Database
stringclasses 6
values | Material ID
stringlengths 4
12
| Reduced Formula
stringlengths 1
25
| CIF
stringlengths 759
8.78k
|
|---|---|---|---|
ALEX_PBE
|
agm005958625
|
Ti3Te3S
|
data_[Ti6Te6S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Te 2.1000 1.4000 1.2933
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.7640]
_cell_length_b [3.6949]
_cell_length_c [10.7728]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8460]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ti3Te3S]
_chemical_formula_sum '[Ti6 Te6 S2]'
_cell_volume [309.0070]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.0866 0.2500 0.3850 1
Ti Ti1 2 0.1257 0.2500 0.8340 1
Ti Ti2 2 0.3128 0.7500 0.6279 1
Te Te3 2 0.1333 0.2500 0.1225 1
Te Te4 2 0.3807 0.7500 0.3748 1
Te Te5 2 0.3815 0.7500 0.8756 1
S S6 2 0.1172 0.2500 0.6122 1
]
|
ALEX_PBE
|
agm005251259
|
NaSrFeBiO6
|
data_[Na4Sr4Fe4Bi4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
Fe 1.8300 1.4000 0.8525
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [8.1784]
_cell_length_b [8.1784]
_cell_length_c [8.1784]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [NaSrFeBiO6]
_chemical_formula_sum '[Na4 Sr4 Fe4 Bi4 O24]'
_cell_volume [547.0315]
_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
Sr Sr1 4 0.0000 0.0000 0.0000 1
Fe Fe2 4 0.2500 0.2500 0.7500 1
Bi Bi3 4 0.2500 0.2500 0.2500 1
O O4 24 0.0071 0.2500 0.7500 1
]
|
MP
|
mp-1209663
|
Pr3Ta(ClO2)3
|
data_[Pr6Ta2Cl6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ta 1.5000 1.4500 0.8200
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [9.5574]
_cell_length_b [9.5574]
_cell_length_c [5.3557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Pr3Ta(ClO2)3]
_chemical_formula_sum '[Pr6 Ta2 Cl6 O12]'
_cell_volume [423.6707]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 6 0.0902 0.4032 0.2500 1
Ta Ta1 2 0.3333 0.6667 0.7500 1
Cl Cl2 6 0.0501 0.2401 0.7500 1
O O3 12 0.1580 0.6359 0.5136 1
]
|
ALEX_PBE
|
agm003486795
|
Ba2InI6
|
data_[Ba4In2I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
In 1.7800 1.5500 0.9400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [7.8827]
_cell_length_b [7.8827]
_cell_length_c [15.3505]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Ba2InI6]
_chemical_formula_sum '[Ba4 In2 I12]'
_cell_volume [953.8332]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.3332 1
In In1 2 0.0000 0.0000 0.0000 1
I I2 8 0.1894 0.1894 0.1534 1
I I3 4 0.2115 0.2115 0.5000 1
]
|
ALEX_PBE
|
agm004748640
|
CeBe(FeSi)2
|
data_[Ce1Be1Fe2Si2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Be 1.5700 1.0500 0.5900
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9967]
_cell_length_b [3.9967]
_cell_length_c [5.2532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CeBe(FeSi)2]
_chemical_formula_sum '[Ce1 Be1 Fe2 Si2]'
_cell_volume [83.9134]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 1 0.0000 0.0000 0.5000 1
Be Be1 1 0.0000 0.0000 0.0000 1
Fe Fe2 2 0.0000 0.5000 0.0000 1
Si Si3 2 0.5000 0.5000 0.2531 1
]
|
ALEX_PBE
|
agm004872345
|
LiBe2SiSe4
|
data_[Li2Be4Si2Se8]
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
Si 1.9000 1.1000 0.5400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [5.4174]
_cell_length_b [5.4174]
_cell_length_c [11.1908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [LiBe2SiSe4]
_chemical_formula_sum '[Li2 Be4 Si2 Se8]'
_cell_volume [328.4329]
_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
Be Be1 4 0.0000 0.5000 0.2500 1
Si Si2 2 0.0000 0.0000 0.5000 1
Se Se3 8 0.2460 0.2460 0.8606 1
]
|
ALEX_PBE
|
agm006081083
|
Ac(Er2S3)2
|
data_[Ac4Er16S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Er 1.2400 1.7500 1.0300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.9284]
_cell_length_b [12.7837]
_cell_length_c [19.8757]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ac(Er2S3)2]
_chemical_formula_sum '[Ac4 Er16 S24]'
_cell_volume [998.1365]
_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
[
Ac Ac0 4 0.0000 0.1573 0.7500 1
Er Er1 8 0.0000 0.0949 0.1233 1
Er Er2 8 0.0000 0.3608 0.0387 1
S S3 8 0.0000 0.2659 0.5888 1
S S4 8 0.0000 0.4580 0.1606 1
S S5 4 0.0000 0.0000 0.0000 1
S S6 4 0.0000 0.1712 0.2500 1
]
|
MP
|
mp-1218168
|
SrNd3AlCuO8
|
data_[Sr2Nd6Al2Cu2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Nd 1.1400 1.8500 1.2765
Al 1.6100 1.2500 0.6750
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [5.3221]
_cell_length_b [5.3311]
_cell_length_c [12.7986]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [SrNd3AlCuO8]
_chemical_formula_sum '[Sr2 Nd6 Al2 Cu2 O16]'
_cell_volume [363.1317]
_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 0.5000 0.0000 0.8554 1
Nd Nd1 2 0.0000 0.0000 0.3624 1
Nd Nd2 2 0.0000 0.0000 0.6386 1
Nd Nd3 2 0.5000 0.0000 0.1386 1
Al Al4 2 0.5000 0.0000 0.5025 1
Cu Cu5 2 0.0000 0.0000 0.9956 1
O O6 8 0.2545 0.2419 0.5041 1
O O7 2 0.0000 0.0000 0.1849 1
O O8 2 0.0000 0.0000 0.8155 1
O O9 2 0.5000 0.0000 0.3307 1
O O10 2 0.5000 0.0000 0.6595 1
]
|
ALEX_SCAN
|
agm003232431
|
Zr2Ni
|
data_[Zr64Ni32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [12.0179]
_cell_length_b [12.0179]
_cell_length_c [12.0179]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Zr2Ni]
_chemical_formula_sum '[Zr64 Ni32]'
_cell_volume [1735.7595]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 48 0.0000 0.0000 0.1883 1
Zr Zr1 16 0.1250 0.1250 0.6250 1
Ni Ni2 32 0.0903 0.0903 0.4097 1
]
|
ALEX_PBE
|
agm005506392
|
ThOsN3
|
data_[Th4Os4N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Os 2.2000 1.3000 0.6730
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [5.5881]
_cell_length_b [5.6542]
_cell_length_c [7.8401]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [ThOsN3]
_chemical_formula_sum '[Th4 Os4 N12]'
_cell_volume [247.7184]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Th Th0 4 0.2500 0.2339 0.4948 1
Os Os1 4 0.2500 0.7413 0.2417 1
N N2 4 0.0000 0.0000 0.3104 1
N N3 4 0.0000 0.0000 0.7011 1
N N4 4 0.2500 0.6519 0.5023 1
]
|
ALEX_PBE
|
agm001385142
|
LaSmIrRh
|
data_[La4Sm4Ir4Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Sm 1.1700 1.8500 1.2290
Ir 2.2000 1.3500 0.7650
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.0991]
_cell_length_b [7.0991]
_cell_length_c [7.0991]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LaSmIrRh]
_chemical_formula_sum '[La4 Sm4 Ir4 Rh4]'
_cell_volume [357.7785]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.2500 0.2500 0.2500 1
Sm Sm1 4 0.2500 0.2500 0.7500 1
Ir Ir2 4 0.0000 0.0000 0.0000 1
Rh Rh3 4 0.0000 0.0000 0.5000 1
]
|
ALEX_SCAN
|
agm003916367
|
MnCo2Pb
|
data_[Mn2Co4Pb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [3.7347]
_cell_length_b [3.7347]
_cell_length_c [7.8488]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [MnCo2Pb]
_chemical_formula_sum '[Mn2 Co4 Pb2]'
_cell_volume [109.4773]
_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 0.0000 0.0000 0.0000 1
Co Co1 2 0.0000 0.0000 0.5000 1
Co Co2 2 0.0000 0.5000 0.7500 1
Pb Pb3 2 0.0000 0.5000 0.2500 1
]
|
ALEX_PBE
|
agm001250246
|
Sm3Ge5O12
|
data_[Sm24Ge40O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.9716]
_cell_length_b [12.9716]
_cell_length_c [12.9716]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Sm3Ge5O12]
_chemical_formula_sum '[Sm24 Ge40 O96]'
_cell_volume [2182.6108]
_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
[
Sm Sm0 24 0.0000 0.2500 0.1250 1
Ge Ge1 24 0.0000 0.2500 0.3750 1
Ge Ge2 16 0.0000 0.0000 0.0000 1
O O3 96 0.0340 0.0614 0.6640 1
]
|
OQMD
|
1713279
|
ZnRe(PbO3)2
|
data_[Zn2Re2Pb4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Re 1.9000 1.3500 0.7125
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [5.5875]
_cell_length_b [5.5875]
_cell_length_c [8.1109]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [ZnRe(PbO3)2]
_chemical_formula_sum '[Zn2 Re2 Pb4 O12]'
_cell_volume [253.2282]
_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
[
Zn Zn0 2 0.0000 0.0000 0.0000 1
Re Re1 2 0.0000 0.0000 0.5000 1
Pb Pb2 4 0.0000 0.5000 0.2500 1
O O3 8 0.1956 0.2840 0.5000 1
O O4 4 0.0000 0.0000 0.2604 1
]
|
ALEX_PBE
|
agm001274867
|
NdFeN
|
data_[Nd1Fe1N1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Fe 1.8300 1.4000 0.8525
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.4412]
_cell_length_b [3.4412]
_cell_length_c [4.2490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [NdFeN]
_chemical_formula_sum '[Nd1 Fe1 N1]'
_cell_volume [43.5761]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 1 0.6667 0.3333 0.0000 1
Fe Fe1 1 0.0000 0.0000 0.5000 1
N N2 1 0.3333 0.6667 0.5000 1
]
|
ALEX_PBE
|
agm004345204
|
ZrMo2C
|
data_[Zr2Mo4C2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Mo 2.1600 1.4500 0.7750
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [2.9148]
_cell_length_b [4.7297]
_cell_length_c [8.6495]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [ZrMo2C]
_chemical_formula_sum '[Zr2 Mo4 C2]'
_cell_volume [119.2459]
_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 2 0.0000 0.0000 0.0000 1
Mo Mo1 4 0.0000 0.5000 0.1784 1
C C2 2 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm002894031
|
HfTlSn2
|
data_[Hf4Tl4Sn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Tl 1.6200 1.9000 1.3325
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.4098]
_cell_length_b [8.4098]
_cell_length_c [6.1266]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [HfTlSn2]
_chemical_formula_sum '[Hf4 Tl4 Sn8]'
_cell_volume [433.2972]
_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 0.5000 1
Tl Tl1 4 0.0000 0.0000 0.0000 1
Sn Sn2 8 0.2293 0.7500 0.6250 1
]
|
ALEX_PBE
|
agm005211569
|
BaZnSiPt
|
data_[Ba2Zn2Si2Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [4.3725]
_cell_length_b [4.7360]
_cell_length_c [9.6435]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [BaZnSiPt]
_chemical_formula_sum '[Ba2 Zn2 Si2 Pt2]'
_cell_volume [199.7019]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.5000 0.0396 1
Zn Zn1 2 0.0000 0.5000 0.3998 1
Si Si2 2 0.0000 0.0000 0.2727 1
Pt Pt3 2 0.0000 0.5000 0.6726 1
]
|
ALEX_PBE
|
agm002067782
|
HgGeBi
|
data_[Hg4Ge4Bi4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Ge 2.0100 1.2500 0.7700
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.6592]
_cell_length_b [5.8131]
_cell_length_c [10.2299]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [HgGeBi]
_chemical_formula_sum '[Hg4 Ge4 Bi4]'
_cell_volume [336.5370]
_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
[
Hg Hg0 4 0.0000 0.2500 0.9191 1
Ge Ge1 4 0.0000 0.2500 0.6027 1
Bi Bi2 4 0.0000 0.2500 0.3193 1
]
|
ALEX_PBE
|
agm003453516
|
Ac(TmSe2)2
|
data_[Ac4Tm8Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Tm 1.2500 1.7500 1.0950
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.1361]
_cell_length_b [13.3415]
_cell_length_c [13.8762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ac(TmSe2)2]
_chemical_formula_sum '[Ac4 Tm8 Se16]'
_cell_volume [765.7160]
_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
[
Ac Ac0 4 0.0000 0.1198 0.7500 1
Tm Tm1 8 0.0000 0.3704 0.5632 1
Se Se2 8 0.0000 0.2688 0.1161 1
Se Se3 4 0.0000 0.0000 0.0000 1
Se Se4 4 0.0000 0.4464 0.7500 1
]
|
OQMD
|
377278
|
YbUSi2
|
data_[Yb4U4Si8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
U 1.3800 1.7500 0.9913
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.9194]
_cell_length_b [6.9194]
_cell_length_c [6.9194]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [YbUSi2]
_chemical_formula_sum '[Yb4 U4 Si8]'
_cell_volume [331.2886]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Yb Yb0 4 0.0000 0.0000 0.0000 1
U U1 4 0.0000 0.0000 0.5000 1
Si Si2 8 0.2500 0.2500 0.2500 1
]
|
ALEX_PBE
|
agm003486949
|
Li6CdGe2
|
data_[Li6Cd1Ge2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cd 1.6900 1.5500 1.0900
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [7.7067]
_cell_length_b [7.7067]
_cell_length_c [2.8332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [Li6CdGe2]
_chemical_formula_sum '[Li6 Cd1 Ge2]'
_cell_volume [145.7279]
_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 6 0.0000 0.3438 0.5960 1
Cd Cd1 1 0.0000 0.0000 0.0000 1
Ge Ge2 2 0.3333 0.6667 0.0000 1
]
|
ALEX_PBE
|
agm004226642
|
TaSiBr
|
data_[Ta4Si4Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Si 1.9000 1.1000 0.5400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fmm2]
_cell_length_a [4.0398]
_cell_length_b [4.4863]
_cell_length_c [13.5444]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [42]
_chemical_formula_structural [TaSiBr]
_chemical_formula_sum '[Ta4 Si4 Br4]'
_cell_volume [245.4767]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 4 0.0000 0.0000 0.6645 1
Si Si1 4 0.0000 0.0000 0.3038 1
Br Br2 4 0.0000 0.0000 0.0317 1
]
|
ALEX_PBE
|
agm004910464
|
Li2NiBiF8
|
data_[Li4Ni2Bi2F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
Bi 2.0200 1.6000 1.0350
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.9419]
_cell_length_b [6.6236]
_cell_length_c [6.7049]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.5338]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2NiBiF8]
_chemical_formula_sum '[Li4 Ni2 Bi2 F16]'
_cell_volume [307.9924]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0242 0.5000 0.7528 1
Ni Ni1 2 0.0000 0.0000 0.0000 1
Bi Bi2 2 0.0000 0.0000 0.5000 1
F F3 8 0.0019 0.2016 0.7827 1
F F4 4 0.1788 0.5000 0.4982 1
F F5 4 0.2330 0.5000 0.9844 1
]
|
ALEX_SCAN
|
agm002729882
|
CaMn2S
|
data_[Ca4Mn8S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.8560]
_cell_length_b [5.8560]
_cell_length_c [5.8560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CaMn2S]
_chemical_formula_sum '[Ca4 Mn8 S4]'
_cell_volume [200.8194]
_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
Mn Mn1 8 0.2500 0.2500 0.2500 1
S S2 4 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm006033176
|
Tb(Pr4Tm3)2
|
data_[Tb1Pr8Tm6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Pr 1.1300 1.8500 1.0600
Tm 1.2500 1.7500 1.0950
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [9.4498]
_cell_length_b [9.4498]
_cell_length_c [6.5673]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Tb(Pr4Tm3)2]
_chemical_formula_sum '[Tb1 Pr8 Tm6]'
_cell_volume [507.8790]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 1 0.0000 0.0000 0.5000 1
Pr Pr1 6 0.0403 0.7510 0.1697 1
Pr Pr2 2 0.3333 0.6667 0.1218 1
Tm Tm3 6 0.0970 0.6572 0.6573 1
]
|
ALEX_PBE
|
agm006010494
|
Ac3NdY8
|
data_[Ac6Nd2Y16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Nd 1.1400 1.8500 1.2765
Y 1.2200 1.8000 1.0400
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [11.1981]
_cell_length_b [11.8051]
_cell_length_c [6.4821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Ac3NdY8]
_chemical_formula_sum '[Ac6 Nd2 Y16]'
_cell_volume [856.9065]
_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 4 0.0000 0.2527 0.4953 1
Ac Ac1 2 0.0000 0.0000 0.8408 1
Nd Nd2 2 0.0000 0.5000 0.8399 1
Y Y3 8 0.1690 0.2525 0.0022 1
Y Y4 4 0.1684 0.5000 0.3286 1
Y Y5 4 0.1723 0.0000 0.3313 1
]
|
OQMD
|
377194
|
NaSi2Sb
|
data_[Na4Si8Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Si 1.9000 1.1000 0.5400
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.9526]
_cell_length_b [6.9526]
_cell_length_c [6.9526]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NaSi2Sb]
_chemical_formula_sum '[Na4 Si8 Sb4]'
_cell_volume [336.0845]
_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
Si Si1 8 0.2500 0.2500 0.2500 1
Sb Sb2 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm005145655
|
NaHo2PdO5
|
data_[Na4Ho8Pd4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ho 1.2300 1.7500 1.0410
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.4711]
_cell_length_b [6.4711]
_cell_length_c [11.9063]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [NaHo2PdO5]
_chemical_formula_sum '[Na4 Ho8 Pd4 O20]'
_cell_volume [498.5783]
_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 0.2500 1
Ho Ho1 8 0.1734 0.3266 0.0000 1
Pd Pd2 4 0.0000 0.5000 0.2500 1
O O3 16 0.1353 0.3647 0.3838 1
O O4 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm004894708
|
TlH8Ir2Rh
|
data_[Tl3H24Ir6Rh3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
H 2.2000 0.2500 0.0000
Ir 2.2000 1.3500 0.7650
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [4.7305]
_cell_length_b [4.7305]
_cell_length_c [19.4449]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [TlH8Ir2Rh]
_chemical_formula_sum '[Tl3 H24 Ir6 Rh3]'
_cell_volume [376.8263]
_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
[
Tl Tl0 3 -0.0000 0.0000 0.5000 1
H H1 18 0.0125 0.7082 0.9421 1
H H2 6 0.0000 0.0000 0.2196 1
Ir Ir3 6 0.0000 0.0000 0.3013 1
Rh Rh4 3 0.0000 0.0000 0.0000 1
]
|
ALEX_SCAN
|
agm002361916
|
Ge2BRh6
|
data_[Ge8B4Rh24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [7.7901]
_cell_length_b [7.7901]
_cell_length_c [7.7901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ge2BRh6]
_chemical_formula_sum '[Ge8 B4 Rh24]'
_cell_volume [472.7526]
_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
[
Ge Ge0 8 0.2500 0.2500 0.2500 1
B B1 4 0.0000 0.0000 0.0000 1
Rh Rh2 24 0.0000 0.0000 0.2574 1
]
|
ALEX_PBE
|
agm001077601
|
Hf4Sn2H
|
data_[Hf8Sn4H2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.1595]
_cell_length_b [4.1595]
_cell_length_c [15.6717]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Hf4Sn2H]
_chemical_formula_sum '[Hf8 Sn4 H2]'
_cell_volume [271.1475]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 4 0.0000 0.0000 0.1748 1
Hf Hf1 4 0.0000 0.5000 0.0000 1
Sn Sn2 4 0.0000 0.0000 0.3605 1
H H3 2 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm003597014
|
La4NdHo4
|
data_[La8Nd2Ho8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Nd 1.1400 1.8500 1.2765
Ho 1.2300 1.7500 1.0410
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [10.9064]
_cell_length_b [10.9064]
_cell_length_c [5.1631]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [La4NdHo4]
_chemical_formula_sum '[La8 Nd2 Ho8]'
_cell_volume [614.1517]
_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 8 0.0000 0.3309 0.0000 1
Nd Nd1 2 0.0000 0.0000 0.0000 1
Ho Ho2 8 0.1652 0.8348 0.5000 1
]
|
ALEX_PBE
|
agm004605790
|
CsNa3(ThSe3)2
|
data_[Cs2Na6Th4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
Th 1.3000 1.8000 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.2775]
_cell_length_b [4.3826]
_cell_length_c [10.3905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4628]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsNa3(ThSe3)2]
_chemical_formula_sum '[Cs2 Na6 Th4 Se12]'
_cell_volume [818.4759]
_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 0.5000 0.0000 1
Na Na1 4 0.1494 0.0000 0.7362 1
Na Na2 2 0.0000 0.5000 0.5000 1
Th Th3 4 0.1641 0.0000 0.3424 1
Se Se4 4 0.0098 0.0000 0.2888 1
Se Se5 4 0.1696 0.5000 0.5455 1
Se Se6 4 0.1900 0.5000 0.1746 1
]
|
ALEX_PBE
|
agm001250815
|
Ga5(SnO4)3
|
data_[Ga40Sn24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.4919]
_cell_length_b [12.4919]
_cell_length_c [12.4919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Ga5(SnO4)3]
_chemical_formula_sum '[Ga40 Sn24 O96]'
_cell_volume [1949.3428]
_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
[
Ga Ga0 24 0.0000 0.2500 0.3750 1
Ga Ga1 16 0.0000 0.0000 0.0000 1
Sn Sn2 24 0.0000 0.2500 0.1250 1
O O3 96 0.0259 0.0533 0.6507 1
]
|
ALEX_PBE
|
agm001274584
|
NdBiPb
|
data_[Nd1Bi1Pb1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Bi 2.0200 1.6000 1.0350
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [5.4766]
_cell_length_b [5.4766]
_cell_length_c [3.6881]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [NdBiPb]
_chemical_formula_sum '[Nd1 Bi1 Pb1]'
_cell_volume [95.7992]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 1 0.3333 0.6667 0.3322 1
Bi Bi1 1 0.6667 0.3333 0.7928 1
Pb Pb2 1 0.0000 0.0000 0.8749 1
]
|
ALEX_PBE
|
agm005999635
|
Pu(Np2S5)2
|
data_[Pu2Np8S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
Np 1.3600 1.7500 1.0000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [10.1513]
_cell_length_b [10.1513]
_cell_length_c [6.4211]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Pu(Np2S5)2]
_chemical_formula_sum '[Pu2 Np8 S20]'
_cell_volume [661.6875]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pu Pu0 2 0.0000 0.0000 0.0000 1
Np Np1 8 0.1005 0.2998 0.5000 1
S S2 16 0.1002 0.7984 0.2518 1
S S3 4 0.0000 0.5000 0.2500 1
]
|
ALEX_PBE
|
agm001322949
|
PrCdSnAu
|
data_[Pr4Cd4Sn4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Cd 1.6900 1.5500 1.0900
Sn 1.9600 1.4500 0.8300
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.3437]
_cell_length_b [7.3437]
_cell_length_c [7.3437]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [PrCdSnAu]
_chemical_formula_sum '[Pr4 Cd4 Sn4 Au4]'
_cell_volume [396.0465]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.2500 0.2500 0.7500 1
Cd Cd1 4 0.2500 0.2500 0.2500 1
Sn Sn2 4 0.0000 0.0000 0.5000 1
Au Au3 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm004260325
|
SrYTc2
|
data_[Sr1Y1Tc2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Y 1.2200 1.8000 1.0400
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [3.3984]
_cell_length_b [4.1431]
_cell_length_c [7.6445]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7914]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [SrYTc2]
_chemical_formula_sum '[Sr1 Y1 Tc2]'
_cell_volume [105.3607]
_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 0.5832 0.5000 0.8137 1
Y Y1 1 0.8949 0.0000 0.4050 1
Tc Tc2 1 0.1306 0.0000 0.0790 1
Tc Tc3 1 0.3913 0.5000 0.2023 1
]
|
ALEX_PBE
|
agm004866273
|
Ac2Pr4NdHo
|
data_[Ac2Pr4Nd1Ho1]
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
Nd 1.1400 1.8500 1.2765
Ho 1.2300 1.7500 1.0410
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.5234]
_cell_length_b [3.7769]
_cell_length_c [12.4028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.3023]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ac2Pr4NdHo]
_chemical_formula_sum '[Ac2 Pr4 Nd1 Ho1]'
_cell_volume [300.6586]
_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
[
Ac Ac0 1 0.0000 0.0000 0.5000 1
Ac Ac1 1 0.5000 0.5000 0.5000 1
Pr Pr2 2 0.2486 0.0000 0.2421 1
Pr Pr3 2 0.2538 0.5000 0.7596 1
Nd Nd4 1 0.0000 0.5000 0.0000 1
Ho Ho5 1 0.5000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm005114500
|
LaErS2
|
data_[La3Er3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Er 1.2400 1.7500 1.0300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.9254]
_cell_length_b [3.9254]
_cell_length_c [20.8597]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [LaErS2]
_chemical_formula_sum '[La3 Er3 S6]'
_cell_volume [278.3627]
_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 3 0.0000 0.0000 0.5052 1
Er Er1 3 0.0000 0.0000 0.3281 1
S S2 3 0.0000 0.0000 0.7415 1
S S3 3 0.0000 0.0000 0.9252 1
]
|
ALEX_PBE
|
agm001476173
|
Ca2GeBAs
|
data_[Ca2Ge1B1As1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ge 2.0100 1.2500 0.7700
B 2.0400 0.8500 0.4100
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.3687]
_cell_length_b [5.3687]
_cell_length_c [3.8690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ca2GeBAs]
_chemical_formula_sum '[Ca2 Ge1 B1 As1]'
_cell_volume [111.5157]
_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 2 0.0000 0.5000 0.0000 1
Ge Ge1 1 0.5000 0.5000 0.5000 1
B B2 1 0.0000 0.0000 0.0000 1
As As3 1 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm004647729
|
Li3Np2CoN6
|
data_[Li6Np4Co2N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Np 1.3600 1.7500 1.0000
Co 1.8800 1.3500 0.7683
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.3482]
_cell_length_b [10.1649]
_cell_length_c [5.2113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8091]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Np2CoN6]
_chemical_formula_sum '[Li6 Np4 Co2 N12]'
_cell_volume [273.8989]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.1378 0.5000 1
Li Li1 2 0.0000 0.5000 0.5000 1
Np Np2 4 0.0000 0.3372 0.0000 1
Co Co3 2 0.0000 0.0000 0.0000 1
N N4 8 0.2468 0.1672 0.2187 1
N N5 4 0.2299 0.5000 0.2116 1
]
|
ALEX_PBE
|
agm003483005
|
Dy6TmTh2
|
data_[Dy6Tm1Th2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Tm 1.2500 1.7500 1.0950
Th 1.3000 1.8000 1.0800
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.5561]
_cell_length_b [3.5561]
_cell_length_c [26.2089]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Dy6TmTh2]
_chemical_formula_sum '[Dy6 Tm1 Th2]'
_cell_volume [287.0247]
_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 0.3333 0.6667 0.4363 1
Dy Dy1 2 0.3333 0.6667 0.7841 1
Dy Dy2 2 0.6667 0.3333 0.8929 1
Tm Tm3 1 0.3333 0.6667 0.0000 1
Th Th4 2 0.6667 0.3333 0.3283 1
]
|
ALEX_PBE
|
agm001535802
|
BeAlPdO2
|
data_[Be1Al1Pd1O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Al 1.6100 1.2500 0.6750
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 [3.3610]
_cell_length_b [3.3610]
_cell_length_c [5.8921]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [BeAlPdO2]
_chemical_formula_sum '[Be1 Al1 Pd1 O2]'
_cell_volume [66.5574]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 1 0.0000 0.0000 0.0000 1
Al Al1 1 0.0000 0.0000 0.5000 1
Pd Pd2 1 0.5000 0.5000 0.5000 1
O O3 2 0.0000 0.5000 0.0000 1
]
|
OQMD
|
452603
|
CeInRh2
|
data_[Ce4In4Rh8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
In 1.7800 1.5500 0.9400
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.8121]
_cell_length_b [6.8121]
_cell_length_c [6.8121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CeInRh2]
_chemical_formula_sum '[Ce4 In4 Rh8]'
_cell_volume [316.1088]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.0000 0.0000 0.5000 1
In In1 4 0.0000 0.0000 0.0000 1
Rh Rh2 8 0.2500 0.2500 0.2500 1
]
|
ALEX_PBE
|
agm003318538
|
Zr2Al2Se7
|
data_[Zr4Al4Se14]
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
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.5929]
_cell_length_b [11.0766]
_cell_length_c [6.6270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4796]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr2Al2Se7]
_chemical_formula_sum '[Zr4 Al4 Se14]'
_cell_volume [613.3827]
_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 0.3137 0.0000 1
Al Al1 4 0.2333 0.0000 0.3910 1
Se Se2 8 0.2442 0.3129 0.7856 1
Se Se3 4 0.0826 0.5000 0.2600 1
Se Se4 2 0.0000 0.0000 0.5000 1
]
|
ALEX_SCAN
|
agm002331917
|
CdPt5
|
data_[Cd2Pt10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.2990]
_cell_length_b [2.7813]
_cell_length_c [5.5684]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0986]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CdPt5]
_chemical_formula_sum '[Cd2 Pt10]'
_cell_volume [185.5266]
_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 0.5000 0.5000 1
Pt Pt1 4 0.1644 0.0000 0.8368 1
Pt Pt2 4 0.1712 0.0000 0.3312 1
Pt Pt3 2 0.0000 0.5000 0.0000 1
]
|
ALEX_SCAN
|
agm003171923
|
BaCu2Ir
|
data_[Ba3Cu6Ir3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cu 1.9000 1.3500 0.8200
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.2832]
_cell_length_b [4.2832]
_cell_length_c [16.2497]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [BaCu2Ir]
_chemical_formula_sum '[Ba3 Cu6 Ir3]'
_cell_volume [258.1762]
_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 0.2571 1
Cu Cu1 3 0.0000 0.0000 0.0763 1
Cu Cu2 3 0.0000 0.0000 0.7641 1
Ir Ir3 3 0.0000 0.0000 0.4424 1
]
|
ALEX_SCAN
|
agm004272746
|
BeTlSe2
|
data_[Be1Tl1Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Tl 1.6200 1.9000 1.3325
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.3014]
_cell_length_b [3.7802]
_cell_length_c [6.3935]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7003]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [BeTlSe2]
_chemical_formula_sum '[Be1 Tl1 Se2]'
_cell_volume [101.4141]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 1 0.6954 0.5000 0.7761 1
Tl Tl1 1 0.9569 0.0000 0.3702 1
Se Se2 1 0.4777 0.5000 0.4358 1
Se Se3 1 0.8699 0.0000 0.9179 1
]
|
ALEX_PBE
|
agm001908573
|
PaTiNbRe
|
data_[Pa4Ti4Nb4Re4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pa 1.5000 1.8000 1.0400
Ti 1.5400 1.4000 0.8517
Nb 1.6000 1.4500 0.8200
Re 1.9000 1.3500 0.7125
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.6451]
_cell_length_b [6.6451]
_cell_length_c [6.6451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [PaTiNbRe]
_chemical_formula_sum '[Pa4 Ti4 Nb4 Re4]'
_cell_volume [293.4292]
_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
[
Pa Pa0 4 0.0000 0.0000 0.5000 1
Ti Ti1 4 0.0000 0.0000 0.0000 1
Nb Nb2 4 0.2500 0.2500 0.7500 1
Re Re3 4 0.2500 0.2500 0.2500 1
]
|
ALEX_PBE
|
agm004651804
|
Tb3Sm6Tm2Mg
|
data_[Tb6Sm12Tm4Mg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Sm 1.1700 1.8500 1.2290
Tm 1.2500 1.7500 1.0950
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.1887]
_cell_length_b [10.7258]
_cell_length_c [11.6998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.2236]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tb3Sm6Tm2Mg]
_chemical_formula_sum '[Tb6 Sm12 Tm4 Mg2]'
_cell_volume [764.2825]
_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 0.0000 0.1665 0.5000 1
Tb Tb1 2 0.0000 0.5000 0.5000 1
Sm Sm2 8 0.2476 0.1665 0.2464 1
Sm Sm3 4 0.2482 0.5000 0.2478 1
Tm Tm4 4 0.0000 0.3338 0.0000 1
Mg Mg5 2 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm003562762
|
CePu3S4
|
data_[Ce1Pu3S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Pu 1.2800 1.7500 0.9675
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.6327]
_cell_length_b [5.6327]
_cell_length_c [5.6327]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CePu3S4]
_chemical_formula_sum '[Ce1 Pu3 S4]'
_cell_volume [178.7074]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 1 0.0000 0.0000 0.0000 1
Pu Pu1 3 0.0000 0.5000 0.5000 1
S S2 3 0.0000 0.0000 0.5000 1
S S3 1 0.5000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm002906118
|
Zr2SbTe
|
data_[Zr8Sb4Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Sb 2.0500 1.4500 0.8300
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [6.5231]
_cell_length_b [6.5231]
_cell_length_c [13.0519]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Zr2SbTe]
_chemical_formula_sum '[Zr8 Sb4 Te4]'
_cell_volume [555.3716]
_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 8 0.2470 0.2500 0.6250 1
Sb Sb1 4 0.0000 0.0000 0.5000 1
Te Te2 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm006055323
|
Ca4SbSe2
|
data_[Ca16Sb4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sb 2.0500 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [9.5291]
_cell_length_b [9.5291]
_cell_length_c [9.3298]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Ca4SbSe2]
_chemical_formula_sum '[Ca16 Sb4 Se8]'
_cell_volume [847.1857]
_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 16 0.0000 0.1839 0.3222 1
Sb Sb1 4 0.0000 0.0000 0.0000 1
Se Se2 8 0.0000 0.2500 0.6250 1
]
|
ALEX_PBE
|
agm002696735
|
MgFeI2
|
data_[Mg4Fe4I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Fe 1.8300 1.4000 0.8525
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.3488]
_cell_length_b [7.3488]
_cell_length_c [7.3488]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [MgFeI2]
_chemical_formula_sum '[Mg4 Fe4 I8]'
_cell_volume [396.8714]
_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 0.0000 1
Fe Fe1 4 0.0000 0.0000 0.5000 1
I I2 8 0.2500 0.2500 0.2500 1
]
|
ALEX_PBE
|
agm002784990
|
SiTeSe2
|
data_[Si3Te3Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
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 [3.6590]
_cell_length_b [3.6590]
_cell_length_c [25.7499]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [SiTeSe2]
_chemical_formula_sum '[Si3 Te3 Se6]'
_cell_volume [298.5595]
_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
[
Si Si0 3 -0.0000 -0.0000 0.5000 1
Te Te1 3 0.0000 0.0000 0.0000 1
Se Se2 6 0.0000 0.0000 0.1100 1
]
|
ALEX_PBE
|
agm004852572
|
LiMn2SnSe4
|
data_[Li2Mn4Sn2Se8]
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
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [8.3944]
_cell_length_b [7.4458]
_cell_length_c [6.8741]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [LiMn2SnSe4]
_chemical_formula_sum '[Li2 Mn4 Sn2 Se8]'
_cell_volume [429.6496]
_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 0.1617 0.9993 1
Mn Mn1 4 0.2499 0.3409 0.4990 1
Sn Sn2 2 0.0000 0.8361 0.4973 1
Se Se3 4 0.2393 0.3439 0.8670 1
Se Se4 2 0.0000 0.1885 0.3751 1
Se Se5 2 0.0000 0.8240 0.8964 1
]
|
ALEX_PBE
|
agm002486432
|
LaInH3
|
data_[La1In1H3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
In 1.7800 1.5500 0.9400
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.0745]
_cell_length_b [4.0745]
_cell_length_c [4.0745]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [LaInH3]
_chemical_formula_sum '[La1 In1 H3]'
_cell_volume [67.6420]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 1 0.5000 0.5000 0.5000 1
In In1 1 0.0000 0.0000 0.0000 1
H H2 3 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm002703902
|
La2CdN
|
data_[La8Cd4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Cd 1.6900 1.5500 1.0900
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.2450]
_cell_length_b [7.2450]
_cell_length_c [7.2450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [La2CdN]
_chemical_formula_sum '[La8 Cd4 N4]'
_cell_volume [380.2911]
_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 0.2500 0.2500 0.2500 1
Cd Cd1 4 0.0000 0.0000 0.5000 1
N N2 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm001253237
|
Rb3Cd5Hg12
|
data_[Rb24Cd40Hg96]
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
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [18.6959]
_cell_length_b [18.6959]
_cell_length_c [18.6959]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Rb3Cd5Hg12]
_chemical_formula_sum '[Rb24 Cd40 Hg96]'
_cell_volume [6534.8588]
_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
[
Rb Rb0 24 0.0000 0.2500 0.1250 1
Cd Cd1 24 0.0000 0.2500 0.3750 1
Cd Cd2 16 0.0000 0.0000 0.0000 1
Hg Hg3 96 0.0666 0.4320 0.1238 1
]
|
ALEX_PBE
|
agm003016188
|
Cd2IrSe2
|
data_[Cd4Ir2Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Ir 2.2000 1.3500 0.7650
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.4048]
_cell_length_b [7.4048]
_cell_length_c [3.7847]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Cd2IrSe2]
_chemical_formula_sum '[Cd4 Ir2 Se4]'
_cell_volume [207.5154]
_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 4 0.1403 0.3597 0.0000 1
Ir Ir1 2 0.0000 0.0000 0.0000 1
Se Se2 4 0.1736 0.6736 0.5000 1
]
|
ALEX_PBE
|
agm003490813
|
Tm(ScPd3)2
|
data_[Tm2Sc4Pd12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Sc 1.3600 1.6000 0.8850
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.6577]
_cell_length_b [7.5929]
_cell_length_c [9.4781]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Tm(ScPd3)2]
_chemical_formula_sum '[Tm2 Sc4 Pd12]'
_cell_volume [335.1938]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 2 0.0000 0.0000 0.0000 1
Sc Sc1 4 0.0000 0.0000 0.3351 1
Pd Pd2 8 0.0000 0.3023 0.1730 1
Pd Pd3 4 0.0000 0.2878 0.5000 1
]
|
ALEX_SCAN
|
agm004373638
|
ScSb2Pt
|
data_[Sc2Sb4Pt2]
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
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [4.0622]
_cell_length_b [4.0622]
_cell_length_c [9.7417]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [ScSb2Pt]
_chemical_formula_sum '[Sc2 Sb4 Pt2]'
_cell_volume [160.7563]
_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 0.0000 0.0000 1
Sb Sb1 2 0.0000 0.0000 0.5000 1
Sb Sb2 2 0.0000 0.5000 0.7500 1
Pt Pt3 2 0.0000 0.5000 0.2500 1
]
|
MP
|
mvc-9192
|
CaNi3O7
|
data_[Ca4Ni12O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.4232]
_cell_length_b [10.2490]
_cell_length_c [5.2655]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CaNi3O7]
_chemical_formula_sum '[Ca4 Ni12 O28]'
_cell_volume [616.4666]
_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 0.0858 0.2500 0.3259 1
Ni Ni1 8 0.2002 0.5243 0.7997 1
Ni Ni2 4 0.2384 0.7500 0.3240 1
O O3 8 0.0592 0.5938 0.7406 1
O O4 8 0.2060 0.1199 0.0482 1
O O5 8 0.2273 0.1206 0.5719 1
O O6 4 0.0762 0.7500 0.4110 1
]
|
ALEX_PBE
|
agm003469537
|
Y5Sb2Pb
|
data_[Y5Sb2Pb1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Sb 2.0500 1.4500 0.8300
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.1227]
_cell_length_b [6.1731]
_cell_length_c [6.4138]
_cell_angle_alpha [87.4369]
_cell_angle_beta [89.0872]
_cell_angle_gamma [76.2053]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Y5Sb2Pb]
_chemical_formula_sum '[Y5 Sb2 Pb1]'
_cell_volume [235.1854]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 1 0.2088 0.4754 0.1605 1
Y Y1 1 0.2537 0.0724 0.6682 1
Y Y2 1 0.6493 0.4902 0.6470 1
Y Y3 1 0.7625 0.9526 0.9170 1
Y Y4 1 0.7805 0.9862 0.4026 1
Sb Sb5 1 0.1252 0.5976 0.6606 1
Sb Sb6 1 0.7139 0.4627 0.1463 1
Pb Pb7 1 0.2831 0.9630 0.1749 1
]
|
ALEX_PBE
|
agm004747641
|
CaIn2GeRh2
|
data_[Ca1In2Ge1Rh2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
In 1.7800 1.5500 0.9400
Ge 2.0100 1.2500 0.7700
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.6997]
_cell_length_b [4.6997]
_cell_length_c [6.0099]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CaIn2GeRh2]
_chemical_formula_sum '[Ca1 In2 Ge1 Rh2]'
_cell_volume [132.7420]
_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 0.5000 1
In In1 2 0.5000 0.5000 0.2614 1
Ge Ge2 1 0.0000 0.0000 0.0000 1
Rh Rh3 2 0.0000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm002815795
|
KBa2Cl
|
data_[K4Ba8Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ba 0.8900 2.1500 1.4900
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [10.2831]
_cell_length_b [10.2831]
_cell_length_c [8.8411]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [KBa2Cl]
_chemical_formula_sum '[K4 Ba8 Cl4]'
_cell_volume [934.8824]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.0000 1
Ba Ba1 8 0.1381 0.2500 0.6250 1
Cl Cl2 4 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm005574566
|
Ce2(ThIn)3
|
data_[Ce2Th3In3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Th 1.3000 1.8000 1.0800
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [4.8859]
_cell_length_b [4.9144]
_cell_length_c [9.6010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Ce2(ThIn)3]
_chemical_formula_sum '[Ce2 Th3 In3]'
_cell_volume [230.5300]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 2 0.0000 0.0000 0.2436 1
Th Th1 2 0.5000 0.5000 0.2443 1
Th Th2 1 0.5000 0.0000 0.5000 1
In In3 1 0.0000 0.5000 0.0000 1
In In4 1 0.0000 0.5000 0.5000 1
In In5 1 0.5000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm004934814
|
PuGa(PbO3)2
|
data_[Pu2Ga2Pb4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
Ga 1.8100 1.3000 0.7600
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [5.8563]
_cell_length_b [8.2949]
_cell_length_c [5.8713]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [PuGa(PbO3)2]
_chemical_formula_sum '[Pu2 Ga2 Pb4 O12]'
_cell_volume [285.2129]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pu Pu0 2 0.0000 0.0000 0.7679 1
Ga Ga1 2 0.0000 0.5000 0.7562 1
Pb Pb2 4 0.0000 0.2617 0.2944 1
O O3 4 0.0000 0.2636 0.7159 1
O O4 4 0.2400 0.5000 0.4875 1
O O5 4 0.2432 0.5000 0.9887 1
]
|
ALEX_SCAN
|
agm003162002
|
MgSc
|
data_[Mg4Sc4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Sc 1.3600 1.6000 0.8850
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [3.4042]
_cell_length_b [5.1927]
_cell_length_c [10.3557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [MgSc]
_chemical_formula_sum '[Mg4 Sc4]'
_cell_volume [183.0610]
_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 0.2500 0.6344 1
Sc Sc1 4 0.0000 0.2500 0.1188 1
]
|
ALEX_PBE
|
agm001996407
|
NaTh2O
|
data_[Na3Th6O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Th 1.3000 1.8000 1.0800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.5679]
_cell_length_b [3.5679]
_cell_length_c [30.5981]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NaTh2O]
_chemical_formula_sum '[Na3 Th6 O3]'
_cell_volume [337.3212]
_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
[
Na Na0 3 0.0000 0.0000 0.0000 1
Th Th1 6 0.0000 0.0000 0.1186 1
O O2 3 -0.0000 -0.0000 0.5000 1
]
|
ALEX_PBE
|
agm001959062
|
LiPr2Er
|
data_[Li3Pr6Er3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Pr 1.1300 1.8500 1.0600
Er 1.2400 1.7500 1.0300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.5353]
_cell_length_b [3.5353]
_cell_length_c [37.3417]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LiPr2Er]
_chemical_formula_sum '[Li3 Pr6 Er3]'
_cell_volume [404.1882]
_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
Pr Pr1 6 0.0000 0.0000 0.9107 1
Er Er2 3 -0.0000 -0.0000 0.5000 1
]
|
ALEX_PBE
|
agm006030551
|
La6HIr3
|
data_[La12H2Ir6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
H 2.2000 0.2500 0.0000
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9536]
_cell_length_b [7.4853]
_cell_length_c [12.2369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.8565]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [La6HIr3]
_chemical_formula_sum '[La12 H2 Ir6]'
_cell_volume [546.7746]
_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 0.1027 0.6814 0.9337 1
La La1 4 0.2341 0.1766 0.9163 1
La La2 4 0.4138 0.5566 0.7484 1
Ir Ir3 4 0.1745 0.6124 0.2217 1
H H4 2 0.0000 0.0000 0.0000 1
Ir Ir5 2 0.5000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm001438246
|
RbAg2GeAs
|
data_[Rb1Ag2Ge1As1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ag 1.9300 1.6000 1.0867
Ge 2.0100 1.2500 0.7700
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.4529]
_cell_length_b [5.4529]
_cell_length_c [5.7745]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [RbAg2GeAs]
_chemical_formula_sum '[Rb1 Ag2 Ge1 As1]'
_cell_volume [171.6975]
_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 0.5000 0.5000 0.0000 1
Ag Ag1 2 0.0000 0.5000 0.0000 1
Ge Ge2 1 0.5000 0.5000 0.5000 1
As As3 1 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm003703115
|
NdDy12Sc7
|
data_[Nd3Dy36Sc21]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Dy 1.2200 1.7500 1.1310
Sc 1.3600 1.6000 0.8850
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [13.0175]
_cell_length_b [13.0175]
_cell_length_c [11.9633]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NdDy12Sc7]
_chemical_formula_sum '[Nd3 Dy36 Sc21]'
_cell_volume [1755.6538]
_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 0.0000 1
Dy Dy1 18 0.0000 0.2620 0.0000 1
Dy Dy2 18 0.0455 0.5227 0.1199 1
Sc Sc3 18 0.0858 0.1716 0.7590 1
Sc Sc4 3 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm004731173
|
Rb4La3UTe8
|
data_[Rb12La9U3Te24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
La 1.1000 1.9500 1.1720
U 1.3800 1.7500 0.9913
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [9.4331]
_cell_length_b [9.4331]
_cell_length_c [25.6379]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Rb4La3UTe8]
_chemical_formula_sum '[Rb12 La9 U3 Te24]'
_cell_volume [1975.7028]
_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
[
Rb Rb0 9 0.0000 0.5000 0.5000 1
Rb Rb1 3 -0.0000 -0.0000 0.5000 1
La La2 9 0.0000 0.5000 0.0000 1
U U3 3 -0.0000 -0.0000 0.0000 1
Te Te4 18 0.0057 0.5029 0.7349 1
Te Te5 6 0.0000 0.0000 0.2642 1
]
|
ALEX_SCAN
|
agm004420654
|
InTe2Ru
|
data_[In2Te4Ru2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Te 2.1000 1.4000 1.2933
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [3.1320]
_cell_length_b [4.3217]
_cell_length_c [14.8511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [InTe2Ru]
_chemical_formula_sum '[In2 Te4 Ru2]'
_cell_volume [201.0162]
_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
[
In In0 2 0.0000 0.0000 0.1150 1
Te Te1 2 0.0000 0.0000 0.7809 1
Te Te2 2 0.5000 0.0000 0.4600 1
Ru Ru3 2 0.5000 0.0000 0.6399 1
]
|
ALEX_PBE
|
agm003659061
|
Dy5Sb4O
|
data_[Dy10Sb8O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4]
_cell_length_a [9.4090]
_cell_length_b [9.4090]
_cell_length_c [6.1697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [79]
_chemical_formula_structural [Dy5Sb4O]
_chemical_formula_sum '[Dy10 Sb8 O2]'
_cell_volume [546.2033]
_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 8 0.0983 0.7255 0.0036 1
Dy Dy1 2 0.0000 0.0000 0.4129 1
Sb Sb2 8 0.0891 0.6966 0.5044 1
O O3 2 0.0000 0.0000 0.0654 1
]
|
ALEX_PBE
|
agm002862993
|
NaCrSn2
|
data_[Na4Cr4Sn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [4.5682]
_cell_length_b [4.5682]
_cell_length_c [19.8617]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [NaCrSn2]
_chemical_formula_sum '[Na4 Cr4 Sn8]'
_cell_volume [414.4748]
_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
Cr Cr1 4 0.0000 0.0000 0.0000 1
Sn Sn2 8 0.2245 0.2500 0.1250 1
]
|
ALEX_PBE
|
agm004647127
|
K2Rb3AgCl6
|
data_[K4Rb6Ag2Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
Ag 1.9300 1.6000 1.0867
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.7722]
_cell_length_b [13.8549]
_cell_length_c [7.8183]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2404]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2Rb3AgCl6]
_chemical_formula_sum '[K4 Rb6 Ag2 Cl12]'
_cell_volume [799.5985]
_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 0.1639 0.5000 1
K K1 4 0.0000 0.3281 0.0000 1
Rb Rb2 2 0.0000 0.5000 0.5000 1
Ag Ag3 2 0.0000 0.0000 0.0000 1
Cl Cl4 8 0.2475 0.3346 0.7564 1
Cl Cl5 4 0.2168 0.0000 0.8033 1
]
|
ALEX_PBE
|
agm004995471
|
CsCuPbS2
|
data_[Cs2Cu2Pb2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cu 1.9000 1.3500 0.8200
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [8.1205]
_cell_length_b [5.1994]
_cell_length_c [8.1837]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1490]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [CsCuPbS2]
_chemical_formula_sum '[Cs2 Cu2 Pb2 S4]'
_cell_volume [326.4107]
_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 0.5000 0.2343 0.2500 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
Pb Pb2 2 0.0000 0.4237 0.7500 1
S S3 4 0.2118 0.2534 0.5051 1
]
|
ALEX_PBE
|
agm002655601
|
Ca2MnI
|
data_[Ca8Mn4I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.8682]
_cell_length_b [7.8682]
_cell_length_c [7.8682]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ca2MnI]
_chemical_formula_sum '[Ca8 Mn4 I4]'
_cell_volume [487.1144]
_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 8 0.2500 0.2500 0.2500 1
Mn Mn1 4 0.0000 0.0000 0.0000 1
I I2 4 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm004593895
|
Cs2U2PaN7
|
data_[Cs4U4Pa2N14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
U 1.3800 1.7500 0.9913
Pa 1.5000 1.8000 1.0400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.8643]
_cell_length_b [6.0791]
_cell_length_c [13.1926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6271]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs2U2PaN7]
_chemical_formula_sum '[Cs4 U4 Pa2 N14]'
_cell_volume [458.9412]
_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 4 0.1963 0.0000 0.3885 1
U U1 4 0.1068 0.5000 0.1676 1
Pa Pa2 2 0.0000 0.0000 0.0000 1
N N3 8 0.1467 0.2235 0.8842 1
N N4 4 0.1551 0.5000 0.3163 1
N N5 2 0.0000 0.5000 0.0000 1
]
|
OQMD
|
417781
|
Ba2HfNb
|
data_[Ba8Hf4Nb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Hf 1.3000 1.5500 0.8500
Nb 1.6000 1.4500 0.8200
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.0344]
_cell_length_b [8.0344]
_cell_length_c [8.0344]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2HfNb]
_chemical_formula_sum '[Ba8 Hf4 Nb4]'
_cell_volume [518.6243]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.2500 0.2500 0.2500 1
Hf Hf1 4 0.0000 0.0000 0.5000 1
Nb Nb2 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm005801938
|
Y4IrRu
|
data_[Y16Ir4Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ir 2.2000 1.3500 0.7650
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.9916]
_cell_length_b [12.9828]
_cell_length_c [6.3399]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.7181]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Y4IrRu]
_chemical_formula_sum '[Y16 Ir4 Ru4]'
_cell_volume [608.3333]
_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 8 0.1307 0.1771 0.0981 1
Y Y1 8 0.1957 0.5626 0.7658 1
Ru Ru2 4 0.0000 0.0001 0.2500 1
Ir Ir3 4 0.0000 0.3648 0.7500 1
]
|
ALEX_PBE
|
agm005036399
|
NaAcPuTe3
|
data_[Na2Ac2Pu2Te6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ac 1.1000 1.9500 1.2600
Pu 1.2800 1.7500 0.9675
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.0369]
_cell_length_b [4.5967]
_cell_length_c [10.1931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3432]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NaAcPuTe3]
_chemical_formula_sum '[Na2 Ac2 Pu2 Te6]'
_cell_volume [406.3135]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.4004 0.2500 0.4127 1
Ac Ac1 2 0.2918 0.2500 0.7634 1
Pu Pu2 2 0.1770 0.7500 0.1552 1
Te Te3 2 0.0561 0.7500 0.8351 1
Te Te4 2 0.2355 0.7500 0.4996 1
Te Te5 2 0.4131 0.2500 0.1227 1
]
|
ALEX_PBE
|
agm001649454
|
VCr2ReH
|
data_[V1Cr2Re1H1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
Re 1.9000 1.3500 0.7125
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.6667]
_cell_length_b [3.6667]
_cell_length_c [4.0330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [VCr2ReH]
_chemical_formula_sum '[V1 Cr2 Re1 H1]'
_cell_volume [54.2208]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 1 0.5000 0.5000 0.5000 1
Cr Cr1 2 0.0000 0.5000 0.0000 1
Re Re2 1 0.0000 0.0000 0.5000 1
H H3 1 0.5000 0.5000 0.0000 1
]
|
OQMD
|
1441284
|
EuCl2
|
data_[Eu2Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.5592]
_cell_length_b [3.5592]
_cell_length_c [12.8477]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [EuCl2]
_chemical_formula_sum '[Eu2 Cl4]'
_cell_volume [162.7535]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Eu Eu0 2 0.0000 0.0000 0.0000 1
Cl Cl1 4 0.0000 0.0000 0.3788 1
]
|
OQMD
|
1472591
|
HgF2
|
data_[Hg2F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [3.7023]
_cell_length_b [3.7023]
_cell_length_c [7.1515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [HgF2]
_chemical_formula_sum '[Hg2 F4]'
_cell_volume [84.8940]
_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
[
Hg Hg0 2 0.3333 0.6667 0.3713 1
F F1 2 0.0000 0.0000 0.2454 1
F F2 2 0.3333 0.6667 0.0083 1
]
|
ALEX_PBE
|
agm005784587
|
Sr2SI
|
data_[Sr4S2I2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.3658]
_cell_length_b [4.3658]
_cell_length_c [15.7117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Sr2SI]
_chemical_formula_sum '[Sr4 S2 I2]'
_cell_volume [259.3433]
_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 4 0.3333 0.6667 0.4009 1
S S1 2 0.0000 0.0000 0.0000 1
I I2 2 0.3333 0.6667 0.7500 1
]
|
ALEX_PBE
|
agm006030359
|
Y4ErTh3
|
data_[Y8Er2Th6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Er 1.2400 1.7500 1.0300
Th 1.3000 1.8000 1.0800
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [5.0421]
_cell_length_b [10.1065]
_cell_length_c [10.1262]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Y4ErTh3]
_chemical_formula_sum '[Y8 Er2 Th6]'
_cell_volume [516.0147]
_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 0.2493 0.1290 1
Y Y1 2 0.0000 0.0000 0.8719 1
Y Y2 2 0.0000 0.5000 0.8687 1
Er Er3 2 0.0000 0.5000 0.3779 1
Th Th4 4 0.0000 0.2524 0.6213 1
Th Th5 2 0.0000 0.0000 0.3774 1
]
|
QE_TB
|
JQE-735252
|
BiRh2
|
data_[Bi1Rh2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.0140]
_cell_length_b [3.0140]
_cell_length_c [5.7988]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [BiRh2]
_chemical_formula_sum '[Bi1 Rh2]'
_cell_volume [45.6197]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 1 0.0000 0.0000 0.0000 1
Rh Rh1 2 0.3333 0.6667 0.6638 1
]
|
ALEX_PBE
|
agm005730202
|
Li(PrAg3)2
|
data_[Li1Pr2Ag6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Pr 1.1300 1.8500 1.0600
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [8.4819]
_cell_length_b [8.4819]
_cell_length_c [3.2425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [Li(PrAg3)2]
_chemical_formula_sum '[Li1 Pr2 Ag6]'
_cell_volume [202.0207]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0000 0.0000 0.0000 1
Pr Pr1 2 0.3333 0.6667 0.0000 1
Ag Ag2 6 0.0000 0.3269 0.5000 1
]
|
ALEX_PBE
|
agm004871273
|
LaTb4PmTm2
|
data_[La2Tb8Pm2Tm4]
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
Pm 1.1300 1.8500 1.1100
Tm 1.2500 1.7500 1.0950
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [7.1620]
_cell_length_b [7.1719]
_cell_length_c [10.0913]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [LaTb4PmTm2]
_chemical_formula_sum '[La2 Tb8 Pm2 Tm4]'
_cell_volume [518.3370]
_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 8 0.2467 0.2478 0.2541 1
La La1 1 0.5000 0.0000 0.0000 1
La La2 1 0.5000 0.5000 0.0000 1
Pm Pm3 1 0.0000 0.5000 0.0000 1
Pm Pm4 1 0.5000 0.5000 0.5000 1
Tm Tm5 1 0.0000 0.0000 0.0000 1
Tm Tm6 1 0.0000 0.0000 0.5000 1
Tm Tm7 1 0.0000 0.5000 0.5000 1
Tm Tm8 1 0.5000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm004979829
|
ErAl(GaS3)2
|
data_[Er4Al4Ga8S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Al 1.6100 1.2500 0.6750
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.5557]
_cell_length_b [11.6679]
_cell_length_c [6.7794]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1589]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ErAl(GaS3)2]
_chemical_formula_sum '[Er4 Al4 Ga8 S24]'
_cell_volume [932.3401]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 4 0.0000 0.1194 0.7500 1
Al Al1 4 0.0000 0.1968 0.2500 1
Ga Ga2 8 0.1751 0.4303 0.7065 1
S S3 8 0.1166 0.0700 0.1583 1
S S4 8 0.1221 0.2477 0.5689 1
S S5 8 0.1322 0.4144 0.0028 1
]
|
ALEX_PBE
|
agm002952204
|
Cd2Ag2Sb
|
data_[Cd4Ag4Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Ag 1.9300 1.6000 1.0867
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [8.3717]
_cell_length_b [8.3717]
_cell_length_c [3.1031]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Cd2Ag2Sb]
_chemical_formula_sum '[Cd4 Ag4 Sb2]'
_cell_volume [217.4794]
_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 4 0.1697 0.6697 0.5000 1
Ag Ag1 4 0.1264 0.3736 0.0000 1
Sb Sb2 2 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm005461479
|
TaMoRu4
|
data_[Ta4Mo4Ru16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Mo 2.1600 1.4500 0.7750
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.1764]
_cell_length_b [7.1764]
_cell_length_c [7.1764]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [TaMoRu4]
_chemical_formula_sum '[Ta4 Mo4 Ru16]'
_cell_volume [369.5848]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 4 0.0000 0.0000 0.0000 1
Mo Mo1 4 0.2500 0.2500 0.2500 1
Ru Ru2 16 0.1249 0.3751 0.8751 1
]
|
ALEX_PBE
|
agm002857927
|
PtNO2
|
data_[Pt4N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pt 2.2800 1.3500 0.8050
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [5.0576]
_cell_length_b [5.0576]
_cell_length_c [7.2901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [PtNO2]
_chemical_formula_sum '[Pt4 N4 O8]'
_cell_volume [186.4736]
_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
[
Pt Pt0 4 0.0000 0.0000 0.0000 1
N N1 4 0.0000 0.0000 0.5000 1
O O2 8 0.2152 0.2500 0.6250 1
]
|
ALEX_PBE
|
agm003733478
|
Ti4ZnSn
|
data_[Ti8Zn2Sn2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Zn 1.6500 1.3500 0.8800
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [4.6855]
_cell_length_b [5.6471]
_cell_length_c [7.9068]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Ti4ZnSn]
_chemical_formula_sum '[Ti8 Zn2 Sn2]'
_cell_volume [209.2099]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.0000 0.2440 0.7641 1
Ti Ti1 2 0.0000 0.5000 0.0805 1
Ti Ti2 2 0.0000 0.5000 0.4109 1
Zn Zn3 2 0.0000 0.0000 0.0684 1
Sn Sn4 2 0.0000 0.0000 0.4030 1
]
|
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