0.7108 0.2500 1
O O7 1 0.7500 0.2108 0.2892 1
O O8 1 0.2108 0.2892 0.7500 1
O O9 1 0.2892 0.7500 0.2108 1
] |
mp_20 | mp-6982 | ErB2Rh2C | data_[Er1B2Rh2C1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
B 2.0400 0.8500 0.4100
Rh 2.2800 1.3500 0.7450
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.8236]
_cell_length_b [5.8236]
_cell_length_c [5.8236]
_cell_angle_alpha [142.0385]
_cell_angle_beta [142.0385]
_cell_angle_gamma [54.7708]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ErB2Rh2C]
_chemical_formula_sum '[Er1 B2 Rh2 C1]'
_cell_volume [74.2075]
_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
B B1 1 0.3556 0.3556 0.0000 1
B B2 1 0.6444 0.6444 0.0000 1
Rh Rh3 1 0.2500 0.7500 0.5000 1
Rh Rh4 1 0.7500 0.2500 0.5000 1
C C5 1 0.5000 0.5000 0.0000 1
] |
mp_20 | mp-1205845 | Ba2GdUO6 | data_[Ba2Gd1U1O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Gd 1.2000 1.8000 1.0750
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.2707]
_cell_length_b [6.2707]
_cell_length_c [6.2707]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba2GdUO6]
_chemical_formula_sum '[Ba2 Gd1 U1 O6]'
_cell_volume [174.3555]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.2500 0.2500 0.2500 1
Ba Ba1 1 0.7500 0.7500 0.7500 1
Gd Gd2 1 0.5000 0.5000 0.5000 1
U U3 1 0.0000 0.0000 0.0000 1
O O4 1 0.7571 0.2429 0.2429 1
O O5 1 0.2429 0.7571 0.7571 1
O O6 1 0.2429 0.7571 0.2429 1
O O7 1 0.7571 0.2429 0.7571 1
O O8 1 0.2429 0.2429 0.7571 1
O O9 1 0.7571 0.7571 0.2429 1
] |
mp_20 | mp-1096915 | Cs | data_[Cs1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.2852]
_cell_length_b [5.2852]
_cell_length_c [5.1101]
_cell_angle_alpha [73.2718]
_cell_angle_beta [73.2718]
_cell_angle_gamma [110.3300]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cs]
_chemical_formula_sum '[Cs1]'
_cell_volume [115.6162]
_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 0.0000 0.0000 0.5000 1
] |
mp_20 | mp-1227092 | CaGdAlO4 | data_[Ca1Gd1Al1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Gd 1.2000 1.8000 1.0750
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.5291]
_cell_length_b [6.5291]
_cell_length_c [6.5291]
_cell_angle_alpha [147.1255]
_cell_angle_beta [147.1255]
_cell_angle_gamma [47.1780]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaGdAlO4]
_chemical_formula_sum '[Ca1 Gd1 Al1 O4]'
_cell_volume [81.6924]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.6429 0.6429 0.0000 1
Gd Gd1 1 0.3578 0.3578 0.0000 1
Al Al2 1 0.0056 0.0056 0.0000 1
O O3 1 0.8328 0.8328 0.0000 1
O O4 1 0.1689 0.1689 0.0000 1
O O5 1 0.4960 0.9960 0.5000 1
O O6 1 0.9960 0.4960 0.5000 1
] |
mp_20 | mp-32654 | Sc2Te3 | data_[Sc4Te6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.1998]
_cell_length_b [7.1998]
_cell_length_c [7.1212]
_cell_angle_alpha [80.4021]
_cell_angle_beta [80.4021]
_cell_angle_gamma [119.7286]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sc2Te3]
_chemical_formula_sum '[Sc4 Te6]'
_cell_volume [302.3644]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 1 0.9150 0.0850 0.7500 1
Sc Sc1 1 0.0850 0.9150 0.2500 1
Sc Sc2 1 0.7507 0.2493 0.2500 1
Sc Sc3 1 0.2493 0.7507 0.7500 1
Te Te4 1 0.1642 0.3319 0.9997 1
Te Te5 1 0.8358 0.6681 0.0003 1
Te Te6 1 0.6681 0.8358 0.5003 1
Te Te7 1 0.5000 0.0000 0.0000 1
Te Te8 1 0.3319 0.1642 0.4997 1
Te Te9 1 0.0000 0.5000 0.5000 1
] |
mp_20 | mp-675634 | KBi2F7 | data_[K1Bi2F7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Bi 2.0200 1.6000 1.0350
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.9838]
_cell_length_b [4.3270]
_cell_length_c [10.7767]
_cell_angle_alpha [88.6481]
_cell_angle_beta [87.2524]
_cell_angle_gamma [63.0443]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KBi2F7]
_chemical_formula_sum '[K1 Bi2 F7]'
_cell_volume [165.3968]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.7272 0.6589 0.6706 1
Bi Bi1 1 0.9488 0.1015 0.9773 1
Bi Bi2 1 0.3731 0.1988 0.3383 1
F F3 1 0.3830 0.3243 0.8904 1
F F4 1 0.0457 0.0028 0.7775 1
F F5 1 0.0522 0.9665 0.2565 1
F F6 1 0.1294 0.0674 0.5147 1
F F7 1 0.7274 0.6137 0.3624 1
F F8 1 0.6915 0.6880 0.9849 1
F F9 1 0.3984 0.2827 0.1320 1
] |
mp_20 | mp-1215944 | Zr2Ti(PbO3)3 | data_[Zr2Ti1Pb3O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ti 1.5400 1.4000 0.8517
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [9.2435]
_cell_length_b [9.2435]
_cell_length_c [4.2270]
_cell_angle_alpha [89.5782]
_cell_angle_beta [89.5782]
_cell_angle_gamma [142.7703]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Zr2Ti(PbO3)3]
_chemical_formula_sum '[Zr2 Ti1 Pb3 O9]'
_cell_volume [218.4513]
_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
[
Zr Zr0 1 0.3582 0.6894 0.0247 1
Zr Zr1 1 0.6894 0.3582 0.0247 1
Ti Ti2 1 0.0265 0.0265 0.0470 1
Pb Pb3 1 0.2233 0.9052 0.5834 1
Pb Pb4 1 0.5788 0.5788 0.5753 1
Pb Pb5 1 0.9052 0.2233 0.5834 1
O O6 1 0.3159 0.1528 0.9829 1
O O7 1 0.6816 0.8379 0.9748 1
O O8 1 0.9963 0.4852 0.9820 1
O O9 1 0.4852 0.9963 0.9820 1
O O10 1 0.8379 0.6816 0.9748 1
O O11 1 0.1528 0.3159 0.9829 1
O O12 1 0.6414 0.3209 0.5071 1
O O13 1 0.9968 0.9968 0.4782 1
O O14 1 0.3209 0.6414 0.5071 1
] |
mp_20 | mp-1210154 | Nd3Ni3Bi4 | data_[Nd6Ni6Bi8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ni 1.9100 1.3500 0.7400
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [8.5254]
_cell_length_b [8.5254]
_cell_length_c [8.5254]
_cell_angle_alpha [109.4712]
_cell_angle_beta [109.4712]
_cell_angle_gamma [109.4712]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Nd3Ni3Bi4]
_chemical_formula_sum '[Nd6 Ni6 Bi8]'
_cell_volume [477.0079]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 1 0.1250 0.8750 0.2500 1
Nd Nd1 1 0.3750 0.6250 0.7500 1
Nd Nd2 1 0.8750 0.2500 0.1250 1
Nd Nd3 1 0.6250 0.7500 0.3750 1
Nd Nd4 1 0.2500 0.1250 0.8750 1
Nd Nd5 1 0.7500 0.3750 0.6250 1
Ni Ni6 1 0.6250 0.3750 0.2500 1
Ni Ni7 1 0.8750 0.1250 0.7500 1
Ni Ni8 1 0.3750 0.2500 0.6250 1
Ni Ni9 1 0.1250 0.7500 0.8750 1
Ni Ni10 1 0.2500 0.6250 0.3750 1
Ni Ni11 1 0.7500 0.8750 0.1250 1
Bi Bi12 1 0.3459 0.3459 0.3459 1
Bi Bi13 1 0.1541 0.5000 0.0000 1
Bi Bi14 1 0.0000 0.1541 0.5000 1
Bi Bi15 1 0.8459 0.8459 0.8459 1
Bi Bi16 1 0.5000 0.0000 0.1541 1
Bi Bi17 1 0.6541 0.5000 0.0000 1
Bi Bi18 1 0.5000 0.0000 0.6541 1
Bi Bi19 1 0.0000 0.6541 0.5000 1
] |
mp_20 | mp-16319 | Rb3Sb | data_[Rb6Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.4305]
_cell_length_b [6.4305]
_cell_length_c [11.3839]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Rb3Sb]
_chemical_formula_sum '[Rb6 Sb2]'
_cell_volume [407.6682]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.0000 0.0000 0.2500 1
Rb Rb1 1 0.0000 0.0000 0.7500 1
Rb Rb2 1 0.3333 0.6667 0.5808 1
Rb Rb3 1 0.6667 0.3333 0.0808 1
Rb Rb4 1 0.6667 0.3333 0.4192 1
Rb Rb5 1 0.3333 0.6667 0.9192 1
Sb Sb6 1 0.3333 0.6667 0.2500 1
Sb Sb7 1 0.6667 0.3333 0.7500 1
] |
mp_20 | mp-1102456 | PuSb2 | data_[Pu4Sb8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.4060]
_cell_length_b [4.4060]
_cell_length_c [17.1506]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0704]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [PuSb2]
_chemical_formula_sum '[Pu4 Sb8]'
_cell_volume [332.9339]
_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
[
Pu Pu0 1 0.6412 0.3588 0.8931 1
Pu Pu1 1 0.3588 0.6412 0.1069 1
Pu Pu2 1 0.8588 0.1412 0.3931 1
Pu Pu3 1 0.1412 0.8588 0.6069 1
Sb Sb4 1 0.6408 0.3592 0.5700 1
Sb Sb5 1 0.3592 0.6408 0.4300 1
Sb Sb6 1 0.8592 0.1408 0.0700 1
Sb Sb7 1 0.1408 0.8592 0.9300 1
Sb Sb8 1 0.6264 0.8736 0.7500 1
Sb Sb9 1 0.8736 0.6264 0.2500 1
Sb Sb10 1 0.3736 0.1264 0.2500 1
Sb Sb11 1 0.1264 0.3736 0.7500 1
] |
mp_20 | mp-1214336 | BaSmCuBO5 | data_[Ba2Sm2Cu2B2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sm 1.1700 1.8500 1.2290
Cu 1.9000 1.3500 0.8200
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.5273]
_cell_length_b [5.5273]
_cell_length_c [7.5897]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BaSmCuBO5]
_chemical_formula_sum '[Ba2 Sm2 Cu2 B2 O10]'
_cell_volume [231.8688]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0000 0.0000 0.0078 1
Ba Ba1 1 0.5000 0.5000 0.0078 1
Sm Sm2 1 0.0000 0.0000 0.5132 1
Sm Sm3 1 0.5000 0.5000 0.5132 1
Cu Cu4 1 0.5000 0.0000 0.7319 1
Cu Cu5 1 0.0000 0.5000 0.7319 1
B B6 1 0.5000 0.0000 0.2530 1
B B7 1 0.0000 0.5000 0.2530 1
O O8 1 0.1563 0.6563 0.3403 1
O O9 1 0.8437 0.3437 0.3403 1
O O10 1 0.3437 0.1563 0.3403 1
O O11 1 0.6563 0.8437 0.3403 1
O O12 1 0.5000 0.0000 0.0687 1
O O13 1 0.0000 0.5000 0.0687 1
O O14 1 0.2525 0.7525 0.7138 1
O O15 1 0.7475 0.2475 0.7138 1
O O16 1 0.2475 0.2525 0.7138 1
O O17 1 0.7525 0.7475 0.7138 1
] |
mp_20 | mp-555140 | Cs2Li3GaO4 | data_[Cs4Li6Ga2O8]
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
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [8.2604]
_cell_length_b [8.2604]
_cell_length_c [8.2604]
_cell_angle_alpha [144.1021]
_cell_angle_beta [104.3769]
_cell_angle_gamma [86.6542]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cs2Li3GaO4]
_chemical_formula_sum '[Cs4 Li6 Ga2 O8]'
_cell_volume [309.8584]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.3725 0.2386 0.6110 1
Cs Cs1 1 0.6275 0.7614 0.3890 1
Cs Cs2 1 0.8725 0.2614 0.1339 1
Cs Cs3 1 0.1275 0.7386 0.8661 1
Li Li4 1 0.4903 0.7500 0.7403 1
Li Li5 1 0.9903 0.2500 0.7403 1
Li Li6 1 0.0097 0.7500 0.2597 1
Li Li7 1 0.2500 0.7500 0.5000 1
Li Li8 1 0.5097 0.2500 0.2597 1
Li Li9 1 0.7500 0.2500 0.5000 1
Ga Ga10 1 0.7500 0.7500 0.0000 1
Ga Ga11 1 0.2500 0.2500 0.0000 1
O O12 1 0.0583 0.9436 0.6503 1
O O13 1 0.2067 0.5564 0.1147 1
O O14 1 0.7933 0.4436 0.8853 1
O O15 1 0.5583 0.9080 0.1147 1
O O16 1 0.9417 0.0564 0.3497 1
O O17 1 0.7067 0.5920 0.6503 1
O O18 1 0.4417 0.0920 0.8853 1
O O19 1 0.2933 0.4080 0.3497 1
] |
mp_20 | mp-755257 | MnOF | data_[Mn6O6F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.6140]
_cell_length_b [4.6522]
_cell_length_c [9.5322]
_cell_angle_alpha [89.0884]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MnOF]
_chemical_formula_sum '[Mn6 O6 F6]'
_cell_volume [204.5856]
_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
[
Mn Mn0 1 0.0358 0.2824 0.9169 1
Mn Mn1 1 0.9850 0.2149 0.2483 1
Mn Mn2 1 0.9851 0.2198 0.5855 1
Mn Mn3 1 0.4850 0.7851 0.7517 1
Mn Mn4 1 0.5358 0.7176 0.0831 1
Mn Mn5 1 0.4851 0.7802 0.4145 1
O O6 1 0.1736 0.0449 0.4114 1
O O7 1 0.1886 0.0825 0.7520 1
O O8 1 0.6886 0.9175 0.2480 1
O O9 1 0.6736 0.9551 0.5886 1
O O10 1 0.3361 0.5719 0.9167 1
O O11 1 0.8361 0.4281 0.0833 1
F F12 1 0.2343 0.0229 0.0835 1
F F13 1 0.7343 0.9771 0.9165 1
F F14 1 0.2883 0.5187 0.2548 1
F F15 1 0.2732 0.5529 0.5740 1
F F16 1 0.7732 0.4471 0.4260 1
F F17 1 0.7883 0.4813 0.7452 1
] |
mp_20 | mp-19205 | ErVO3 | data_[Er4V4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.2932]
_cell_length_b [5.7185]
_cell_length_c [7.6119]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ErVO3]
_chemical_formula_sum '[Er4 V4 O12]'
_cell_volume [230.4073]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 1 0.4788 0.4283 0.7500 1
Er Er1 1 0.9788 0.0717 0.2500 1
Er Er2 1 0.0212 0.9283 0.7500 1
Er Er3 1 0.5212 0.5717 0.2500 1
V V4 1 0.0000 0.5000 0.5000 1
V V5 1 0.5000 0.0000 0.5000 1
V V6 1 0.5000 0.0000 0.0000 1
V V7 1 0.0000 0.5000 0.0000 1
O O8 1 0.6926 0.3128 0.4384 1
O O9 1 0.1926 0.1872 0.5616 1
O O10 1 0.8074 0.8128 0.0616 1
O O11 1 0.3074 0.6872 0.9384 1
O O12 1 0.3074 0.6872 0.5616 1
O O13 1 0.8074 0.8128 0.4384 1
O O14 1 0.1926 0.1872 0.9384 1
O O15 1 0.6926 0.3128 0.0616 1
O O16 1 0.1237 0.4498 0.2500 1
O O17 1 0.6237 0.0502 0.7500 1
O O18 1 0.3763 0.9498 0.2500 1
O O19 1 0.8763 0.5502 0.7500 1
] |
mp_20 | mp-1215459 | YbAl3Au | data_[Yb1Al3Au1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Al 1.6100 1.2500 0.6750
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.6270]
_cell_length_b [6.6270]
_cell_length_c [6.6270]
_cell_angle_alpha [143.7191]
_cell_angle_beta [143.7191]
_cell_angle_gamma [52.2475]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [YbAl3Au]
_chemical_formula_sum '[Yb1 Al3 Au1]'
_cell_volume [101.3225]
_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 0.0035 0.0035 0.0000 1
Al Al1 1 0.7488 0.2488 0.5000 1
Al Al2 1 0.2488 0.7488 0.5000 1
Al Al3 1 0.3921 0.3921 0.0000 1
Au Au4 1 0.6068 0.6068 0.0000 1
] |
mp_20 | mp-1173084 | K2O | data_[K4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.6173]
_cell_length_b [7.6173]
_cell_length_c [7.6173]
_cell_angle_alpha [139.7393]
_cell_angle_beta [139.7393]
_cell_angle_gamma [58.2493]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K2O]
_chemical_formula_sum '[K4 O2]'
_cell_volume [182.9243]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.2999 0.2999 0.0000 1
K K1 1 0.7001 0.7001 0.0000 1
K K2 1 0.4501 0.9501 0.5000 1
K K3 1 0.0499 0.5499 0.5000 1
O O4 1 0.2500 0.7500 0.5000 1
O O5 1 0.5000 0.5000 0.0000 1
] |
mp_20 | mp-14636 | Rb2NbAgS4 | data_[Rb4Nb2Ag2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Nb 1.6000 1.4500 0.8200
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [13.9260]
_cell_length_b [12.4154]
_cell_length_c [7.5947]
_cell_angle_alpha [84.5566]
_cell_angle_beta [62.5620]
_cell_angle_gamma [32.8814]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Rb2NbAgS4]
_chemical_formula_sum '[Rb4 Nb2 Ag2 S8]'
_cell_volume [503.1665]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.0710 0.0710 0.4290 1
Rb Rb1 1 0.1790 0.1790 0.8210 1
Rb Rb2 1 0.4290 0.4290 0.0710 1
Rb Rb3 1 0.8210 0.8210 0.1790 1
Nb Nb4 1 0.0000 0.0000 0.0000 1
Nb Nb5 1 0.2500 0.2500 0.2500 1
Ag Ag6 1 0.5000 0.5000 0.5000 1
Ag Ag7 1 0.7500 0.7500 0.7500 1
S S8 1 0.0609 0.8278 0.7421 1
S S9 1 0.3692 0.7421 0.8278 1
S S10 1 0.7421 0.3692 0.0609 1
S S11 1 0.8278 0.0609 0.3692 1
S S12 1 0.1891 0.4222 0.5079 1
S S13 1 0.4222 0.1891 0.8808 1
S S14 1 0.5079 0.8808 0.1891 1
S S15 1 0.8808 0.5079 0.4222 1
] |
mp_20 | mp-1189310 | Ho3Cu3Sb4 | data_[Ho6Cu6Sb8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Cu 1.9000 1.3500 0.8200
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [8.2799]
_cell_length_b [8.2799]
_cell_length_c [8.2799]
_cell_angle_alpha [109.4712]
_cell_angle_beta [109.4712]
_cell_angle_gamma [109.4712]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ho3Cu3Sb4]
_chemical_formula_sum '[Ho6 Cu6 Sb8]'
_cell_volume [436.9673]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 1 0.8750 0.2500 0.1250 1
Ho Ho1 1 0.6250 0.7500 0.3750 1
Ho Ho2 1 0.2500 0.1250 0.8750 1
Ho Ho3 1 0.7500 0.3750 0.6250 1
Ho Ho4 1 0.1250 0.8750 0.2500 1
Ho Ho5 1 0.3750 0.6250 0.7500 1
Cu Cu6 1 0.3750 0.2500 0.6250 1
Cu Cu7 1 0.1250 0.7500 0.8750 1
Cu Cu8 1 0.2500 0.6250 0.3750 1
Cu Cu9 1 0.7500 0.8750 0.1250 1
Cu Cu10 1 0.6250 0.3750 0.2500 1
Cu Cu11 1 0.8750 0.1250 0.7500 1
Sb Sb12 1 0.6598 0.5000 0.0000 1
Sb Sb13 1 0.5000 0.0000 0.6598 1
Sb Sb14 1 0.0000 0.6598 0.5000 1
Sb Sb15 1 0.8402 0.8402 0.8402 1
Sb Sb16 1 0.5000 0.0000 0.1598 1
Sb Sb17 1 0.1598 0.5000 0.0000 1
Sb Sb18 1 0.0000 0.1598 0.5000 1
Sb Sb19 1 0.3402 0.3402 0.3402 1
] |
mp_20 | mp-971830 | U3Sb4Rh3 | data_[U6Sb8Rh6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Sb 2.0500 1.4500 0.8300
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [8.3118]
_cell_length_b [8.3118]
_cell_length_c [8.3118]
_cell_angle_alpha [109.4712]
_cell_angle_beta [109.4712]
_cell_angle_gamma [109.4712]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [U3Sb4Rh3]
_chemical_formula_sum '[U6 Sb8 Rh6]'
_cell_volume [442.0496]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 1 0.3750 0.2500 0.6250 1
U U1 1 0.1250 0.7500 0.8750 1
U U2 1 0.6250 0.3750 0.2500 1
U U3 1 0.8750 0.1250 0.7500 1
U U4 1 0.2500 0.6250 0.3750 1
U U5 1 0.7500 0.8750 0.1250 1
Sb Sb6 1 0.5000 0.0000 0.8244 1
Sb Sb7 1 0.8244 0.5000 0.0000 1
Sb Sb8 1 0.0000 0.8244 0.5000 1
Sb Sb9 1 0.6756 0.6756 0.6756 1
Sb Sb10 1 0.3244 0.5000 0.0000 1
Sb Sb11 1 0.5000 0.0000 0.3244 1
Sb Sb12 1 0.0000 0.3244 0.5000 1
Sb Sb13 1 0.1756 0.1756 0.1756 1
Rh Rh14 1 0.8750 0.2500 0.1250 1
Rh Rh15 1 0.6250 0.7500 0.3750 1
Rh Rh16 1 0.1250 0.8750 0.2500 1
Rh Rh17 1 0.3750 0.6250 0.7500 1
Rh Rh18 1 0.2500 0.1250 0.8750 1
Rh Rh19 1 0.7500 0.3750 0.6250 1
] |
mp_20 | mp-867152 | EuMgGe | data_[Eu4Mg4Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Mg 1.3100 1.5000 0.8600
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.5471]
_cell_length_b [7.6681]
_cell_length_c [8.5015]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [EuMgGe]
_chemical_formula_sum '[Eu4 Mg4 Ge4]'
_cell_volume [296.4273]
_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
[
Eu Eu0 1 0.2500 0.9826 0.6822 1
Eu Eu1 1 0.2500 0.4826 0.8178 1
Eu Eu2 1 0.7500 0.5174 0.1822 1
Eu Eu3 1 0.7500 0.0174 0.3178 1
Mg Mg4 1 0.7500 0.6444 0.5644 1
Mg Mg5 1 0.7500 0.1444 0.9356 1
Mg Mg6 1 0.2500 0.8556 0.0644 1
Mg Mg7 1 0.2500 0.3556 0.4356 1
Ge Ge8 1 0.7500 0.2737 0.6123 1
Ge Ge9 1 0.7500 0.7737 0.8877 1
Ge Ge10 1 0.2500 0.2263 0.1123 1
Ge Ge11 1 0.2500 0.7263 0.3877 1
] |
Subsets and Splits
No saved queries yet
Save your SQL queries to embed, download, and access them later. Queries will appear here once saved.