Database
stringclasses 6
values | Material ID
stringlengths 4
12
| Reduced Formula
stringlengths 1
25
| CIF
stringlengths 759
8.78k
|
|---|---|---|---|
ALEX_PBE
|
agm004975963
|
ZnNi(AsO3)2
|
data_[Zn4Ni4As8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ni 1.9100 1.3500 0.7400
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.4633]
_cell_length_b [10.6239]
_cell_length_c [6.2708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.9653]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZnNi(AsO3)2]
_chemical_formula_sum '[Zn4 Ni4 As8 O24]'
_cell_volume [647.8880]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.2191 0.7500 1
Ni Ni1 4 0.0000 0.2386 0.2500 1
As As2 8 0.2304 0.4166 0.6985 1
O O3 8 0.1018 0.1521 0.1083 1
O O4 8 0.1111 0.2877 0.6148 1
O O5 8 0.2053 0.4706 0.3858 1
]
|
ALEX_PBE
|
agm001404069
|
BaErInPb
|
data_[Ba4Er4In4Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Er 1.2400 1.7500 1.0300
In 1.7800 1.5500 0.9400
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [8.0650]
_cell_length_b [8.0650]
_cell_length_c [8.0650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [BaErInPb]
_chemical_formula_sum '[Ba4 Er4 In4 Pb4]'
_cell_volume [524.5813]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.5000 1
Er Er1 4 0.0000 0.0000 0.0000 1
In In2 4 0.2500 0.2500 0.7500 1
Pb Pb3 4 0.2500 0.2500 0.2500 1
]
|
ALEX_PBE
|
agm005211196
|
DyHfIrRh
|
data_[Dy1Hf1Ir1Rh1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Hf 1.3000 1.5500 0.8500
Ir 2.2000 1.3500 0.7650
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.3261]
_cell_length_b [3.3261]
_cell_length_c [6.8426]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [DyHfIrRh]
_chemical_formula_sum '[Dy1 Hf1 Ir1 Rh1]'
_cell_volume [75.6980]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 1 0.0000 0.0000 0.8586 1
Hf Hf1 1 0.0000 0.0000 0.3550 1
Ir Ir2 1 0.5000 0.5000 0.1326 1
Rh Rh3 1 0.5000 0.5000 0.5818 1
]
|
ALEX_PBE
|
agm003542176
|
La3Pm3Pr
|
data_[La6Pm6Pr2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Pm 1.1300 1.8500 1.1100
Pr 1.1300 1.8500 1.0600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [9.9163]
_cell_length_b [9.9163]
_cell_length_c [5.9751]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [La3Pm3Pr]
_chemical_formula_sum '[La6 Pm6 Pr2]'
_cell_volume [508.8337]
_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 6 0.0964 0.4733 0.2500 1
Pm Pm1 6 0.0474 0.2345 0.7500 1
Pr Pr2 2 0.3333 0.6667 0.7500 1
]
|
ALEX_PBE
|
agm003006814
|
K(PPb)2
|
data_[K2P4Pb4]
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
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [8.1697]
_cell_length_b [8.1697]
_cell_length_c [4.5388]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [K(PPb)2]
_chemical_formula_sum '[K2 P4 Pb4]'
_cell_volume [302.9386]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.0000 1
P P1 4 0.0971 0.4029 0.0000 1
Pb Pb2 4 0.1366 0.6366 0.5000 1
]
|
ALEX_SCAN
|
agm002632494
|
ZrAlI2
|
data_[Zr4Al4I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Al 1.6100 1.2500 0.6750
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.2099]
_cell_length_b [7.2099]
_cell_length_c [7.2099]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [ZrAlI2]
_chemical_formula_sum '[Zr4 Al4 I8]'
_cell_volume [374.7912]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.0000 0.0000 0.5000 1
Al Al1 4 0.0000 0.0000 0.0000 1
I I2 8 0.2500 0.2500 0.2500 1
]
|
ALEX_PBE
|
agm005068769
|
NbRuPbO6
|
data_[Nb4Ru4Pb4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Ru 2.2000 1.3000 0.6610
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.2009]
_cell_length_b [7.4169]
_cell_length_c [10.5883]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [NbRuPbO6]
_chemical_formula_sum '[Nb4 Ru4 Pb4 O24]'
_cell_volume [565.5022]
_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
[
Nb Nb0 4 0.0000 0.0000 0.0000 1
Ru Ru1 4 0.2500 0.2500 0.2500 1
Pb Pb2 4 0.0000 0.2500 0.7148 1
O O3 16 0.1918 0.5550 0.8694 1
O O4 4 0.0000 0.2500 0.3107 1
O O5 4 0.0000 0.2500 0.9303 1
]
|
ALEX_PBE
|
agm004570777
|
Ca2Cu2PdO6
|
data_[Ca6Cu6Pd3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cu 1.9000 1.3500 0.8200
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.7569]
_cell_length_b [5.7569]
_cell_length_c [15.5258]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca2Cu2PdO6]
_chemical_formula_sum '[Ca6 Cu6 Pd3 O18]'
_cell_volume [445.6152]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 6 0.0000 0.0000 0.2036 1
Cu Cu1 6 0.0000 0.0000 0.4106 1
Pd Pd2 3 0.0000 0.0000 0.0000 1
O O3 18 0.0322 0.5161 0.7548 1
]
|
ALEX_PBE
|
agm001447544
|
K2CaAlBi
|
data_[K2Ca1Al1Bi1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [6.5982]
_cell_length_b [6.5982]
_cell_length_c [5.4537]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [K2CaAlBi]
_chemical_formula_sum '[K2 Ca1 Al1 Bi1]'
_cell_volume [237.4344]
_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 2 0.0000 0.5000 0.0000 1
Ca Ca1 1 0.0000 0.0000 0.5000 1
Al Al2 1 0.5000 0.5000 0.0000 1
Bi Bi3 1 0.5000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm003571531
|
InAg3F6
|
data_[In6Ag18F36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [10.0700]
_cell_length_b [10.0700]
_cell_length_c [11.6225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [InAg3F6]
_chemical_formula_sum '[In6 Ag18 F36]'
_cell_volume [1020.6723]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 6 0.0000 0.0000 0.0000 1
Ag Ag1 18 0.0000 0.2206 0.2500 1
F F2 36 0.0142 0.1731 0.8887 1
]
|
ALEX_PBE
|
agm005627252
|
Pm2SmHg6
|
data_[Pm2Sm1Hg6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Sm 1.1700 1.8500 1.2290
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [8.7166]
_cell_length_b [8.7166]
_cell_length_c [3.4709]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [Pm2SmHg6]
_chemical_formula_sum '[Pm2 Sm1 Hg6]'
_cell_volume [228.3813]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pm Pm0 2 0.3333 0.6667 0.0000 1
Sm Sm1 1 0.0000 0.0000 0.0000 1
Hg Hg2 6 0.0000 0.3330 0.5000 1
]
|
ALEX_PBE
|
agm005077017
|
CdTcSbO6
|
data_[Cd2Tc2Sb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Tc 1.9000 1.3500 0.7417
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [5.3121]
_cell_length_b [5.3121]
_cell_length_c [9.6930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [CdTcSbO6]
_chemical_formula_sum '[Cd2 Tc2 Sb2 O12]'
_cell_volume [236.8722]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.0000 0.0000 0.0000 1
Tc Tc1 2 0.3333 0.6667 0.2500 1
Sb Sb2 2 0.3333 0.6667 0.7500 1
O O3 12 0.0059 0.3705 0.1387 1
]
|
ALEX_PBE
|
agm003719134
|
BaCd3Ga
|
data_[Ba4Cd12Ga4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cd 1.6900 1.5500 1.0900
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9255]
_cell_length_b [6.7717]
_cell_length_c [11.0918]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.2905]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaCd3Ga]
_chemical_formula_sum '[Ba4 Cd12 Ga4]'
_cell_volume [547.1971]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2427 0.6908 0.2378 1
Cd Cd1 4 0.0520 0.2009 0.1461 1
Cd Cd2 4 0.2789 0.0685 0.0357 1
Cd Cd3 4 0.4617 0.1960 0.3780 1
Ga Ga4 4 0.2116 0.0403 0.4507 1
]
|
OQMD
|
523730
|
Cs2ScRu
|
data_[Cs8Sc4Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sc 1.3600 1.6000 0.8850
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.7938]
_cell_length_b [7.7938]
_cell_length_c [7.7938]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2ScRu]
_chemical_formula_sum '[Cs8 Sc4 Ru4]'
_cell_volume [473.4278]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Sc Sc1 4 0.0000 0.0000 0.0000 1
Ru Ru2 4 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm003574755
|
Sn(SbSe2)3
|
data_[Sn2Sb6Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Sb 2.0500 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.6125]
_cell_length_b [4.0173]
_cell_length_c [13.0307]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6947]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sn(SbSe2)3]
_chemical_formula_sum '[Sn2 Sb6 Se12]'
_cell_volume [585.2301]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 2 0.1652 0.2500 0.4671 1
Sb Sb1 2 0.0567 0.7500 0.8170 1
Sb Sb2 2 0.3531 0.2500 0.9446 1
Sb Sb3 2 0.4183 0.7500 0.3576 1
Se Se4 2 0.0075 0.2500 0.6288 1
Se Se5 2 0.1189 0.2500 0.9693 1
Se Se6 2 0.2526 0.2500 0.2817 1
Se Se7 2 0.2711 0.7500 0.7820 1
Se Se8 2 0.3756 0.7500 0.5485 1
Se Se9 2 0.4216 0.7500 0.1031 1
]
|
ALEX_PBE
|
agm004685850
|
La3Y3ErSe8
|
data_[La9Y9Er3Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Y 1.2200 1.8000 1.0400
Er 1.2400 1.7500 1.0300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.2878]
_cell_length_b [8.2878]
_cell_length_c [20.8182]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [La3Y3ErSe8]
_chemical_formula_sum '[La9 Y9 Er3 Se24]'
_cell_volume [1238.3720]
_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
[
La La0 9 0.0000 0.5000 0.0000 1
Y Y1 9 0.0000 0.5000 0.5000 1
Er Er2 3 0.0000 0.0000 0.5000 1
Se Se3 18 0.0012 0.5006 0.7553 1
Se Se4 6 0.0000 0.0000 0.2443 1
]
|
ALEX_PBE
|
agm001176083
|
DyGaRh4
|
data_[Dy4Ga4Rh16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ga 1.8100 1.3000 0.7600
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.3940]
_cell_length_b [7.3940]
_cell_length_c [7.3940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [DyGaRh4]
_chemical_formula_sum '[Dy4 Ga4 Rh16]'
_cell_volume [404.2383]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.2500 0.2500 0.7500 1
Ga Ga1 4 0.0000 0.0000 0.0000 1
Rh Rh2 16 0.1258 0.1258 0.3742 1
]
|
ALEX_PBE
|
agm006062517
|
Mn3SbPd6
|
data_[Mn6Sb2Pd12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Sb 2.0500 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.4165]
_cell_length_b [4.1359]
_cell_length_c [9.1704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.3366]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Mn3SbPd6]
_chemical_formula_sum '[Mn6 Sb2 Pd12]'
_cell_volume [318.3079]
_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
[
Mn Mn0 2 0.0504 0.7500 0.3972 1
Mn Mn1 2 0.1481 0.2500 0.1865 1
Mn Mn2 2 0.2483 0.7500 0.9766 1
Sb Sb3 2 0.4425 0.7500 0.6316 1
Pd Pd4 2 0.0367 0.2500 0.8974 1
Pd Pd5 2 0.1259 0.7500 0.6873 1
Pd Pd6 2 0.2460 0.2500 0.4832 1
Pd Pd7 2 0.3292 0.7500 0.2765 1
Pd Pd8 2 0.3401 0.2500 0.7965 1
Pd Pd9 2 0.4382 0.2500 0.0878 1
]
|
OQMD
|
434227
|
GdGe2Rh
|
data_[Gd4Ge8Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Ge 2.0100 1.2500 0.7700
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.6519]
_cell_length_b [6.6519]
_cell_length_c [6.6519]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [GdGe2Rh]
_chemical_formula_sum '[Gd4 Ge8 Rh4]'
_cell_volume [294.3257]
_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
[
Gd Gd0 4 0.0000 0.0000 0.5000 1
Ge Ge1 8 0.2500 0.2500 0.2500 1
Rh Rh2 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm003450658
|
PuU2N4
|
data_[Pu4U8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
U 1.3800 1.7500 0.9913
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.4252]
_cell_length_b [11.2490]
_cell_length_c [10.5671]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [PuU2N4]
_chemical_formula_sum '[Pu4 U8 N16]'
_cell_volume [407.1481]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pu Pu0 4 0.0000 0.3865 0.2500 1
U U1 8 0.0000 0.1303 0.0719 1
N N2 8 0.0000 0.2329 0.6061 1
N N3 4 0.0000 0.0306 0.2500 1
N N4 4 0.0000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm003393753
|
Pa2P2Rh
|
data_[Pa4P4Rh2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pa 1.5000 1.8000 1.0400
P 2.1900 1.0000 0.5500
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.6227]
_cell_length_b [3.9184]
_cell_length_c [9.8048]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3239]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Pa2P2Rh]
_chemical_formula_sum '[Pa4 P4 Rh2]'
_cell_volume [207.3109]
_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
[
Pa Pa0 2 0.1921 0.2500 0.3947 1
Pa Pa1 2 0.4016 0.2500 0.8260 1
P P2 2 0.1099 0.7500 0.1831 1
P P3 2 0.3125 0.7500 0.6082 1
Rh Rh4 2 0.1434 0.7500 0.9369 1
]
|
ALEX_PBE
|
agm005680738
|
La2Dy6Sc
|
data_[La4Dy12Sc2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Dy 1.2200 1.7500 1.1310
Sc 1.3600 1.6000 0.8850
]
_symmetry_space_group_name_H-M [C222]
_cell_length_a [6.1593]
_cell_length_b [10.6158]
_cell_length_c [8.7767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [21]
_chemical_formula_structural [La2Dy6Sc]
_chemical_formula_sum '[La4 Dy12 Sc2]'
_cell_volume [573.8666]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.2500 0.2500 0.3484 1
Dy Dy1 8 0.2458 0.4227 0.6801 1
Dy Dy2 4 0.0000 0.1670 0.0000 1
Sc Sc3 2 0.0000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm004535985
|
Sr2In4RhAu3
|
data_[Sr2In4Rh1Au3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
In 1.7800 1.5500 0.9400
Rh 2.2800 1.3500 0.7450
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.6136]
_cell_length_b [4.6136]
_cell_length_c [11.7052]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Sr2In4RhAu3]
_chemical_formula_sum '[Sr2 In4 Rh1 Au3]'
_cell_volume [249.1499]
_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 2 0.0000 0.5000 0.2421 1
In In1 2 0.0000 0.5000 0.8771 1
In In2 1 0.0000 0.0000 0.5000 1
In In3 1 0.5000 0.5000 0.5000 1
Rh Rh4 1 0.5000 0.5000 0.0000 1
Au Au5 2 0.0000 0.5000 0.6431 1
Au Au6 1 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm001594968
|
CrTc2PdO
|
data_[Cr1Tc2Pd1O1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Tc 1.9000 1.3500 0.7417
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.0264]
_cell_length_b [4.0264]
_cell_length_c [4.2250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CrTc2PdO]
_chemical_formula_sum '[Cr1 Tc2 Pd1 O1]'
_cell_volume [68.4939]
_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
[
Cr Cr0 1 0.5000 0.5000 0.5000 1
Tc Tc1 2 0.0000 0.5000 0.0000 1
Pd Pd2 1 0.0000 0.0000 0.5000 1
O O3 1 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm002768569
|
LiSc2F
|
data_[Li3Sc6F3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sc 1.3600 1.6000 0.8850
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.0698]
_cell_length_b [3.0698]
_cell_length_c [28.0157]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LiSc2F]
_chemical_formula_sum '[Li3 Sc6 F3]'
_cell_volume [228.6405]
_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
[
Li Li0 3 0.0000 0.0000 0.0000 1
Sc Sc1 6 0.0000 0.0000 0.8957 1
F F2 3 -0.0000 -0.0000 0.5000 1
]
|
ALEX_PBE
|
agm005039383
|
KMgNpS3
|
data_[K2Mg2Np2S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mg 1.3100 1.5000 0.8600
Np 1.3600 1.7500 1.0000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.7430]
_cell_length_b [4.1363]
_cell_length_c [9.7517]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9764]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KMgNpS3]
_chemical_formula_sum '[K2 Mg2 Np2 S6]'
_cell_volume [339.0361]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.3002 0.2500 0.7847 1
Mg Mg1 2 0.4130 0.2500 0.3920 1
Np Np2 2 0.1659 0.7500 0.1402 1
S S3 2 0.0404 0.7500 0.8524 1
S S4 2 0.3033 0.7500 0.4614 1
S S5 2 0.3821 0.2500 0.1391 1
]
|
ALEX_PBE
|
agm005096764
|
RbInSnF6
|
data_[Rb1In1Sn1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
In 1.7800 1.5500 0.9400
Sn 1.9600 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P312]
_cell_length_a [6.2138]
_cell_length_b [6.2138]
_cell_length_c [5.6091]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [149]
_chemical_formula_structural [RbInSnF6]
_chemical_formula_sum '[Rb1 In1 Sn1 F6]'
_cell_volume [187.5618]
_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 0.6667 0.3333 0.0000 1
In In1 1 0.3333 0.6667 0.5000 1
Sn Sn2 1 0.0000 0.0000 0.5000 1
F F3 6 0.0600 0.3688 0.7048 1
]
|
ALEX_PBE
|
agm005684398
|
La3Y3Si4
|
data_[La6Y6Si8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Y 1.2200 1.8000 1.0400
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.2251]
_cell_length_b [10.6481]
_cell_length_c [11.2862]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [La3Y3Si4]
_chemical_formula_sum '[La6 Y6 Si8]'
_cell_volume [507.7619]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0000 0.2315 0.2481 1
La La1 2 0.5000 0.0000 0.1673 1
Y Y2 4 0.5000 0.1760 0.5064 1
Y Y3 2 0.5000 0.0000 0.8192 1
Si Si4 4 0.0000 0.1143 0.9860 1
Si Si5 2 0.0000 0.0000 0.4079 1
Si Si6 2 0.0000 0.0000 0.6245 1
]
|
ALEX_PBE
|
agm002724127
|
CsPRh2
|
data_[Cs4P4Rh8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
P 2.1900 1.0000 0.5500
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.6807]
_cell_length_b [6.6807]
_cell_length_c [6.6807]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CsPRh2]
_chemical_formula_sum '[Cs4 P4 Rh8]'
_cell_volume [298.1688]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.0000 0.5000 1
P P1 4 0.0000 0.0000 0.0000 1
Rh Rh2 8 0.2500 0.2500 0.2500 1
]
|
ALEX_PBE
|
agm004788774
|
RbNp(MnTe2)2
|
data_[Rb2Np2Mn4Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Np 1.3600 1.7500 1.0000
Mn 1.5500 1.4000 0.6483
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [7.4057]
_cell_length_b [7.4057]
_cell_length_c [11.5338]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [RbNp(MnTe2)2]
_chemical_formula_sum '[Rb2 Np2 Mn4 Te8]'
_cell_volume [632.5739]
_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 2 0.0000 0.0000 0.0000 1
Np Np1 2 0.0000 0.0000 0.5000 1
Mn Mn2 4 0.0000 0.5000 0.2500 1
Te Te3 8 0.2183 0.2183 0.3315 1
]
|
ALEX_PBE
|
agm006076674
|
Ba(Tb2Se3)2
|
data_[Ba4Tb16Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Tb 1.1000 1.7500 0.9815
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.1785]
_cell_length_b [13.5946]
_cell_length_c [21.3914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ba(Tb2Se3)2]
_chemical_formula_sum '[Ba4 Tb16 Se24]'
_cell_volume [1215.1281]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.1591 0.7500 1
Tb Tb1 8 0.0000 0.0947 0.1260 1
Tb Tb2 8 0.0000 0.3619 0.0389 1
Se Se3 8 0.0000 0.2677 0.5863 1
Se Se4 8 0.0000 0.4592 0.1569 1
Se Se5 4 0.0000 0.0000 0.0000 1
Se Se6 4 0.0000 0.1615 0.2500 1
]
|
OQMD
|
432934
|
K2HgO4
|
data_[K16Hg8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.1817]
_cell_length_b [10.1817]
_cell_length_c [10.1817]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [K2HgO4]
_chemical_formula_sum '[K16 Hg8 O32]'
_cell_volume [1055.5104]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 16 0.1250 0.1250 0.1250 1
Hg Hg1 8 0.0000 0.0000 0.5000 1
O O2 32 0.1155 0.1155 0.3845 1
]
|
ALEX_PBE
|
agm003634686
|
Er2ZrTe
|
data_[Er2Zr1Te1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Zr 1.3300 1.5500 0.8600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.7014]
_cell_length_b [3.7014]
_cell_length_c [9.5301]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Er2ZrTe]
_chemical_formula_sum '[Er2 Zr1 Te1]'
_cell_volume [113.0723]
_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 2 0.0000 0.0000 0.2679 1
Zr Zr1 1 0.6667 0.3333 0.0000 1
Te Te2 1 0.6667 0.3333 0.5000 1
]
|
ALEX_PBE
|
agm004624551
|
Rb3Nd2ScO6
|
data_[Rb6Nd4Sc2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Nd 1.1400 1.8500 1.2765
Sc 1.3600 1.6000 0.8850
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.1363]
_cell_length_b [10.6318]
_cell_length_c [6.8721]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2426]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Rb3Nd2ScO6]
_chemical_formula_sum '[Rb6 Nd4 Sc2 O12]'
_cell_volume [428.1866]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.1636 0.5000 1
Rb Rb1 2 0.0000 0.5000 0.5000 1
Nd Nd2 4 0.0000 0.3332 0.0000 1
Sc Sc3 2 0.0000 0.0000 0.0000 1
O O4 8 0.2133 0.1548 0.1759 1
O O5 4 0.2487 0.5000 0.1761 1
]
|
ALEX_PBE
|
agm002736321
|
HfMo2Se
|
data_[Hf4Mo8Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Mo 2.1600 1.4500 0.7750
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.4516]
_cell_length_b [6.4516]
_cell_length_c [6.4516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [HfMo2Se]
_chemical_formula_sum '[Hf4 Mo8 Se4]'
_cell_volume [268.5375]
_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
[
Hf Hf0 4 0.0000 0.0000 0.0000 1
Mo Mo1 8 0.2500 0.2500 0.2500 1
Se Se2 4 0.0000 0.0000 0.5000 1
]
|
QE_TB
|
JQE-622799
|
ZnMoO
|
data_[Zn1Mo1O1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [2.5094]
_cell_length_b [2.5094]
_cell_length_c [4.8851]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [ZnMoO]
_chemical_formula_sum '[Zn1 Mo1 O1]'
_cell_volume [26.6403]
_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 0.6542 1
Mo Mo1 1 0.0000 0.0000 0.0536 1
O O2 1 0.3333 0.6667 0.2922 1
]
|
ALEX_PBE
|
agm005573089
|
La2(PrNd)3
|
data_[La8Pr12Nd12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Pr 1.1300 1.8500 1.0600
Nd 1.1400 1.8500 1.2765
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.6260]
_cell_length_b [17.4325]
_cell_length_c [18.4518]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [La2(PrNd)3]
_chemical_formula_sum '[La8 Pr12 Nd12]'
_cell_volume [1166.3467]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 8 0.0000 0.2399 0.1536 1
Pr Pr1 8 0.0000 0.3465 0.5021 1
Pr Pr2 4 0.0000 0.4047 0.2500 1
Nd Nd3 8 0.0000 0.0019 0.6019 1
Nd Nd4 4 0.0000 0.4055 0.7500 1
]
|
ALEX_PBE
|
agm004263340
|
Tl2FeHg
|
data_[Tl4Fe2Hg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Fe 1.8300 1.4000 0.8525
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.0650]
_cell_length_b [4.7289]
_cell_length_c [13.4603]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Tl2FeHg]
_chemical_formula_sum '[Tl4 Fe2 Hg2]'
_cell_volume [195.0963]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 2 0.0000 0.0000 0.0024 1
Tl Tl1 2 0.0000 0.5000 0.8136 1
Fe Fe2 2 0.0000 0.0000 0.5039 1
Hg Hg3 2 0.0000 0.5000 0.1802 1
]
|
ALEX_SCAN
|
agm002697205
|
MgCd2Bi
|
data_[Mg4Cd8Bi4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cd 1.6900 1.5500 1.0900
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.3268]
_cell_length_b [7.3268]
_cell_length_c [7.3268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [MgCd2Bi]
_chemical_formula_sum '[Mg4 Cd8 Bi4]'
_cell_volume [393.3113]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.0000 0.5000 1
Cd Cd1 8 0.2500 0.2500 0.2500 1
Bi Bi2 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm005098831
|
CsHPdCl6
|
data_[Cs1H1Pd1Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
H 2.2000 0.2500 0.0000
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 [6.1973]
_cell_length_b [6.8260]
_cell_length_c [7.3235]
_cell_angle_alpha [66.7626]
_cell_angle_beta [69.9137]
_cell_angle_gamma [75.6456]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsHPdCl6]
_chemical_formula_sum '[Cs1 H1 Pd1 Cl6]'
_cell_volume [265.0817]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.5000 0.5000 0.5000 1
Pd Pd1 1 0.0000 0.0000 0.0000 1
H H2 1 0.5000 0.0000 0.0000 1
Cl Cl3 2 0.0829 0.6368 0.1956 1
Cl Cl4 2 0.2584 0.0941 0.1156 1
Cl Cl5 2 0.2988 0.9525 0.7124 1
]
|
ALEX_PBE
|
agm001928384
|
NdEr2Ti
|
data_[Nd3Er6Ti3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Er 1.2400 1.7500 1.0300
Ti 1.5400 1.4000 0.8517
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.3619]
_cell_length_b [3.3619]
_cell_length_c [35.3448]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NdEr2Ti]
_chemical_formula_sum '[Nd3 Er6 Ti3]'
_cell_volume [345.9500]
_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
[
Nd Nd0 3 -0.0000 -0.0000 0.5000 1
Er Er1 6 0.0000 0.0000 0.0826 1
Ti Ti2 3 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm005791738
|
CaAc5La
|
data_[Ca1Ac5La1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ac 1.1000 1.9500 1.2600
La 1.1000 1.9500 1.1720
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.8028]
_cell_length_b [5.8028]
_cell_length_c [9.4926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CaAc5La]
_chemical_formula_sum '[Ca1 Ac5 La1]'
_cell_volume [319.6373]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0000 0.0000 0.0000 1
Ac Ac1 4 0.0000 0.5000 0.2821 1
La La2 1 0.0000 0.0000 0.5000 1
Ac Ac3 1 0.5000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm001560614
|
SrMnVCo2
|
data_[Sr1Mn1V1Co2]
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
V 1.6300 1.3500 0.7775
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.3961]
_cell_length_b [4.3961]
_cell_length_c [4.6382]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [SrMnVCo2]
_chemical_formula_sum '[Sr1 Mn1 V1 Co2]'
_cell_volume [89.6370]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.0000 0.0000 0.0000 1
Mn Mn1 1 0.5000 0.5000 0.5000 1
V V2 1 0.0000 0.0000 0.5000 1
Co Co3 2 0.0000 0.5000 0.0000 1
]
|
OQMD
|
458204
|
NdCdIr2
|
data_[Nd4Cd4Ir8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Cd 1.6900 1.5500 1.0900
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.7777]
_cell_length_b [6.7777]
_cell_length_c [6.7777]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NdCdIr2]
_chemical_formula_sum '[Nd4 Cd4 Ir8]'
_cell_volume [311.3432]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0000 0.0000 0.0000 1
Cd Cd1 4 0.0000 0.0000 0.5000 1
Ir Ir2 8 0.2500 0.2500 0.2500 1
]
|
ALEX_PBE
|
agm004963554
|
BaMg(InCl3)2
|
data_[Ba3Mg3In6Cl18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mg 1.3100 1.5000 0.8600
In 1.7800 1.5500 0.9400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.6861]
_cell_length_b [7.6861]
_cell_length_c [18.8150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [BaMg(InCl3)2]
_chemical_formula_sum '[Ba3 Mg3 In6 Cl18]'
_cell_volume [962.6112]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 3 0.0000 0.0000 0.8165 1
Mg Mg1 3 0.0000 0.0000 0.3183 1
In In2 3 0.0000 0.0000 0.0371 1
In In3 3 0.0000 0.0000 0.5309 1
Cl Cl4 9 0.0482 0.7654 0.4042 1
Cl Cl5 9 0.0933 0.3585 0.9153 1
]
|
ALEX_PBE
|
agm002514662
|
Li3MnAg
|
data_[Li3Mn1Ag1]
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
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.7668]
_cell_length_b [4.7668]
_cell_length_c [4.7668]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Li3MnAg]
_chemical_formula_sum '[Li3 Mn1 Ag1]'
_cell_volume [108.3137]
_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 3 0.0000 0.0000 0.5000 1
Mn Mn1 1 0.0000 0.0000 0.0000 1
Ag Ag2 1 0.5000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm005034219
|
PmHoScSe3
|
data_[Pm2Ho2Sc2Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Ho 1.2300 1.7500 1.0410
Sc 1.3600 1.6000 0.8850
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.3213]
_cell_length_b [4.0447]
_cell_length_c [9.2478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1101]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [PmHoScSe3]
_chemical_formula_sum '[Pm2 Ho2 Sc2 Se6]'
_cell_volume [301.8597]
_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 2 0.1776 0.7500 0.7207 1
Ho Ho1 2 0.3415 0.2500 0.3532 1
Sc Sc2 2 0.1014 0.7500 0.0973 1
Se Se3 2 0.1008 0.7500 0.3845 1
Se Se4 2 0.2450 0.2500 0.9884 1
Se Se5 2 0.4289 0.2500 0.6744 1
]
|
ALEX_PBE
|
agm001916823
|
NpTlAgHg
|
data_[Np4Tl4Ag4Hg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Np 1.3600 1.7500 1.0000
Tl 1.6200 1.9000 1.3325
Ag 1.9300 1.6000 1.0867
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.2687]
_cell_length_b [7.2687]
_cell_length_c [7.2687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [NpTlAgHg]
_chemical_formula_sum '[Np4 Tl4 Ag4 Hg4]'
_cell_volume [384.0394]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Np Np0 4 0.2500 0.2500 0.2500 1
Tl Tl1 4 0.0000 0.0000 0.5000 1
Ag Ag2 4 0.2500 0.2500 0.7500 1
Hg Hg3 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm005467434
|
Cu5Mo
|
data_[Cu5Mo1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [4.5121]
_cell_length_b [4.5121]
_cell_length_c [4.3212]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Cu5Mo]
_chemical_formula_sum '[Cu5 Mo1]'
_cell_volume [76.1907]
_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 3 0.0000 0.6622 0.5000 1
Cu Cu1 2 0.3333 0.6667 0.0000 1
Mo Mo2 1 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm005856477
|
Sm3Hg2Sb
|
data_[Sm6Hg4Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Hg 2.0000 1.5000 1.2450
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.2574]
_cell_length_b [15.9800]
_cell_length_c [3.9476]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Sm3Hg2Sb]
_chemical_formula_sum '[Sm6 Hg4 Sb2]'
_cell_volume [331.6517]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.0000 0.3380 0.5000 1
Sm Sm1 2 0.0000 0.0000 0.5000 1
Hg Hg2 4 0.0000 0.1803 0.0000 1
Sb Sb3 2 0.0000 0.5000 0.0000 1
]
|
OQMD
|
1041038
|
LiSnPdAu
|
data_[Li4Sn4Pd4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.4903]
_cell_length_b [6.4903]
_cell_length_c [6.4903]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LiSnPdAu]
_chemical_formula_sum '[Li4 Sn4 Pd4 Au4]'
_cell_volume [273.3936]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2500 0.2500 0.2500 1
Sn Sn1 4 0.2500 0.2500 0.7500 1
Pd Pd2 4 0.0000 0.0000 0.5000 1
Au Au3 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm001655045
|
HfHPd2Rh
|
data_[Hf1H1Pd2Rh1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9774]
_cell_length_b [3.9774]
_cell_length_c [4.1528]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [HfHPd2Rh]
_chemical_formula_sum '[Hf1 H1 Pd2 Rh1]'
_cell_volume [65.6973]
_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
[
Hf Hf0 1 0.5000 0.5000 0.5000 1
Pd Pd1 2 0.0000 0.5000 0.0000 1
H H2 1 0.0000 0.0000 0.0000 1
Rh Rh3 1 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm003330456
|
Pm3Zn3Ru2
|
data_[Pm12Zn12Ru8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Zn 1.6500 1.3500 0.8800
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0180]
_cell_length_b [10.4666]
_cell_length_c [16.4521]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Pm3Zn3Ru2]
_chemical_formula_sum '[Pm12 Zn12 Ru8]'
_cell_volume [691.8791]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pm Pm0 8 0.0000 0.0626 0.1050 1
Pm Pm1 4 0.0000 0.3382 0.2500 1
Zn Zn2 8 0.0000 0.3407 0.0301 1
Zn Zn3 4 0.0000 0.3706 0.7500 1
Ru Ru4 8 0.0000 0.2296 0.6196 1
]
|
ALEX_PBE
|
agm002729676
|
SrAs2S
|
data_[Sr4As8S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.2164]
_cell_length_b [7.2164]
_cell_length_c [7.2164]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [SrAs2S]
_chemical_formula_sum '[Sr4 As8 S4]'
_cell_volume [375.8084]
_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
[
Sr Sr0 4 0.0000 0.0000 0.5000 1
As As1 8 0.2500 0.2500 0.2500 1
S S2 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm001213880
|
Dy2MgCu
|
data_[Dy2Mg1Cu1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Mg 1.3100 1.5000 0.8600
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.0674]
_cell_length_b [5.0674]
_cell_length_c [3.6986]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Dy2MgCu]
_chemical_formula_sum '[Dy2 Mg1 Cu1]'
_cell_volume [94.9751]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 2 0.0000 0.5000 0.0000 1
Mg Mg1 1 0.5000 0.5000 0.5000 1
Cu Cu2 1 0.0000 0.0000 0.5000 1
]
|
OQMD
|
338494
|
CoTc
|
data_[Co1Tc1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [2.5922]
_cell_length_b [2.5922]
_cell_length_c [3.7044]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CoTc]
_chemical_formula_sum '[Co1 Tc1]'
_cell_volume [24.8912]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 1 0.0000 0.0000 0.0000 1
Tc Tc1 1 0.5000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm005778307
|
Mg3AgSn2
|
data_[Mg12Ag4Sn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ag 1.9300 1.6000 1.0867
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [6.1422]
_cell_length_b [14.2808]
_cell_length_c [6.3034]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Mg3AgSn2]
_chemical_formula_sum '[Mg12 Ag4 Sn8]'
_cell_volume [552.9096]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.2293 0.3423 0.0000 1
Mg Mg1 4 0.0000 0.0000 0.2500 1
Ag Ag2 4 0.0000 0.5000 0.2500 1
Sn Sn3 8 0.2348 0.1383 0.0000 1
]
|
ALEX_PBE
|
agm001575995
|
CsScTiS2
|
data_[Cs1Sc1Ti1S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sc 1.3600 1.6000 0.8850
Ti 1.5400 1.4000 0.8517
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.9777]
_cell_length_b [4.9777]
_cell_length_c [4.9485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CsScTiS2]
_chemical_formula_sum '[Cs1 Sc1 Ti1 S2]'
_cell_volume [122.6122]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.0000 0.0000 0.5000 1
Sc Sc1 1 0.5000 0.5000 0.5000 1
Ti Ti2 1 0.5000 0.5000 0.0000 1
S S3 2 0.0000 0.5000 0.0000 1
]
|
OQMD
|
382362
|
Yb2GdIn
|
data_[Yb8Gd4In4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Gd 1.2000 1.8000 1.0750
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.8434]
_cell_length_b [7.8434]
_cell_length_c [7.8434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Yb2GdIn]
_chemical_formula_sum '[Yb8 Gd4 In4]'
_cell_volume [482.5109]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Yb Yb0 8 0.2500 0.2500 0.2500 1
Gd Gd1 4 0.0000 0.0000 0.5000 1
In In2 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm003366774
|
Rb4Cd5Au2
|
data_[Rb4Cd5Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cd 1.6900 1.5500 1.0900
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.6524]
_cell_length_b [5.6156]
_cell_length_c [9.3800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1251]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Rb4Cd5Au2]
_chemical_formula_sum '[Rb4 Cd5 Au2]'
_cell_volume [403.0864]
_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 2 0.2648 0.5000 0.8940 1
Rb Rb1 2 0.2751 0.5000 0.3556 1
Cd Cd2 2 0.0605 0.0000 0.1608 1
Cd Cd3 2 0.3617 0.0000 0.6161 1
Cd Cd4 1 0.0000 0.0000 0.5000 1
Au Au5 2 0.4324 0.0000 0.1379 1
]
|
ALEX_PBE
|
agm001777762
|
PPdAuS2
|
data_[P1Pd1Au1S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Pd 2.2000 1.4000 0.8462
Au 2.5400 1.3500 1.0700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.8266]
_cell_length_b [4.8266]
_cell_length_c [4.4893]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [PPdAuS2]
_chemical_formula_sum '[P1 Pd1 Au1 S2]'
_cell_volume [104.5809]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 1 0.0000 0.0000 0.5000 1
Pd Pd1 1 0.0000 0.0000 0.0000 1
Au Au2 1 0.5000 0.5000 0.5000 1
S S3 2 0.0000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm002252937
|
Dy3(AlGe)4
|
data_[Dy6Al8Ge8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Al 1.6100 1.2500 0.6750
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [26.7317]
_cell_length_b [4.1723]
_cell_length_c [4.0705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3533]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Dy3(AlGe)4]
_chemical_formula_sum '[Dy6 Al8 Ge8]'
_cell_volume [453.2202]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.1395 0.5000 0.5543 1
Dy Dy1 2 0.0000 0.0000 0.5000 1
Al Al2 4 0.0929 0.0000 0.0014 1
Al Al3 4 0.2495 0.5000 0.2971 1
Ge Ge4 4 0.0466 0.5000 0.0573 1
Ge Ge5 4 0.1851 0.0000 0.1176 1
]
|
ALEX_PBE
|
agm005777037
|
TlTcF4
|
data_[Tl1Tc1F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Tc 1.9000 1.3500 0.7417
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [6.0967]
_cell_length_b [6.0967]
_cell_length_c [3.1918]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [TlTcF4]
_chemical_formula_sum '[Tl1 Tc1 F4]'
_cell_volume [118.6382]
_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
[
Tl Tl0 1 0.0000 0.0000 0.5000 1
Tc Tc1 1 0.5000 0.5000 0.0000 1
F F2 4 0.2750 0.2750 0.0000 1
]
|
ALEX_PBE
|
agm005797700
|
NaNiS4
|
data_[Na4Ni4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ni 1.9100 1.3500 0.7400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [4.7594]
_cell_length_b [4.7594]
_cell_length_c [28.9952]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [NaNiS4]
_chemical_formula_sum '[Na4 Ni4 S16]'
_cell_volume [656.8071]
_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
[
Na Na0 4 0.0000 0.0000 0.5000 1
Ni Ni1 4 0.0000 0.0000 0.0000 1
S S2 16 0.0686 0.2041 0.1929 1
]
|
OQMD
|
1523172
|
ZnCdTe
|
data_[Zn4Cd4Te4]
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
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.6180]
_cell_length_b [4.1292]
_cell_length_c [9.9561]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ZnCdTe]
_chemical_formula_sum '[Zn4 Cd4 Te4]'
_cell_volume [313.1818]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.2019 0.7500 0.9892 1
Cd Cd1 4 0.0359 0.7500 0.6075 1
Te Te2 4 0.0579 0.2500 0.8298 1
]
|
ALEX_SCAN
|
agm002240818
|
Ca2Si3Pd
|
data_[Ca16Si24Pd8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [8.1560]
_cell_length_b [8.4118]
_cell_length_c [14.1487]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Ca2Si3Pd]
_chemical_formula_sum '[Ca16 Si24 Pd8]'
_cell_volume [970.6991]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.0000 0.2464 0.5000 1
Ca Ca1 8 0.2500 0.2500 0.2500 1
Si Si2 16 0.2490 0.0000 0.0829 1
Si Si3 8 0.0000 0.0000 0.1657 1
Pd Pd4 8 0.0000 0.0000 0.3328 1
]
|
MP
|
mp-1114437
|
Rb2NaCeF6
|
data_[Rb8Na4Ce4F24]
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
Ce 1.1200 1.8500 1.0800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.2224]
_cell_length_b [9.2224]
_cell_length_c [9.2224]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2NaCeF6]
_chemical_formula_sum '[Rb8 Na4 Ce4 F24]'
_cell_volume [784.3841]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2500 0.2500 0.2500 1
Na Na1 4 0.0000 0.0000 0.5000 1
Ce Ce2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2485 1
]
|
ALEX_PBE
|
agm004677088
|
K3MgZn2F9
|
data_[K3Mg1Zn2F9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mg 1.3100 1.5000 0.8600
Zn 1.6500 1.3500 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.8009]
_cell_length_b [5.8009]
_cell_length_c [7.1061]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [K3MgZn2F9]
_chemical_formula_sum '[K3 Mg1 Zn2 F9]'
_cell_volume [207.0891]
_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 2 0.3333 0.6667 0.6699 1
K K1 1 0.0000 0.0000 0.0000 1
Mg Mg2 1 0.0000 0.0000 0.5000 1
Zn Zn3 2 0.3333 0.6667 0.1712 1
F F4 6 0.1644 0.3287 0.3367 1
F F5 3 0.0000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm002618899
|
V3TcPd
|
data_[V3Tc1Pd1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Tc 1.9000 1.3500 0.7417
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.4880]
_cell_length_b [4.4880]
_cell_length_c [4.4880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [V3TcPd]
_chemical_formula_sum '[V3 Tc1 Pd1]'
_cell_volume [90.3964]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 3 0.0000 0.0000 0.5000 1
Tc Tc1 1 0.0000 0.0000 0.0000 1
Pd Pd2 1 0.5000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm004306447
|
Y2TeOs
|
data_[Y4Te2Os2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Te 2.1000 1.4000 1.2933
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [7.0025]
_cell_length_b [7.3661]
_cell_length_c [3.6296]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Y2TeOs]
_chemical_formula_sum '[Y4 Te2 Os2]'
_cell_volume [187.2193]
_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 4 0.2500 0.2500 0.0000 1
Te Te1 2 0.0000 0.5000 0.5000 1
Os Os2 2 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm003568729
|
Er(ScSe2)3
|
data_[Er2Sc6Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Sc 1.3600 1.6000 0.8850
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.1816]
_cell_length_b [3.9137]
_cell_length_c [11.3698]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7644]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Er(ScSe2)3]
_chemical_formula_sum '[Er2 Sc6 Se12]'
_cell_volume [468.2528]
_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 2 0.4533 0.7500 0.8021 1
Sc Sc1 2 0.0626 0.7500 0.6641 1
Sc Sc2 2 0.1840 0.2500 0.9986 1
Sc Sc3 2 0.3409 0.7500 0.4142 1
Se Se4 2 0.0238 0.7500 0.8849 1
Se Se5 2 0.1077 0.7500 0.4396 1
Se Se6 2 0.2387 0.2500 0.7720 1
Se Se7 2 0.3005 0.2500 0.2492 1
Se Se8 2 0.3850 0.7500 0.0328 1
Se Se9 2 0.4187 0.2500 0.5932 1
]
|
ALEX_PBE
|
agm004786544
|
Na2MnInSe4
|
data_[Na2Mn1In1Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
In 1.7800 1.5500 0.9400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.7599]
_cell_length_b [3.9486]
_cell_length_c [7.3490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8698]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Na2MnInSe4]
_chemical_formula_sum '[Na2 Mn1 In1 Se4]'
_cell_volume [186.6979]
_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 0.0000 0.0000 0.5000 1
Na Na1 1 0.5000 0.5000 0.5000 1
Mn Mn2 1 0.0000 0.5000 0.0000 1
In In3 1 0.5000 0.0000 0.0000 1
Se Se4 2 0.2260 0.0000 0.2106 1
Se Se5 2 0.2423 0.5000 0.7868 1
]
|
ALEX_PBE
|
agm004590158
|
LaTb2Ge2Pt7
|
data_[La2Tb4Ge4Pt14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Tb 1.1000 1.7500 0.9815
Ge 2.0100 1.2500 0.7700
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.8821]
_cell_length_b [5.7766]
_cell_length_c [14.1617]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.3593]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LaTb2Ge2Pt7]
_chemical_formula_sum '[La2 Tb4 Ge4 Pt14]'
_cell_volume [474.7922]
_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 4 0.1231 0.0000 0.3611 1
La La1 2 0.0000 0.0000 0.0000 1
Ge Ge2 4 0.1052 0.5000 0.2619 1
Pt Pt3 8 0.1835 0.2504 0.8367 1
Pt Pt4 4 0.1352 0.5000 0.4337 1
Pt Pt5 2 0.0000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm004995104
|
RbBaAuSe2
|
data_[Rb4Ba4Au4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ba 0.8900 2.1500 1.4900
Au 2.5400 1.3500 1.0700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmme]
_cell_length_a [9.1264]
_cell_length_b [16.6035]
_cell_length_c [5.4784]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [67]
_chemical_formula_structural [RbBaAuSe2]
_chemical_formula_sum '[Rb4 Ba4 Au4 Se8]'
_cell_volume [830.1507]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.2500 0.2238 1
Ba Ba1 4 0.2500 0.0000 0.5000 1
Au Au2 4 0.0000 0.0000 0.0000 1
Se Se3 8 0.0000 0.1191 0.7332 1
]
|
ALEX_PBE
|
agm005180971
|
LiMgZnPb
|
data_[Li2Mg2Zn2Pb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
Zn 1.6500 1.3500 0.8800
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [4.3767]
_cell_length_b [4.3767]
_cell_length_c [8.5865]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [LiMgZnPb]
_chemical_formula_sum '[Li2 Mg2 Zn2 Pb2]'
_cell_volume [164.4819]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.5000 0.7500 1
Mg Mg1 2 0.0000 0.5000 0.2500 1
Zn Zn2 2 0.0000 0.0000 0.5000 1
Pb Pb3 2 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm006114352
|
Ac6Pr5Mg
|
data_[Ac12Pr10Mg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Pr 1.1300 1.8500 1.0600
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [5.4814]
_cell_length_b [10.5182]
_cell_length_c [16.4601]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ac6Pr5Mg]
_chemical_formula_sum '[Ac12 Pr10 Mg2]'
_cell_volume [949.0015]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ac Ac0 8 0.0000 0.2449 0.1649 1
Ac Ac1 4 0.0000 0.2569 0.5000 1
Pr Pr2 4 0.0000 0.0000 0.3362 1
Pr Pr3 4 0.0000 0.5000 0.3274 1
Pr Pr4 2 0.0000 0.5000 0.0000 1
Mg Mg5 2 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm004720449
|
Ho8GaTe4Se3
|
data_[Ho24Ga3Te12Se9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ga 1.8100 1.3000 0.7600
Te 2.1000 1.4000 1.2933
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.3578]
_cell_length_b [8.3578]
_cell_length_c [21.0957]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ho8GaTe4Se3]
_chemical_formula_sum '[Ho24 Ga3 Te12 Se9]'
_cell_volume [1276.1778]
_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
[
Ho Ho0 18 0.0083 0.5041 0.7396 1
Ho Ho1 6 0.0000 0.0000 0.2611 1
Ga Ga2 3 -0.0000 -0.0000 0.0000 1
Te Te3 9 0.0000 0.5000 0.5000 1
Te Te4 3 -0.0000 -0.0000 0.5000 1
Se Se5 9 0.0000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm001076638
|
Zr4Nb2Sb
|
data_[Zr8Nb4Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Nb 1.6000 1.4500 0.8200
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.2990]
_cell_length_b [5.2990]
_cell_length_c [13.3966]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Zr4Nb2Sb]
_chemical_formula_sum '[Zr8 Nb4 Sb2]'
_cell_volume [376.1645]
_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 4 0.0000 0.0000 0.2057 1
Zr Zr1 4 0.0000 0.5000 0.0000 1
Nb Nb2 4 0.0000 0.0000 0.4014 1
Sb Sb3 2 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm002787805
|
CaAl2P
|
data_[Ca4Al8P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [7.7349]
_cell_length_b [7.7349]
_cell_length_c [5.6908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [CaAl2P]
_chemical_formula_sum '[Ca4 Al8 P4]'
_cell_volume [340.4725]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.0000 0.0000 1
Al Al1 8 0.1871 0.2500 0.6250 1
P P2 4 0.0000 0.0000 0.5000 1
]
|
ALEX_SCAN
|
agm003170063
|
LiBeAu2
|
data_[Li2Be2Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Be 1.5700 1.0500 0.5900
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.0772]
_cell_length_b [3.9943]
_cell_length_c [8.8890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [LiBeAu2]
_chemical_formula_sum '[Li2 Be2 Au4]'
_cell_volume [109.2557]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.5000 0.2344 1
Be Be1 2 0.0000 0.0000 0.4788 1
Au Au2 2 0.0000 0.0000 0.0092 1
Au Au3 2 0.0000 0.5000 0.7776 1
]
|
OQMD
|
1531701
|
AcCuRu
|
data_[Ac3Cu3Ru3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Cu 1.9000 1.3500 0.8200
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.4509]
_cell_length_b [3.4509]
_cell_length_c [22.3079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [AcCuRu]
_chemical_formula_sum '[Ac3 Cu3 Ru3]'
_cell_volume [230.0732]
_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
[
Ac Ac0 3 0.0000 0.0000 0.3482 1
Cu Cu1 3 0.0000 0.0000 0.2167 1
Ru Ru2 3 0.0000 0.0000 0.1049 1
]
|
ALEX_PBE
|
agm003918878
|
ScSb2Br
|
data_[Sc2Sb4Br2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Sb 2.0500 1.4500 0.8300
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.3785]
_cell_length_b [4.9533]
_cell_length_c [12.7089]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [ScSb2Br]
_chemical_formula_sum '[Sc2 Sb4 Br2]'
_cell_volume [212.6818]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 2 0.0000 0.5000 0.5000 1
Sb Sb1 4 0.0000 0.0000 0.2108 1
Br Br2 2 0.0000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm003019586
|
Ga2SiMo2
|
data_[Ga4Si2Mo4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Si 1.9000 1.1000 0.5400
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [6.5090]
_cell_length_b [6.5090]
_cell_length_c [3.8048]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Ga2SiMo2]
_chemical_formula_sum '[Ga4 Si2 Mo4]'
_cell_volume [161.1993]
_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
[
Ga Ga0 4 0.1485 0.6485 0.5000 1
Si Si1 2 0.0000 0.0000 0.0000 1
Mo Mo2 4 0.1552 0.3448 0.0000 1
]
|
ALEX_PBE
|
agm004087723
|
Tc3Cl
|
data_[Tc3Cl1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tc 1.9000 1.3500 0.7417
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [2.8385]
_cell_length_b [4.3786]
_cell_length_c [4.8830]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Tc3Cl]
_chemical_formula_sum '[Tc3 Cl1]'
_cell_volume [60.6900]
_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
[
Tc Tc0 1 0.0000 0.5000 0.2738 1
Tc Tc1 1 0.5000 0.0000 0.5275 1
Tc Tc2 1 0.5000 0.5000 0.7760 1
Cl Cl3 1 0.0000 0.0000 0.0894 1
]
|
ALEX_PBE
|
agm001990673
|
ErBe2Ru
|
data_[Er3Be6Ru3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Be 1.5700 1.0500 0.5900
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.8657]
_cell_length_b [3.8657]
_cell_length_c [14.2280]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [ErBe2Ru]
_chemical_formula_sum '[Er3 Be6 Ru3]'
_cell_volume [184.1305]
_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
[
Er Er0 3 0.0000 0.0000 0.0000 1
Be Be1 6 0.0000 0.0000 0.1958 1
Ru Ru2 3 -0.0000 -0.0000 0.5000 1
]
|
OQMD
|
756026
|
YTi
|
data_[Y4Ti4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ti 1.5400 1.4000 0.8517
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [3.2322]
_cell_length_b [5.0004]
_cell_length_c [11.8382]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [YTi]
_chemical_formula_sum '[Y4 Ti4]'
_cell_volume [191.3340]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.0000 0.0000 0.0680 1
Y Y1 2 0.0000 0.5000 0.2428 1
Ti Ti2 2 0.0000 0.0000 0.5253 1
Ti Ti3 2 0.0000 0.5000 0.6668 1
]
|
ALEX_PBE
|
agm001070746
|
Y4Cr2Bi
|
data_[Y8Cr4Bi2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Cr 1.6600 1.4000 0.9400
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.7812]
_cell_length_b [5.7812]
_cell_length_c [13.9201]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Y4Cr2Bi]
_chemical_formula_sum '[Y8 Cr4 Bi2]'
_cell_volume [465.2449]
_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 4 0.0000 0.0000 0.2168 1
Y Y1 4 0.0000 0.5000 0.0000 1
Cr Cr2 4 0.0000 0.0000 0.4135 1
Bi Bi3 2 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm003799941
|
TaAs2Ir
|
data_[Ta2As4Ir2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
As 2.1800 1.1500 0.6600
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.2805]
_cell_length_b [4.2913]
_cell_length_c [9.3455]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [TaAs2Ir]
_chemical_formula_sum '[Ta2 As4 Ir2]'
_cell_volume [131.5635]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 2 0.0000 0.5000 0.2501 1
As As1 2 0.0000 0.0000 0.9984 1
As As2 2 0.0000 0.5000 0.7725 1
Ir Ir3 2 0.0000 0.0000 0.4789 1
]
|
ALEX_PBE
|
agm002183457
|
SrHg2S
|
data_[Sr4Hg8S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.5790]
_cell_length_b [7.5790]
_cell_length_c [7.5790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [SrHg2S]
_chemical_formula_sum '[Sr4 Hg8 S4]'
_cell_volume [435.3424]
_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
[
Sr Sr0 4 0.0000 0.0000 0.0000 1
Hg Hg1 8 0.2500 0.2500 0.2500 1
S S2 4 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm002232486
|
Rb2P2Ru
|
data_[Rb8P8Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
P 2.1900 1.0000 0.5500
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.6650]
_cell_length_b [15.9888]
_cell_length_c [5.3727]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Rb2P2Ru]
_chemical_formula_sum '[Rb8 P8 Ru4]'
_cell_volume [572.5422]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.2162 0.2500 1
Rb Rb1 4 0.0000 0.4242 0.7500 1
P P2 8 0.1637 0.1074 0.7500 1
Ru Ru3 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm003155797
|
CsLiAu
|
data_[Cs2Li2Au2]
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
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [3.8435]
_cell_length_b [3.8435]
_cell_length_c [12.7507]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [CsLiAu]
_chemical_formula_sum '[Cs2 Li2 Au2]'
_cell_volume [188.3634]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0000 0.0000 0.0097 1
Li Li1 2 0.0000 0.0000 0.2641 1
Au Au2 2 0.0000 0.0000 0.7262 1
]
|
ALEX_PBE
|
agm004921766
|
Tb2GeBRh6
|
data_[Tb8Ge4B4Rh24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ge 2.0100 1.2500 0.7700
B 2.0400 0.8500 0.4100
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.7720]
_cell_length_b [8.7720]
_cell_length_c [8.7720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Tb2GeBRh6]
_chemical_formula_sum '[Tb8 Ge4 B4 Rh24]'
_cell_volume [674.9930]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 8 0.2500 0.2500 0.2500 1
Ge Ge1 4 0.0000 0.0000 0.5000 1
B B2 4 0.0000 0.0000 0.0000 1
Rh Rh3 24 0.0000 0.0000 0.2339 1
]
|
OQMD
|
498238
|
YSnPb2
|
data_[Y4Sn4Pb8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Sn 1.9600 1.4500 0.8300
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.6543]
_cell_length_b [7.6543]
_cell_length_c [7.6543]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [YSnPb2]
_chemical_formula_sum '[Y4 Sn4 Pb8]'
_cell_volume [448.4535]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0000 0.0000 0.0000 1
Sn Sn1 4 0.0000 0.0000 0.5000 1
Pb Pb2 8 0.2500 0.2500 0.2500 1
]
|
ALEX_PBE
|
agm004027078
|
TaAlPb
|
data_[Ta1Al1Pb1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Al 1.6100 1.2500 0.6750
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.9428]
_cell_length_b [4.9428]
_cell_length_c [2.8827]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [TaAlPb]
_chemical_formula_sum '[Ta1 Al1 Pb1]'
_cell_volume [60.9914]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 1 0.6667 0.3333 0.6652 1
Al Al1 1 0.3333 0.6667 0.1090 1
Pb Pb2 1 0.0000 0.0000 0.2259 1
]
|
ALEX_PBE
|
agm001288566
|
LiNdErGe
|
data_[Li4Nd4Er4Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nd 1.1400 1.8500 1.2765
Er 1.2400 1.7500 1.0300
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.1918]
_cell_length_b [7.1918]
_cell_length_c [7.1918]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LiNdErGe]
_chemical_formula_sum '[Li4 Nd4 Er4 Ge4]'
_cell_volume [371.9790]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2500 0.2500 0.7500 1
Nd Nd1 4 0.0000 0.0000 0.5000 1
Er Er2 4 0.0000 0.0000 0.0000 1
Ge Ge3 4 0.2500 0.2500 0.2500 1
]
|
ALEX_PBE
|
agm002284858
|
Li(TaGe)2
|
data_[Li2Ta4Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ta 1.5000 1.4500 0.8200
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [6.8150]
_cell_length_b [6.8150]
_cell_length_c [3.5722]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Li(TaGe)2]
_chemical_formula_sum '[Li2 Ta4 Ge4]'
_cell_volume [165.9110]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Ta Ta1 4 0.1552 0.6552 0.5000 1
Ge Ge2 4 0.1428 0.3572 0.0000 1
]
|
ALEX_PBE
|
agm006070329
|
Ho4Er5Th
|
data_[Ho8Er10Th2]
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
Th 1.3000 1.8000 1.0800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.0065]
_cell_length_b [3.5292]
_cell_length_c [10.8618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5149]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ho4Er5Th]
_chemical_formula_sum '[Ho8 Er10 Th2]'
_cell_volume [651.8953]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.0254 0.0000 0.2485 1
Ho Ho1 4 0.1511 0.5000 0.7462 1
Er Er2 4 0.1717 0.0000 0.4486 1
Er Er3 4 0.1734 0.0000 0.0485 1
Er Er4 2 0.0000 0.5000 0.0000 1
Th Th5 2 0.0000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm003538086
|
HoCu2Ni9
|
data_[Ho3Cu6Ni27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Cu 1.9000 1.3500 0.8200
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.7713]
_cell_length_b [4.7713]
_cell_length_c [23.1186]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [HoCu2Ni9]
_chemical_formula_sum '[Ho3 Cu6 Ni27]'
_cell_volume [455.7918]
_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
[
Ho Ho0 3 0.0000 0.0000 0.0000 1
Cu Cu1 6 0.0000 0.0000 0.1472 1
Ni Ni2 18 0.0050 0.5025 0.9136 1
Ni Ni3 6 0.0000 0.0000 0.3342 1
Ni Ni4 3 -0.0000 -0.0000 0.5000 1
]
|
ALEX_PBE
|
agm004377859
|
SrFeSe2
|
data_[Sr2Fe2Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Fe 1.8300 1.4000 0.8525
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.2646]
_cell_length_b [4.0803]
_cell_length_c [4.6407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.6562]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [SrFeSe2]
_chemical_formula_sum '[Sr2 Fe2 Se4]'
_cell_volume [231.7646]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.4916 0.0000 0.3298 1
Fe Fe1 2 0.2064 0.0000 0.0546 1
Se Se2 2 0.0294 0.0000 0.8311 1
Se Se3 2 0.2725 0.5000 0.2845 1
]
|
ALEX_PBE
|
agm004734490
|
Pm3Sm4TmTe8
|
data_[Pm9Sm12Tm3Te24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Sm 1.1700 1.8500 1.2290
Tm 1.2500 1.7500 1.0950
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.8805]
_cell_length_b [8.8805]
_cell_length_c [21.7034]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Pm3Sm4TmTe8]
_chemical_formula_sum '[Pm9 Sm12 Tm3 Te24]'
_cell_volume [1482.2941]
_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
[
Pm Pm0 9 0.0000 0.5000 0.0000 1
Sm Sm1 9 0.0000 0.5000 0.5000 1
Sm Sm2 3 -0.0000 -0.0000 0.5000 1
Tm Tm3 3 -0.0000 -0.0000 0.0000 1
Te Te4 18 0.0070 0.5035 0.7489 1
Te Te5 6 0.0000 0.0000 0.2494 1
]
|
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