Database
stringclasses 1
value | Material ID
stringlengths 4
10
| Reduced Formula
stringlengths 1
18
| CIF
stringlengths 760
1.74k
|
|---|---|---|---|
mp_20 | mp-1104019 | Y3Pd4 | data_[Y6Pd8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.9090]
_cell_length_b [7.9090]
_cell_length_c [7.9090]
_cell_angle_alpha [114.2620]
_cell_angle_beta [114.2620]
_cell_angle_gamma [114.2620]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Y3Pd4]
_chemical_formula_sum '[Y6 Pd8]'
_cell_volume [294.6380]
_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
[
Y Y0 1 0.4044 0.0245 0.2752 1
Y Y1 1 0.0245 0.2752 0.4044 1
Y Y2 1 0.2752 0.4044 0.0245 1
Y Y3 1 0.5956 0.9755 0.7248 1
Y Y4 1 0.9755 0.7248 0.5956 1
Y Y5 1 0.7248 0.5956 0.9755 1
Pd Pd6 1 0.0000 0.0000 0.0000 1
Pd Pd7 1 0.5000 0.5000 0.5000 1
Pd Pd8 1 0.2292 0.0633 0.5514 1
Pd Pd9 1 0.0633 0.5514 0.2292 1
Pd Pd10 1 0.5514 0.2292 0.0633 1
Pd Pd11 1 0.7708 0.9367 0.4486 1
Pd Pd12 1 0.9367 0.4486 0.7708 1
Pd Pd13 1 0.4486 0.7708 0.9367 1
] |
mp_20 | mp-1102432 | Cu3AsO7 | data_[Cu3As1O7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.2582]
_cell_length_b [5.3781]
_cell_length_c [5.6494]
_cell_angle_alpha [89.8385]
_cell_angle_beta [66.4201]
_cell_angle_gamma [89.7078]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cu3AsO7]
_chemical_formula_sum '[Cu3 As1 O7]'
_cell_volume [146.4201]
_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
[
Cu Cu0 1 0.3610 0.9450 0.3900 1
Cu Cu1 1 0.3653 0.4410 0.6312 1
Cu Cu2 1 0.3644 0.4398 0.1307 1
As As3 1 0.0006 0.9780 0.0004 1
O O4 1 0.0851 0.8344 0.7057 1
O O5 1 0.0733 0.8092 0.2159 1
O O6 1 0.2066 0.2685 0.4434 1
O O7 1 0.1932 0.2624 0.9398 1
O O8 1 0.5222 0.6268 0.3252 1
O O9 1 0.5392 0.5850 0.8155 1
O O10 1 0.6614 0.0857 0.1120 1
] |
mp_20 | mp-1174024 | Li4MnCo3O8 | data_[Li4Mn1Co3O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.9263]
_cell_length_b [5.0287]
_cell_length_c [5.1428]
_cell_angle_alpha [71.1804]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4MnCo3O8]
_chemical_formula_sum '[Li4 Mn1 Co3 O8]'
_cell_volume [145.0679]
_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 0.2477 0.5000 0.5000 1
Li Li1 1 0.0000 0.0000 0.5000 1
Li Li2 1 0.7523 0.5000 0.5000 1
Li Li3 1 0.5000 0.0000 0.5000 1
Mn Mn4 1 0.5000 0.5000 0.0000 1
Co Co5 1 0.2477 0.0000 0.0000 1
Co Co6 1 0.0000 0.5000 0.0000 1
Co Co7 1 0.7523 0.0000 0.0000 1
O O8 1 0.2638 0.7350 0.7701 1
O O9 1 0.0000 0.2475 0.7688 1
O O10 1 0.7362 0.7350 0.7701 1
O O11 1 0.5000 0.2561 0.7761 1
O O12 1 0.2638 0.2650 0.2299 1
O O13 1 0.0000 0.7525 0.2312 1
O O14 1 0.7362 0.2650 0.2299 1
O O15 1 0.5000 0.7439 0.2239 1
] |
mp_20 | mp-1184409 | Gd2MgCd | data_[Gd2Mg1Cd1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Mg 1.3100 1.5000 0.8600
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.3325]
_cell_length_b [5.3325]
_cell_length_c [5.3325]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Gd2MgCd]
_chemical_formula_sum '[Gd2 Mg1 Cd1]'
_cell_volume [107.2191]
_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
[
Gd Gd0 1 0.2500 0.2500 0.2500 1
Gd Gd1 1 0.7500 0.7500 0.7500 1
Mg Mg2 1 0.0000 0.0000 0.0000 1
Cd Cd3 1 0.5000 0.5000 0.5000 1
] |
mp_20 | mp-1183484 | Ca | data_[Ca4]
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 [3.8856]
_cell_length_b [3.8856]
_cell_length_c [12.8206]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca]
_chemical_formula_sum '[Ca4]'
_cell_volume [167.6301]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0000 0.0000 0.0000 1
Ca Ca1 1 0.3333 0.6667 0.2500 1
Ca Ca2 1 0.0000 0.0000 0.5000 1
Ca Ca3 1 0.6667 0.3333 0.7500 1
] |
mp_20 | mp-30714 | Tm2Zn17 | data_[Tm2Zn17]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.7789]
_cell_length_b [6.7789]
_cell_length_c [6.7789]
_cell_angle_alpha [82.4592]
_cell_angle_beta [82.4592]
_cell_angle_gamma [82.4592]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Tm2Zn17]
_chemical_formula_sum '[Tm2 Zn17]'
_cell_volume [304.0823]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 1 0.6652 0.6652 0.6652 1
Tm Tm1 1 0.3348 0.3348 0.3348 1
Zn Zn2 1 0.3526 0.3526 0.8378 1
Zn Zn3 1 0.8378 0.3526 0.3526 1
Zn Zn4 1 0.1005 0.1005 0.1005 1
Zn Zn5 1 0.8995 0.8995 0.8995 1
Zn Zn6 1 0.0000 0.0000 0.5000 1
Zn Zn7 1 0.0000 0.5000 0.0000 1
Zn Zn8 1 0.5000 0.0000 0.0000 1
Zn Zn9 1 0.2990 0.7010 0.0000 1
Zn Zn10 1 0.7010 0.0000 0.2990 1
Zn Zn11 1 0.0000 0.2990 0.7010 1
Zn Zn12 1 0.7010 0.2990 0.0000 1
Zn Zn13 1 0.2990 0.0000 0.7010 1
Zn Zn14 1 0.0000 0.7010 0.2990 1
Zn Zn15 1 0.1622 0.6474 0.6474 1
Zn Zn16 1 0.6474 0.6474 0.1622 1
Zn Zn17 1 0.6474 0.1622 0.6474 1
Zn Zn18 1 0.3526 0.8378 0.3526 1
] |
mp_20 | mp-1205711 | La2Ru2I | data_[La4Ru4I2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ru 2.2000 1.3000 0.6610
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.3501]
_cell_length_b [4.3501]
_cell_length_c [17.7742]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [La2Ru2I]
_chemical_formula_sum '[La4 Ru4 I2]'
_cell_volume [291.2851]
_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 0.0000 0.0000 0.1060 1
La La1 1 0.0000 0.0000 0.8940 1
La La2 1 0.0000 0.0000 0.6060 1
La La3 1 0.0000 0.0000 0.3940 1
Ru Ru4 1 0.3333 0.6667 0.5053 1
Ru Ru5 1 0.6667 0.3333 0.4947 1
Ru Ru6 1 0.6667 0.3333 0.0053 1
Ru Ru7 1 0.3333 0.6667 0.9947 1
I I8 1 0.3333 0.6667 0.2500 1
I I9 1 0.6667 0.3333 0.7500 1
] |
mp_20 | mp-1222353 | LiMnRhO4 | data_[Li2Mn2Rh2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.9752]
_cell_length_b [5.9752]
_cell_length_c [5.9752]
_cell_angle_alpha [120.9946]
_cell_angle_beta [118.4186]
_cell_angle_gamma [90.5233]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiMnRhO4]
_chemical_formula_sum '[Li2 Mn2 Rh2 O8]'
_cell_volume [151.4129]
_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 0.1253 0.8753 0.2500 1
Li Li1 1 0.8747 0.1247 0.7500 1
Mn Mn2 1 0.5000 0.5000 0.5000 1
Mn Mn3 1 0.5000 0.0000 0.0000 1
Rh Rh4 1 0.5000 0.5000 0.0000 1
Rh Rh5 1 0.0000 0.5000 0.5000 1
O O6 1 0.7217 0.2557 0.4660 1
O O7 1 0.2897 0.2557 0.0340 1
O O8 1 0.7310 0.2499 0.0188 1
O O9 1 0.7310 0.7122 0.4812 1
O O10 1 0.2783 0.7443 0.5340 1
O O11 1 0.7103 0.7443 0.9660 1
O O12 1 0.2690 0.7501 0.9812 1
O O13 1 0.2690 0.2878 0.5188 1
] |
mp_20 | mp-639863 | CeGaPd2 | data_[Ce4Ga4Pd8]
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 [5.7592]
_cell_length_b [7.0934]
_cell_length_c [7.6513]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CeGaPd2]
_chemical_formula_sum '[Ce4 Ga4 Pd8]'
_cell_volume [312.5745]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 1 0.8445 0.2500 0.4657 1
Ce Ce1 1 0.1555 0.7500 0.5343 1
Ce Ce2 1 0.3445 0.7500 0.0343 1
Ce Ce3 1 0.6555 0.2500 0.9657 1
Ga Ga4 1 0.6529 0.7500 0.3819 1
Ga Ga5 1 0.3471 0.2500 0.6181 1
Ga Ga6 1 0.8471 0.7500 0.8819 1
Ga Ga7 1 0.1529 0.2500 0.1181 1
Pd Pd8 1 0.9135 0.5505 0.1792 1
Pd Pd9 1 0.5865 0.9495 0.6792 1
Pd Pd10 1 0.5865 0.5505 0.6792 1
Pd Pd11 1 0.4135 0.4495 0.3208 1
Pd Pd12 1 0.4135 0.0505 0.3208 1
Pd Pd13 1 0.9135 0.9495 0.1792 1
Pd Pd14 1 0.0865 0.0505 0.8208 1
Pd Pd15 1 0.0865 0.4495 0.8208 1
] |
mp_20 | mp-1078586 | UGaCo | data_[U3Ga3Co3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Ga 1.8100 1.3000 0.7600
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.9634]
_cell_length_b [6.6233]
_cell_length_c [6.6083]
_cell_angle_alpha [120.0747]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [UGaCo]
_chemical_formula_sum '[U3 Ga3 Co3]'
_cell_volume [150.1196]
_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
[
U U0 1 0.5000 0.5800 0.0000 1
U U1 1 0.5000 0.4210 0.4201 1
U U2 1 0.5000 0.0009 0.5799 1
Ga Ga3 1 0.0000 0.2370 0.0000 1
Ga Ga4 1 0.0000 0.7622 0.7612 1
Ga Ga5 1 0.0000 0.0010 0.2388 1
Co Co6 1 0.0000 0.3318 0.6656 1
Co Co7 1 0.0000 0.6662 0.3343 1
Co Co8 1 0.5000 0.9999 0.0000 1
] |
mp_20 | mp-1212203 | Ho5SbPd2 | data_[Ho10Sb2Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Sb 2.0500 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [8.7331]
_cell_length_b [8.7331]
_cell_length_c [8.7331]
_cell_angle_alpha [127.4758]
_cell_angle_beta [127.4758]
_cell_angle_gamma [77.4758]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ho5SbPd2]
_chemical_formula_sum '[Ho10 Sb2 Pd4]'
_cell_volume [406.8693]
_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 0.0000 0.0000 0.0000 1
Ho Ho1 1 0.5000 0.5000 0.0000 1
Ho Ho2 1 0.7992 0.2992 0.8135 1
Ho Ho3 1 0.2008 0.7008 0.1865 1
Ho Ho4 1 0.4857 0.9857 0.1865 1
Ho Ho5 1 0.2992 0.4857 0.5000 1
Ho Ho6 1 0.0143 0.2008 0.5000 1
Ho Ho7 1 0.5143 0.0143 0.8135 1
Ho Ho8 1 0.7008 0.5143 0.5000 1
Ho Ho9 1 0.9857 0.7992 0.5000 1
Sb Sb10 1 0.2500 0.2500 0.0000 1
Sb Sb11 1 0.7500 0.7500 0.0000 1
Pd Pd12 1 0.1373 0.6373 0.7747 1
Pd Pd13 1 0.8627 0.3627 0.2253 1
Pd Pd14 1 0.6373 0.8627 0.5000 1
Pd Pd15 1 0.3627 0.1373 0.5000 1
] |
mp_20 | mp-1223437 | La2Ga7Co | data_[La2Ga7Co1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ga 1.8100 1.3000 0.7600
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.2902]
_cell_length_b [4.2902]
_cell_length_c [10.6702]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [La2Ga7Co]
_chemical_formula_sum '[La2 Ga7 Co1]'
_cell_volume [196.3958]
_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 0.5000 0.0000 0.7568 1
La La1 1 0.0000 0.5000 0.2432 1
Ga Ga2 1 0.0000 0.5000 0.8799 1
Ga Ga3 1 0.5000 0.0000 0.3591 1
Ga Ga4 1 0.5000 0.0000 0.1201 1
Ga Ga5 1 0.0000 0.5000 0.6409 1
Ga Ga6 1 0.0000 0.0000 0.5000 1
Ga Ga7 1 0.0000 0.0000 0.0000 1
Ga Ga8 1 0.5000 0.5000 0.5000 1
Co Co9 1 0.5000 0.5000 0.0000 1
] |
mp_20 | mp-755127 | Ag2GeO4 | data_[Ag4Ge2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.9828]
_cell_length_b [6.7430]
_cell_length_c [6.0255]
_cell_angle_alpha [77.1654]
_cell_angle_beta [55.4464]
_cell_angle_gamma [47.3881]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ag2GeO4]
_chemical_formula_sum '[Ag4 Ge2 O8]'
_cell_volume [189.4549]
_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
[
Ag Ag0 1 0.4058 0.0942 0.4058 1
Ag Ag1 1 0.0942 0.4058 0.0942 1
Ag Ag2 1 0.8442 0.1558 0.8442 1
Ag Ag3 1 0.1558 0.8442 0.1558 1
Ge Ge4 1 0.5000 0.5000 0.5000 1
Ge Ge5 1 0.7500 0.7500 0.7500 1
O O6 1 0.4801 0.3636 0.3024 1
O O7 1 0.8539 0.3024 0.3636 1
O O8 1 0.3636 0.4801 0.8539 1
O O9 1 0.3024 0.8539 0.4801 1
O O10 1 0.9476 0.3961 0.7699 1
O O11 1 0.8864 0.7699 0.3961 1
O O12 1 0.3961 0.9476 0.8864 1
O O13 1 0.7699 0.8864 0.9476 1
] |
mp_20 | mp-29882 | CsPdCl3 | data_[Cs4Pd4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pd 2.2000 1.4000 0.8462
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [9.9411]
_cell_length_b [9.9411]
_cell_length_c [9.9411]
_cell_angle_alpha [124.7472]
_cell_angle_beta [115.0715]
_cell_angle_gamma [90.3606]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CsPdCl3]
_chemical_formula_sum '[Cs4 Pd4 Cl12]'
_cell_volume [689.4680]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.1755 0.4255 0.2500 1
Cs Cs1 1 0.8245 0.0745 0.2500 1
Cs Cs2 1 0.8245 0.5745 0.7500 1
Cs Cs3 1 0.1755 0.9255 0.7500 1
Pd Pd4 1 0.5947 0.9484 0.6463 1
Pd Pd5 1 0.4053 0.0516 0.3537 1
Pd Pd6 1 0.6979 0.5516 0.1463 1
Pd Pd7 1 0.3021 0.4484 0.8537 1
Cl Cl8 1 0.6665 0.1038 0.5627 1
Cl Cl9 1 0.3335 0.8962 0.4373 1
Cl Cl10 1 0.4589 0.3962 0.0627 1
Cl Cl11 1 0.5411 0.6038 0.9373 1
Cl Cl12 1 0.8533 0.0040 0.8493 1
Cl Cl13 1 0.1467 0.9960 0.1507 1
Cl Cl14 1 0.8453 0.4960 0.3493 1
Cl Cl15 1 0.1547 0.5040 0.6507 1
Cl Cl16 1 0.0753 0.2929 0.7823 1
Cl Cl17 1 0.9247 0.7071 0.2177 1
Cl Cl18 1 0.4894 0.2071 0.2823 1
Cl Cl19 1 0.5106 0.7929 0.7177 1
] |
mp_20 | mp-1206125 | Sm(PPd)2 | data_[Sm1P2Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
P 2.1900 1.0000 0.5500
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.7801]
_cell_length_b [5.7801]
_cell_length_c [5.7801]
_cell_angle_alpha [138.0425]
_cell_angle_beta [138.0425]
_cell_angle_gamma [60.8379]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sm(PPd)2]
_chemical_formula_sum '[Sm1 P2 Pd2]'
_cell_volume [85.3840]
_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
P P1 1 0.3880 0.3880 0.0000 1
P P2 1 0.6120 0.6120 0.0000 1
Pd Pd3 1 0.7500 0.2500 0.5000 1
Pd Pd4 1 0.2500 0.7500 0.5000 1
] |
mp_20 | mp-1187928 | Yb2ZnAg | data_[Yb2Zn1Ag1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Zn 1.6500 1.3500 0.8800
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.1510]
_cell_length_b [5.1510]
_cell_length_c [5.1510]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Yb2ZnAg]
_chemical_formula_sum '[Yb2 Zn1 Ag1]'
_cell_volume [96.6408]
_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 0.2500 0.2500 0.2500 1
Yb Yb1 1 0.7500 0.7500 0.7500 1
Zn Zn2 1 0.0000 0.0000 0.0000 1
Ag Ag3 1 0.5000 0.5000 0.5000 1
] |
mp_20 | mp-32884 | Ag2S | data_[Ag4S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [4.2415]
_cell_length_b [4.2635]
_cell_length_c [7.6796]
_cell_angle_alpha [89.1485]
_cell_angle_beta [89.5971]
_cell_angle_gamma [68.3810]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ag2S]
_chemical_formula_sum '[Ag4 S2]'
_cell_volume [129.0919]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 1 0.7635 0.7206 0.7393 1
Ag Ag1 1 0.3695 0.3214 0.9711 1
Ag Ag2 1 0.1543 0.1192 0.5066 1
Ag Ag3 1 0.7552 0.7145 0.2382 1
S S4 1 0.5434 0.5110 0.4926 1
S S5 1 0.9768 0.9259 0.9898 1
] |
mp_20 | mvc-2250 | YCu3(NiO3)4 | data_[Y1Cu3Ni4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Cu 1.9000 1.3500 0.8200
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.2994]
_cell_length_b [6.2994]
_cell_length_c [6.2994]
_cell_angle_alpha [109.4712]
_cell_angle_beta [109.4712]
_cell_angle_gamma [109.4712]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [YCu3(NiO3)4]
_chemical_formula_sum '[Y1 Cu3 Ni4 O12]'
_cell_volume [192.4273]
_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
[
Y Y0 1 0.0000 0.0000 0.0000 1
Cu Cu1 1 0.0000 0.5000 0.5000 1
Cu Cu2 1 0.5000 0.0000 0.5000 1
Cu Cu3 1 0.5000 0.5000 0.0000 1
Ni Ni4 1 0.0000 0.0000 0.5000 1
Ni Ni5 1 0.0000 0.5000 0.0000 1
Ni Ni6 1 0.5000 0.0000 0.0000 1
Ni Ni7 1 0.5000 0.5000 0.5000 1
O O8 1 0.3061 0.1375 0.8315 1
O O9 1 0.6939 0.8625 0.1685 1
O O10 1 0.6939 0.5254 0.8315 1
O O11 1 0.4746 0.1685 0.3061 1
O O12 1 0.1685 0.3061 0.4746 1
O O13 1 0.8315 0.3061 0.1375 1
O O14 1 0.8625 0.1685 0.6939 1
O O15 1 0.8315 0.6939 0.5254 1
O O16 1 0.3061 0.4746 0.1685 1
O O17 1 0.5254 0.8315 0.6939 1
O O18 1 0.1685 0.6939 0.8625 1
O O19 1 0.1375 0.8315 0.3061 1
] |
mp_20 | mp-1220988 | NaTl3S2 | data_[Na2Tl6S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tl 1.6200 1.9000 1.3325
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.2934]
_cell_length_b [7.3085]
_cell_length_c [12.3771]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaTl3S2]
_chemical_formula_sum '[Na2 Tl6 S4]'
_cell_volume [388.3747]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.7500 0.5758 0.1090 1
Na Na1 1 0.7500 0.0758 0.3910 1
Tl Tl2 1 0.2500 0.5937 0.3670 1
Tl Tl3 1 0.2500 0.0937 0.1330 1
Tl Tl4 1 0.7500 0.4009 0.6219 1
Tl Tl5 1 0.7500 0.9009 0.8781 1
Tl Tl6 1 0.2500 0.4315 0.8725 1
Tl Tl7 1 0.2500 0.9315 0.6275 1
S S8 1 0.2500 0.7502 0.0204 1
S S9 1 0.2500 0.2502 0.4796 1
S S10 1 0.7500 0.2480 0.9998 1
S S11 1 0.7500 0.7480 0.5002 1
] |
mp_20 | mp-549709 | ErBi2ClO4 | data_[Er1Bi2Cl1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Bi 2.0200 1.6000 1.0350
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.8799]
_cell_length_b [3.8799]
_cell_length_c [8.9999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ErBi2ClO4]
_chemical_formula_sum '[Er1 Bi2 Cl1 O4]'
_cell_volume [135.4824]
_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
Bi Bi1 1 0.5000 0.5000 0.2780 1
Bi Bi2 1 0.5000 0.5000 0.7220 1
Cl Cl3 1 0.0000 0.0000 0.5000 1
O O4 1 0.5000 0.0000 0.8479 1
O O5 1 0.0000 0.5000 0.8479 1
O O6 1 0.5000 0.0000 0.1520 1
O O7 1 0.0000 0.5000 0.1520 1
] |
mp_20 | mp-570631 | U(FeP)2 | data_[U1Fe2P2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.3880]
_cell_length_b [5.3880]
_cell_length_c [5.3880]
_cell_angle_alpha [138.6898]
_cell_angle_beta [138.6898]
_cell_angle_gamma [59.8481]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [U(FeP)2]
_chemical_formula_sum '[U1 Fe2 P2]'
_cell_volume [67.4721]
_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 0.0000 0.0000 0.0000 1
Fe Fe1 1 0.7500 0.2500 0.5000 1
Fe Fe2 1 0.2500 0.7500 0.5000 1
P P3 1 0.6242 0.6242 0.0000 1
P P4 1 0.3758 0.3758 0.0000 1
] |
mp_20 | mp-1114337 | Na2LiIrF6 | data_[Na2Li1Ir1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Ir 2.2000 1.3500 0.7650
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.6637]
_cell_length_b [5.6637]
_cell_length_c [5.6637]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na2LiIrF6]
_chemical_formula_sum '[Na2 Li1 Ir1 F6]'
_cell_volume [128.4627]
_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
[
Na Na0 1 0.7500 0.7500 0.7500 1
Na Na1 1 0.2500 0.2500 0.2500 1
Li Li2 1 0.5000 0.5000 0.5000 1
Ir Ir3 1 0.0000 0.0000 0.0000 1
F F4 1 0.7477 0.2523 0.2523 1
F F5 1 0.2523 0.2523 0.7477 1
F F6 1 0.2523 0.7477 0.7477 1
F F7 1 0.2523 0.7477 0.2523 1
F F8 1 0.7477 0.2523 0.7477 1
F F9 1 0.7477 0.7477 0.2523 1
] |
mp_20 | mp-570256 | Ag2HgI4 | data_[Ag2Hg1I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Hg 2.0000 1.5000 1.2450
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.5664]
_cell_length_b [6.5664]
_cell_length_c [6.5001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ag2HgI4]
_chemical_formula_sum '[Ag2 Hg1 I4]'
_cell_volume [280.2667]
_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
[
Ag Ag0 1 0.5000 0.0000 0.5000 1
Ag Ag1 1 0.0000 0.5000 0.5000 1
Hg Hg2 1 0.0000 0.0000 0.0000 1
I I3 1 0.7394 0.7394 0.2404 1
I I4 1 0.7394 0.2606 0.7596 1
I I5 1 0.2606 0.2606 0.2404 1
I I6 1 0.2606 0.7394 0.7596 1
] |
mp_20 | mp-1087504 | KZn4P3 | data_[K1Zn4P3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [11.6998]
_cell_length_b [11.6998]
_cell_length_c [11.6998]
_cell_angle_alpha [19.9607]
_cell_angle_beta [19.9607]
_cell_angle_gamma [19.9607]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KZn4P3]
_chemical_formula_sum '[K1 Zn4 P3]'
_cell_volume [163.2687]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.5000 0.5000 0.5000 1
Zn Zn1 1 0.6965 0.6965 0.6965 1
Zn Zn2 1 0.3035 0.3035 0.3035 1
Zn Zn3 1 0.9135 0.9135 0.9135 1
Zn Zn4 1 0.0865 0.0865 0.0865 1
P P5 1 0.7653 0.7653 0.7653 1
P P6 1 0.2347 0.2347 0.2347 1
P P7 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-864903 | MgTaRu2 | data_[Mg1Ta1Ru2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ta 1.5000 1.4500 0.8200
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.4332]
_cell_length_b [4.4332]
_cell_length_c [4.4332]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MgTaRu2]
_chemical_formula_sum '[Mg1 Ta1 Ru2]'
_cell_volume [61.6068]
_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 0.5000 0.5000 0.5000 1
Ta Ta1 1 0.0000 0.0000 0.0000 1
Ru Ru2 1 0.2500 0.2500 0.2500 1
Ru Ru3 1 0.7500 0.7500 0.7500 1
] |
mp_20 | mp-1212824 | Er(Co2Ge)2 | data_[Er2Co8Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Co 1.8800 1.3500 0.7683
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.2197]
_cell_length_b [7.2197]
_cell_length_c [3.7048]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Er(Co2Ge)2]
_chemical_formula_sum '[Er2 Co8 Ge4]'
_cell_volume [193.1091]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 1 0.0000 0.0000 0.0000 1
Er Er1 1 0.5000 0.5000 0.5000 1
Co Co2 1 0.5824 0.1463 0.0000 1
Co Co3 1 0.4176 0.8537 0.0000 1
Co Co4 1 0.6463 0.9176 0.5000 1
Co Co5 1 0.0824 0.3537 0.5000 1
Co Co6 1 0.3537 0.0824 0.5000 1
Co Co7 1 0.9176 0.6463 0.5000 1
Co Co8 1 0.1463 0.5824 0.0000 1
Co Co9 1 0.8537 0.4176 0.0000 1
Ge Ge10 1 0.2785 0.2785 0.0000 1
Ge Ge11 1 0.7215 0.7215 0.0000 1
Ge Ge12 1 0.7785 0.2215 0.5000 1
Ge Ge13 1 0.2215 0.7785 0.5000 1
] |
mp_20 | mp-11317 | CeFe5 | data_[Ce1Fe5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.0022]
_cell_length_b [5.0022]
_cell_length_c [4.0460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CeFe5]
_chemical_formula_sum '[Ce1 Fe5]'
_cell_volume [87.6762]
_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
Fe Fe1 1 0.0000 0.5000 0.5000 1
Fe Fe2 1 0.3333 0.6667 0.0000 1
Fe Fe3 1 0.6667 0.3333 0.0000 1
Fe Fe4 1 0.5000 0.0000 0.5000 1
Fe Fe5 1 0.5000 0.5000 0.5000 1
] |
mp_20 | mp-865421 | UGaTc2 | data_[U1Ga1Tc2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Ga 1.8100 1.3000 0.7600
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.5788]
_cell_length_b [4.5788]
_cell_length_c [4.5788]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [UGaTc2]
_chemical_formula_sum '[U1 Ga1 Tc2]'
_cell_volume [67.8795]
_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 0.0000 0.0000 0.0000 1
Ga Ga1 1 0.5000 0.5000 0.5000 1
Tc Tc2 1 0.7500 0.7500 0.7500 1
Tc Tc3 1 0.2500 0.2500 0.2500 1
] |
mp_20 | mp-1025066 | ErInCo4 | data_[Er1In1Co4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
In 1.7800 1.5500 0.9400
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.9694]
_cell_length_b [4.9694]
_cell_length_c [4.9694]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ErInCo4]
_chemical_formula_sum '[Er1 In1 Co4]'
_cell_volume [86.7759]
_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 0.7500 0.7500 0.7500 1
In In1 1 0.0000 0.0000 0.0000 1
Co Co2 1 0.3747 0.3747 0.3747 1
Co Co3 1 0.8760 0.3747 0.3747 1
Co Co4 1 0.3747 0.8760 0.3747 1
Co Co5 1 0.3747 0.3747 0.8760 1
] |
mp_20 | mp-1095134 | LaCoGe2 | data_[La2Co2Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Co 1.8800 1.3500 0.7683
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [8.5635]
_cell_length_b [8.5635]
_cell_length_c [4.3164]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [150.5696]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LaCoGe2]
_chemical_formula_sum '[La2 Co2 Ge4]'
_cell_volume [155.5371]
_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 0.8920 0.1080 0.7500 1
La La1 1 0.1080 0.8920 0.2500 1
Co Co2 1 0.6856 0.3144 0.7500 1
Co Co3 1 0.3144 0.6856 0.2500 1
Ge Ge4 1 0.5461 0.4539 0.7500 1
Ge Ge5 1 0.4539 0.5461 0.2500 1
Ge Ge6 1 0.2514 0.7486 0.7500 1
Ge Ge7 1 0.7486 0.2514 0.2500 1
] |
mp_20 | mp-1187657 | YbCeAg2 | data_[Yb1Ce1Ag2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Ce 1.1200 1.8500 1.0800
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.2425]
_cell_length_b [5.2425]
_cell_length_c [5.2425]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [YbCeAg2]
_chemical_formula_sum '[Yb1 Ce1 Ag2]'
_cell_volume [101.8804]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Yb Yb0 1 0.0000 0.0000 0.0000 1
Ce Ce1 1 0.5000 0.5000 0.5000 1
Ag Ag2 1 0.7500 0.7500 0.7500 1
Ag Ag3 1 0.2500 0.2500 0.2500 1
] |
mp_20 | mp-1184131 | Er2AgOs | data_[Er2Ag1Os1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Ag 1.9300 1.6000 1.0867
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.9069]
_cell_length_b [4.9069]
_cell_length_c [4.9069]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Er2AgOs]
_chemical_formula_sum '[Er2 Ag1 Os1]'
_cell_volume [83.5442]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 1 0.2500 0.2500 0.2500 1
Er Er1 1 0.7500 0.7500 0.7500 1
Ag Ag2 1 0.5000 0.5000 0.5000 1
Os Os3 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-866074 | NdMgAg2 | data_[Nd1Mg1Ag2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Mg 1.3100 1.5000 0.8600
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.0642]
_cell_length_b [5.0642]
_cell_length_c [5.0642]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NdMgAg2]
_chemical_formula_sum '[Nd1 Mg1 Ag2]'
_cell_volume [91.8375]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 1 0.0000 0.0000 0.0000 1
Mg Mg1 1 0.5000 0.5000 0.5000 1
Ag Ag2 1 0.7500 0.7500 0.7500 1
Ag Ag3 1 0.2500 0.2500 0.2500 1
] |
mp_20 | mp-752465 | LiVF4 | data_[Li2V2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.4801]
_cell_length_b [5.5647]
_cell_length_c [6.0366]
_cell_angle_alpha [90.1559]
_cell_angle_beta [116.6842]
_cell_angle_gamma [91.7910]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiVF4]
_chemical_formula_sum '[Li2 V2 F8]'
_cell_volume [164.3696]
_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 0.9669 0.2468 0.4464 1
Li Li1 1 0.0331 0.7532 0.5536 1
V V2 1 0.5000 0.5000 0.0000 1
V V3 1 0.0000 0.0000 0.0000 1
F F4 1 0.7645 0.7057 0.9392 1
F F5 1 0.1304 0.9654 0.3546 1
F F6 1 0.2668 0.4631 0.6473 1
F F7 1 0.2765 0.7932 0.9633 1
F F8 1 0.7235 0.2068 0.0367 1
F F9 1 0.7332 0.5369 0.3527 1
F F10 1 0.8696 0.0346 0.6454 1
F F11 1 0.2355 0.2943 0.0608 1
] |
mp_20 | mp-21229 | Eu(SiAu)2 | data_[Eu1Si2Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Si 1.9000 1.1000 0.5400
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.9661]
_cell_length_b [5.9661]
_cell_length_c [5.9661]
_cell_angle_alpha [136.8285]
_cell_angle_beta [136.8285]
_cell_angle_gamma [62.7021]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Eu(SiAu)2]
_chemical_formula_sum '[Eu1 Si2 Au2]'
_cell_volume [98.1811]
_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
[
Eu Eu0 1 0.0000 0.0000 0.0000 1
Si Si1 1 0.6148 0.6148 0.0000 1
Si Si2 1 0.3852 0.3852 0.0000 1
Au Au3 1 0.7500 0.2500 0.5000 1
Au Au4 1 0.2500 0.7500 0.5000 1
] |
mp_20 | mp-15155 | Na2Sm2Ti3O10 | data_[Na2Sm2Ti3O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sm 1.1700 1.8500 1.2290
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [14.6032]
_cell_length_b [14.6032]
_cell_length_c [14.6032]
_cell_angle_alpha [164.9029]
_cell_angle_beta [164.9029]
_cell_angle_gamma [21.4133]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na2Sm2Ti3O10]
_chemical_formula_sum '[Na2 Sm2 Ti3 O10]'
_cell_volume [211.2260]
_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
[
Na Na0 1 0.7122 0.7122 0.0000 1
Na Na1 1 0.2878 0.2878 0.0000 1
Sm Sm2 1 0.5754 0.5754 0.0000 1
Sm Sm3 1 0.4246 0.4246 0.0000 1
Ti Ti4 1 0.8540 0.8540 0.0000 1
Ti Ti5 1 0.1460 0.1460 0.0000 1
Ti Ti6 1 0.0000 0.0000 0.0000 1
O O7 1 0.3692 0.8692 0.5000 1
O O8 1 0.8692 0.3692 0.5000 1
O O9 1 0.6308 0.1308 0.5000 1
O O10 1 0.1308 0.6308 0.5000 1
O O11 1 0.7924 0.7924 0.0000 1
O O12 1 0.2076 0.2076 0.0000 1
O O13 1 0.5000 0.0000 0.5000 1
O O14 1 0.0674 0.0674 0.0000 1
O O15 1 0.9326 0.9326 0.0000 1
O O16 1 0.0000 0.5000 0.5000 1
] |
mp_20 | mp-569581 | Bi2Pt | data_[Bi2Pt1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.1599]
_cell_length_b [4.1599]
_cell_length_c [5.6076]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Bi2Pt]
_chemical_formula_sum '[Bi2 Pt1]'
_cell_volume [84.0380]
_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
[
Bi Bi0 1 0.3333 0.6667 0.2550 1
Bi Bi1 1 0.6667 0.3333 0.7450 1
Pt Pt2 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-675 | ZrW2 | data_[Zr2W4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.4222]
_cell_length_b [5.4222]
_cell_length_c [5.4222]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ZrW2]
_chemical_formula_sum '[Zr2 W4]'
_cell_volume [112.7211]
_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
[
Zr Zr0 1 0.7500 0.7500 0.7500 1
Zr Zr1 1 0.5000 0.5000 0.5000 1
W W2 1 0.1250 0.6250 0.1250 1
W W3 1 0.1250 0.1250 0.6250 1
W W4 1 0.6250 0.1250 0.1250 1
W W5 1 0.1250 0.1250 0.1250 1
] |
mp_20 | mvc-14834 | CaTiF6 | data_[Ca1Ti1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.7968]
_cell_length_b [5.7968]
_cell_length_c [5.7968]
_cell_angle_alpha [58.0018]
_cell_angle_beta [58.0018]
_cell_angle_gamma [58.0018]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaTiF6]
_chemical_formula_sum '[Ca1 Ti1 F6]'
_cell_volume [131.4264]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.5000 0.5000 0.5000 1
Ti Ti1 1 0.0000 0.0000 0.0000 1
F F2 1 0.6817 0.8658 0.2244 1
F F3 1 0.8658 0.2244 0.6817 1
F F4 1 0.7756 0.3183 0.1342 1
F F5 1 0.1342 0.7756 0.3183 1
F F6 1 0.3183 0.1342 0.7756 1
F F7 1 0.2244 0.6817 0.8658 1
] |
mp_20 | mp-38220 | RbNO3 | data_[Rb2N2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
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 [6.7640]
_cell_length_b [6.7640]
_cell_length_c [6.7640]
_cell_angle_alpha [54.1572]
_cell_angle_beta [54.1572]
_cell_angle_gamma [54.1572]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [RbNO3]
_chemical_formula_sum '[Rb2 N2 O6]'
_cell_volume [188.9781]
_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 0.0000 1
Rb Rb1 1 0.5000 0.5000 0.5000 1
N N2 1 0.7500 0.7500 0.7500 1
N N3 1 0.2500 0.2500 0.2500 1
O O4 1 0.7500 0.9561 0.5439 1
O O5 1 0.9561 0.5439 0.7500 1
O O6 1 0.0439 0.4561 0.2500 1
O O7 1 0.2500 0.0439 0.4561 1
O O8 1 0.4561 0.2500 0.0439 1
O O9 1 0.5439 0.7500 0.9561 1
] |
mp_20 | mp-559736 | VAgO3 | data_[V4Ag4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [9.4635]
_cell_length_b [9.4635]
_cell_length_c [8.1473]
_cell_angle_alpha [75.1192]
_cell_angle_beta [75.1192]
_cell_angle_gamma [22.0538]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [VAgO3]
_chemical_formula_sum '[V4 Ag4 O12]'
_cell_volume [264.4212]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 1 0.3233 0.3233 0.5616 1
V V1 1 0.8749 0.8749 0.2301 1
V V2 1 0.6776 0.6776 0.4351 1
V V3 1 0.1302 0.1302 0.7670 1
Ag Ag4 1 0.2516 0.2516 0.0402 1
Ag Ag5 1 0.0002 0.0002 0.5023 1
Ag Ag6 1 0.4514 0.4514 0.8634 1
Ag Ag7 1 0.5518 0.5518 0.1320 1
O O8 1 0.6517 0.6517 0.7043 1
O O9 1 0.7381 0.7381 0.2341 1
O O10 1 0.4090 0.4090 0.5985 1
O O11 1 0.1224 0.1224 0.9822 1
O O12 1 0.3515 0.3515 0.2886 1
O O13 1 0.8814 0.8814 0.0157 1
O O14 1 0.8141 0.8141 0.4927 1
O O15 1 0.2614 0.2614 0.7565 1
O O16 1 0.1888 0.1888 0.4976 1
O O17 1 0.9668 0.9668 0.2379 1
O O18 1 0.0378 0.0378 0.7612 1
O O19 1 0.5914 0.5914 0.4017 1
] |
mp_20 | mp-1282563 | NaCo2O3 | data_[Na2Co4O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.9968]
_cell_length_b [5.8873]
_cell_length_c [5.1760]
_cell_angle_alpha [89.9998]
_cell_angle_beta [90.0003]
_cell_angle_gamma [119.6879]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaCo2O3]
_chemical_formula_sum '[Na2 Co4 O6]'
_cell_volume [158.7524]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.3271 0.3285 0.9935 1
Na Na1 1 0.6729 0.6715 0.4935 1
Co Co2 1 0.3269 0.9884 0.5175 1
Co Co3 1 0.0043 0.6734 0.0061 1
Co Co4 1 0.9957 0.3266 0.5061 1
Co Co5 1 0.6731 0.0116 0.0175 1
O O6 1 0.0432 0.6567 0.3803 1
O O7 1 0.3293 0.9371 0.9004 1
O O8 1 0.2771 0.2918 0.4631 1
O O9 1 0.7229 0.7082 0.9631 1
O O10 1 0.6707 0.0629 0.4004 1
O O11 1 0.9568 0.3433 0.8803 1
] |
mp_20 | mp-1674 | PrSe | data_[Pr1Se1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.2671]
_cell_length_b [4.2671]
_cell_length_c [4.2671]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [PrSe]
_chemical_formula_sum '[Pr1 Se1]'
_cell_volume [54.9410]
_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
Se Se1 1 0.5000 0.5000 0.5000 1
] |
mp_20 | mp-19282 | Sr2ZnWO6 | data_[Sr2Zn1W1O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Zn 1.6500 1.3500 0.8800
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.7071]
_cell_length_b [5.7071]
_cell_length_c [5.7071]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sr2ZnWO6]
_chemical_formula_sum '[Sr2 Zn1 W1 O6]'
_cell_volume [131.4409]
_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 0.7500 0.7500 0.7500 1
Sr Sr1 1 0.2500 0.2500 0.2500 1
Zn Zn2 1 0.5000 0.5000 0.5000 1
W W3 1 0.0000 0.0000 0.0000 1
O O4 1 0.7590 0.7590 0.2410 1
O O5 1 0.7590 0.2410 0.7590 1
O O6 1 0.2410 0.7590 0.2410 1
O O7 1 0.7590 0.2410 0.2410 1
O O8 1 0.2410 0.2410 0.7590 1
O O9 1 0.2410 0.7590 0.7590 1
] |
mp_20 | mp-1078832 | ZrGaNi | data_[Zr3Ga3Ni3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ga 1.8100 1.3000 0.7600
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.8581]
_cell_length_b [6.8581]
_cell_length_c [3.5041]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ZrGaNi]
_chemical_formula_sum '[Zr3 Ga3 Ni3]'
_cell_volume [142.7299]
_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
[
Zr Zr0 1 0.4057 0.0000 0.5000 1
Zr Zr1 1 0.0000 0.4057 0.5000 1
Zr Zr2 1 0.5943 0.5943 0.5000 1
Ga Ga3 1 0.7424 0.0000 0.0000 1
Ga Ga4 1 0.0000 0.7424 0.0000 1
Ga Ga5 1 0.2576 0.2576 0.0000 1
Ni Ni6 1 0.3333 0.6667 0.0000 1
Ni Ni7 1 0.6667 0.3333 0.0000 1
Ni Ni8 1 0.0000 0.0000 0.5000 1
] |
mp_20 | mp-1217605 | TbCuPbS3 | data_[Tb2Cu2Pb2S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Cu 1.9000 1.3500 0.8200
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.8267]
_cell_length_b [6.8267]
_cell_length_c [10.2627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [146.2515]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TbCuPbS3]
_chemical_formula_sum '[Tb2 Cu2 Pb2 S6]'
_cell_volume [265.7080]
_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 0.9958 0.0042 0.4978 1
Tb Tb1 1 0.0042 0.9958 0.9978 1
Cu Cu2 1 0.4662 0.5338 0.2488 1
Cu Cu3 1 0.5338 0.4662 0.7488 1
Pb Pb4 1 0.7481 0.2519 0.2234 1
Pb Pb5 1 0.2519 0.7481 0.7234 1
S S6 1 0.0747 0.9253 0.2501 1
S S7 1 0.9253 0.0747 0.7501 1
S S8 1 0.3617 0.6383 0.4322 1
S S9 1 0.6363 0.3637 0.5662 1
S S10 1 0.3637 0.6363 0.0662 1
S S11 1 0.6383 0.3617 0.9322 1
] |
mp_20 | mp-21450 | Nd2InPd2 | data_[Nd4In2Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
In 1.7800 1.5500 0.9400
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.8771]
_cell_length_b [7.8771]
_cell_length_c [3.8884]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Nd2InPd2]
_chemical_formula_sum '[Nd4 In2 Pd4]'
_cell_volume [241.2692]
_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 0.3249 0.8249 0.5000 1
Nd Nd1 1 0.8249 0.6751 0.5000 1
Nd Nd2 1 0.1751 0.3249 0.5000 1
Nd Nd3 1 0.6751 0.1751 0.5000 1
In In4 1 0.0000 0.0000 0.0000 1
In In5 1 0.5000 0.5000 0.0000 1
Pd Pd6 1 0.3734 0.1266 0.0000 1
Pd Pd7 1 0.8734 0.3734 0.0000 1
Pd Pd8 1 0.1266 0.6266 0.0000 1
Pd Pd9 1 0.6266 0.8734 0.0000 1
] |
mp_20 | mp-755683 | Mn5NiO12 | data_[Mn5Ni1O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.0299]
_cell_length_b [5.0299]
_cell_length_c [9.7101]
_cell_angle_alpha [89.9966]
_cell_angle_beta [89.9966]
_cell_angle_gamma [120.0674]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mn5NiO12]
_chemical_formula_sum '[Mn5 Ni1 O12]'
_cell_volume [212.6074]
_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 0.1666 0.8334 0.5000 1
Mn Mn1 1 0.3333 0.6667 0.0000 1
Mn Mn2 1 0.5000 0.5000 0.5000 1
Mn Mn3 1 0.6667 0.3333 0.0000 1
Mn Mn4 1 0.8334 0.1666 0.5000 1
Ni Ni5 1 0.0000 0.0000 0.0000 1
O O6 1 0.0002 0.6725 0.9025 1
O O7 1 0.3275 0.9998 0.0975 1
O O8 1 0.1668 0.5002 0.5991 1
O O9 1 0.4998 0.8332 0.4009 1
O O10 1 0.3278 0.3278 0.9026 1
O O11 1 0.1667 0.1667 0.4010 1
O O12 1 0.6722 0.6722 0.0974 1
O O13 1 0.8333 0.8333 0.5990 1
O O14 1 0.5002 0.1668 0.5991 1
O O15 1 0.8332 0.4998 0.4009 1
O O16 1 0.9998 0.3275 0.0975 1
O O17 1 0.6725 0.0002 0.9025 1
] |
mp_20 | mp-19147 | NiCO3 | data_[Ni2C2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.6433]
_cell_length_b [5.6433]
_cell_length_c [5.6433]
_cell_angle_alpha [48.7123]
_cell_angle_beta [48.7123]
_cell_angle_gamma [48.7123]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NiCO3]
_chemical_formula_sum '[Ni2 C2 O6]'
_cell_volume [93.1107]
_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
[
Ni Ni0 1 0.0000 0.0000 0.0000 1
Ni Ni1 1 0.5000 0.5000 0.5000 1
C C2 1 0.2500 0.2500 0.2500 1
C C3 1 0.7500 0.7500 0.7500 1
O O4 1 0.5285 0.9715 0.2500 1
O O5 1 0.9715 0.2500 0.5285 1
O O6 1 0.7500 0.4715 0.0285 1
O O7 1 0.4715 0.0285 0.7500 1
O O8 1 0.0285 0.7500 0.4715 1
O O9 1 0.2500 0.5285 0.9715 1
] |
mp_20 | mp-8045 | V5P3N | data_[V10P6N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.8482]
_cell_length_b [6.8482]
_cell_length_c [5.1275]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [V5P3N]
_chemical_formula_sum '[V10 P6 N2]'
_cell_volume [208.2497]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 1 0.7687 0.7687 0.2500 1
V V1 1 0.7687 0.0000 0.7500 1
V V2 1 0.0000 0.2313 0.2500 1
V V3 1 0.0000 0.7687 0.7500 1
V V4 1 0.2313 0.2313 0.7500 1
V V5 1 0.2313 0.0000 0.2500 1
V V6 1 0.3333 0.6667 0.5000 1
V V7 1 0.6667 0.3333 0.0000 1
V V8 1 0.6667 0.3333 0.5000 1
V V9 1 0.3333 0.6667 0.0000 1
P P10 1 0.0000 0.5954 0.2500 1
P P11 1 0.0000 0.4046 0.7500 1
P P12 1 0.5954 0.5954 0.7500 1
P P13 1 0.5954 0.0000 0.2500 1
P P14 1 0.4046 0.4046 0.2500 1
P P15 1 0.4046 0.0000 0.7500 1
N N16 1 0.0000 0.0000 0.0000 1
N N17 1 0.0000 0.0000 0.5000 1
] |
mp_20 | mp-1018647 | YbNiH3 | data_[Yb1Ni1H3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.4705]
_cell_length_b [3.4705]
_cell_length_c [3.4705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [YbNiH3]
_chemical_formula_sum '[Yb1 Ni1 H3]'
_cell_volume [41.7983]
_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 0.5000 0.5000 0.5000 1
Ni Ni1 1 0.0000 0.0000 0.0000 1
H H2 1 0.0000 0.0000 0.5000 1
H H3 1 0.0000 0.5000 0.0000 1
H H4 1 0.5000 0.0000 0.0000 1
] |
mp_20 | mp-1079794 | LuSiAg | data_[Lu3Si3Ag3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Si 1.9000 1.1000 0.5400
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.9655]
_cell_length_b [6.9655]
_cell_length_c [4.1225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LuSiAg]
_chemical_formula_sum '[Lu3 Si3 Ag3]'
_cell_volume [173.2198]
_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
[
Lu Lu0 1 0.4209 0.4209 0.5000 1
Lu Lu1 1 0.5791 0.0000 0.5000 1
Lu Lu2 1 0.0000 0.5791 0.5000 1
Si Si3 1 0.6667 0.3333 0.0000 1
Si Si4 1 0.3333 0.6667 0.0000 1
Si Si5 1 0.0000 0.0000 0.5000 1
Ag Ag6 1 0.7491 0.7491 0.0000 1
Ag Ag7 1 0.2509 0.0000 0.0000 1
Ag Ag8 1 0.0000 0.2509 0.0000 1
] |
mp_20 | mp-569304 | C | data_[C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [11.9398]
_cell_length_b [11.9398]
_cell_length_c [11.9398]
_cell_angle_alpha [11.8711]
_cell_angle_beta [11.8711]
_cell_angle_gamma [11.8711]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [C]
_chemical_formula_sum '[C4]'
_cell_volume [62.6010]
_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
[
C C0 1 0.9492 0.9492 0.9492 1
C C1 1 0.2825 0.2825 0.2825 1
C C2 1 0.7175 0.7175 0.7175 1
C C3 1 0.0508 0.0508 0.0508 1
] |
mp_20 | mp-989523 | Rb2NaAsF6 | data_[Rb2Na1As1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
As 2.1800 1.1500 0.6600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.2320]
_cell_length_b [6.2320]
_cell_length_c [6.2320]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Rb2NaAsF6]
_chemical_formula_sum '[Rb2 Na1 As1 F6]'
_cell_volume [171.1487]
_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 0.7500 0.7500 0.7500 1
Rb Rb1 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
F F4 1 0.7642 0.2358 0.2358 1
F F5 1 0.2358 0.2358 0.7642 1
F F6 1 0.2358 0.7642 0.7642 1
F F7 1 0.2358 0.7642 0.2358 1
F F8 1 0.7642 0.2358 0.7642 1
F F9 1 0.7642 0.7642 0.2358 1
] |
mp_20 | mp-2484 | SmSn3 | data_[Sm1Sn3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.7574]
_cell_length_b [4.7574]
_cell_length_c [4.7574]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SmSn3]
_chemical_formula_sum '[Sm1 Sn3]'
_cell_volume [107.6755]
_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
Sn Sn1 1 0.5000 0.0000 0.5000 1
Sn Sn2 1 0.0000 0.5000 0.5000 1
Sn Sn3 1 0.5000 0.5000 0.0000 1
] |
mp_20 | mp-866811 | CaSnS3 | data_[Ca4Sn4S12]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.8435]
_cell_length_b [8.3069]
_cell_length_c [13.7908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaSnS3]
_chemical_formula_sum '[Ca4 Sn4 S12]'
_cell_volume [440.3032]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.2500 0.0619 0.1811 1
Ca Ca1 1 0.2500 0.5619 0.3189 1
Ca Ca2 1 0.7500 0.9381 0.8189 1
Ca Ca3 1 0.7500 0.4381 0.6811 1
Sn Sn4 1 0.2500 0.3214 0.9443 1
Sn Sn5 1 0.2500 0.8214 0.5557 1
Sn Sn6 1 0.7500 0.6786 0.0557 1
Sn Sn7 1 0.7500 0.1786 0.4443 1
S S8 1 0.2500 0.4823 0.1087 1
S S9 1 0.2500 0.9823 0.3913 1
S S10 1 0.7500 0.5177 0.8913 1
S S11 1 0.7500 0.0177 0.6087 1
S S12 1 0.2500 0.3573 0.5102 1
S S13 1 0.2500 0.8573 0.9898 1
S S14 1 0.7500 0.6427 0.4898 1
S S15 1 0.7500 0.1427 0.0102 1
S S16 1 0.2500 0.1983 0.7806 1
S S17 1 0.2500 0.6983 0.7194 1
S S18 1 0.7500 0.8017 0.2194 1
S S19 1 0.7500 0.3017 0.2806 1
] |
mp_20 | mp-1025536 | PrGa2Ni | data_[Pr2Ga4Ni2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ga 1.8100 1.3000 0.7600
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [9.0129]
_cell_length_b [9.0129]
_cell_length_c [4.2213]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [152.9276]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [PrGa2Ni]
_chemical_formula_sum '[Pr2 Ga4 Ni2]'
_cell_volume [156.0601]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 1 0.6422 0.3578 0.5000 1
Pr Pr1 1 0.3578 0.6422 0.5000 1
Ga Ga2 1 0.7906 0.2094 0.0000 1
Ga Ga3 1 0.2094 0.7906 0.0000 1
Ga Ga4 1 0.0000 0.0000 0.5000 1
Ga Ga5 1 0.5000 0.5000 0.0000 1
Ni Ni6 1 0.9279 0.0721 0.0000 1
Ni Ni7 1 0.0721 0.9279 0.0000 1
] |
mp_20 | mp-555984 | EuCu2SnS4 | data_[Eu2Cu4Sn2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Cu 1.9000 1.3500 0.8200
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.0913]
_cell_length_b [6.0913]
_cell_length_c [10.5065]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [116.0732]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [EuCu2SnS4]
_chemical_formula_sum '[Eu2 Cu4 Sn2 S8]'
_cell_volume [350.1601]
_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
[
Eu Eu0 1 0.4779 0.4779 0.5000 1
Eu Eu1 1 0.4779 0.4779 0.0000 1
Cu Cu2 1 0.8528 0.2812 0.8740 1
Cu Cu3 1 0.2812 0.8528 0.3740 1
Cu Cu4 1 0.2812 0.8528 0.1260 1
Cu Cu5 1 0.8528 0.2812 0.6260 1
Sn Sn6 1 0.9051 0.2088 0.2500 1
Sn Sn7 1 0.2088 0.9051 0.7500 1
S S8 1 0.4842 0.9663 0.9321 1
S S9 1 0.9663 0.4842 0.0679 1
S S10 1 0.7870 0.5863 0.7500 1
S S11 1 0.9663 0.4842 0.4321 1
S S12 1 0.1768 0.2943 0.7500 1
S S13 1 0.4842 0.9663 0.5679 1
S S14 1 0.5863 0.7870 0.2500 1
S S15 1 0.2943 0.1768 0.2500 1
] |
mp_20 | mp-2449 | NbRh3 | data_[Nb1Rh3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.9107]
_cell_length_b [3.9107]
_cell_length_c [3.9107]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NbRh3]
_chemical_formula_sum '[Nb1 Rh3]'
_cell_volume [59.8078]
_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
Rh Rh1 1 0.0000 0.5000 0.5000 1
Rh Rh2 1 0.5000 0.5000 0.0000 1
Rh Rh3 1 0.5000 0.0000 0.5000 1
] |
mp_20 | mp-1105973 | ScAgSe2 | data_[Sc4Ag4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.0334]
_cell_length_b [6.7793]
_cell_length_c [13.3284]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ScAgSe2]
_chemical_formula_sum '[Sc4 Ag4 Se8]'
_cell_volume [364.4456]
_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
[
Sc Sc0 1 0.2742 0.7102 0.6288 1
Sc Sc1 1 0.7742 0.7898 0.3712 1
Sc Sc2 1 0.7258 0.2102 0.8712 1
Sc Sc3 1 0.2258 0.2898 0.1288 1
Ag Ag4 1 0.5018 0.7052 0.8764 1
Ag Ag5 1 0.0018 0.7948 0.1236 1
Ag Ag6 1 0.4982 0.2052 0.6236 1
Ag Ag7 1 0.9982 0.2948 0.3764 1
Se Se8 1 0.7811 0.9105 0.7266 1
Se Se9 1 0.2811 0.5895 0.2734 1
Se Se10 1 0.2189 0.4105 0.7734 1
Se Se11 1 0.7189 0.0895 0.2266 1
Se Se12 1 0.7685 0.5257 0.5287 1
Se Se13 1 0.2685 0.9743 0.4713 1
Se Se14 1 0.2315 0.0257 0.9713 1
Se Se15 1 0.7315 0.4743 0.0287 1
] |
mp_20 | mp-1112669 | Cs2LiTbCl6 | data_[Cs2Li1Tb1Cl6]
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
Tb 1.1000 1.7500 0.9815
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.5281]
_cell_length_b [7.5281]
_cell_length_c [7.5281]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cs2LiTbCl6]
_chemical_formula_sum '[Cs2 Li1 Tb1 Cl6]'
_cell_volume [301.6736]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.7500 0.7500 0.7500 1
Cs Cs1 1 0.2500 0.2500 0.2500 1
Li Li2 1 0.5000 0.5000 0.5000 1
Tb Tb3 1 0.0000 0.0000 0.0000 1
Cl Cl4 1 0.7501 0.2499 0.2499 1
Cl Cl5 1 0.2499 0.2499 0.7501 1
Cl Cl6 1 0.2499 0.7501 0.7501 1
Cl Cl7 1 0.2499 0.7501 0.2499 1
Cl Cl8 1 0.7501 0.2499 0.7501 1
Cl Cl9 1 0.7501 0.7501 0.2499 1
] |
mp_20 | mp-9687 | K2PAu | data_[K4P2Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
P 2.1900 1.0000 0.5500
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.1837]
_cell_length_b [6.1837]
_cell_length_c [6.3564]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [106.3449]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K2PAu]
_chemical_formula_sum '[K4 P2 Au2]'
_cell_volume [233.2355]
_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 0.3189 0.9716 0.7500 1
K K1 1 0.6811 0.0284 0.2500 1
K K2 1 0.0284 0.6811 0.2500 1
K K3 1 0.9716 0.3189 0.7500 1
P P4 1 0.2530 0.2530 0.2500 1
P P5 1 0.7470 0.7470 0.7500 1
Au Au6 1 0.5000 0.5000 0.5000 1
Au Au7 1 0.5000 0.5000 0.0000 1
] |
mp_20 | mp-1185337 | LiHg3 | data_[Li1Hg3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.4101]
_cell_length_b [5.4101]
_cell_length_c [5.4101]
_cell_angle_alpha [129.1632]
_cell_angle_beta [129.1632]
_cell_angle_gamma [74.7481]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiHg3]
_chemical_formula_sum '[Li1 Hg3]'
_cell_volume [92.7341]
_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 0.0000 1
Hg Hg1 1 0.7500 0.2500 0.5000 1
Hg Hg2 1 0.2500 0.7500 0.5000 1
Hg Hg3 1 0.5000 0.5000 0.0000 1
] |
mp_20 | mp-867180 | Pm2S3 | data_[Pm4S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.5223]
_cell_length_b [7.5223]
_cell_length_c [7.5223]
_cell_angle_alpha [56.6552]
_cell_angle_beta [56.6552]
_cell_angle_gamma [56.6552]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Pm2S3]
_chemical_formula_sum '[Pm4 S6]'
_cell_volume [277.7229]
_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
[
Pm Pm0 1 0.8530 0.8530 0.8530 1
Pm Pm1 1 0.6470 0.6470 0.6470 1
Pm Pm2 1 0.3530 0.3530 0.3530 1
Pm Pm3 1 0.1470 0.1470 0.1470 1
S S4 1 0.9536 0.2500 0.5464 1
S S5 1 0.2500 0.5464 0.9536 1
S S6 1 0.5464 0.9536 0.2500 1
S S7 1 0.4536 0.0464 0.7500 1
S S8 1 0.7500 0.4536 0.0464 1
S S9 1 0.0464 0.7500 0.4536 1
] |
mp_20 | mp-862946 | Li2PmSi | data_[Li2Pm1Si1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Pm 1.1300 1.8500 1.1100
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.6181]
_cell_length_b [4.6181]
_cell_length_c [4.6181]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2PmSi]
_chemical_formula_sum '[Li2 Pm1 Si1]'
_cell_volume [69.6441]
_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 0.2500 0.2500 0.2500 1
Li Li1 1 0.7500 0.7500 0.7500 1
Pm Pm2 1 0.5000 0.5000 0.5000 1
Si Si3 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-1183611 | CaYb3 | data_[Ca2Yb6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Yb 1.1000 1.7500 1.0840
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.8631]
_cell_length_b [7.8631]
_cell_length_c [6.2000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaYb3]
_chemical_formula_sum '[Ca2 Yb6]'
_cell_volume [331.9802]
_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 0.3333 0.6667 0.7500 1
Ca Ca1 1 0.6667 0.3333 0.2500 1
Yb Yb2 1 0.1665 0.3330 0.2500 1
Yb Yb3 1 0.6670 0.8335 0.2500 1
Yb Yb4 1 0.1665 0.8335 0.2500 1
Yb Yb5 1 0.8335 0.6670 0.7500 1
Yb Yb6 1 0.3330 0.1665 0.7500 1
Yb Yb7 1 0.8335 0.1665 0.7500 1
] |
mp_20 | mp-1105549 | BaHfS3 | data_[Ba4Hf4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Hf 1.3000 1.5500 0.8500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.0010]
_cell_length_b [7.0953]
_cell_length_c [10.0197]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BaHfS3]
_chemical_formula_sum '[Ba4 Hf4 S12]'
_cell_volume [497.7229]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.4883 0.5473 0.2500 1
Ba Ba1 1 0.0117 0.0473 0.2500 1
Ba Ba2 1 0.5117 0.4527 0.7500 1
Ba Ba3 1 0.9883 0.9527 0.7500 1
Hf Hf4 1 0.0000 0.5000 0.0000 1
Hf Hf5 1 0.5000 0.0000 0.5000 1
Hf Hf6 1 0.0000 0.5000 0.5000 1
Hf Hf7 1 0.5000 0.0000 0.0000 1
S S8 1 0.9440 0.4992 0.2500 1
S S9 1 0.5560 0.9992 0.2500 1
S S10 1 0.0559 0.5008 0.7500 1
S S11 1 0.4441 0.0008 0.7500 1
S S12 1 0.7110 0.7110 0.9711 1
S S13 1 0.7890 0.2110 0.5289 1
S S14 1 0.2890 0.2890 0.4711 1
S S15 1 0.2110 0.7890 0.0289 1
S S16 1 0.2890 0.2890 0.0289 1
S S17 1 0.2110 0.7890 0.4711 1
S S18 1 0.7110 0.7110 0.5289 1
S S19 1 0.7890 0.2110 0.9711 1
] |
mp_20 | mp-23959 | KP(HO2)2 | data_[K2P2H4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
P 2.1900 1.0000 0.5500
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 [7.5638]
_cell_length_b [6.4406]
_cell_length_c [6.4054]
_cell_angle_alpha [72.1449]
_cell_angle_beta [54.1433]
_cell_angle_gamma [53.7118]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KP(HO2)2]
_chemical_formula_sum '[K2 P2 H4 O8]'
_cell_volume [203.4698]
_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 0.7546 0.7454 0.7454 1
K K1 1 0.5046 0.4954 0.4954 1
P P2 1 0.2350 0.2650 0.2650 1
P P3 1 0.9850 0.0150 0.0150 1
H H4 1 0.9738 0.6591 0.1031 1
H H5 1 0.2640 0.1031 0.6591 1
H H6 1 0.1469 0.9860 0.2762 1
H H7 1 0.5909 0.2762 0.9860 1
O O8 1 0.7842 0.2786 0.9816 1
O O9 1 0.9556 0.9816 0.2786 1
O O10 1 0.2684 0.2944 0.4658 1
O O11 1 0.9714 0.4658 0.2944 1
O O12 1 0.2661 0.9624 0.7979 1
O O13 1 0.9737 0.7979 0.9624 1
O O14 1 0.4521 0.2763 0.9839 1
O O15 1 0.2876 0.9839 0.2763 1
] |
mp_20 | mp-9321 | Ba2HfS4 | data_[Ba2Hf1S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Hf 1.3000 1.5500 0.8500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [8.6759]
_cell_length_b [8.6759]
_cell_length_c [8.6759]
_cell_angle_alpha [146.7346]
_cell_angle_beta [146.7346]
_cell_angle_gamma [47.7568]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba2HfS4]
_chemical_formula_sum '[Ba2 Hf1 S4]'
_cell_volume [195.6989]
_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 0.3578 0.3578 0.0000 1
Ba Ba1 1 0.6422 0.6422 0.0000 1
Hf Hf2 1 0.0000 0.0000 0.0000 1
S S3 1 0.5000 0.0000 0.5000 1
S S4 1 0.0000 0.5000 0.5000 1
S S5 1 0.8382 0.8382 0.0000 1
S S6 1 0.1618 0.1618 0.0000 1
] |
mp_20 | mp-510311 | BaZnPb | data_[Ba2Zn2Pb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zn 1.6500 1.3500 0.8800
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.8868]
_cell_length_b [4.8868]
_cell_length_c [9.8697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BaZnPb]
_chemical_formula_sum '[Ba2 Zn2 Pb2]'
_cell_volume [204.1170]
_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 0.0000 1
Ba Ba1 1 0.0000 0.0000 0.5000 1
Zn Zn2 1 0.3333 0.6667 0.7500 1
Zn Zn3 1 0.6667 0.3333 0.2500 1
Pb Pb4 1 0.3333 0.6667 0.2500 1
Pb Pb5 1 0.6667 0.3333 0.7500 1
] |
mp_20 | mp-1215517 | Zr2MnFe3 | data_[Zr2Mn1Fe3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.0262]
_cell_length_b [5.0262]
_cell_length_c [5.0262]
_cell_angle_alpha [59.3301]
_cell_angle_beta [59.3301]
_cell_angle_gamma [59.3301]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Zr2MnFe3]
_chemical_formula_sum '[Zr2 Mn1 Fe3]'
_cell_volume [88.4137]
_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 0.1246 0.1246 0.1246 1
Zr Zr1 1 0.8754 0.8754 0.8754 1
Mn Mn2 1 0.5000 0.5000 0.5000 1
Fe Fe3 1 0.5000 0.0000 0.5000 1
Fe Fe4 1 0.0000 0.5000 0.5000 1
Fe Fe5 1 0.5000 0.5000 0.0000 1
] |
mp_20 | mp-1094479 | MgZr | data_[Mg1Zr1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Zr 1.3300 1.5500 0.8600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.8048]
_cell_length_b [5.8048]
_cell_length_c [5.8048]
_cell_angle_alpha [30.6239]
_cell_angle_beta [30.6239]
_cell_angle_gamma [30.6239]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MgZr]
_chemical_formula_sum '[Mg1 Zr1]'
_cell_volume [45.0008]
_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
Zr Zr1 1 0.5000 0.5000 0.5000 1
] |
mp_20 | mp-754178 | Mn5OF11 | data_[Mn5O1F11]
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 [5.5384]
_cell_length_b [5.7999]
_cell_length_c [9.3321]
_cell_angle_alpha [107.4310]
_cell_angle_beta [90.2581]
_cell_angle_gamma [64.5877]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mn5OF11]
_chemical_formula_sum '[Mn5 O1 F11]'
_cell_volume [255.6425]
_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 0.9954 0.9858 0.3300 1
Mn Mn1 1 0.4747 0.0542 0.1615 1
Mn Mn2 1 0.7666 0.4353 0.0714 1
Mn Mn3 1 0.0060 0.9800 0.6649 1
Mn Mn4 1 0.5058 0.0131 0.8408 1
O O5 1 0.5419 0.2219 0.0333 1
F F6 1 0.0498 0.2187 0.1946 1
F F7 1 0.0299 0.1940 0.5560 1
F F8 1 0.0548 0.2145 0.8689 1
F F9 1 0.5877 0.2225 0.7419 1
F F10 1 0.5764 0.2439 0.3332 1
F F11 1 0.4252 0.8089 0.6657 1
F F12 1 0.4923 0.7844 0.9638 1
F F13 1 0.4285 0.8020 0.2488 1
F F14 1 0.8988 0.7396 0.1411 1
F F15 1 0.9899 0.7585 0.4698 1
F F16 1 0.9401 0.7778 0.7680 1
] |
mp_20 | mp-754212 | BaSr2I6 | data_[Ba1Sr2I6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [8.3710]
_cell_length_b [8.3710]
_cell_length_c [7.6404]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BaSr2I6]
_chemical_formula_sum '[Ba1 Sr2 I6]'
_cell_volume [463.6621]
_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 0.0000 0.0000 0.0000 1
Sr Sr1 1 0.3333 0.6667 0.5000 1
Sr Sr2 1 0.6667 0.3333 0.5000 1
I I3 1 0.0000 0.6541 0.7418 1
I I4 1 0.0000 0.3459 0.2582 1
I I5 1 0.3459 0.3459 0.7418 1
I I6 1 0.6541 0.6541 0.2582 1
I I7 1 0.3459 0.0000 0.2582 1
I I8 1 0.6541 0.0000 0.7418 1
] |
mp_20 | mp-770627 | Li2MnFeO4 | data_[Li4Mn2Fe2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
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 [5.9603]
_cell_length_b [5.9603]
_cell_length_c [5.9603]
_cell_angle_alpha [119.1287]
_cell_angle_beta [118.5281]
_cell_angle_gamma [92.0423]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2MnFeO4]
_chemical_formula_sum '[Li4 Mn2 Fe2 O8]'
_cell_volume [152.2626]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.5000 0.5000 0.0000 1
Li Li1 1 0.5000 0.0000 0.0000 1
Li Li2 1 0.0000 0.5000 0.5000 1
Li Li3 1 0.5000 0.5000 0.5000 1
Mn Mn4 1 0.5000 0.0000 0.5000 1
Mn Mn5 1 0.0000 0.0000 0.0000 1
Fe Fe6 1 0.0000 0.5000 0.0000 1
Fe Fe7 1 0.0000 0.0000 0.5000 1
O O8 1 0.7577 0.7625 0.5048 1
O O9 1 0.2213 0.2357 0.9856 1
O O10 1 0.7577 0.2530 0.9952 1
O O11 1 0.7501 0.2357 0.5144 1
O O12 1 0.2499 0.7643 0.4856 1
O O13 1 0.2423 0.7470 0.0048 1
O O14 1 0.7787 0.7643 0.0144 1
O O15 1 0.2423 0.2375 0.4952 1
] |
mp_20 | mp-12912 | Ba2PrRuO6 | data_[Ba2Pr1Ru1O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Pr 1.1300 1.8500 1.0600
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 [6.1033]
_cell_length_b [6.1033]
_cell_length_c [6.1033]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba2PrRuO6]
_chemical_formula_sum '[Ba2 Pr1 Ru1 O6]'
_cell_volume [160.7577]
_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
Pr Pr2 1 0.0000 0.0000 0.0000 1
Ru Ru3 1 0.5000 0.5000 0.5000 1
O O4 1 0.7295 0.7295 0.2705 1
O O5 1 0.7295 0.2705 0.7295 1
O O6 1 0.2705 0.7295 0.2705 1
O O7 1 0.7295 0.2705 0.2705 1
O O8 1 0.2705 0.2705 0.7295 1
O O9 1 0.2705 0.7295 0.7295 1
] |
mp_20 | mp-1219800 | Ni6Ge2P | data_[Ni6Ge2P1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Ge 2.0100 1.2500 0.7700
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.1667]
_cell_length_b [6.1667]
_cell_length_c [3.1980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ni6Ge2P]
_chemical_formula_sum '[Ni6 Ge2 P1]'
_cell_volume [105.3190]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 1 0.7481 0.0000 0.0000 1
Ni Ni1 1 0.0000 0.7481 0.0000 1
Ni Ni2 1 0.2519 0.2519 0.0000 1
Ni Ni3 1 0.3887 0.0000 0.5000 1
Ni Ni4 1 0.0000 0.3887 0.5000 1
Ni Ni5 1 0.6113 0.6113 0.5000 1
Ge Ge6 1 0.3333 0.6667 0.0000 1
Ge Ge7 1 0.6667 0.3333 0.0000 1
P P8 1 0.0000 0.0000 0.5000 1
] |
mp_20 | mp-34467 | Zn(GaS2)2 | data_[Zn1Ga2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.5784]
_cell_length_b [6.5784]
_cell_length_c [6.5784]
_cell_angle_alpha [133.0551]
_cell_angle_beta [133.0551]
_cell_angle_gamma [68.5676]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Zn(GaS2)2]
_chemical_formula_sum '[Zn1 Ga2 S4]'
_cell_volume [149.2738]
_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
Ga Ga1 1 0.7500 0.2500 0.5000 1
Ga Ga2 1 0.2500 0.7500 0.5000 1
S S3 1 0.6408 0.6408 0.5256 1
S S4 1 0.8848 0.3592 0.0000 1
S S5 1 0.1152 0.1152 0.4744 1
S S6 1 0.3592 0.8848 0.0000 1
] |
mp_20 | mp-4535 | PrGaO3 | data_[Pr4Ga4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.5086]
_cell_length_b [5.6095]
_cell_length_c [7.8372]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [PrGaO3]
_chemical_formula_sum '[Pr4 Ga4 O12]'
_cell_volume [242.1774]
_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
[
Pr Pr0 1 0.0116 0.9537 0.7500 1
Pr Pr1 1 0.5116 0.5463 0.2500 1
Pr Pr2 1 0.4884 0.4537 0.7500 1
Pr Pr3 1 0.9884 0.0463 0.2500 1
Ga Ga4 1 0.5000 0.0000 0.5000 1
Ga Ga5 1 0.0000 0.5000 0.5000 1
Ga Ga6 1 0.0000 0.5000 0.0000 1
Ga Ga7 1 0.5000 0.0000 0.0000 1
O O8 1 0.7120 0.2894 0.4556 1
O O9 1 0.2120 0.2106 0.5444 1
O O10 1 0.7880 0.7894 0.0444 1
O O11 1 0.2880 0.7106 0.9556 1
O O12 1 0.2880 0.7106 0.5444 1
O O13 1 0.7880 0.7894 0.4556 1
O O14 1 0.2120 0.2106 0.9556 1
O O15 1 0.7120 0.2894 0.0444 1
O O16 1 0.0824 0.4805 0.2500 1
O O17 1 0.5824 0.0195 0.7500 1
O O18 1 0.4176 0.9805 0.2500 1
O O19 1 0.9176 0.5195 0.7500 1
] |
mp_20 | mp-1209696 | Sm12Co6Pb | data_[Sm12Co6Pb1]
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
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [8.5468]
_cell_length_b [8.5468]
_cell_length_c [8.5468]
_cell_angle_alpha [109.4712]
_cell_angle_beta [109.4712]
_cell_angle_gamma [109.4712]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sm12Co6Pb]
_chemical_formula_sum '[Sm12 Co6 Pb1]'
_cell_volume [480.5996]
_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 0.8067 0.6933 0.5000 1
Sm Sm1 1 0.1933 0.3067 0.5000 1
Sm Sm2 1 0.1933 0.6933 0.8866 1
Sm Sm3 1 0.8067 0.3067 0.1134 1
Sm Sm4 1 0.6933 0.5000 0.8067 1
Sm Sm5 1 0.3067 0.5000 0.1933 1
Sm Sm6 1 0.6933 0.8866 0.1933 1
Sm Sm7 1 0.3067 0.1134 0.8067 1
Sm Sm8 1 0.5000 0.8067 0.6933 1
Sm Sm9 1 0.5000 0.1933 0.3067 1
Sm Sm10 1 0.1134 0.8067 0.3067 1
Sm Sm11 1 0.8866 0.1933 0.6933 1
Co Co12 1 0.8878 0.3878 0.5000 1
Co Co13 1 0.1122 0.6122 0.5000 1
Co Co14 1 0.3878 0.5000 0.8878 1
Co Co15 1 0.6122 0.5000 0.1122 1
Co Co16 1 0.5000 0.8878 0.3878 1
Co Co17 1 0.5000 0.1122 0.6122 1
Pb Pb18 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-13385 | TmAg(PSe3)2 | data_[Tm2Ag2P4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.6400]
_cell_length_b [6.6400]
_cell_length_c [15.0967]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TmAg(PSe3)2]
_chemical_formula_sum '[Tm2 Ag2 P4 Se12]'
_cell_volume [576.4250]
_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
[
Tm Tm0 1 0.0000 0.0000 0.7500 1
Tm Tm1 1 0.0000 0.0000 0.2500 1
Ag Ag2 1 0.3333 0.6667 0.7500 1
Ag Ag3 1 0.6667 0.3333 0.2500 1
P P4 1 0.6667 0.3333 0.6747 1
P P5 1 0.6667 0.3333 0.8253 1
P P6 1 0.3333 0.6667 0.3253 1
P P7 1 0.3333 0.6667 0.1747 1
Se Se8 1 0.0222 0.3422 0.1307 1
Se Se9 1 0.6578 0.6799 0.1307 1
Se Se10 1 0.3201 0.9778 0.1307 1
Se Se11 1 0.6578 0.9778 0.3693 1
Se Se12 1 0.3201 0.3422 0.3693 1
Se Se13 1 0.0222 0.6799 0.3693 1
Se Se14 1 0.9778 0.6578 0.8693 1
Se Se15 1 0.3422 0.3201 0.8693 1
Se Se16 1 0.6799 0.0222 0.8693 1
Se Se17 1 0.3422 0.0222 0.6307 1
Se Se18 1 0.6799 0.6578 0.6307 1
Se Se19 1 0.9778 0.3201 0.6307 1
] |
mp_20 | mp-865422 | YbTmRh2 | data_[Yb1Tm1Rh2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Tm 1.2500 1.7500 1.0950
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.7447]
_cell_length_b [4.7447]
_cell_length_c [4.7447]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [YbTmRh2]
_chemical_formula_sum '[Yb1 Tm1 Rh2]'
_cell_volume [75.5279]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Yb Yb0 1 0.0000 0.0000 0.0000 1
Tm Tm1 1 0.5000 0.5000 0.5000 1
Rh Rh2 1 0.2500 0.2500 0.2500 1
Rh Rh3 1 0.7500 0.7500 0.7500 1
] |
mp_20 | mp-17112 | K3Ge4Au | data_[K6Ge8Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ge 2.0100 1.2500 0.7700
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.1953]
_cell_length_b [6.7118]
_cell_length_c [12.1758]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K3Ge4Au]
_chemical_formula_sum '[K6 Ge8 Au2]'
_cell_volume [506.2903]
_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 0.4217 0.5000 0.5000 1
K K1 1 0.5783 0.0000 0.0000 1
K K2 1 0.1688 0.0000 0.2372 1
K K3 1 0.1688 0.0000 0.7628 1
K K4 1 0.8312 0.5000 0.2628 1
K K5 1 0.8312 0.5000 0.7372 1
Ge Ge6 1 0.9423 0.2074 0.5000 1
Ge Ge7 1 0.6727 0.0000 0.6145 1
Ge Ge8 1 0.3273 0.5000 0.1145 1
Ge Ge9 1 0.3273 0.5000 0.8855 1
Ge Ge10 1 0.0577 0.7074 0.0000 1
Ge Ge11 1 0.0577 0.2926 0.0000 1
Ge Ge12 1 0.6727 0.0000 0.3855 1
Ge Ge13 1 0.9423 0.7926 0.5000 1
Au Au14 1 0.6908 0.5000 0.0000 1
Au Au15 1 0.3092 0.0000 0.5000 1
] |
mp_20 | mp-768 | TmAl3 | data_[Tm1Al3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.2226]
_cell_length_b [4.2226]
_cell_length_c [4.2226]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TmAl3]
_chemical_formula_sum '[Tm1 Al3]'
_cell_volume [75.2896]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 1 0.0000 0.0000 0.0000 1
Al Al1 1 0.0000 0.5000 0.5000 1
Al Al2 1 0.5000 0.5000 0.0000 1
Al Al3 1 0.5000 0.0000 0.5000 1
] |
mp_20 | mp-21293 | Li3In2 | data_[Li3In2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.6264]
_cell_length_b [5.6264]
_cell_length_c [5.6264]
_cell_angle_alpha [49.9894]
_cell_angle_beta [49.9894]
_cell_angle_gamma [49.9893]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3In2]
_chemical_formula_sum '[Li3 In2]'
_cell_volume [96.1533]
_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 0.5962 0.5962 0.5962 1
Li Li1 1 0.4038 0.4038 0.4038 1
Li Li2 1 0.0000 0.0000 0.0000 1
In In3 1 0.2089 0.2089 0.2089 1
In In4 1 0.7911 0.7911 0.7911 1
] |
mp_20 | mp-862748 | Sr2MnZn2(AsO)2 | data_[Sr2Mn1Zn2As2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mn 1.5500 1.4000 0.6483
Zn 1.6500 1.3500 0.8800
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.1995]
_cell_length_b [4.1995]
_cell_length_c [9.8901]
_cell_angle_alpha [102.2604]
_cell_angle_beta [102.2604]
_cell_angle_gamma [90.0067]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sr2MnZn2(AsO)2]
_chemical_formula_sum '[Sr2 Mn1 Zn2 As2 O2]'
_cell_volume [166.3641]
_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 0.5865 0.5865 0.1730 1
Sr Sr1 1 0.4135 0.4135 0.8270 1
Mn Mn2 1 1.0000 0.0000 0.0000 1
Zn Zn3 1 0.7500 0.2500 0.5000 1
Zn Zn4 1 0.2500 0.7500 0.5000 1
As As5 1 0.1686 0.1686 0.3374 1
As As6 1 0.8314 0.8314 0.6626 1
O O7 1 0.5000 0.0000 0.0000 1
O O8 1 0.0000 0.5000 0.0000 1
] |
mp_20 | mp-1298446 | Ca2MnGaO5 | data_[Ca4Mn2Ga2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
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 [5.3751]
_cell_length_b [5.6174]
_cell_length_c [8.4417]
_cell_angle_alpha [109.4106]
_cell_angle_beta [108.5465]
_cell_angle_gamma [90.2909]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca2MnGaO5]
_chemical_formula_sum '[Ca4 Mn2 Ga2 O10]'
_cell_volume [226.1643]
_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 0.6103 0.1385 0.2187 1
Ca Ca1 1 0.3925 0.8614 0.7807 1
Ca Ca2 1 0.1067 0.5824 0.2178 1
Ca Ca3 1 0.8882 0.4181 0.7826 1
Mn Mn4 1 0.9867 0.0006 0.9998 1
Mn Mn5 1 0.4848 0.4998 0.9999 1
Ga Ga6 1 0.2810 0.1851 0.5047 1
Ga Ga7 1 0.7760 0.8155 0.4952 1
O O8 1 0.6314 0.1273 0.4993 1
O O9 1 0.1321 0.8727 0.5005 1
O O10 1 0.3164 0.4291 0.7240 1
O O11 1 0.5915 0.5707 0.2767 1
O O12 1 0.7956 0.7696 0.7028 1
O O13 1 0.0882 0.2296 0.2975 1
O O14 1 0.2510 0.7751 0.0331 1
O O15 1 0.2279 0.2367 0.9731 1
O O16 1 0.7239 0.2326 0.9660 1
O O17 1 0.7477 0.7552 0.0276 1
] |
mp_20 | mp-972540 | SmYZn2 | data_[Sm1Y1Zn2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Y 1.2200 1.8000 1.0400
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.1148]
_cell_length_b [5.1148]
_cell_length_c [5.1148]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SmYZn2]
_chemical_formula_sum '[Sm1 Y1 Zn2]'
_cell_volume [94.6167]
_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
Y Y1 1 0.5000 0.5000 0.5000 1
Zn Zn2 1 0.7500 0.7500 0.7500 1
Zn Zn3 1 0.2500 0.2500 0.2500 1
] |
mp_20 | mp-1215562 | Zn3CdO4 | data_[Zn3Cd1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cd 1.6900 1.5500 1.0900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.3643]
_cell_length_b [3.3643]
_cell_length_c [11.0241]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Zn3CdO4]
_chemical_formula_sum '[Zn3 Cd1 O4]'
_cell_volume [108.0596]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 1 0.6667 0.3333 0.2505 1
Zn Zn1 1 0.0000 0.0000 0.0138 1
Zn Zn2 1 0.0000 0.0000 0.4871 1
Cd Cd3 1 0.6667 0.3333 0.7553 1
O O4 1 0.6667 0.3333 0.9589 1
O O5 1 0.6667 0.3333 0.4319 1
O O6 1 0.0000 0.0000 0.6668 1
O O7 1 0.0000 0.0000 0.1956 1
] |
mp_20 | mp-648086 | GdGa2Co | data_[Gd2Ga4Co2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Ga 1.8100 1.3000 0.7600
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.9829]
_cell_length_b [4.1370]
_cell_length_c [9.2144]
_cell_angle_alpha [103.0197]
_cell_angle_beta [90.0233]
_cell_angle_gamma [89.9957]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [GdGa2Co]
_chemical_formula_sum '[Gd2 Ga4 Co2]'
_cell_volume [147.9253]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 1 0.0015 0.1385 0.2819 1
Gd Gd1 1 0.0020 0.8609 0.7177 1
Ga Ga2 1 0.5024 0.2920 0.5829 1
Ga Ga3 1 0.5029 0.7081 0.4169 1
Ga Ga4 1 0.0018 0.5006 1.0000 1
Ga Ga5 1 0.5010 0.0034 0.9998 1
Co Co6 1 0.5017 0.4288 0.8502 1
Co Co7 1 0.5021 0.5793 0.1498 1
] |
mp_20 | mp-8621 | K2PtSe2 | data_[K2Pt1Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pt 2.2800 1.3500 0.8050
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.4823]
_cell_length_b [6.4823]
_cell_length_c [6.4823]
_cell_angle_alpha [145.7981]
_cell_angle_beta [109.9019]
_cell_angle_gamma [80.3591]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K2PtSe2]
_chemical_formula_sum '[K2 Pt1 Se2]'
_cell_volume [140.5756]
_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 0.2994 0.7994 0.5000 1
K K1 1 0.7006 0.2006 0.5000 1
Pt Pt2 1 0.0000 0.0000 0.0000 1
Se Se3 1 0.7803 0.5000 0.2803 1
Se Se4 1 0.2197 0.5000 0.7197 1
] |
mp_20 | mp-560531 | BaWO4 | data_[Ba2W2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.9028]
_cell_length_b [4.1970]
_cell_length_c [7.8411]
_cell_angle_alpha [75.2475]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BaWO4]
_chemical_formula_sum '[Ba2 W2 O8]'
_cell_volume [187.8547]
_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 0.8218 0.3230 1
Ba Ba1 1 0.7500 0.1782 0.6770 1
W W2 1 0.7500 0.3530 0.1773 1
W W3 1 0.2500 0.6470 0.8227 1
O O4 1 0.4716 0.6834 0.6490 1
O O5 1 0.5284 0.3166 0.3510 1
O O6 1 0.0284 0.6834 0.6490 1
O O7 1 0.2500 0.0808 0.8370 1
O O8 1 0.9716 0.3166 0.3510 1
O O9 1 0.5000 0.5000 0.0000 1
O O10 1 0.7500 0.9192 0.1630 1
O O11 1 0.0000 0.5000 0.0000 1
] |
mp_20 | mvc-9843 | HoMgTi2O6 | data_[Ho2Mg2Ti4O12]
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
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.2437]
_cell_length_b [5.4862]
_cell_length_c [7.6129]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [HoMgTi2O6]
_chemical_formula_sum '[Ho2 Mg2 Ti4 O12]'
_cell_volume [219.0089]
_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 0.0159 0.6814 0.0000 1
Ho Ho1 1 0.5159 0.3186 0.5000 1
Mg Mg2 1 0.4882 0.2002 0.0000 1
Mg Mg3 1 0.9882 0.7998 0.5000 1
Ti Ti4 1 0.0012 0.2416 0.7503 1
Ti Ti5 1 0.0012 0.2416 0.2497 1
Ti Ti6 1 0.5012 0.7584 0.2503 1
Ti Ti7 1 0.5012 0.7584 0.7497 1
O O8 1 0.1076 0.1952 0.5000 1
O O9 1 0.1926 0.9478 0.8107 1
O O10 1 0.1926 0.9478 0.1893 1
O O11 1 0.3144 0.4410 0.8118 1
O O12 1 0.3144 0.4410 0.1882 1
O O13 1 0.3717 0.7117 0.5000 1
O O14 1 0.6076 0.8048 0.0000 1
O O15 1 0.6926 0.0522 0.3107 1
O O16 1 0.6926 0.0522 0.6893 1
O O17 1 0.8144 0.5590 0.6882 1
O O18 1 0.8144 0.5590 0.3118 1
O O19 1 0.8717 0.2883 0.0000 1
] |
mp_20 | mp-753081 | Li3(CuO)4 | data_[Li3Cu4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
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 [6.3431]
_cell_length_b [6.3431]
_cell_length_c [6.3431]
_cell_angle_alpha [145.8016]
_cell_angle_beta [97.1758]
_cell_angle_gamma [92.7506]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3(CuO)4]
_chemical_formula_sum '[Li3 Cu4 O4]'
_cell_volume [136.9807]
_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 0.5980 0.8585 0.7395 1
Li Li1 1 0.8732 0.5000 0.3732 1
Li Li2 1 0.8811 0.1415 0.7395 1
Cu Cu3 1 0.2499 0.1583 0.0916 1
Cu Cu4 1 0.5705 0.1520 0.4185 1
Cu Cu5 1 0.9333 0.8417 0.0916 1
Cu Cu6 1 0.2666 0.8480 0.4185 1
O O7 1 0.5536 0.2943 0.2593 1
O O8 1 0.9425 0.0000 0.9425 1
O O9 1 0.5645 0.0000 0.5645 1
O O10 1 0.9650 0.7057 0.2593 1
] |
mp_20 | mp-760891 | Cu3OF5 | data_[Cu6O2F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
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 [7.5126]
_cell_length_b [4.5946]
_cell_length_c [5.9140]
_cell_angle_alpha [93.7392]
_cell_angle_beta [89.2372]
_cell_angle_gamma [89.2918]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cu3OF5]
_chemical_formula_sum '[Cu6 O2 F10]'
_cell_volume [203.6611]
_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
[
Cu Cu0 1 0.0074 0.9816 0.9904 1
Cu Cu1 1 0.9929 0.5303 0.5244 1
Cu Cu2 1 0.3307 0.0049 0.3320 1
Cu Cu3 1 0.6769 0.5130 0.1916 1
Cu Cu4 1 0.3245 0.5110 0.8358 1
Cu Cu5 1 0.6687 0.9867 0.6588 1
O O6 1 0.1065 0.6962 0.7995 1
O O7 1 0.7724 0.6989 0.4720 1
F F8 1 0.2231 0.2003 0.0115 1
F F9 1 0.1137 0.7989 0.3142 1
F F10 1 0.4444 0.7021 0.1468 1
F F11 1 0.2195 0.3035 0.5188 1
F F12 1 0.5511 0.2080 0.3470 1
F F13 1 0.4452 0.7954 0.6503 1
F F14 1 0.9018 0.2863 0.1879 1
F F15 1 0.5560 0.2972 0.8534 1
F F16 1 0.8828 0.1948 0.6808 1
F F17 1 0.7824 0.7907 0.9848 1
] |
mp_20 | mp-1183123 | Ac3Lu | data_[Ac6Lu2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Lu 1.2700 1.7500 1.0010
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.8194]
_cell_length_b [7.8194]
_cell_length_c [6.3073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ac3Lu]
_chemical_formula_sum '[Ac6 Lu2]'
_cell_volume [333.9770]
_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
[
Ac Ac0 1 0.8297 0.1703 0.7500 1
Ac Ac1 1 0.3405 0.1703 0.7500 1
Ac Ac2 1 0.8297 0.6595 0.7500 1
Ac Ac3 1 0.1703 0.8297 0.2500 1
Ac Ac4 1 0.6595 0.8297 0.2500 1
Ac Ac5 1 0.1703 0.3405 0.2500 1
Lu Lu6 1 0.6667 0.3333 0.2500 1
Lu Lu7 1 0.3333 0.6667 0.7500 1
] |
mp_20 | mp-1184738 | HoErIn2 | data_[Ho1Er1In2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Er 1.2400 1.7500 1.0300
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.2770]
_cell_length_b [5.2770]
_cell_length_c [5.2770]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [HoErIn2]
_chemical_formula_sum '[Ho1 Er1 In2]'
_cell_volume [103.9056]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 1 0.0000 0.0000 0.0000 1
Er Er1 1 0.5000 0.5000 0.5000 1
In In2 1 0.2500 0.2500 0.2500 1
In In3 1 0.7500 0.7500 0.7500 1
] |
mp_20 | mp-1187409 | Th2CuTc | data_[Th2Cu1Tc1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Cu 1.9000 1.3500 0.8200
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.0564]
_cell_length_b [5.0564]
_cell_length_c [5.0564]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Th2CuTc]
_chemical_formula_sum '[Th2 Cu1 Tc1]'
_cell_volume [91.4121]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Th Th0 1 0.2500 0.2500 0.2500 1
Th Th1 1 0.7500 0.7500 0.7500 1
Cu Cu2 1 0.5000 0.5000 0.5000 1
Tc Tc3 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-1189143 | NaNdFeWO6 | data_[Na2Nd2Fe2W2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nd 1.1400 1.8500 1.2765
Fe 1.8300 1.4000 0.8525
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.5561]
_cell_length_b [5.6015]
_cell_length_c [8.1117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3114]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaNdFeWO6]
_chemical_formula_sum '[Na2 Nd2 Fe2 W2 O12]'
_cell_volume [252.4509]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.7448 0.9927 0.4980 1
Na Na1 1 0.2552 0.4927 0.5020 1
Nd Nd2 1 0.7597 0.0623 0.0013 1
Nd Nd3 1 0.2403 0.5623 0.9987 1
Fe Fe4 1 0.7514 0.5179 0.2587 1
Fe Fe5 1 0.2486 0.0179 0.7413 1
W W6 1 0.7432 0.5123 0.7380 1
W W7 1 0.2568 0.0123 0.2620 1
O O8 1 0.9506 0.7843 0.8095 1
O O9 1 0.0494 0.2843 0.1905 1
O O10 1 0.9762 0.8079 0.1924 1
O O11 1 0.0238 0.3079 0.8076 1
O O12 1 0.4612 0.7019 0.7223 1
O O13 1 0.5388 0.2019 0.2777 1
O O14 1 0.5667 0.2197 0.7172 1
O O15 1 0.4333 0.7197 0.2828 1
O O16 1 0.6608 0.4875 0.9882 1
O O17 1 0.3392 0.9875 0.0118 1
O O18 1 0.8313 0.5385 0.5174 1
O O19 1 0.1687 0.0385 0.4826 1
] |
mp_20 | mp-9919 | LiZnSb | data_[Li2Zn2Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.4648]
_cell_length_b [4.4648]
_cell_length_c [7.2381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiZnSb]
_chemical_formula_sum '[Li2 Zn2 Sb2]'
_cell_volume [124.9563]
_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 0.0000 0.0000 0.6746 1
Li Li1 1 0.0000 0.0000 0.1746 1
Zn Zn2 1 0.3333 0.6667 0.0119 1
Zn Zn3 1 0.6667 0.3333 0.5119 1
Sb Sb4 1 0.6667 0.3333 0.8945 1
Sb Sb5 1 0.3333 0.6667 0.3945 1
] |
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