Database
stringclasses 6
values | Material ID
stringlengths 4
12
| Reduced Formula
stringlengths 1
25
| CIF
stringlengths 759
8.78k
|
|---|---|---|---|
OQMD
|
1445471
|
SrZnSn
|
data_[Sr3Zn3Sn3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Zn 1.6500 1.3500 0.8800
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.7899]
_cell_length_b [7.7899]
_cell_length_c [4.5974]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [SrZnSn]
_chemical_formula_sum '[Sr3 Zn3 Sn3]'
_cell_volume [241.6091]
_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
[
Sr Sr0 3 0.0000 0.5996 0.5000 1
Zn Zn1 2 0.3333 0.6667 0.0000 1
Zn Zn2 1 0.0000 0.0000 0.5000 1
Sn Sn3 3 0.0000 0.2600 0.0000 1
]
|
OQMD
|
399440
|
BaAcPm2
|
data_[Ba4Ac4Pm8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ac 1.1000 1.9500 1.2600
Pm 1.1300 1.8500 1.1100
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.7098]
_cell_length_b [8.7098]
_cell_length_c [8.7098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [BaAcPm2]
_chemical_formula_sum '[Ba4 Ac4 Pm8]'
_cell_volume [660.7390]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.0000 1
Ac Ac1 4 0.0000 0.0000 0.5000 1
Pm Pm2 8 0.2500 0.2500 0.2500 1
]
|
ALEX_PBE
|
agm001995719
|
Pm2TiAg
|
data_[Pm6Ti3Ag3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Ti 1.5400 1.4000 0.8517
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.2493]
_cell_length_b [3.2493]
_cell_length_c [33.8012]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Pm2TiAg]
_chemical_formula_sum '[Pm6 Ti3 Ag3]'
_cell_volume [309.0644]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pm Pm0 6 0.0000 0.0000 0.0879 1
Ti Ti1 3 0.0000 0.0000 0.0000 1
Ag Ag2 3 -0.0000 -0.0000 0.5000 1
]
|
ALEX_PBE
|
agm005859264
|
Y3SbP
|
data_[Y12Sb4P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.4034]
_cell_length_b [4.1988]
_cell_length_c [14.8455]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Y3SbP]
_chemical_formula_sum '[Y12 Sb4 P4]'
_cell_volume [523.8130]
_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 0.0212 0.2500 0.8906 1
Y Y1 4 0.1612 0.2500 0.4779 1
Y Y2 4 0.1874 0.7500 0.7148 1
Sb Sb3 4 0.0947 0.7500 0.3195 1
P P4 4 0.1751 0.2500 0.0538 1
]
|
ALEX_SCAN
|
agm002259022
|
Zr3SbC
|
data_[Zr12Sb4C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Sb 2.0500 1.4500 0.8300
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.5430]
_cell_length_b [11.4980]
_cell_length_c [8.9709]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Zr3SbC]
_chemical_formula_sum '[Zr12 Sb4 C4]'
_cell_volume [365.4486]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 8 0.0000 0.1253 0.5464 1
Zr Zr1 4 0.0000 0.4526 0.7500 1
Sb Sb2 4 0.0000 0.2487 0.2500 1
C C3 4 0.0000 0.5000 0.0000 1
]
|
OQMD
|
1065501
|
ErNiNO
|
data_[Er4Ni4N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Ni 1.9100 1.3500 0.7400
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [4.8122]
_cell_length_b [8.5259]
_cell_length_c [4.7390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [ErNiNO]
_chemical_formula_sum '[Er4 Ni4 N4 O4]'
_cell_volume [194.4362]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 4 0.0021 0.1419 0.0468 1
Ni Ni1 4 0.0343 0.6190 0.0233 1
N N2 4 0.0023 0.1386 0.5483 1
O O3 4 0.0418 0.6023 0.5840 1
]
|
OQMD
|
931313
|
HfBeRh
|
data_[Hf4Be4Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Be 1.5700 1.0500 0.5900
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.7184]
_cell_length_b [5.7184]
_cell_length_c [5.7184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [HfBeRh]
_chemical_formula_sum '[Hf4 Be4 Rh4]'
_cell_volume [186.9893]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 4 0.2500 0.2500 0.7500 1
Be Be1 4 0.0000 0.0000 0.0000 1
Rh Rh2 4 0.2500 0.2500 0.2500 1
]
|
OQMD
|
1566223
|
CeGeAsPd2
|
data_[Ce2Ge2As2Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Ge 2.0100 1.2500 0.7700
As 2.1800 1.1500 0.6600
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [4.3507]
_cell_length_b [4.3507]
_cell_length_c [10.4226]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [CeGeAsPd2]
_chemical_formula_sum '[Ce2 Ge2 As2 Pd4]'
_cell_volume [197.2880]
_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
[
Ce Ce0 2 0.0000 0.0000 0.0008 1
Ge Ge1 2 0.0000 0.0000 0.3757 1
As As2 2 0.0000 0.0000 0.6185 1
Pd Pd3 4 0.0000 0.5000 0.2525 1
]
|
ALEX_PBE
|
agm005582534
|
Ba3(PaSe3)4
|
data_[Ba6Pa8Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Pa 1.5000 1.8000 1.0400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [10.9595]
_cell_length_b [10.9595]
_cell_length_c [10.9595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [Ba3(PaSe3)4]
_chemical_formula_sum '[Ba6 Pa8 Se24]'
_cell_volume [1316.3606]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 6 0.0000 0.0000 0.5000 1
Pa Pa1 8 0.2500 0.2500 0.2500 1
Se Se2 24 0.0000 0.2908 0.2231 1
]
|
ALEX_PBE
|
agm005163174
|
Ce2ZrNbN5
|
data_[Ce8Zr4Nb4N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Zr 1.3300 1.5500 0.8600
Nb 1.6000 1.4500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.4229]
_cell_length_b [13.6438]
_cell_length_c [10.5023]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ce2ZrNbN5]
_chemical_formula_sum '[Ce8 Zr4 Nb4 N20]'
_cell_volume [490.4650]
_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 0.1116 0.6930 1
Ce Ce1 4 0.0000 0.1438 0.2877 1
Zr Zr2 4 0.0000 0.2182 0.0060 1
Nb Nb3 4 0.0000 0.4758 0.4656 1
N N4 4 0.0000 0.0526 0.0581 1
N N5 4 0.0000 0.2791 0.6552 1
N N6 4 0.0000 0.3180 0.3741 1
N N7 4 0.0000 0.3749 0.0033 1
N N8 4 0.0000 0.4910 0.7810 1
]
|
ALEX_SCAN
|
agm003193174
|
Zn3Ag2
|
data_[Zn3Ag2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.3025]
_cell_length_b [4.3025]
_cell_length_c [5.2351]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Zn3Ag2]
_chemical_formula_sum '[Zn3 Ag2]'
_cell_volume [83.9244]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.3333 0.6667 0.3643 1
Zn Zn1 1 0.0000 0.0000 0.0000 1
Ag Ag2 2 0.3333 0.6667 0.8518 1
]
|
ALEX_PBE
|
agm002862570
|
NaSr2Mn
|
data_[Na4Sr8Mn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
Mn 1.5500 1.4000 0.6483
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [9.1646]
_cell_length_b [9.1646]
_cell_length_c [7.4831]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [NaSr2Mn]
_chemical_formula_sum '[Na4 Sr8 Mn4]'
_cell_volume [628.5049]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.5000 1
Sr Sr1 8 0.2207 0.2500 0.1250 1
Mn Mn2 4 0.0000 0.0000 0.0000 1
]
|
ALEX_SCAN
|
agm001523363
|
NbInCu2As
|
data_[Nb1In1Cu2As1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
In 1.7800 1.5500 0.9400
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.6785]
_cell_length_b [4.6785]
_cell_length_c [5.2895]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [NbInCu2As]
_chemical_formula_sum '[Nb1 In1 Cu2 As1]'
_cell_volume [115.7767]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 1 0.0000 0.0000 0.0000 1
In In1 1 0.0000 0.0000 0.5000 1
Cu Cu2 2 0.0000 0.5000 0.0000 1
As As3 1 0.5000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm002042207
|
SrTe2Br
|
data_[Sr2Te4Br2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Te 2.1000 1.4000 1.2933
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.4985]
_cell_length_b [4.6433]
_cell_length_c [8.8740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1831]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [SrTe2Br]
_chemical_formula_sum '[Sr2 Te4 Br2]'
_cell_volume [344.6652]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.1123 0.7500 0.2198 1
Te Te1 2 0.1346 0.2500 0.5144 1
Te Te2 2 0.3929 0.7500 0.5367 1
Br Br3 2 0.1990 0.2500 0.0251 1
]
|
MP
|
mp-1212957
|
Fe4AgXeF5
|
data_[Fe16Ag4Xe4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Ag 1.9300 1.6000 1.0867
Xe 2.6000 2.16 0.6200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [6.7822]
_cell_length_b [6.7822]
_cell_length_c [17.2811]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Fe4AgXeF5]
_chemical_formula_sum '[Fe16 Ag4 Xe4 F20]'
_cell_volume [794.9106]
_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 16 0.0841 0.6940 0.3106 1
Ag Ag1 4 0.0000 0.5000 0.0000 1
Xe Xe2 4 0.0000 0.0000 0.1050 1
F F3 16 0.1173 0.2794 0.3948 1
F F4 4 0.0000 0.0000 0.2900 1
]
|
ALEX_PBE
|
agm002175840
|
Fe2MoO8
|
data_[Fe4Mo2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [3.9671]
_cell_length_b [19.5634]
_cell_length_c [3.8356]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3020]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Fe2MoO8]
_chemical_formula_sum '[Fe4 Mo2 O16]'
_cell_volume [297.6747]
_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 4 0.0065 0.1906 0.9565 1
Mo Mo1 2 0.4386 0.5000 0.0081 1
O O2 4 0.0078 0.1898 0.4576 1
O O3 4 0.0084 0.2892 0.9564 1
O O4 4 0.0104 0.0961 0.9658 1
O O5 2 0.0002 0.0000 0.4812 1
O O6 2 0.4971 0.0000 0.9845 1
]
|
ALEX_PBE
|
agm003757507
|
ThZnAu4
|
data_[Th2Zn2Au8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Zn 1.6500 1.3500 0.8800
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.4125]
_cell_length_b [7.2304]
_cell_length_c [7.9362]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.2958]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ThZnAu4]
_chemical_formula_sum '[Th2 Zn2 Au8]'
_cell_volume [250.5485]
_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
[
Th Th0 2 0.0847 0.2500 0.8517 1
Zn Zn1 2 0.0590 0.7500 0.7484 1
Au Au2 4 0.4159 0.0485 0.1721 1
Au Au3 2 0.0000 0.0000 0.5000 1
Au Au4 2 0.4844 0.7500 0.4374 1
]
|
ALEX_PBE
|
agm005165017
|
LaPr5HoEr2
|
data_[La4Pr20Ho4Er8]
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
Ho 1.2300 1.7500 1.0410
Er 1.2400 1.7500 1.0300
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [5.7517]
_cell_length_b [20.4774]
_cell_length_c [10.7218]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LaPr5HoEr2]
_chemical_formula_sum '[La4 Pr20 Ho4 Er8]'
_cell_volume [1262.8171]
_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 0.0000 0.0854 0.9518 1
Pr Pr1 4 0.0000 0.0200 0.2415 1
Pr Pr2 4 0.0000 0.1161 0.5235 1
Pr Pr3 4 0.0000 0.2042 0.2062 1
Pr Pr4 4 0.0000 0.2202 0.8149 1
Pr Pr5 4 0.0000 0.4834 0.5220 1
Ho Ho6 4 0.0000 0.3021 0.5115 1
Er Er7 4 0.0000 0.3843 0.8174 1
Er Er8 4 0.0000 0.3863 0.2351 1
]
|
ALEX_PBE
|
agm004437379
|
MgCr3
|
data_[Mg2Cr6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cr 1.6600 1.4000 0.9400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.6429]
_cell_length_b [2.4455]
_cell_length_c [4.9535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5366]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MgCr3]
_chemical_formula_sum '[Mg2 Cr6]'
_cell_volume [104.6927]
_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 2 0.0000 0.0000 0.0000 1
Cr Cr1 4 0.2429 0.5000 0.7396 1
Cr Cr2 2 0.0000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm001339560
|
AcPmPaSn
|
data_[Ac4Pm4Pa4Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Pm 1.1300 1.8500 1.1100
Pa 1.5000 1.8000 1.0400
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.9128]
_cell_length_b [7.9128]
_cell_length_c [7.9128]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [AcPmPaSn]
_chemical_formula_sum '[Ac4 Pm4 Pa4 Sn4]'
_cell_volume [495.4482]
_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 0.2500 0.2500 0.7500 1
Pm Pm1 4 0.2500 0.2500 0.2500 1
Pa Pa2 4 0.0000 0.0000 0.0000 1
Sn Sn3 4 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm006132196
|
Mg5HgPt6
|
data_[Mg10Hg2Pt12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Hg 2.0000 1.5000 1.2450
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.2397]
_cell_length_b [7.2814]
_cell_length_c [12.6454]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Mg5HgPt6]
_chemical_formula_sum '[Mg10 Hg2 Pt12]'
_cell_volume [390.3764]
_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 4 0.0000 0.0000 0.3296 1
Mg Mg1 4 0.0000 0.5000 0.3386 1
Mg Mg2 2 0.0000 0.5000 0.0000 1
Hg Hg3 2 0.0000 0.0000 0.0000 1
Pt Pt4 8 0.0000 0.2590 0.8302 1
Pt Pt5 4 0.0000 0.2323 0.5000 1
]
|
QE_TB
|
JQE-104102
|
B2Br
|
data_[B6Br3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [2.9472]
_cell_length_b [2.9472]
_cell_length_c [13.0468]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [B2Br]
_chemical_formula_sum '[B6 Br3]'
_cell_volume [98.1453]
_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
[
B B0 6 0.0000 0.0000 0.1565 1
Br Br1 3 0.0000 0.0000 0.0000 1
]
|
ALEX_SCAN
|
agm003855553
|
CaRe2As
|
data_[Ca2Re4As2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Re 1.9000 1.3500 0.7125
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [3.1717]
_cell_length_b [4.8764]
_cell_length_c [8.7839]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [CaRe2As]
_chemical_formula_sum '[Ca2 Re4 As2]'
_cell_volume [135.8543]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.5000 0.5000 1
Re Re1 4 0.0000 0.0000 0.2146 1
As As2 2 0.0000 0.5000 0.0000 1
]
|
MP
|
mp-1185380
|
LiMg
|
data_[Li4Mg4]
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
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [3.5143]
_cell_length_b [4.8547]
_cell_length_c [9.5510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [LiMg]
_chemical_formula_sum '[Li4 Mg4]'
_cell_volume [162.9491]
_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 0.2500 0.6327 1
Mg Mg1 4 0.0000 0.2500 0.1162 1
]
|
ALEX_PBE
|
agm005628531
|
Na3Li2Br6
|
data_[Na9Li6Br18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.1768]
_cell_length_b [4.1768]
_cell_length_c [56.8043]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Na3Li2Br6]
_chemical_formula_sum '[Na9 Li6 Br18]'
_cell_volume [858.2405]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 6 0.0000 0.0000 0.7290 1
Na Na1 3 0.0000 0.0000 0.0000 1
Li Li2 6 0.0000 0.0000 0.4565 1
Br Br3 6 0.0000 0.0000 0.1902 1
Br Br4 6 0.0000 0.0000 0.3644 1
Br Br5 6 0.0000 0.0000 0.9068 1
]
|
ALEX_PBE
|
agm001507691
|
GaCoCuO2
|
data_[Ga1Co1Cu1O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Co 1.8800 1.3500 0.7683
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.5245]
_cell_length_b [3.5245]
_cell_length_c [5.6816]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [GaCoCuO2]
_chemical_formula_sum '[Ga1 Co1 Cu1 O2]'
_cell_volume [70.5782]
_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
[
Ga Ga0 1 0.0000 0.0000 0.5000 1
Co Co1 1 0.0000 0.0000 0.0000 1
Cu Cu2 1 0.5000 0.5000 0.5000 1
O O3 2 0.0000 0.5000 0.0000 1
]
|
OQMD
|
1462345
|
B4RuPt
|
data_[B4Ru1Pt1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
Ru 2.2000 1.3000 0.6610
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [3.0690]
_cell_length_b [3.0690]
_cell_length_c [6.7122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [B4RuPt]
_chemical_formula_sum '[B4 Ru1 Pt1]'
_cell_volume [54.7498]
_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
[
B B0 4 0.3333 0.6667 0.2648 1
Ru Ru1 1 0.0000 0.0000 0.5000 1
Pt Pt2 1 0.0000 0.0000 0.0000 1
]
|
OQMD
|
1349046
|
Cs2Sn2Se5
|
data_[Cs8Sn8Se20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.8843]
_cell_length_b [9.0020]
_cell_length_c [12.4509]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4169]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs2Sn2Se5]
_chemical_formula_sum '[Cs8 Sn8 Se20]'
_cell_volume [1263.8117]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2339 0.3230 0.3227 1
Sn Sn1 8 0.0979 0.1493 0.9450 1
Se Se2 8 0.0071 0.1281 0.1118 1
Se Se3 8 0.1864 0.4320 0.0292 1
Se Se4 4 0.0000 0.2947 0.7500 1
]
|
ALEX_PBE
|
agm004815723
|
DyY(TlSe2)2
|
data_[Dy1Y1Tl2Se4]
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
Tl 1.6200 1.9000 1.3325
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.2537]
_cell_length_b [4.1878]
_cell_length_c [8.1397]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2848]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [DyY(TlSe2)2]
_chemical_formula_sum '[Dy1 Y1 Tl2 Se4]'
_cell_volume [236.0929]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 1 0.0000 0.0000 0.0000 1
Y Y1 1 0.5000 0.5000 0.0000 1
Tl Tl2 1 0.0000 0.5000 0.5000 1
Tl Tl3 1 0.5000 0.0000 0.5000 1
Se Se4 2 0.2343 0.5000 0.2043 1
Se Se5 2 0.2647 0.0000 0.7955 1
]
|
ALEX_PBE
|
agm004814763
|
Tb4SiAsSe2
|
data_[Tb4Si1As1Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Si 1.9000 1.1000 0.5400
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.1529]
_cell_length_b [4.1264]
_cell_length_c [7.1706]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3434]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Tb4SiAsSe2]
_chemical_formula_sum '[Tb4 Si1 As1 Se2]'
_cell_volume [199.6991]
_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 2 0.2496 0.0000 0.7366 1
Tb Tb1 2 0.2579 0.5000 0.2633 1
Si Si2 1 0.5000 0.0000 0.5000 1
As As3 1 0.0000 0.5000 0.5000 1
Se Se4 1 0.0000 0.0000 0.0000 1
Se Se5 1 0.5000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm001311912
|
LiCeSmRu
|
data_[Li4Ce4Sm4Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ce 1.1200 1.8500 1.0800
Sm 1.1700 1.8500 1.2290
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.0661]
_cell_length_b [7.0661]
_cell_length_c [7.0661]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LiCeSmRu]
_chemical_formula_sum '[Li4 Ce4 Sm4 Ru4]'
_cell_volume [352.8015]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2500 0.2500 0.2500 1
Ce Ce1 4 0.0000 0.0000 0.0000 1
Sm Sm2 4 0.0000 0.0000 0.5000 1
Ru Ru3 4 0.2500 0.2500 0.7500 1
]
|
OQMD
|
1266837
|
EuMgFeSe3
|
data_[Eu4Mg4Fe4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Mg 1.3100 1.5000 0.8600
Fe 1.8300 1.4000 0.8525
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.9136]
_cell_length_b [12.5281]
_cell_length_c [11.7365]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [EuMgFeSe3]
_chemical_formula_sum '[Eu4 Mg4 Fe4 Se12]'
_cell_volume [575.4358]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Eu Eu0 4 0.0000 0.0000 0.0000 1
Mg Mg1 4 0.0000 0.2319 0.7500 1
Fe Fe2 4 0.0000 0.4700 0.2500 1
Se Se3 8 0.0000 0.3439 0.0964 1
Se Se4 4 0.0000 0.0914 0.2500 1
]
|
ALEX_PBE
|
agm004881639
|
CsPa(SiS4)2
|
data_[Cs2Pa2Si4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pa 1.5000 1.8000 1.0400
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.8664]
_cell_length_b [7.1235]
_cell_length_c [9.6752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.8101]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsPa(SiS4)2]
_chemical_formula_sum '[Cs2 Pa2 Si4 S16]'
_cell_volume [668.4171]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0000 0.0000 0.0000 1
Pa Pa1 2 0.0000 0.0000 0.5000 1
Si Si2 4 0.0523 0.5000 0.2914 1
S S3 8 0.0715 0.2614 0.7230 1
S S4 4 0.0996 0.5000 0.0949 1
S S5 4 0.2486 0.0000 0.5192 1
]
|
ALEX_PBE
|
agm003599913
|
KLiS
|
data_[K3Li3S3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.0542]
_cell_length_b [7.0542]
_cell_length_c [4.7055]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [KLiS]
_chemical_formula_sum '[K3 Li3 S3]'
_cell_volume [202.7844]
_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
[
K K0 3 0.0000 0.5692 0.5000 1
Li Li1 3 0.0000 0.2742 0.0000 1
S S2 2 0.3333 0.6667 0.0000 1
S S3 1 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm005567506
|
Sc5(HgRh)2
|
data_[Sc20Hg8Rh8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Hg 2.0000 1.5000 1.2450
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [15.3498]
_cell_length_b [7.0148]
_cell_length_c [7.0307]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Sc5(HgRh)2]
_chemical_formula_sum '[Sc20 Hg8 Rh8]'
_cell_volume [757.0341]
_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 16 0.1229 0.1751 0.1715 1
Sc Sc1 4 0.0000 0.0000 0.5000 1
Hg Hg2 8 0.2177 0.0000 0.5000 1
Rh Rh3 8 0.0000 0.1353 0.8633 1
]
|
ALEX_PBE
|
agm001227016
|
SrSmPt2
|
data_[Sr1Sm1Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sm 1.1700 1.8500 1.2290
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.1211]
_cell_length_b [5.1211]
_cell_length_c [3.5834]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [SrSmPt2]
_chemical_formula_sum '[Sr1 Sm1 Pt2]'
_cell_volume [93.9769]
_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 0.5000 1
Sm Sm1 1 0.5000 0.5000 0.5000 1
Pt Pt2 2 0.0000 0.5000 0.0000 1
]
|
OQMD
|
859391
|
YCoPd
|
data_[Y4Co4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Co 1.8800 1.3500 0.7683
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.1832]
_cell_length_b [6.1832]
_cell_length_c [6.1832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [YCoPd]
_chemical_formula_sum '[Y4 Co4 Pd4]'
_cell_volume [236.3961]
_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 0.2500 0.2500 0.2500 1
Co Co1 4 0.0000 0.0000 0.0000 1
Pd Pd2 4 0.2500 0.2500 0.7500 1
]
|
ALEX_PBE
|
agm006112561
|
Pr8Sm5Th
|
data_[Pr8Sm5Th1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Sm 1.1700 1.8500 1.2290
Th 1.3000 1.8000 1.0800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.3637]
_cell_length_b [8.2156]
_cell_length_c [9.7210]
_cell_angle_alpha [65.1333]
_cell_angle_beta [67.7782]
_cell_angle_gamma [77.0592]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Pr8Sm5Th]
_chemical_formula_sum '[Pr8 Sm5 Th1]'
_cell_volume [492.4609]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 1 0.0201 0.3801 0.6792 1
Pr Pr1 1 0.0897 0.5239 0.9608 1
Pr Pr2 1 0.3755 0.0840 0.1094 1
Pr Pr3 1 0.4444 0.2260 0.3922 1
Pr Pr4 1 0.5131 0.3786 0.6794 1
Pr Pr5 1 0.6550 0.6628 0.2532 1
Pr Pr6 1 0.7318 0.8039 0.5363 1
Pr Pr7 1 0.9514 0.2268 0.3932 1
Sm Sm8 1 0.1624 0.6643 0.2531 1
Sm Sm9 1 0.3012 0.9430 0.8188 1
Sm Sm10 1 0.5887 0.5196 0.9648 1
Sm Sm11 1 0.8097 0.9446 0.8175 1
Sm Sm12 1 0.8763 0.0884 0.1054 1
Th Th13 1 0.2308 0.8040 0.5366 1
]
|
ALEX_PBE
|
agm001367595
|
LiLuThZn
|
data_[Li4Lu4Th4Zn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Lu 1.2700 1.7500 1.0010
Th 1.3000 1.8000 1.0800
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.2325]
_cell_length_b [7.2325]
_cell_length_c [7.2325]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LiLuThZn]
_chemical_formula_sum '[Li4 Lu4 Th4 Zn4]'
_cell_volume [378.3314]
_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
Lu Lu1 4 0.2500 0.2500 0.7500 1
Th Th2 4 0.2500 0.2500 0.2500 1
Zn Zn3 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm004198041
|
AgSb2Br
|
data_[Ag2Sb4Br2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Sb 2.0500 1.4500 0.8300
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.5896]
_cell_length_b [4.6263]
_cell_length_c [7.1178]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.6603]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [AgSb2Br]
_chemical_formula_sum '[Ag2 Sb4 Br2]'
_cell_volume [245.6079]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 2 0.0000 0.0000 0.5000 1
Sb Sb1 4 0.1731 0.5000 0.6610 1
Br Br2 2 0.0000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm005484716
|
Ca4AlSe
|
data_[Ca16Al4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [9.1996]
_cell_length_b [9.1996]
_cell_length_c [9.1996]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Ca4AlSe]
_chemical_formula_sum '[Ca16 Al4 Se4]'
_cell_volume [778.5869]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 16 0.1253 0.1253 0.6253 1
Al Al1 4 0.0000 0.0000 0.0000 1
Se Se2 4 0.2500 0.2500 0.2500 1
]
|
ALEX_PBE
|
agm002789001
|
AlAgGe2
|
data_[Al4Ag4Ge8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ag 1.9300 1.6000 1.0867
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [5.9021]
_cell_length_b [5.9021]
_cell_length_c [11.5991]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [AlAgGe2]
_chemical_formula_sum '[Al4 Ag4 Ge8]'
_cell_volume [404.0447]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.0000 0.0000 0.5000 1
Ag Ag1 4 0.0000 0.0000 0.0000 1
Ge Ge2 8 0.2429 0.2500 0.6250 1
]
|
ALEX_PBE
|
agm002872639
|
ScSnO2
|
data_[Sc4Sn4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [5.4493]
_cell_length_b [5.4493]
_cell_length_c [9.7215]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [ScSnO2]
_chemical_formula_sum '[Sc4 Sn4 O8]'
_cell_volume [288.6772]
_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 0.5000 1
Sn Sn1 4 0.0000 0.0000 0.0000 1
O O2 8 0.1502 0.2500 0.6250 1
]
|
ALEX_PBE
|
agm003557917
|
Nd4TmSc3
|
data_[Nd8Tm2Sc6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Tm 1.2500 1.7500 1.0950
Sc 1.3600 1.6000 0.8850
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [11.1030]
_cell_length_b [7.2445]
_cell_length_c [6.0676]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Nd4TmSc3]
_chemical_formula_sum '[Nd8 Tm2 Sc6]'
_cell_volume [488.0564]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.2403 0.1375 0.6378 1
Nd Nd1 2 0.0000 0.1375 0.0079 1
Nd Nd2 2 0.0000 0.8591 0.4814 1
Tm Tm3 2 0.0000 0.6149 0.9748 1
Sc Sc4 4 0.2498 0.6080 0.6472 1
Sc Sc5 2 0.0000 0.3963 0.4812 1
]
|
ALEX_PBE
|
agm001372679
|
NdGdDyZn
|
data_[Nd4Gd4Dy4Zn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Gd 1.2000 1.8000 1.0750
Dy 1.2200 1.7500 1.1310
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.6460]
_cell_length_b [7.6460]
_cell_length_c [7.6460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [NdGdDyZn]
_chemical_formula_sum '[Nd4 Gd4 Dy4 Zn4]'
_cell_volume [446.9886]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.2500 0.2500 0.7500 1
Gd Gd1 4 0.2500 0.2500 0.2500 1
Dy Dy2 4 0.0000 0.0000 0.5000 1
Zn Zn3 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm001033354
|
SmTlS
|
data_[Sm6Tl6S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Tl 1.6200 1.9000 1.3325
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.6899]
_cell_length_b [4.6899]
_cell_length_c [26.5833]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [SmTlS]
_chemical_formula_sum '[Sm6 Tl6 S6]'
_cell_volume [506.3626]
_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
[
Sm Sm0 6 0.0000 0.0000 0.1015 1
Tl Tl1 6 0.0000 0.0000 0.3551 1
S S2 6 0.0000 0.0000 0.7926 1
]
|
ALEX_PBE
|
agm005092280
|
HgGeBrF6
|
data_[Hg1Ge1Br1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Ge 2.0100 1.2500 0.7700
Br 2.9600 1.1500 0.8825
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4908]
_cell_length_b [5.6232]
_cell_length_c [5.7141]
_cell_angle_alpha [95.1786]
_cell_angle_beta [105.4643]
_cell_angle_gamma [104.0209]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [HgGeBrF6]
_chemical_formula_sum '[Hg1 Ge1 Br1 F6]'
_cell_volume [162.6943]
_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
[
Hg Hg0 1 0.6808 0.6774 0.2880 1
Ge Ge1 1 0.3340 0.4669 0.6677 1
Br Br2 1 0.9016 0.0235 0.1088 1
F F3 1 0.0995 0.1635 0.6033 1
F F4 1 0.1093 0.5744 0.4332 1
F F5 1 0.2373 0.5980 0.9155 1
F F6 1 0.4673 0.3544 0.4115 1
F F7 1 0.5815 0.3724 0.8873 1
F F8 1 0.5888 0.7694 0.6845 1
]
|
ALEX_PBE
|
agm004787656
|
BaPm(CuSe2)2
|
data_[Ba2Pm2Cu4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Pm 1.1300 1.8500 1.1100
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [7.0338]
_cell_length_b [7.0338]
_cell_length_c [8.5743]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [BaPm(CuSe2)2]
_chemical_formula_sum '[Ba2 Pm2 Cu4 Se8]'
_cell_volume [424.2067]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1
Pm Pm1 2 0.0000 0.0000 0.5000 1
Cu Cu2 4 0.0000 0.5000 0.2500 1
Se Se3 8 0.2229 0.2229 0.7138 1
]
|
ALEX_SCAN
|
agm002425682
|
HfRe3Br
|
data_[Hf1Re3Br1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Re 1.9000 1.3500 0.7125
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.5029]
_cell_length_b [4.5029]
_cell_length_c [4.5029]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [HfRe3Br]
_chemical_formula_sum '[Hf1 Re3 Br1]'
_cell_volume [91.3007]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 1 0.0000 0.0000 0.0000 1
Re Re1 3 0.0000 0.5000 0.5000 1
Br Br2 1 0.5000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm006002078
|
Ge2PtRh4
|
data_[Ge6Pt3Rh12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Pt 2.2800 1.3500 0.8050
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.1854]
_cell_length_b [4.1854]
_cell_length_c [21.3360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ge2PtRh4]
_chemical_formula_sum '[Ge6 Pt3 Rh12]'
_cell_volume [323.6818]
_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
[
Ge Ge0 6 0.0000 0.0000 0.2447 1
Rh Rh1 6 0.0000 0.0000 0.1277 1
Rh Rh2 6 0.0000 0.0000 0.3875 1
Pt Pt3 3 0.0000 0.0000 0.0000 1
]
|
OQMD
|
311921
|
Pb3Br
|
data_[Pb12Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.6478]
_cell_length_b [7.6478]
_cell_length_c [7.6478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Pb3Br]
_chemical_formula_sum '[Pb12 Br4]'
_cell_volume [447.3163]
_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
[
Pb Pb0 8 0.2500 0.2500 0.2500 1
Pb Pb1 4 0.0000 0.0000 0.5000 1
Br Br2 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm003944802
|
CaFe2Au
|
data_[Ca1Fe2Au1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Fe 1.8300 1.4000 0.8525
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.2163]
_cell_length_b [3.2163]
_cell_length_c [6.9038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [CaFe2Au]
_chemical_formula_sum '[Ca1 Fe2 Au1]'
_cell_volume [71.4166]
_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 0.2423 1
Fe Fe1 1 0.0000 0.0000 0.9306 1
Fe Fe2 1 0.5000 0.5000 0.7888 1
Au Au3 1 0.0000 0.0000 0.5383 1
]
|
ALEX_PBE
|
agm005656989
|
CsK2I3
|
data_[Cs4K8I12]
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
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.7343]
_cell_length_b [17.5311]
_cell_length_c [12.2456]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsK2I3]
_chemical_formula_sum '[Cs4 K8 I12]'
_cell_volume [1231.0408]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.2626 0.2500 1
K K1 4 0.0000 0.0074 0.2500 1
K K2 4 0.0000 0.5000 0.0000 1
I I3 8 0.0000 0.1266 0.5512 1
I I4 4 0.0000 0.3959 0.7500 1
]
|
ALEX_PBE
|
agm005693512
|
NdSbP
|
data_[Nd4Sb4P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Cmme]
_cell_length_a [6.0672]
_cell_length_b [6.3272]
_cell_length_c [8.1550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [67]
_chemical_formula_structural [NdSbP]
_chemical_formula_sum '[Nd4 Sb4 P4]'
_cell_volume [313.0553]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0000 0.2500 0.3389 1
Sb Sb1 4 0.0000 0.0000 0.0000 1
P P2 4 0.0000 0.2500 0.6902 1
]
|
MP
|
mvc-15307
|
Ca2TiN2
|
data_[Ca8Ti4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.8773]
_cell_length_b [5.0947]
_cell_length_c [6.7732]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.9244]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2TiN2]
_chemical_formula_sum '[Ca8 Ti4 N8]'
_cell_volume [340.3878]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0184 0.0000 0.7518 1
Ca Ca1 4 0.1748 0.5000 0.5998 1
Ti Ti2 4 0.1424 0.5000 0.1174 1
N N3 4 0.0017 0.5000 0.7886 1
N N4 4 0.1902 0.0000 0.6247 1
]
|
ALEX_PBE
|
agm006082937
|
Ho4AuS3
|
data_[Ho8Au2S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Au 2.5400 1.3500 1.0700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [8.0899]
_cell_length_b [11.2613]
_cell_length_c [3.8736]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ho4AuS3]
_chemical_formula_sum '[Ho8 Au2 S6]'
_cell_volume [352.8917]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.0000 0.2547 0.5000 1
Ho Ho1 4 0.2423 0.5000 0.0000 1
Au Au2 2 0.0000 0.0000 0.5000 1
S S3 4 0.2500 0.2500 0.0000 1
S S4 2 0.0000 0.5000 0.5000 1
]
|
OQMD
|
808097
|
MnCrBPt
|
data_[Mn4Cr4B4Pt4]
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
B 2.0400 0.8500 0.4100
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.6742]
_cell_length_b [5.6742]
_cell_length_c [5.6742]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [MnCrBPt]
_chemical_formula_sum '[Mn4 Cr4 B4 Pt4]'
_cell_volume [182.6935]
_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 0.2500 0.2500 0.2500 1
Cr Cr1 4 0.0000 0.0000 0.5000 1
B B2 4 0.0000 0.0000 0.0000 1
Pt Pt3 4 0.2500 0.2500 0.7500 1
]
|
ALEX_PBE
|
agm005936350
|
BaDy2Pt9
|
data_[Ba3Dy6Pt27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Dy 1.2200 1.7500 1.1310
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.5208]
_cell_length_b [5.5208]
_cell_length_c [26.3933]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [BaDy2Pt9]
_chemical_formula_sum '[Ba3 Dy6 Pt27]'
_cell_volume [696.6617]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 3 0.0000 0.0000 0.0000 1
Dy Dy1 6 0.0000 0.0000 0.1408 1
Pt Pt2 18 0.0051 0.5026 0.9134 1
Pt Pt3 6 0.0000 0.0000 0.3320 1
Pt Pt4 3 -0.0000 -0.0000 0.5000 1
]
|
OQMD
|
1117817
|
HfScAg2
|
data_[Hf4Sc4Ag8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Sc 1.3600 1.6000 0.8850
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.7414]
_cell_length_b [6.7414]
_cell_length_c [6.7414]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [HfScAg2]
_chemical_formula_sum '[Hf4 Sc4 Ag8]'
_cell_volume [306.3666]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 4 0.2500 0.2500 0.7500 1
Sc Sc1 4 0.0000 0.0000 0.5000 1
Ag Ag2 4 0.0000 0.0000 0.0000 1
Ag Ag3 4 0.2500 0.2500 0.2500 1
]
|
JARVIS-DFT
|
JVASP-113582
|
ScAgS2
|
data_[Sc3Ag3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.7607]
_cell_length_b [3.7607]
_cell_length_c [22.4903]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [ScAgS2]
_chemical_formula_sum '[Sc3 Ag3 S6]'
_cell_volume [275.4626]
_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
Ag Ag1 3 0.0000 0.0000 0.0000 1
S S2 6 0.0000 0.0000 0.1050 1
]
|
ALEX_PBE
|
agm004900917
|
Pm2MnTeO8
|
data_[Pm2Mn1Te1O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Mn 1.5500 1.4000 0.6483
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.6354]
_cell_length_b [5.1411]
_cell_length_c [7.0290]
_cell_angle_alpha [85.7917]
_cell_angle_beta [88.8233]
_cell_angle_gamma [84.7305]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Pm2MnTeO8]
_chemical_formula_sum '[Pm2 Mn1 Te1 O8]'
_cell_volume [166.3364]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pm Pm0 2 0.4069 0.5100 0.2483 1
Mn Mn1 1 0.0000 0.0000 0.5000 1
Te Te2 1 0.0000 0.0000 0.0000 1
O O3 2 0.1290 0.2817 0.8279 1
O O4 2 0.1585 0.1189 0.2434 1
O O5 2 0.2876 0.7196 0.5209 1
O O6 2 0.3432 0.7711 0.9644 1
]
|
ALEX_PBE
|
agm001039661
|
LiErGa
|
data_[Li2Er2Ga2]
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
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.4950]
_cell_length_b [4.4950]
_cell_length_c [7.4175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [LiErGa]
_chemical_formula_sum '[Li2 Er2 Ga2]'
_cell_volume [149.8698]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.5000 0.8665 1
Er Er1 2 0.0000 0.0000 0.5000 1
Ga Ga2 2 0.0000 0.5000 0.2359 1
]
|
OQMD
|
1644549
|
Ho2CoNi
|
data_[Ho4Co2Ni2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Co 1.8800 1.3500 0.7683
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [3.9457]
_cell_length_b [7.1472]
_cell_length_c [5.5115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Ho2CoNi]
_chemical_formula_sum '[Ho4 Co2 Ni2]'
_cell_volume [155.4268]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 2 0.0000 0.0666 0.1299 1
Ho Ho1 2 0.0000 0.5761 0.3712 1
Co Co2 2 0.0000 0.2187 0.6210 1
Ni Ni3 2 0.0000 0.7128 0.8779 1
]
|
ALEX_PBE
|
agm002110624
|
NaLaTc
|
data_[Na2La2Tc2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
La 1.1000 1.9500 1.1720
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.2384]
_cell_length_b [3.2384]
_cell_length_c [15.2313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [NaLaTc]
_chemical_formula_sum '[Na2 La2 Tc2]'
_cell_volume [159.7341]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.5000 0.1008 1
La La1 2 0.0000 0.5000 0.6868 1
Tc Tc2 2 0.0000 0.5000 0.4585 1
]
|
ALEX_PBE
|
agm001766456
|
V(PS)2
|
data_[V1P2S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.4185]
_cell_length_b [4.4185]
_cell_length_c [4.3576]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [V(PS)2]
_chemical_formula_sum '[V1 P2 S2]'
_cell_volume [85.0750]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 1 0.5000 0.5000 0.5000 1
P P1 2 0.0000 0.5000 0.0000 1
S S2 1 0.0000 0.0000 0.0000 1
S S3 1 0.0000 0.0000 0.5000 1
]
|
OQMD
|
836119
|
TiCrRh
|
data_[Ti4Cr4Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Cr 1.6600 1.4000 0.9400
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.7203]
_cell_length_b [5.7203]
_cell_length_c [5.7203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [TiCrRh]
_chemical_formula_sum '[Ti4 Cr4 Rh4]'
_cell_volume [187.1811]
_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
[
Ti Ti0 4 0.2500 0.2500 0.2500 1
Cr Cr1 4 0.0000 0.0000 0.0000 1
Rh Rh2 4 0.2500 0.2500 0.7500 1
]
|
ALEX_SCAN
|
agm002141785
|
CaYAgSe3
|
data_[Ca4Y4Ag4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Y 1.2200 1.8000 1.0400
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0231]
_cell_length_b [13.2832]
_cell_length_c [10.5262]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CaYAgSe3]
_chemical_formula_sum '[Ca4 Y4 Ag4 Se12]'
_cell_volume [562.5228]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.2389 0.2500 1
Y Y1 4 0.0000 0.0000 0.0000 1
Ag Ag2 4 0.0000 0.4755 0.7500 1
Se Se3 8 0.0000 0.3537 0.5601 1
Se Se4 4 0.0000 0.0996 0.7500 1
]
|
OQMD
|
1612523
|
PrHoW2C3
|
data_[Pr2Ho2W4C6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ho 1.2300 1.7500 1.0410
W 2.3600 1.3500 0.7667
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.0909]
_cell_length_b [3.3687]
_cell_length_c [5.8243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.0554]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [PrHoW2C3]
_chemical_formula_sum '[Pr2 Ho2 W4 C6]'
_cell_volume [216.6238]
_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 2 0.3944 0.0000 0.1924 1
Ho Ho1 2 0.1116 0.5000 0.8247 1
W W2 2 0.1561 0.0000 0.3221 1
W W3 2 0.3414 0.5000 0.6747 1
C C4 2 0.0023 0.0000 0.9873 1
C C5 2 0.2461 0.5000 0.2698 1
C C6 2 0.2481 0.0000 0.7289 1
]
|
ALEX_PBE
|
agm005787449
|
PrScHg4
|
data_[Pr2Sc2Hg8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Sc 1.3600 1.6000 0.8850
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.1018]
_cell_length_b [3.8819]
_cell_length_c [8.0467]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4142]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PrScHg4]
_chemical_formula_sum '[Pr2 Sc2 Hg8]'
_cell_volume [299.3829]
_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 2 0.0000 0.0000 0.5000 1
Sc Sc1 2 0.0000 0.0000 0.0000 1
Hg Hg2 4 0.1635 0.5000 0.3042 1
Hg Hg3 4 0.1669 0.5000 0.8528 1
]
|
ALEX_PBE
|
agm004733739
|
CaPr3(SmTe2)4
|
data_[Ca3Pr9Sm12Te24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Pr 1.1300 1.8500 1.0600
Sm 1.1700 1.8500 1.2290
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.9817]
_cell_length_b [8.9817]
_cell_length_c [21.9264]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CaPr3(SmTe2)4]
_chemical_formula_sum '[Ca3 Pr9 Sm12 Te24]'
_cell_volume [1531.8492]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 3 -0.0000 -0.0000 0.0000 1
Pr Pr1 9 0.0000 0.5000 0.0000 1
Sm Sm2 9 0.0000 0.5000 0.5000 1
Sm Sm3 3 -0.0000 -0.0000 0.5000 1
Te Te4 18 0.0046 0.5023 0.7512 1
Te Te5 6 0.0000 0.0000 0.2477 1
]
|
OQMD
|
1048911
|
NiGeSO
|
data_[Ni2Ge2S2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.7673]
_cell_length_b [3.7673]
_cell_length_c [8.1153]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [NiGeSO]
_chemical_formula_sum '[Ni2 Ge2 S2 O2]'
_cell_volume [115.1776]
_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 2 0.0000 0.5000 0.2565 1
Ge Ge1 2 0.0000 0.0000 0.0000 1
S S2 2 0.0000 0.5000 0.6884 1
O O3 2 0.0000 0.5000 0.5015 1
]
|
ALEX_PBE
|
agm004226089
|
CuTeOs
|
data_[Cu2Te2Os2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [3.4417]
_cell_length_b [3.4417]
_cell_length_c [8.2459]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [CuTeOs]
_chemical_formula_sum '[Cu2 Te2 Os2]'
_cell_volume [97.6736]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.0000 0.0000 0.0067 1
Te Te1 2 0.0000 0.0000 0.3271 1
Os Os2 2 0.0000 0.0000 0.6663 1
]
|
ALEX_PBE
|
agm004581539
|
Rb2Sr2MoO6
|
data_[Rb4Sr4Mo2O12]
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
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.1850]
_cell_length_b [10.4052]
_cell_length_c [6.8419]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7566]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Rb2Sr2MoO6]
_chemical_formula_sum '[Rb4 Sr4 Mo2 O12]'
_cell_volume [423.7686]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.1651 0.5000 1
Sr Sr1 4 0.0000 0.3369 0.0000 1
Mo Mo2 2 0.0000 0.0000 0.0000 1
O O3 8 0.1845 0.1370 0.1662 1
O O4 4 0.2100 0.0000 0.8271 1
]
|
ALEX_PBE
|
agm001186837
|
PmVCo4
|
data_[Pm4V4Co16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
V 1.6300 1.3500 0.7775
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.9914]
_cell_length_b [6.9914]
_cell_length_c [6.9914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [PmVCo4]
_chemical_formula_sum '[Pm4 V4 Co16]'
_cell_volume [341.7318]
_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 0.0000 0.0000 0.0000 1
V V1 4 0.2500 0.2500 0.2500 1
Co Co2 16 0.1243 0.1243 0.6243 1
]
|
ALEX_PBE
|
agm004506458
|
Pm2Sn3GePt4
|
data_[Pm2Sn3Ge1Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Sn 1.9600 1.4500 0.8300
Ge 2.0100 1.2500 0.7700
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.5709]
_cell_length_b [4.5709]
_cell_length_c [10.4836]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Pm2Sn3GePt4]
_chemical_formula_sum '[Pm2 Sn3 Ge1 Pt4]'
_cell_volume [219.0314]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pm Pm0 2 0.0000 0.5000 0.7516 1
Sn Sn1 2 0.0000 0.5000 0.1318 1
Sn Sn2 1 0.0000 0.0000 0.5000 1
Ge Ge3 1 0.5000 0.5000 0.5000 1
Pt Pt4 2 0.0000 0.5000 0.3794 1
Pt Pt5 1 0.0000 0.0000 0.0000 1
Pt Pt6 1 0.5000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm006087690
|
Nd3DyMg6
|
data_[Nd6Dy2Mg12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Dy 1.2200 1.7500 1.1310
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.4392]
_cell_length_b [5.3338]
_cell_length_c [11.4077]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3552]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Nd3DyMg6]
_chemical_formula_sum '[Nd6 Dy2 Mg12]'
_cell_volume [553.8387]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 2 0.0374 0.7500 0.8955 1
Nd Nd1 2 0.1495 0.2500 0.7097 1
Nd Nd2 2 0.2549 0.7500 0.5064 1
Dy Dy3 2 0.4508 0.7500 0.1017 1
Mg Mg4 2 0.0622 0.2500 0.4022 1
Mg Mg5 2 0.1690 0.7500 0.2083 1
Mg Mg6 2 0.2645 0.2500 0.0144 1
Mg Mg7 2 0.3558 0.2500 0.3079 1
Mg Mg8 2 0.3636 0.7500 0.8059 1
Mg Mg9 2 0.4548 0.2500 0.6028 1
]
|
ALEX_PBE
|
agm002238714
|
ScBiAu
|
data_[Sc2Bi2Au2]
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
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [4.4934]
_cell_length_b [4.4934]
_cell_length_c [8.7699]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [ScBiAu]
_chemical_formula_sum '[Sc2 Bi2 Au2]'
_cell_volume [153.3499]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 2 0.0000 0.0000 0.0298 1
Bi Bi1 2 0.3333 0.6667 0.8079 1
Au Au2 2 0.3333 0.6667 0.1623 1
]
|
ALEX_PBE
|
agm003699110
|
La(Pr4Hg3)2
|
data_[La3Pr24Hg18]
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
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [9.3080]
_cell_length_b [9.3080]
_cell_length_c [19.6732]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [La(Pr4Hg3)2]
_chemical_formula_sum '[La3 Pr24 Hg18]'
_cell_volume [1476.1150]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 3 0.0000 0.0000 0.0000 1
Pr Pr1 18 0.0010 0.6693 0.1152 1
Pr Pr2 6 0.0000 0.0000 0.3325 1
Hg Hg3 18 0.0005 0.3366 0.0539 1
]
|
ALEX_PBE
|
agm005784539
|
Pr2Nd6Pb
|
data_[Pr8Nd24Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Nd 1.1400 1.8500 1.2765
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.1096]
_cell_length_b [6.4104]
_cell_length_c [15.8830]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8579]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Pr2Nd6Pb]
_chemical_formula_sum '[Pr8 Nd24 Pb4]'
_cell_volume [1228.5273]
_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 8 0.2274 0.3686 0.2041 1
Nd Nd1 8 0.0533 0.1809 0.3603 1
Nd Nd2 8 0.1177 0.3434 0.9647 1
Nd Nd3 8 0.1562 0.1770 0.5830 1
Pb Pb4 4 0.0000 0.3196 0.7500 1
]
|
ALEX_PBE
|
agm005664158
|
YHoBi2
|
data_[Y2Ho2Bi4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ho 1.2300 1.7500 1.0410
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [4.4719]
_cell_length_b [6.3212]
_cell_length_c [8.9435]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [YHoBi2]
_chemical_formula_sum '[Y2 Ho2 Bi4]'
_cell_volume [252.8103]
_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 0.3749 1
Ho Ho1 2 0.0000 0.5000 0.8748 1
Bi Bi2 2 0.0000 0.0000 0.3739 1
Bi Bi3 2 0.0000 0.0000 0.8764 1
]
|
ALEX_PBE
|
agm003525348
|
Tm8ScCo2
|
data_[Tm16Sc2Co4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Sc 1.3600 1.6000 0.8850
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.0889]
_cell_length_b [7.8462]
_cell_length_c [6.2846]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8770]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tm8ScCo2]
_chemical_formula_sum '[Tm16 Sc2 Co4]'
_cell_volume [596.0309]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 8 0.1506 0.2870 0.1850 1
Tm Tm1 4 0.1174 0.5000 0.7022 1
Tm Tm2 4 0.1349 0.0000 0.5830 1
Sc Sc3 2 0.0000 0.0000 0.0000 1
Co Co4 4 0.2132 0.0000 0.0017 1
]
|
MP
|
mp-1114609
|
Rb2TlSbCl6
|
data_[Rb8Tl4Sb4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Tl 1.6200 1.9000 1.3325
Sb 2.0500 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.3901]
_cell_length_b [11.3901]
_cell_length_c [11.3901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2TlSbCl6]
_chemical_formula_sum '[Rb8 Tl4 Sb4 Cl24]'
_cell_volume [1477.6790]
_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
Tl Tl1 4 0.0000 0.0000 0.5000 1
Sb Sb2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2336 1
]
|
ALEX_PBE
|
agm004359282
|
Y2SbSe
|
data_[Y4Sb2Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Sb 2.0500 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.9472]
_cell_length_b [3.9537]
_cell_length_c [14.1260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Y2SbSe]
_chemical_formula_sum '[Y4 Sb2 Se2]'
_cell_volume [220.4509]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.0000 0.0000 0.9496 1
Y Y1 2 0.0000 0.5000 0.7125 1
Sb Sb2 2 0.0000 0.0000 0.5461 1
Se Se3 2 0.0000 0.5000 0.2919 1
]
|
ALEX_PBE
|
agm003825250
|
Sc2TlCl
|
data_[Sc8Tl4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Tl 1.6200 1.9000 1.3325
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.3751]
_cell_length_b [7.3751]
_cell_length_c [7.3751]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Sc2TlCl]
_chemical_formula_sum '[Sc8 Tl4 Cl4]'
_cell_volume [401.1414]
_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 0.5000 1
Sc Sc1 4 0.2500 0.2500 0.2500 1
Tl Tl2 4 0.2500 0.2500 0.7500 1
Cl Cl3 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm002721431
|
CaMnP2
|
data_[Ca4Mn4P8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.2621]
_cell_length_b [6.2621]
_cell_length_c [6.2621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CaMnP2]
_chemical_formula_sum '[Ca4 Mn4 P8]'
_cell_volume [245.5635]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.0000 0.0000 1
Mn Mn1 4 0.0000 0.0000 0.5000 1
P P2 8 0.2500 0.2500 0.2500 1
]
|
ALEX_PBE
|
agm001723536
|
ZnNiIN2
|
data_[Zn1Ni1I1N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ni 1.9100 1.3500 0.7400
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.8476]
_cell_length_b [3.8476]
_cell_length_c [6.3687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [ZnNiIN2]
_chemical_formula_sum '[Zn1 Ni1 I1 N2]'
_cell_volume [94.2853]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 1 0.0000 0.0000 0.0000 1
Ni Ni1 1 0.5000 0.5000 0.5000 1
I I2 1 0.0000 0.0000 0.5000 1
N N3 2 0.0000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm005080885
|
ScUPaO6
|
data_[Sc2U2Pa2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
U 1.3800 1.7500 0.9913
Pa 1.5000 1.8000 1.0400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [5.5914]
_cell_length_b [5.5914]
_cell_length_c [9.5525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [ScUPaO6]
_chemical_formula_sum '[Sc2 U2 Pa2 O12]'
_cell_volume [258.6351]
_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
U U1 2 0.3333 0.6667 0.7500 1
Pa Pa2 2 0.0000 0.0000 0.0000 1
O O3 12 0.0085 0.3377 0.1318 1
]
|
ALEX_PBE
|
agm005181598
|
MgSnPtRh
|
data_[Mg2Sn2Pt2Rh2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Sn 1.9600 1.4500 0.8300
Pt 2.2800 1.3500 0.8050
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [4.2567]
_cell_length_b [4.2567]
_cell_length_c [7.2911]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [MgSnPtRh]
_chemical_formula_sum '[Mg2 Sn2 Pt2 Rh2]'
_cell_volume [132.1137]
_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 2 0.0000 0.0000 0.5000 1
Sn Sn1 2 0.0000 0.0000 0.0000 1
Rh Rh2 2 0.0000 0.5000 0.2500 1
Pt Pt3 2 0.0000 0.5000 0.7500 1
]
|
ALEX_PBE
|
agm003971046
|
AlIr2Pt
|
data_[Al2Ir4Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ir 2.2000 1.3500 0.7650
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.2561]
_cell_length_b [2.7808]
_cell_length_c [4.6860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9714]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [AlIr2Pt]
_chemical_formula_sum '[Al2 Ir4 Pt2]'
_cell_volume [117.0442]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.0000 0.0000 0.5000 1
Ir Ir1 4 0.2334 0.5000 0.7417 1
Pt Pt2 2 0.0000 0.5000 0.0000 1
]
|
OQMD
|
1497989
|
Li3Sm3Si2Sn
|
data_[Li3Sm3Si2Sn1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sm 1.1700 1.8500 1.2290
Si 1.9000 1.1000 0.5400
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.2219]
_cell_length_b [7.2219]
_cell_length_c [4.3815]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Li3Sm3Si2Sn]
_chemical_formula_sum '[Li3 Sm3 Si2 Sn1]'
_cell_volume [197.9048]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 0.0000 0.7591 0.5000 1
Sm Sm1 3 0.0000 0.4434 0.0000 1
Si Si2 2 0.3333 0.6667 0.5000 1
Sn Sn3 1 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm004713188
|
Rb4Ac3CrO8
|
data_[Rb12Ac9Cr3O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ac 1.1000 1.9500 1.2600
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.4288]
_cell_length_b [7.4288]
_cell_length_c [19.8426]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Rb4Ac3CrO8]
_chemical_formula_sum '[Rb12 Ac9 Cr3 O24]'
_cell_volume [948.3518]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 9 0.0000 0.5000 0.5000 1
Rb Rb1 3 -0.0000 -0.0000 0.5000 1
Ac Ac2 9 0.0000 0.5000 0.0000 1
Cr Cr3 3 -0.0000 -0.0000 0.0000 1
O O4 18 0.0347 0.5173 0.7252 1
O O5 6 0.0000 0.0000 0.2694 1
]
|
ALEX_PBE
|
agm001298039
|
MgZrCuPt
|
data_[Mg4Zr4Cu4Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Zr 1.3300 1.5500 0.8600
Cu 1.9000 1.3500 0.8200
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.4932]
_cell_length_b [6.4932]
_cell_length_c [6.4932]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [MgZrCuPt]
_chemical_formula_sum '[Mg4 Zr4 Cu4 Pt4]'
_cell_volume [273.7689]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.0000 0.0000 1
Zr Zr1 4 0.0000 0.0000 0.5000 1
Cu Cu2 4 0.2500 0.2500 0.2500 1
Pt Pt3 4 0.2500 0.2500 0.7500 1
]
|
ALEX_PBE
|
agm001661513
|
Sc2ZnCrH
|
data_[Sc2Zn1Cr1H1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Zn 1.6500 1.3500 0.8800
Cr 1.6600 1.4000 0.9400
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.5682]
_cell_length_b [4.5682]
_cell_length_c [3.5829]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Sc2ZnCrH]
_chemical_formula_sum '[Sc2 Zn1 Cr1 H1]'
_cell_volume [74.7680]
_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
[
Sc Sc0 2 0.0000 0.5000 0.0000 1
Zn Zn1 1 0.5000 0.5000 0.5000 1
Cr Cr2 1 0.0000 0.0000 0.5000 1
H H3 1 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm001540594
|
CrB2PtAu
|
data_[Cr1B2Pt1Au1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
B 2.0400 0.8500 0.4100
Pt 2.2800 1.3500 0.8050
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.0312]
_cell_length_b [4.0312]
_cell_length_c [5.3532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CrB2PtAu]
_chemical_formula_sum '[Cr1 B2 Pt1 Au1]'
_cell_volume [86.9909]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 1 0.5000 0.5000 0.5000 1
B B1 2 0.0000 0.5000 0.0000 1
Pt Pt2 1 0.0000 0.0000 0.0000 1
Au Au3 1 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm002946458
|
Si2Hg2Se
|
data_[Si4Hg4Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Hg 2.0000 1.5000 1.2450
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.5555]
_cell_length_b [3.5555]
_cell_length_c [16.8781]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Si2Hg2Se]
_chemical_formula_sum '[Si4 Hg4 Se2]'
_cell_volume [213.3716]
_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
[
Si Si0 4 0.0000 0.5000 0.2500 1
Hg Hg1 4 0.0000 0.0000 0.3981 1
Se Se2 2 0.0000 0.0000 0.0000 1
]
|
OQMD
|
307865
|
HfCl
|
data_[Hf1Cl1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.3210]
_cell_length_b [3.3210]
_cell_length_c [3.3210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [HfCl]
_chemical_formula_sum '[Hf1 Cl1]'
_cell_volume [36.6271]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 1 0.5000 0.5000 0.5000 1
Cl Cl1 1 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm004994498
|
TbYErTm2
|
data_[Tb4Y4Er4Tm8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Y 1.2200 1.8000 1.0400
Er 1.2400 1.7500 1.0300
Tm 1.2500 1.7500 1.0950
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [8.2718]
_cell_length_b [11.3492]
_cell_length_c [7.1515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [TbYErTm2]
_chemical_formula_sum '[Tb4 Y4 Er4 Tm8]'
_cell_volume [671.3752]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.0000 0.2814 0.7500 1
Y Y1 4 0.0000 0.2712 0.2500 1
Er Er2 4 0.0000 0.0093 0.7500 1
Tm Tm3 8 0.1902 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm005783671
|
MnHgPd5
|
data_[Mn4Hg4Pd20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Hg 2.0000 1.5000 1.2450
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.9460]
_cell_length_b [7.6676]
_cell_length_c [9.4079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.5840]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MnHgPd5]
_chemical_formula_sum '[Mn4 Hg4 Pd20]'
_cell_volume [465.9239]
_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 0.2516 0.7500 1
Hg Hg1 4 0.2500 0.2500 0.5000 1
Pd Pd2 8 0.1114 0.4380 0.1567 1
Pd Pd3 8 0.1786 0.1000 0.0396 1
Pd Pd4 4 0.0000 0.0855 0.2500 1
]
|
MP
|
mp-1202694
|
Y3Al2(Ni2H3)3
|
data_[Y12Al8Ni24H36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Al 1.6100 1.2500 0.6750
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [9.1785]
_cell_length_b [9.1785]
_cell_length_c [9.1785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Y3Al2(Ni2H3)3]
_chemical_formula_sum '[Y12 Al8 Ni24 H36]'
_cell_volume [773.2450]
_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 12 0.0000 0.0000 0.2688 1
Al Al1 8 0.2500 0.2500 0.2500 1
Ni Ni2 24 0.0000 0.3392 0.3392 1
H H3 16 0.1326 0.8674 0.8674 1
H H4 12 0.0000 0.2500 0.5000 1
H H5 6 0.0000 0.0000 0.5000 1
H H6 2 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm002876156
|
AgP2Pb
|
data_[Ag4P8Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [5.9279]
_cell_length_b [5.9279]
_cell_length_c [11.8077]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [AgP2Pb]
_chemical_formula_sum '[Ag4 P8 Pb4]'
_cell_volume [414.9208]
_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 0.0000 0.0000 0.5000 1
P P1 8 0.2210 0.2500 0.6250 1
Pb Pb2 4 0.0000 0.0000 0.0000 1
]
|
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