Database
stringclasses 6
values | Material ID
stringlengths 4
12
| Reduced Formula
stringlengths 1
25
| CIF
stringlengths 759
8.78k
|
|---|---|---|---|
ALEX_PBE
|
agm004569469
|
Li2Mg4TlIn2
|
data_[Li2Mg4Tl1In2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
Tl 1.6200 1.9000 1.3325
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2962]
_cell_length_b [5.4293]
_cell_length_c [7.3385]
_cell_angle_alpha [73.7138]
_cell_angle_beta [79.2064]
_cell_angle_gamma [86.0497]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Mg4TlIn2]
_chemical_formula_sum '[Li2 Mg4 Tl1 In2]'
_cell_volume [198.9351]
_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 2 0.2257 0.4500 0.1020 1
Mg Mg1 2 0.1292 0.2287 0.5370 1
Mg Mg2 2 0.4350 0.8872 0.2288 1
Tl Tl3 1 0.0000 0.0000 0.0000 1
In In4 2 0.3210 0.6563 0.6819 1
]
|
ALEX_PBE
|
agm001304166
|
PmThCoPt
|
data_[Pm4Th4Co4Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Th 1.3000 1.8000 1.0800
Co 1.8800 1.3500 0.7683
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.0828]
_cell_length_b [7.0828]
_cell_length_c [7.0828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [PmThCoPt]
_chemical_formula_sum '[Pm4 Th4 Co4 Pt4]'
_cell_volume [355.3202]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pm Pm0 4 0.2500 0.2500 0.7500 1
Th Th1 4 0.2500 0.2500 0.2500 1
Co Co2 4 0.0000 0.0000 0.0000 1
Pt Pt3 4 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm003670913
|
Pr(NiPt2)4
|
data_[Pr3Ni12Pt24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ni 1.9100 1.3500 0.7400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.6268]
_cell_length_b [7.6268]
_cell_length_c [14.4987]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Pr(NiPt2)4]
_chemical_formula_sum '[Pr3 Ni12 Pt24]'
_cell_volume [730.3812]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 3 0.0000 0.0000 0.0000 1
Ni Ni1 9 0.0000 0.5000 0.0000 1
Ni Ni2 3 -0.0000 -0.0000 0.5000 1
Pt Pt3 18 0.0633 0.5317 0.8244 1
Pt Pt4 6 0.0000 0.0000 0.2933 1
]
|
ALEX_PBE
|
agm002030056
|
ZrVNi
|
data_[Zr4V4Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
V 1.6300 1.3500 0.7775
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.5910]
_cell_length_b [3.8806]
_cell_length_c [5.1624]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4553]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [ZrVNi]
_chemical_formula_sum '[Zr4 V4 Ni4]'
_cell_volume [192.1291]
_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 2 0.0681 0.0000 0.8419 1
Zr Zr1 2 0.1446 0.5000 0.3452 1
V V2 2 0.3580 0.0000 0.6253 1
V V3 2 0.4254 0.5000 0.3376 1
Ni Ni4 2 0.2784 0.5000 0.8398 1
Ni Ni5 2 0.3622 0.0000 0.1051 1
]
|
ALEX_PBE
|
agm003358735
|
Pr3Ni9Ge2
|
data_[Pr6Ni18Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ni 1.9100 1.3500 0.7400
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.9963]
_cell_length_b [9.5204]
_cell_length_c [12.1625]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Pr3Ni9Ge2]
_chemical_formula_sum '[Pr6 Ni18 Ge4]'
_cell_volume [462.7407]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.0000 0.5000 0.1924 1
Pr Pr1 2 0.0000 0.5000 0.5000 1
Ni Ni2 8 0.0000 0.1926 0.1952 1
Ni Ni3 8 0.0000 0.2199 0.3934 1
Ni Ni4 2 0.0000 0.0000 0.5000 1
Ge Ge5 4 0.0000 0.2667 0.0000 1
]
|
ALEX_PBE
|
agm003847098
|
TaCr2Cl
|
data_[Ta2Cr4Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Cr 1.6600 1.4000 0.9400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.9158]
_cell_length_b [2.9302]
_cell_length_c [4.9054]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.5638]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TaCr2Cl]
_chemical_formula_sum '[Ta2 Cr4 Cl2]'
_cell_volume [119.1845]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 2 0.0294 0.5000 0.5637 1
Cr Cr1 2 0.1919 0.5000 0.1960 1
Cr Cr2 2 0.4967 0.5000 0.0574 1
Cl Cl3 2 0.2820 0.0000 0.6830 1
]
|
ALEX_PBE
|
agm005054823
|
CsThMgTe4
|
data_[Cs2Th2Mg2Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Th 1.3000 1.8000 1.0800
Mg 1.3100 1.5000 0.8600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.9728]
_cell_length_b [6.5467]
_cell_length_c [10.9883]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6576]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CsThMgTe4]
_chemical_formula_sum '[Cs2 Th2 Mg2 Te8]'
_cell_volume [546.5139]
_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 0.2419 0.2500 0.5475 1
Th Th1 2 0.2599 0.2500 0.0541 1
Mg Mg2 2 0.2674 0.7500 0.8285 1
Te Te3 4 0.0202 0.5103 0.1925 1
Te Te4 2 0.4389 0.7500 0.0873 1
Te Te5 2 0.4708 0.7500 0.6720 1
]
|
ALEX_PBE
|
agm004727771
|
Sm8As3PS4
|
data_[Sm24As9P3S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
As 2.1800 1.1500 0.6600
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.2279]
_cell_length_b [8.2279]
_cell_length_c [20.0311]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sm8As3PS4]
_chemical_formula_sum '[Sm24 As9 P3 S12]'
_cell_volume [1174.3806]
_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
[
Sm Sm0 18 0.0051 0.5026 0.7495 1
Sm Sm1 6 0.0000 0.0000 0.2493 1
As As2 9 0.0000 0.5000 0.0000 1
P P3 3 0.0000 0.0000 0.0000 1
S S4 9 0.0000 0.5000 0.5000 1
S S5 3 -0.0000 -0.0000 0.5000 1
]
|
ALEX_PBE
|
agm003750788
|
MnGePt4
|
data_[Mn4Ge4Pt16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Ge 2.0100 1.2500 0.7700
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.2671]
_cell_length_b [5.2668]
_cell_length_c [5.1296]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.4459]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MnGePt4]
_chemical_formula_sum '[Mn4 Ge4 Pt16]'
_cell_volume [384.2891]
_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
[
Mn Mn0 4 0.0000 0.1070 0.2500 1
Ge Ge1 4 0.2500 0.2500 0.5000 1
Pt Pt2 8 0.0838 0.3823 0.6175 1
Pt Pt3 8 0.1616 0.1376 0.0523 1
]
|
ALEX_PBE
|
agm002548285
|
RbNa3Cr
|
data_[Rb1Na3Cr1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [6.1145]
_cell_length_b [6.1145]
_cell_length_c [6.1145]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [RbNa3Cr]
_chemical_formula_sum '[Rb1 Na3 Cr1]'
_cell_volume [228.5994]
_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 0.5000 1
Na Na1 3 0.0000 0.0000 0.5000 1
Cr Cr2 1 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm005968543
|
La(Tb2Nd)3
|
data_[La3Tb18Nd9]
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
Nd 1.1400 1.8500 1.2765
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [9.9990]
_cell_length_b [9.9990]
_cell_length_c [11.7506]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [La(Tb2Nd)3]
_chemical_formula_sum '[La3 Tb18 Nd9]'
_cell_volume [1017.4332]
_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
[
Tb Tb0 9 0.0000 0.3274 0.5000 1
Tb Tb1 9 0.0000 0.6753 0.0000 1
La La2 3 0.0000 0.0000 0.5000 1
Nd Nd3 6 0.0000 0.0000 0.2499 1
Nd Nd4 3 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm005578711
|
Tb3Tl3Ag2
|
data_[Tb3Tl3Ag2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Tl 1.6200 1.9000 1.3325
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.9234]
_cell_length_b [7.9234]
_cell_length_c [3.7931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Tb3Tl3Ag2]
_chemical_formula_sum '[Tb3 Tl3 Ag2]'
_cell_volume [206.2285]
_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 3 0.0000 0.3971 0.5000 1
Tl Tl1 3 0.0000 0.7552 0.0000 1
Ag Ag2 2 0.3333 0.6667 0.0000 1
]
|
ALEX_PBE
|
agm004657422
|
Tb6Pr3NdDy2
|
data_[Tb12Pr6Nd2Dy4]
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
Nd 1.1400 1.8500 1.2765
Dy 1.2200 1.7500 1.1310
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.2534]
_cell_length_b [10.8279]
_cell_length_c [11.9231]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0426]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tb6Pr3NdDy2]
_chemical_formula_sum '[Tb12 Pr6 Nd2 Dy4]'
_cell_volume [794.9524]
_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 0.2495 0.1670 0.2469 1
Tb Tb1 4 0.2485 0.5000 0.2469 1
Pr Pr2 4 0.0000 0.1668 0.5000 1
Pr Pr3 2 0.0000 0.5000 0.5000 1
Nd Nd4 2 0.0000 0.0000 0.0000 1
Dy Dy5 4 0.0000 0.3333 0.0000 1
]
|
OQMD
|
742828
|
FeAsPt2
|
data_[Fe4As4Pt8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
As 2.1800 1.1500 0.6600
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.1866]
_cell_length_b [6.1866]
_cell_length_c [6.1866]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [FeAsPt2]
_chemical_formula_sum '[Fe4 As4 Pt8]'
_cell_volume [236.7872]
_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
[
Fe Fe0 4 0.0000 0.0000 0.0000 1
As As1 4 0.2500 0.2500 0.7500 1
Pt Pt2 4 0.0000 0.0000 0.5000 1
Pt Pt3 4 0.2500 0.2500 0.2500 1
]
|
ALEX_PBE
|
agm004557168
|
La2Pr2Tm2In
|
data_[La4Pr4Tm4In2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Pr 1.1300 1.8500 1.0600
Tm 1.2500 1.7500 1.0950
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.4779]
_cell_length_b [3.7333]
_cell_length_c [11.6689]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.2134]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La2Pr2Tm2In]
_chemical_formula_sum '[La4 Pr4 Tm4 In2]'
_cell_volume [474.4399]
_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 0.1841 0.5000 0.0934 1
Pr Pr1 4 0.0162 0.5000 0.7416 1
Tm Tm2 4 0.2335 0.5000 0.6110 1
In In3 2 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm003620683
|
Hf2TiNi
|
data_[Hf8Ti4Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Ti 1.5400 1.4000 0.8517
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.1138]
_cell_length_b [10.7643]
_cell_length_c [8.6882]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Hf2TiNi]
_chemical_formula_sum '[Hf8 Ti4 Ni4]'
_cell_volume [291.2072]
_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 8 0.0000 0.3685 0.5520 1
Ti Ti1 4 0.0000 0.0717 0.7500 1
Ni Ni2 4 0.0000 0.2415 0.2500 1
]
|
ALEX_PBE
|
agm001361612
|
LiHoThGa
|
data_[Li4Ho4Th4Ga4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ho 1.2300 1.7500 1.0410
Th 1.3000 1.8000 1.0800
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.2783]
_cell_length_b [7.2783]
_cell_length_c [7.2783]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LiHoThGa]
_chemical_formula_sum '[Li4 Ho4 Th4 Ga4]'
_cell_volume [385.5589]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.5000 1
Ho Ho1 4 0.2500 0.2500 0.7500 1
Th Th2 4 0.2500 0.2500 0.2500 1
Ga Ga3 4 0.0000 0.0000 0.0000 1
]
|
MP
|
mp-10763
|
KHgSb
|
data_[K2Hg2Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Hg 2.0000 1.5000 1.2450
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.8993]
_cell_length_b [4.8993]
_cell_length_c [10.4942]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [KHgSb]
_chemical_formula_sum '[K2 Hg2 Sb2]'
_cell_volume [218.1422]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.0000 1
Hg Hg1 2 0.3333 0.6667 0.7500 1
Sb Sb2 2 0.3333 0.6667 0.2500 1
]
|
ALEX_PBE
|
agm005424860
|
Mn4CdOs
|
data_[Mn16Cd4Os4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Cd 1.6900 1.5500 1.0900
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.7645]
_cell_length_b [6.7645]
_cell_length_c [6.7645]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Mn4CdOs]
_chemical_formula_sum '[Mn16 Cd4 Os4]'
_cell_volume [309.5345]
_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
[
Mn Mn0 16 0.1248 0.3752 0.8752 1
Cd Cd1 4 0.0000 0.0000 0.0000 1
Os Os2 4 0.2500 0.2500 0.2500 1
]
|
ALEX_PBE
|
agm005939118
|
CsK5O3
|
data_[Cs4K20O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.4390]
_cell_length_b [8.7432]
_cell_length_c [10.1228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.2955]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsK5O3]
_chemical_formula_sum '[Cs4 K20 O12]'
_cell_volume [1018.6262]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.2352 0.0000 0.5429 1
K K1 8 0.1744 0.1872 0.1514 1
K K2 4 0.0000 0.3116 0.5000 1
K K3 4 0.0545 0.5000 0.8741 1
K K4 4 0.0964 0.0000 0.7943 1
O O5 4 0.1544 0.5000 0.6824 1
O O6 4 0.1745 0.5000 0.1528 1
O O7 2 0.0000 0.0000 0.0000 1
O O8 2 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm005728361
|
Sc11In9Cu4
|
data_[Sc22In18Cu8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
In 1.7800 1.5500 0.9400
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [13.8768]
_cell_length_b [20.8262]
_cell_length_c [3.4648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Sc11In9Cu4]
_chemical_formula_sum '[Sc22 In18 Cu8]'
_cell_volume [1001.3345]
_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 8 0.2439 0.3287 0.5000 1
Sc Sc1 4 0.0000 0.1286 0.5000 1
Sc Sc2 4 0.0000 0.3408 0.5000 1
Sc Sc3 4 0.1922 0.0000 0.5000 1
Sc Sc4 2 0.0000 0.5000 0.5000 1
In In5 8 0.1082 0.2389 0.0000 1
In In6 8 0.1444 0.4264 0.0000 1
In In7 2 0.0000 0.0000 0.0000 1
Cu Cu8 8 0.1497 0.0999 0.0000 1
]
|
ALEX_PBE
|
agm004254878
|
YCr2Mo
|
data_[Y2Cr4Mo2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Cr 1.6600 1.4000 0.9400
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [3.1772]
_cell_length_b [4.6767]
_cell_length_c [8.7998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [YCr2Mo]
_chemical_formula_sum '[Y2 Cr4 Mo2]'
_cell_volume [130.7555]
_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 2 0.0000 0.5000 0.0000 1
Cr Cr1 4 0.0000 0.0000 0.2815 1
Mo Mo2 2 0.0000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm001016493
|
YBiF
|
data_[Y4Bi4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
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 [11.6504]
_cell_length_b [4.1082]
_cell_length_c [6.6451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.6447]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [YBiF]
_chemical_formula_sum '[Y4 Bi4 F4]'
_cell_volume [289.0782]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.1847 0.0000 0.2315 1
Bi Bi1 4 0.0409 0.5000 0.8004 1
F F2 4 0.2253 0.0000 0.6022 1
]
|
ALEX_PBE
|
agm004503235
|
Nd2Th(AsRh4)3
|
data_[Nd6Th3As9Rh36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Th 1.3000 1.8000 1.0800
As 2.1800 1.1500 0.6600
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [9.1957]
_cell_length_b [9.1957]
_cell_length_c [13.0691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Nd2Th(AsRh4)3]
_chemical_formula_sum '[Nd6 Th3 As9 Rh36]'
_cell_volume [957.0807]
_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 6 0.0000 0.0000 0.3583 1
Th Th1 3 0.0000 0.0000 0.0000 1
As As2 9 0.0000 0.5000 0.5000 1
Rh Rh3 18 0.0055 0.5027 0.3167 1
Rh Rh4 18 0.0162 0.5081 0.8851 1
]
|
ALEX_PBE
|
agm004821667
|
Rb2LaSbSe4
|
data_[Rb8La4Sb4Se16]
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
Sb 2.0500 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [8.9750]
_cell_length_b [9.1403]
_cell_length_c [12.8014]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Rb2LaSbSe4]
_chemical_formula_sum '[Rb8 La4 Sb4 Se16]'
_cell_volume [1050.1509]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.0000 0.5000 1
Rb Rb1 4 0.2500 0.2500 0.2500 1
La La2 4 0.0000 0.0000 0.0000 1
Sb Sb3 4 0.2500 0.2500 0.7500 1
Se Se4 8 0.0000 0.0363 0.7630 1
Se Se5 8 0.2220 0.2500 0.9804 1
]
|
ALEX_PBE
|
agm003829146
|
Ta2RhAu
|
data_[Ta4Rh2Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Rh 2.2800 1.3500 0.7450
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.5460]
_cell_length_b [2.9511]
_cell_length_c [4.9231]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.5489]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ta2RhAu]
_chemical_formula_sum '[Ta4 Rh2 Au2]'
_cell_volume [135.8786]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 4 0.2468 0.5000 0.2453 1
Rh Rh1 2 0.0000 0.0000 0.0000 1
Au Au2 2 0.0000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm003866659
|
Cr2CoIr
|
data_[Cr6Co3Ir3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Co 1.8800 1.3500 0.7683
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [2.6152]
_cell_length_b [2.6152]
_cell_length_c [25.1779]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Cr2CoIr]
_chemical_formula_sum '[Cr6 Co3 Ir3]'
_cell_volume [149.1287]
_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
[
Cr Cr0 3 0.0000 0.0000 0.7499 1
Cr Cr1 3 0.0000 0.0000 0.9969 1
Co Co2 3 0.0000 0.0000 0.2544 1
Ir Ir3 3 0.0000 0.0000 0.4989 1
]
|
ALEX_SCAN
|
agm002743091
|
TaTc2Hg
|
data_[Ta4Tc8Hg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Tc 1.9000 1.3500 0.7417
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.3564]
_cell_length_b [6.3564]
_cell_length_c [6.3564]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [TaTc2Hg]
_chemical_formula_sum '[Ta4 Tc8 Hg4]'
_cell_volume [256.8169]
_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 0.5000 1
Tc Tc1 8 0.2500 0.2500 0.2500 1
Hg Hg2 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm002331021
|
Eu2TeC
|
data_[Eu4Te2C2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Te 2.1000 1.4000 1.2933
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.0696]
_cell_length_b [4.0696]
_cell_length_c [14.3520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Eu2TeC]
_chemical_formula_sum '[Eu4 Te2 C2]'
_cell_volume [205.8489]
_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 4 0.3333 0.6667 0.0953 1
Te Te1 2 0.3333 0.6667 0.7500 1
C C2 2 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm001563277
|
BaFeTeMo2
|
data_[Ba1Fe1Te1Mo2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Fe 1.8300 1.4000 0.8525
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.6109]
_cell_length_b [4.6109]
_cell_length_c [6.0184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [BaFeTeMo2]
_chemical_formula_sum '[Ba1 Fe1 Te1 Mo2]'
_cell_volume [127.9507]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0000 0.0000 0.5000 1
Fe Fe1 1 0.0000 0.0000 0.0000 1
Te Te2 1 0.5000 0.5000 0.5000 1
Mo Mo3 2 0.0000 0.5000 0.0000 1
]
|
OQMD
|
1548712
|
Rb2NaCaBr6
|
data_[Rb8Na4Ca4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.3689]
_cell_length_b [11.3689]
_cell_length_c [11.3689]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2NaCaBr6]
_chemical_formula_sum '[Rb8 Na4 Ca4 Br24]'
_cell_volume [1469.4436]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2500 0.2500 0.2500 1
Na Na1 4 0.0000 0.0000 0.5000 1
Ca Ca2 4 0.0000 0.0000 0.0000 1
Br Br3 24 0.0000 0.0000 0.2496 1
]
|
OQMD
|
953271
|
NbGaAu
|
data_[Nb4Ga4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Ga 1.8100 1.3000 0.7600
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.1243]
_cell_length_b [6.1243]
_cell_length_c [6.1243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [NbGaAu]
_chemical_formula_sum '[Nb4 Ga4 Au4]'
_cell_volume [229.7069]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.0000 0.0000 0.5000 1
Ga Ga1 4 0.2500 0.2500 0.2500 1
Au Au2 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm005697617
|
PrPdRh
|
data_[Pr4Pd4Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Pd 2.2000 1.4000 0.8462
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.4540]
_cell_length_b [5.5129]
_cell_length_c [7.7697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [PrPdRh]
_chemical_formula_sum '[Pr4 Pd4 Rh4]'
_cell_volume [233.6168]
_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 0.0000 0.2500 0.1269 1
Pd Pd1 4 0.2500 0.2500 0.7500 1
Rh Rh2 4 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm004770232
|
Cs2CeCoS4
|
data_[Cs16Ce8Co8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ce 1.1200 1.8500 1.0800
Co 1.8800 1.3500 0.7683
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [6.1574]
_cell_length_b [14.6695]
_cell_length_c [26.1096]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Cs2CeCoS4]
_chemical_formula_sum '[Cs16 Ce8 Co8 S32]'
_cell_volume [2358.3758]
_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
[
Cs Cs0 16 0.0000 0.0000 0.1791 1
Ce Ce1 8 0.0000 0.0000 0.0000 1
Co Co2 8 0.0000 0.0000 0.5000 1
S S3 32 0.0402 0.1555 0.7015 1
]
|
ALEX_PBE
|
agm004929045
|
Sr2GaSnAu6
|
data_[Sr4Ga2Sn2Au12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ga 1.8100 1.3000 0.7600
Sn 1.9600 1.4500 0.8300
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [6.0154]
_cell_length_b [8.9289]
_cell_length_c [9.2334]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Sr2GaSnAu6]
_chemical_formula_sum '[Sr4 Ga2 Sn2 Au12]'
_cell_volume [495.9314]
_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 0.0000 0.2499 0.7329 1
Ga Ga1 2 0.0000 0.5000 0.2518 1
Sn Sn2 2 0.0000 0.0000 0.2789 1
Au Au3 4 0.0000 0.2493 0.1052 1
Au Au4 4 0.2406 0.5000 0.4806 1
Au Au5 4 0.2463 0.0000 0.9914 1
]
|
OQMD
|
1075796
|
NpAsPO
|
data_[Np2As2P2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Np 1.3600 1.7500 1.0000
As 2.1800 1.1500 0.6600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.5761]
_cell_length_b [4.5761]
_cell_length_c [6.8807]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [NpAsPO]
_chemical_formula_sum '[Np2 As2 P2 O2]'
_cell_volume [144.0861]
_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
[
Np Np0 2 0.0000 0.5000 0.8708 1
As As1 2 0.0000 0.0000 0.5000 1
P P2 2 0.0000 0.5000 0.3714 1
O O3 2 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm002925509
|
Zr(GaH)2
|
data_[Zr2Ga4H4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ga 1.8100 1.3000 0.7600
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.6824]
_cell_length_b [3.6824]
_cell_length_c [9.4269]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Zr(GaH)2]
_chemical_formula_sum '[Zr2 Ga4 H4]'
_cell_volume [127.8319]
_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
Ga Ga1 4 0.0000 0.5000 0.2500 1
H H2 4 0.0000 0.0000 0.4552 1
]
|
ALEX_PBE
|
agm002439456
|
CaAgHg3
|
data_[Ca1Ag1Hg3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ag 1.9300 1.6000 1.0867
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.3328]
_cell_length_b [5.3328]
_cell_length_c [5.3328]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CaAgHg3]
_chemical_formula_sum '[Ca1 Ag1 Hg3]'
_cell_volume [151.6623]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.5000 0.5000 0.5000 1
Ag Ag1 1 0.0000 0.0000 0.0000 1
Hg Hg2 3 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm005442264
|
KSbAs4
|
data_[K4Sb4As16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sb 2.0500 1.4500 0.8300
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [8.5425]
_cell_length_b [8.5425]
_cell_length_c [8.5425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [KSbAs4]
_chemical_formula_sum '[K4 Sb4 As16]'
_cell_volume [623.3871]
_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 0.2500 0.2500 0.2500 1
Sb Sb1 4 0.0000 0.0000 0.0000 1
As As2 16 0.1433 0.1433 0.6433 1
]
|
OQMD
|
917178
|
PrGdSb
|
data_[Pr4Gd4Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Gd 1.2000 1.8000 1.0750
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.3553]
_cell_length_b [7.3553]
_cell_length_c [7.3553]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [PrGdSb]
_chemical_formula_sum '[Pr4 Gd4 Sb4]'
_cell_volume [397.9207]
_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 0.2500 1
Gd Gd1 4 0.2500 0.2500 0.7500 1
Sb Sb2 4 0.0000 0.0000 0.0000 1
]
|
ALEX_SCAN
|
agm001728828
|
ZrRuN2O
|
data_[Zr1Ru1N2O1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ru 2.2000 1.3000 0.6610
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.7771]
_cell_length_b [3.7771]
_cell_length_c [3.8438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [ZrRuN2O]
_chemical_formula_sum '[Zr1 Ru1 N2 O1]'
_cell_volume [54.8363]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 1 0.5000 0.5000 0.5000 1
Ru Ru1 1 0.0000 0.0000 0.0000 1
N N2 2 0.0000 0.5000 0.0000 1
O O3 1 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm004185438
|
ZrMn2Br
|
data_[Zr4Mn8Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Mn 1.5500 1.4000 0.6483
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.6287]
_cell_length_b [6.6287]
_cell_length_c [6.6287]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ZrMn2Br]
_chemical_formula_sum '[Zr4 Mn8 Br4]'
_cell_volume [291.2626]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.2500 0.2500 0.2500 1
Mn Mn1 4 0.0000 0.0000 0.5000 1
Mn Mn2 4 0.2500 0.2500 0.7500 1
Br Br3 4 0.0000 0.0000 0.0000 1
]
|
ALEX_SCAN
|
agm002292633
|
RbSr2N
|
data_[Rb2Sr4N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sr 0.9500 2.0000 1.3200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [3.8421]
_cell_length_b [5.2765]
_cell_length_c [16.5909]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.5214]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [RbSr2N]
_chemical_formula_sum '[Rb2 Sr4 N2]'
_cell_volume [334.1649]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.4362 0.7500 0.8775 1
Sr Sr1 2 0.1685 0.7500 0.3338 1
Sr Sr2 2 0.2708 0.7500 0.5424 1
N N3 2 0.2830 0.2500 0.5674 1
]
|
ALEX_PBE
|
agm004946610
|
HoH6Ir2Pb
|
data_[Ho4H24Ir8Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
H 2.2000 0.2500 0.0000
Ir 2.2000 1.3500 0.7650
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.2657]
_cell_length_b [9.7473]
_cell_length_c [5.5759]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5347]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [HoH6Ir2Pb]
_chemical_formula_sum '[Ho4 H24 Ir8 Pb4]'
_cell_volume [438.5311]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.0000 0.1382 0.2500 1
H H1 8 0.1139 0.3599 0.1963 1
H H2 8 0.1761 0.0026 0.5577 1
H H3 8 0.1842 0.2461 0.5926 1
Ir Ir4 8 0.1858 0.1299 0.8023 1
Pb Pb5 4 0.0000 0.3918 0.7500 1
]
|
MP
|
mp-1095759
|
Mn2CrRu
|
data_[Mn4Cr2Ru2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.1818]
_cell_length_b [10.3173]
_cell_length_c [15.1172]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Mn2CrRu]
_chemical_formula_sum '[Mn4 Cr2 Ru2]'
_cell_volume [1588.0296]
_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 4 0.0000 0.2705 0.0000 1
Cr Cr1 2 0.0000 0.0000 0.0000 1
Ru Ru2 2 0.0000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm003742020
|
NdThAu4
|
data_[Nd1Th1Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Th 1.3000 1.8000 1.0800
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.8778]
_cell_length_b [3.8778]
_cell_length_c [9.3206]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [NdThAu4]
_chemical_formula_sum '[Nd1 Th1 Au4]'
_cell_volume [140.1587]
_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 0.5000 0.5000 0.5000 1
Th Th1 1 0.0000 0.0000 0.0000 1
Au Au2 2 0.0000 0.0000 0.3344 1
Au Au3 2 0.5000 0.5000 0.1673 1
]
|
ALEX_PBE
|
agm004339423
|
ScRe2Ru
|
data_[Sc3Re6Ru3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Re 1.9000 1.3500 0.7125
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [2.8348]
_cell_length_b [2.8348]
_cell_length_c [27.4053]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [ScRe2Ru]
_chemical_formula_sum '[Sc3 Re6 Ru3]'
_cell_volume [190.7310]
_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
[
Sc Sc0 3 0.0000 0.0000 0.5000 1
Re Re1 6 0.0000 0.0000 0.2557 1
Ru Ru2 3 -0.0000 -0.0000 0.0000 1
]
|
ALEX_PBE
|
agm004185384
|
Ni2AsOs
|
data_[Ni4As2Os2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
As 2.1800 1.1500 0.6600
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.6648]
_cell_length_b [3.6648]
_cell_length_c [7.6926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ni2AsOs]
_chemical_formula_sum '[Ni4 As2 Os2]'
_cell_volume [103.3151]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 4 0.0000 0.5000 0.2500 1
As As1 2 0.0000 0.0000 0.5000 1
Os Os2 2 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm004230096
|
MnIr2Rh
|
data_[Mn1Ir2Rh1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Ir 2.2000 1.3500 0.7650
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [2.7424]
_cell_length_b [2.7424]
_cell_length_c [7.5183]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [MnIr2Rh]
_chemical_formula_sum '[Mn1 Ir2 Rh1]'
_cell_volume [56.5449]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 1 0.0000 0.0000 0.4999 1
Ir Ir1 1 0.0000 0.0000 0.0012 1
Ir Ir2 1 0.5000 0.5000 0.2556 1
Rh Rh3 1 0.5000 0.5000 0.7433 1
]
|
ALEX_SCAN
|
agm001510537
|
TaTe2IrS
|
data_[Ta1Te2Ir1S1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Te 2.1000 1.4000 1.2933
Ir 2.2000 1.3500 0.7650
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.3403]
_cell_length_b [5.3403]
_cell_length_c [4.2137]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [TaTe2IrS]
_chemical_formula_sum '[Ta1 Te2 Ir1 S1]'
_cell_volume [120.1686]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 1 0.5000 0.5000 0.5000 1
Te Te1 2 0.0000 0.5000 0.0000 1
Ir Ir2 1 0.0000 0.0000 0.0000 1
S S3 1 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm006064489
|
Ag4RhF8
|
data_[Ag12Rh3F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Rh 2.2800 1.3500 0.7450
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.8436]
_cell_length_b [6.8436]
_cell_length_c [17.4257]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ag4RhF8]
_chemical_formula_sum '[Ag12 Rh3 F24]'
_cell_volume [706.7815]
_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
[
Ag Ag0 9 0.0000 0.5000 -0.0000 1
Ag Ag1 3 0.0000 0.0000 0.0000 1
Rh Rh2 3 -0.0000 -0.0000 0.5000 1
F F3 18 0.0625 0.5312 0.2350 1
F F4 6 0.0000 0.0000 0.7244 1
]
|
ALEX_PBE
|
agm004721698
|
Li4Er3AlSe8
|
data_[Li12Er9Al3Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Er 1.2400 1.7500 1.0300
Al 1.6100 1.2500 0.6750
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.9329]
_cell_length_b [7.9329]
_cell_length_c [19.4067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li4Er3AlSe8]
_chemical_formula_sum '[Li12 Er9 Al3 Se24]'
_cell_volume [1057.6712]
_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 9 -0.0000 0.5000 0.5000 1
Li Li1 3 -0.0000 -0.0000 0.5000 1
Er Er2 9 0.0000 0.5000 0.0000 1
Al Al3 3 -0.0000 -0.0000 0.0000 1
Se Se4 18 0.0204 0.5102 0.7477 1
Se Se5 6 0.0000 0.0000 0.2489 1
]
|
ALEX_PBE
|
agm005159272
|
LiTb2DyS5
|
data_[Li4Tb8Dy4S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Tb 1.1000 1.7500 0.9815
Dy 1.2200 1.7500 1.1310
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.9018]
_cell_length_b [16.2270]
_cell_length_c [11.7924]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LiTb2DyS5]
_chemical_formula_sum '[Li4 Tb8 Dy4 S20]'
_cell_volume [746.6231]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0132 0.9819 1
Tb Tb1 4 0.0000 0.3764 0.7940 1
Tb Tb2 4 0.0000 0.3923 0.1842 1
Dy Dy3 4 0.0000 0.3032 0.5010 1
S S4 4 0.0000 0.0002 0.7844 1
S S5 4 0.0000 0.1365 0.5007 1
S S6 4 0.0000 0.1920 0.8402 1
S S7 4 0.0000 0.2131 0.1631 1
S S8 4 0.0000 0.4544 0.5745 1
]
|
ALEX_PBE
|
agm005949198
|
Tb3I3N
|
data_[Tb18I18N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.6971]
_cell_length_b [6.6971]
_cell_length_c [33.5758]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Tb3I3N]
_chemical_formula_sum '[Tb18 I18 N6]'
_cell_volume [1304.1645]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 18 0.0000 0.3547 0.0389 1
I I1 18 0.0000 0.6722 0.1027 1
N N2 6 0.0000 0.0000 0.3333 1
]
|
OQMD
|
1526792
|
CsK3Rb2Fe2O5
|
data_[Cs2K6Rb4Fe4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [6.9403]
_cell_length_b [11.7266]
_cell_length_c [6.8748]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9425]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CsK3Rb2Fe2O5]
_chemical_formula_sum '[Cs2 K6 Rb4 Fe4 O10]'
_cell_volume [559.1895]
_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 0.0194 0.0000 0.6273 1
Rb Rb1 4 0.3451 0.2430 0.3156 1
K K2 4 0.3492 0.2190 0.8238 1
K K3 2 0.1994 0.5000 0.9938 1
Fe Fe4 2 0.0535 0.5000 0.4987 1
Fe Fe5 2 0.1649 0.0000 0.1136 1
O O6 4 0.0480 0.1376 0.0374 1
O O7 4 0.1348 0.3607 0.6086 1
O O8 2 0.4125 0.0000 0.2506 1
]
|
ALEX_PBE
|
agm002876593
|
VCrP2
|
data_[V4Cr4P8]
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
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [5.4062]
_cell_length_b [5.4062]
_cell_length_c [10.7980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [VCrP2]
_chemical_formula_sum '[V4 Cr4 P8]'
_cell_volume [315.5947]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0000 0.0000 0.5000 1
Cr Cr1 4 0.0000 0.0000 0.0000 1
P P2 8 0.2474 0.2500 0.1250 1
]
|
ALEX_PBE
|
agm004130436
|
CdFeOs2
|
data_[Cd2Fe2Os4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Fe 1.8300 1.4000 0.8525
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.0838]
_cell_length_b [2.7786]
_cell_length_c [4.8908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6712]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CdFeOs2]
_chemical_formula_sum '[Cd2 Fe2 Os4]'
_cell_volume [121.6903]
_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 0.4988 0.0000 0.4820 1
Fe Fe1 2 0.2416 0.5000 0.2358 1
Os Os2 2 0.0002 0.0000 0.9822 1
Os Os3 2 0.2594 0.0000 0.7999 1
]
|
ALEX_PBE
|
agm006030967
|
Pa4Te4Pt
|
data_[Pa8Te8Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pa 1.5000 1.8000 1.0400
Te 2.1000 1.4000 1.2933
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [7.3554]
_cell_length_b [7.3554]
_cell_length_c [11.3595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Pa4Te4Pt]
_chemical_formula_sum '[Pa8 Te8 Pt2]'
_cell_volume [614.5625]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pa Pa0 8 0.2068 0.2068 0.3493 1
Te Te1 4 0.0000 0.0000 0.1562 1
Te Te2 4 0.0000 0.5000 0.0000 1
Pt Pt3 2 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm005136206
|
Mg5Tl(CdAg)2
|
data_[Mg10Tl2Cd4Ag4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Tl 1.6200 1.9000 1.3325
Cd 1.6900 1.5500 1.0900
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [10.2696]
_cell_length_b [10.2696]
_cell_length_c [4.2196]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Mg5Tl(CdAg)2]
_chemical_formula_sum '[Mg10 Tl2 Cd4 Ag4]'
_cell_volume [445.0122]
_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
[
Mg Mg0 8 0.0823 0.7976 0.5000 1
Mg Mg1 2 0.0000 0.5000 0.5000 1
Tl Tl2 2 0.0000 0.0000 0.0000 1
Cd Cd3 4 0.1716 0.3284 0.0000 1
Ag Ag4 4 0.1243 0.6243 0.0000 1
]
|
ALEX_PBE
|
agm003606931
|
SnSbAs
|
data_[Sn4Sb4As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Sb 2.0500 1.4500 0.8300
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1256]
_cell_length_b [7.2699]
_cell_length_c [7.1003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SnSbAs]
_chemical_formula_sum '[Sn4 Sb4 As4]'
_cell_volume [352.0954]
_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
[
Sn Sn0 4 0.2627 0.0214 0.2515 1
Sb Sb1 4 0.1684 0.6170 0.3324 1
As As2 4 0.3467 0.1103 0.6568 1
]
|
ALEX_PBE
|
agm005859448
|
Pm2AgHg2
|
data_[Pm4Ag2Hg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Ag 1.9300 1.6000 1.0867
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.3161]
_cell_length_b [4.1061]
_cell_length_c [8.0574]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.7680]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pm2AgHg2]
_chemical_formula_sum '[Pm4 Ag2 Hg4]'
_cell_volume [262.3415]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pm Pm0 4 0.2018 0.5000 0.7872 1
Ag Ag1 2 0.0000 0.5000 0.0000 1
Hg Hg2 4 0.0905 0.0000 0.3773 1
]
|
OQMD
|
921382
|
CeTaNi
|
data_[Ce4Ta4Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Ta 1.5000 1.4500 0.8200
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.4960]
_cell_length_b [6.4960]
_cell_length_c [6.4960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [CeTaNi]
_chemical_formula_sum '[Ce4 Ta4 Ni4]'
_cell_volume [274.1241]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.0000 0.0000 0.0000 1
Ta Ta1 4 0.2500 0.2500 0.2500 1
Ni Ni2 4 0.2500 0.2500 0.7500 1
]
|
ALEX_PBE
|
agm001477153
|
Cu2SnOsAu
|
data_[Cu2Sn1Os1Au1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Sn 1.9600 1.4500 0.8300
Os 2.2000 1.3000 0.6730
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.6608]
_cell_length_b [4.6608]
_cell_length_c [5.0822]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Cu2SnOsAu]
_chemical_formula_sum '[Cu2 Sn1 Os1 Au1]'
_cell_volume [110.4006]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.0000 0.5000 0.0000 1
Sn Sn1 1 0.5000 0.5000 0.5000 1
Os Os2 1 0.0000 0.0000 0.5000 1
Au Au3 1 0.5000 0.5000 0.0000 1
]
|
OQMD
|
411968
|
NpCdCo2
|
data_[Np4Cd4Co8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Np 1.3600 1.7500 1.0000
Cd 1.6900 1.5500 1.0900
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.2443]
_cell_length_b [6.2443]
_cell_length_c [6.2443]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NpCdCo2]
_chemical_formula_sum '[Np4 Cd4 Co8]'
_cell_volume [243.4706]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Np Np0 4 0.0000 0.0000 0.0000 1
Cd Cd1 4 0.0000 0.0000 0.5000 1
Co Co2 8 0.2500 0.2500 0.2500 1
]
|
ALEX_PBE
|
agm004440681
|
PbAuBr2
|
data_[Pb2Au2Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
Au 2.5400 1.3500 1.0700
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [3.8681]
_cell_length_b [6.5916]
_cell_length_c [8.9399]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [PbAuBr2]
_chemical_formula_sum '[Pb2 Au2 Br4]'
_cell_volume [227.9415]
_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
[
Pb Pb0 2 0.0000 0.5000 0.0000 1
Au Au1 2 0.0000 0.5000 0.5000 1
Br Br2 4 0.0000 0.0000 0.2861 1
]
|
ALEX_PBE
|
agm002019414
|
Fe2BS
|
data_[Fe4B2S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [2.7345]
_cell_length_b [2.7197]
_cell_length_c [11.1675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Fe2BS]
_chemical_formula_sum '[Fe4 B2 S2]'
_cell_volume [83.0518]
_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
[
Fe Fe0 2 0.0000 0.0000 0.7979 1
Fe Fe1 2 0.5000 0.0000 0.5972 1
B B2 2 0.5000 0.0000 0.2448 1
S S3 2 0.0000 0.0000 0.9918 1
]
|
ALEX_PBE
|
agm005521422
|
AgRh3
|
data_[Ag4Rh12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [4.7913]
_cell_length_b [9.0918]
_cell_length_c [5.5253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [AgRh3]
_chemical_formula_sum '[Ag4 Rh12]'
_cell_volume [240.6923]
_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
[
Ag Ag0 4 0.0710 0.7500 0.3642 1
Rh Rh1 8 0.2389 0.0075 0.1237 1
Rh Rh2 4 0.0805 0.7500 0.8564 1
]
|
ALEX_PBE
|
agm001516805
|
CsNbNi2Te
|
data_[Cs1Nb1Ni2Te1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Nb 1.6000 1.4500 0.8200
Ni 1.9100 1.3500 0.7400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.8069]
_cell_length_b [4.8069]
_cell_length_c [6.7007]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CsNbNi2Te]
_chemical_formula_sum '[Cs1 Nb1 Ni2 Te1]'
_cell_volume [154.8271]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.0000 0.0000 0.5000 1
Nb Nb1 1 0.5000 0.5000 0.5000 1
Ni Ni2 2 0.0000 0.5000 0.0000 1
Te Te3 1 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm003718934
|
BaPtPb3
|
data_[Ba4Pt4Pb12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Pt 2.2800 1.3500 0.8050
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.9673]
_cell_length_b [4.7798]
_cell_length_c [12.6753]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaPtPb3]
_chemical_formula_sum '[Ba4 Pt4 Pb12]'
_cell_volume [603.8678]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.1973 0.2500 0.4891 1
Pt Pt1 4 0.0859 0.2500 0.1494 1
Pb Pb2 4 0.0616 0.2500 0.9151 1
Pb Pb3 4 0.1240 0.7500 0.6937 1
Pb Pb4 4 0.1468 0.7500 0.2790 1
]
|
ALEX_PBE
|
agm002897452
|
BaTi2Mn
|
data_[Ba8Ti16Mn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [9.7991]
_cell_length_b [9.7991]
_cell_length_c [9.7991]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [BaTi2Mn]
_chemical_formula_sum '[Ba8 Ti16 Mn8]'
_cell_volume [940.9223]
_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
[
Ba Ba0 8 0.0000 0.0000 0.0000 1
Ti Ti1 16 0.1250 0.1250 0.6250 1
Mn Mn2 8 0.0000 0.0000 0.5000 1
]
|
ALEX_SCAN
|
agm003164795
|
K3Sr
|
data_[K6Sr2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sr 0.9500 2.0000 1.3200
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [4.7099]
_cell_length_b [7.2064]
_cell_length_c [14.9504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [K3Sr]
_chemical_formula_sum '[K6 Sr2]'
_cell_volume [507.4409]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.5000 0.2573 1
K K1 2 0.0000 0.0000 0.0000 1
Sr Sr2 2 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm001502420
|
SrBeFeAg2
|
data_[Sr1Be1Fe1Ag2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Be 1.5700 1.0500 0.5900
Fe 1.8300 1.4000 0.8525
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.4983]
_cell_length_b [5.4983]
_cell_length_c [4.6657]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [SrBeFeAg2]
_chemical_formula_sum '[Sr1 Be1 Fe1 Ag2]'
_cell_volume [141.0502]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.0000 0.0000 0.0000 1
Be Be1 1 0.5000 0.5000 0.5000 1
Fe Fe2 1 0.0000 0.0000 0.5000 1
Ag Ag3 2 0.0000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm005508905
|
OsW2
|
data_[Os4W8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Os 2.2000 1.3000 0.6730
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [2.7443]
_cell_length_b [4.0845]
_cell_length_c [18.3714]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [OsW2]
_chemical_formula_sum '[Os4 W8]'
_cell_volume [205.9242]
_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
[
Os Os0 4 0.0000 0.2500 0.3885 1
W W1 4 0.0000 0.2500 0.8157 1
W W2 4 0.0000 0.2500 0.9581 1
]
|
ALEX_PBE
|
agm001919875
|
ScBeAlIr
|
data_[Sc4Be4Al4Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Be 1.5700 1.0500 0.5900
Al 1.6100 1.2500 0.6750
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.0920]
_cell_length_b [6.0920]
_cell_length_c [6.0920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ScBeAlIr]
_chemical_formula_sum '[Sc4 Be4 Al4 Ir4]'
_cell_volume [226.0875]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 4 0.0000 0.0000 0.0000 1
Be Be1 4 0.2500 0.2500 0.2500 1
Al Al2 4 0.2500 0.2500 0.7500 1
Ir Ir3 4 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm006066773
|
Tb5UC4
|
data_[Tb10U2C8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
U 1.3800 1.7500 0.9913
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.7097]
_cell_length_b [3.5936]
_cell_length_c [7.2539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6101]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tb5UC4]
_chemical_formula_sum '[Tb10 U2 C8]'
_cell_volume [399.6388]
_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 0.1603 0.0000 0.8113 1
Tb Tb1 4 0.1664 0.0000 0.3480 1
Tb Tb2 2 0.0000 0.5000 0.0000 1
U U3 2 0.0000 0.5000 0.5000 1
C C4 4 0.0010 0.0000 0.7258 1
C C5 4 0.1569 0.5000 0.5776 1
]
|
ALEX_PBE
|
agm002806618
|
Ga2MoC
|
data_[Ga8Mo4C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Mo 2.1600 1.4500 0.7750
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [7.1483]
_cell_length_b [7.1483]
_cell_length_c [4.3643]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Ga2MoC]
_chemical_formula_sum '[Ga8 Mo4 C4]'
_cell_volume [223.0089]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 8 0.1567 0.7500 0.6250 1
Mo Mo1 4 0.0000 0.0000 0.0000 1
C C2 4 0.0000 0.0000 0.5000 1
]
|
ALEX_SCAN
|
agm005468165
|
LiTc4Ag
|
data_[Li4Tc16Ag4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Tc 1.9000 1.3500 0.7417
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.1747]
_cell_length_b [7.1747]
_cell_length_c [7.1747]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LiTc4Ag]
_chemical_formula_sum '[Li4 Tc16 Ag4]'
_cell_volume [369.3262]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.5000 1
Tc Tc1 16 0.1250 0.1250 0.8750 1
Ag Ag2 4 0.2500 0.2500 0.2500 1
]
|
ALEX_PBE
|
agm005080796
|
ScBiOsO6
|
data_[Sc2Bi2Os2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Bi 2.0200 1.6000 1.0350
Os 2.2000 1.3000 0.6730
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [5.3390]
_cell_length_b [5.3390]
_cell_length_c [9.8499]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [ScBiOsO6]
_chemical_formula_sum '[Sc2 Bi2 Os2 O12]'
_cell_volume [243.1583]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 2 0.3333 0.6667 0.2500 1
Bi Bi1 2 0.0000 0.0000 0.0000 1
Os Os2 2 0.3333 0.6667 0.7500 1
O O3 12 0.0228 0.3740 0.6391 1
]
|
ALEX_PBE
|
agm001415499
|
SnBiF
|
data_[Sn1Bi1F1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Bi 2.0200 1.6000 1.0350
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.4675]
_cell_length_b [3.4675]
_cell_length_c [7.3824]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [SnBiF]
_chemical_formula_sum '[Sn1 Bi1 F1]'
_cell_volume [76.8720]
_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
[
Sn Sn0 1 0.6667 0.3333 0.3973 1
Bi Bi1 1 0.0000 0.0000 0.0118 1
F F2 1 0.3333 0.6667 0.5909 1
]
|
ALEX_PBE
|
agm003964290
|
CdCuIr2
|
data_[Cd1Cu1Ir2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Cu 1.9000 1.3500 0.8200
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [2.7876]
_cell_length_b [2.7876]
_cell_length_c [7.8919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [CdCuIr2]
_chemical_formula_sum '[Cd1 Cu1 Ir2]'
_cell_volume [61.3271]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 1 0.0000 0.0000 0.5058 1
Cu Cu1 1 0.5000 0.5000 0.7680 1
Ir Ir2 1 0.0000 0.0000 0.9997 1
Ir Ir3 1 0.5000 0.5000 0.2264 1
]
|
ALEX_PBE
|
agm004365510
|
LiZnSe2
|
data_[Li3Zn3Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [2.9510]
_cell_length_b [2.9510]
_cell_length_c [32.2473]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [LiZnSe2]
_chemical_formula_sum '[Li3 Zn3 Se6]'
_cell_volume [243.1943]
_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 0.7546 1
Zn Zn1 3 0.0000 0.0000 0.4892 1
Se Se2 3 0.0000 0.0000 0.0260 1
Se Se3 3 0.0000 0.0000 0.2303 1
]
|
ALEX_PBE
|
agm005160468
|
LiPmTh2Te5
|
data_[Li4Pm4Th8Te20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Pm 1.1300 1.8500 1.1100
Th 1.3000 1.8000 1.0800
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.3280]
_cell_length_b [18.7367]
_cell_length_c [13.4011]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LiPmTh2Te5]
_chemical_formula_sum '[Li4 Pm4 Th8 Te20]'
_cell_volume [1086.7181]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.4417 0.4641 1
Pm Pm1 4 0.0000 0.2009 0.0057 1
Th Th2 4 0.0000 0.1070 0.6809 1
Th Th3 4 0.0000 0.1302 0.3015 1
Te Te4 4 0.0000 0.0473 0.0769 1
Te Te5 4 0.0000 0.2832 0.6712 1
Te Te6 4 0.0000 0.3130 0.3380 1
Te Te7 4 0.0000 0.3682 0.9989 1
Te Te8 4 0.0000 0.4982 0.7866 1
]
|
ALEX_PBE
|
agm001403460
|
UMnAlCr
|
data_[U4Mn4Al4Cr4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Mn 1.5500 1.4000 0.6483
Al 1.6100 1.2500 0.6750
Cr 1.6600 1.4000 0.9400
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.2342]
_cell_length_b [6.2342]
_cell_length_c [6.2342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [UMnAlCr]
_chemical_formula_sum '[U4 Mn4 Al4 Cr4]'
_cell_volume [242.2903]
_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
[
U U0 4 0.0000 0.0000 0.0000 1
Mn Mn1 4 0.2500 0.2500 0.7500 1
Al Al2 4 0.0000 0.0000 0.5000 1
Cr Cr3 4 0.2500 0.2500 0.2500 1
]
|
ALEX_PBE
|
agm001304950
|
LaYCuSi
|
data_[La4Y4Cu4Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Y 1.2200 1.8000 1.0400
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.1898]
_cell_length_b [7.1898]
_cell_length_c [7.1898]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LaYCuSi]
_chemical_formula_sum '[La4 Y4 Cu4 Si4]'
_cell_volume [371.6582]
_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
Y Y1 4 0.2500 0.2500 0.7500 1
Si Si2 4 0.0000 0.0000 0.0000 1
Cu Cu3 4 0.0000 0.0000 0.5000 1
]
|
OQMD
|
351167
|
AcGdO3
|
data_[Ac1Gd1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Gd 1.2000 1.8000 1.0750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.6632]
_cell_length_b [4.6632]
_cell_length_c [4.6632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [AcGdO3]
_chemical_formula_sum '[Ac1 Gd1 O3]'
_cell_volume [101.4033]
_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 0.5000 0.5000 0.5000 1
Gd Gd1 1 0.0000 0.0000 0.0000 1
O O2 3 0.0000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm003569138
|
Ga6Ir3Rh
|
data_[Ga12Ir6Rh2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Ir 2.2000 1.3500 0.7650
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3794]
_cell_length_b [6.5794]
_cell_length_c [10.0217]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.1671]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ga6Ir3Rh]
_chemical_formula_sum '[Ga12 Ir6 Rh2]'
_cell_volume [330.7083]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 4 0.0288 0.0545 0.7550 1
Ga Ga1 4 0.2178 0.6570 0.5699 1
Ga Ga2 4 0.4174 0.1506 0.5633 1
Ir Ir3 4 0.2905 0.1596 0.2489 1
Ir Ir4 2 0.0000 0.0000 0.5000 1
Rh Rh5 2 0.5000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm004111097
|
La2TlCr
|
data_[La6Tl3Cr3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Tl 1.6200 1.9000 1.3325
Cr 1.6600 1.4000 0.9400
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.8188]
_cell_length_b [3.8188]
_cell_length_c [28.8092]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [La2TlCr]
_chemical_formula_sum '[La6 Tl3 Cr3]'
_cell_volume [363.8444]
_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 6 0.0000 0.0000 0.2597 1
Tl Tl1 3 0.0000 0.0000 0.5000 1
Cr Cr2 3 -0.0000 -0.0000 0.0000 1
]
|
ALEX_PBE
|
agm006115950
|
CsZr5S8
|
data_[Cs2Zr10S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Zr 1.3300 1.5500 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.8885]
_cell_length_b [3.6470]
_cell_length_c [9.6004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6036]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsZr5S8]
_chemical_formula_sum '[Cs2 Zr10 S16]'
_cell_volume [639.9657]
_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
Zr Zr1 4 0.1668 0.5000 0.4938 1
Zr Zr2 4 0.2075 0.5000 0.8485 1
Zr Zr3 2 0.0000 0.0000 0.5000 1
S S4 4 0.0772 0.5000 0.6631 1
S S5 4 0.0892 0.0000 0.3327 1
S S6 4 0.1619 0.0000 0.9945 1
S S7 4 0.2423 0.0000 0.6731 1
]
|
ALEX_PBE
|
agm003013180
|
Sc2Cr2Hg
|
data_[Sc4Cr4Hg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Cr 1.6600 1.4000 0.9400
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [6.7938]
_cell_length_b [6.7938]
_cell_length_c [3.9775]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Sc2Cr2Hg]
_chemical_formula_sum '[Sc4 Cr4 Hg2]'
_cell_volume [183.5856]
_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 4 0.1830 0.6830 0.5000 1
Cr Cr1 4 0.0997 0.4003 0.0000 1
Hg Hg2 2 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm005009083
|
AcZnHRh2
|
data_[Ac4Zn4H4Rh8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0999]
_cell_length_b [11.2993]
_cell_length_c [7.2527]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [AcZnHRh2]
_chemical_formula_sum '[Ac4 Zn4 H4 Rh8]'
_cell_volume [335.9925]
_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 0.0674 0.7500 1
Zn Zn1 4 0.0000 0.2098 0.2500 1
H H2 4 0.0000 0.5000 0.0000 1
Rh Rh3 8 0.0000 0.3424 0.5432 1
]
|
ALEX_PBE
|
agm002659229
|
FePbCl2
|
data_[Fe4Pb4Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.1468]
_cell_length_b [7.1468]
_cell_length_c [7.1468]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [FePbCl2]
_chemical_formula_sum '[Fe4 Pb4 Cl8]'
_cell_volume [365.0352]
_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
[
Fe Fe0 4 0.0000 0.0000 0.5000 1
Pb Pb1 4 0.0000 0.0000 0.0000 1
Cl Cl2 8 0.2500 0.2500 0.2500 1
]
|
ALEX_PBE
|
agm004810685
|
Na2GeTe4As
|
data_[Na2Ge1Te4As1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ge 2.0100 1.2500 0.7700
Te 2.1000 1.4000 1.2933
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.2130]
_cell_length_b [4.1624]
_cell_length_c [8.0664]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3657]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Na2GeTe4As]
_chemical_formula_sum '[Na2 Ge1 Te4 As1]'
_cell_volume [231.1425]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0000 0.5000 0.5000 1
Na Na1 1 0.5000 0.0000 0.5000 1
Ge Ge2 1 0.0000 0.0000 0.0000 1
Te Te3 2 0.2406 0.5000 0.2161 1
Te Te4 2 0.2649 0.0000 0.7853 1
As As5 1 0.5000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm004918111
|
Dy4YAgS8
|
data_[Dy12Y3Ag3S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Y 1.2200 1.8000 1.0400
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [8.0273]
_cell_length_b [8.0273]
_cell_length_c [19.6735]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Dy4YAgS8]
_chemical_formula_sum '[Dy12 Y3 Ag3 S24]'
_cell_volume [1097.8710]
_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
[
Dy Dy0 9 0.0114 0.5057 0.5015 1
Dy Dy1 3 0.0000 0.0000 0.3749 1
Y Y2 3 0.0000 0.0000 0.9957 1
Ag Ag3 3 0.0000 0.0000 0.6253 1
S S4 9 0.0223 0.5112 0.7529 1
S S5 9 0.1767 0.8233 0.5806 1
S S6 3 0.0000 0.0000 0.2415 1
S S7 3 0.0000 0.0000 0.7578 1
]
|
ALEX_PBE
|
agm001116523
|
KTiSb2
|
data_[K1Ti1Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ti 1.5400 1.4000 0.8517
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.4875]
_cell_length_b [3.4875]
_cell_length_c [8.7568]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [KTiSb2]
_chemical_formula_sum '[K1 Ti1 Sb2]'
_cell_volume [106.5052]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.5000 0.5000 0.5000 1
Ti Ti1 1 0.5000 0.5000 0.0000 1
Sb Sb2 2 0.0000 0.0000 0.1893 1
]
|
ALEX_SCAN
|
agm004283423
|
CaTlW2
|
data_[Ca1Tl1W2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Tl 1.6200 1.9000 1.3325
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [2.8650]
_cell_length_b [5.1553]
_cell_length_c [5.2905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.8033]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [CaTlW2]
_chemical_formula_sum '[Ca1 Tl1 W2]'
_cell_volume [77.9694]
_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 0.5000 0.0000 1
Tl Tl1 1 0.5000 0.5000 0.5000 1
W W2 2 0.3375 0.0000 0.7688 1
]
|
ALEX_SCAN
|
agm002166271
|
BaNaSb
|
data_[Ba3Na3Sb3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [8.4561]
_cell_length_b [8.4561]
_cell_length_c [5.0108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [BaNaSb]
_chemical_formula_sum '[Ba3 Na3 Sb3]'
_cell_volume [310.2961]
_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 0.5832 0.0000 1
Na Na1 3 0.0000 0.2410 0.5000 1
Sb Sb2 2 0.3333 0.6667 0.5000 1
Sb Sb3 1 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm003320153
|
Pm7(BiRu)2
|
data_[Pm14Bi4Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Bi 2.0200 1.6000 1.0350
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [8.8125]
_cell_length_b [10.8342]
_cell_length_c [7.4387]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Pm7(BiRu)2]
_chemical_formula_sum '[Pm14 Bi4 Ru4]'
_cell_volume [710.2243]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pm Pm0 8 0.2500 0.2500 0.2396 1
Pm Pm1 4 0.0000 0.5000 0.2254 1
Pm Pm2 2 0.0000 0.0000 0.0000 1
Bi Bi3 4 0.2031 0.0000 0.5000 1
Ru Ru4 4 0.0000 0.2777 0.0000 1
]
|
ALEX_PBE
|
agm002211166
|
SnIrF6
|
data_[Sn3Ir3F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Ir 2.2000 1.3500 0.7650
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.3341]
_cell_length_b [7.3341]
_cell_length_c [7.1649]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [SnIrF6]
_chemical_formula_sum '[Sn3 Ir3 F18]'
_cell_volume [333.7630]
_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
[
Sn Sn0 3 0.0000 0.0000 0.5000 1
Ir Ir1 3 0.0000 0.0000 0.0000 1
F F2 18 0.0953 0.5477 0.8419 1
]
|
ALEX_PBE
|
agm001979185
|
Tb2SmBr
|
data_[Tb6Sm3Br3]
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
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.6674]
_cell_length_b [3.6674]
_cell_length_c [30.8243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Tb2SmBr]
_chemical_formula_sum '[Tb6 Sm3 Br3]'
_cell_volume [359.0357]
_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
[
Tb Tb0 6 0.0000 0.0000 0.2579 1
Sm Sm1 3 -0.0000 -0.0000 0.5000 1
Br Br2 3 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm006090993
|
Li5AlCu6
|
data_[Li10Al2Cu12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [4.2605]
_cell_length_b [12.8348]
_cell_length_c [5.6075]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Li5AlCu6]
_chemical_formula_sum '[Li10 Al2 Cu12]'
_cell_volume [306.6325]
_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 0.3320 0.5000 1
Li Li1 4 0.0000 0.3340 0.0000 1
Li Li2 2 0.0000 0.0000 0.5000 1
Al Al3 2 0.0000 0.0000 0.0000 1
Cu Cu4 8 0.0000 0.1653 0.2494 1
Cu Cu5 4 0.0000 0.5000 0.2518 1
]
|
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