Database
stringclasses 6
values | Material ID
stringlengths 4
12
| Reduced Formula
stringlengths 1
25
| CIF
stringlengths 759
8.78k
|
---|---|---|---|
ALEX_PBE
|
agm006121070
|
La6Sm12Tm
|
data_[La18Sm36Tm3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Sm 1.1700 1.8500 1.2290
Tm 1.2500 1.7500 1.0950
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [16.7023]
_cell_length_b [16.7023]
_cell_length_c [8.4410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [La6Sm12Tm]
_chemical_formula_sum '[La18 Sm36 Tm3]'
_cell_volume [2039.2856]
_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 18 0.0861 0.1723 0.6485 1
Sm Sm1 18 0.0000 0.3781 0.5000 1
Sm Sm2 18 0.0931 0.5466 0.8096 1
Tm Tm3 3 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm005774613
|
CsK14Li
|
data_[Cs1K14Li1]
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
Li 0.9800 1.4500 0.9000
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [10.2246]
_cell_length_b [10.2246]
_cell_length_c [10.8847]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CsK14Li]
_chemical_formula_sum '[Cs1 K14 Li1]'
_cell_volume [1137.9235]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.5000 0.5000 0.5000 1
K K1 8 0.2305 0.2305 0.2602 1
K K2 2 0.0000 0.5000 0.0000 1
K K3 2 0.0000 0.5000 0.5000 1
K K4 1 0.0000 0.0000 0.0000 1
K K5 1 0.5000 0.5000 0.0000 1
Li Li6 1 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm005641291
|
Sm2Y4Se9
|
data_[Sm4Y8Se18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Y 1.2200 1.8000 1.0400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-3c1]
_cell_length_a [7.2668]
_cell_length_b [7.2668]
_cell_length_c [19.5925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [165]
_chemical_formula_structural [Sm2Y4Se9]
_chemical_formula_sum '[Sm4 Y8 Se18]'
_cell_volume [896.0004]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.0000 0.0000 0.1500 1
Y Y1 4 0.3333 0.6667 0.0139 1
Y Y2 4 0.3333 0.6667 0.8177 1
Se Se3 12 0.0221 0.3664 0.4165 1
Se Se4 6 0.0000 0.3113 0.7500 1
]
|
ALEX_PBE
|
agm005209436
|
ThAlRuC
|
data_[Th2Al2Ru2C2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Al 1.6100 1.2500 0.6750
Ru 2.2000 1.3000 0.6610
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.8874]
_cell_length_b [3.8874]
_cell_length_c [9.2486]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [ThAlRuC]
_chemical_formula_sum '[Th2 Al2 Ru2 C2]'
_cell_volume [139.7651]
_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 0.0000 0.5000 0.8555 1
Al Al1 2 0.0000 0.5000 0.3306 1
Ru Ru2 2 0.0000 0.0000 0.5000 1
C C3 2 0.0000 0.5000 0.1171 1
]
|
ALEX_PBE
|
agm001391176
|
PaReMoW
|
data_[Pa4Re4Mo4W4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pa 1.5000 1.8000 1.0400
Re 1.9000 1.3500 0.7125
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.6009]
_cell_length_b [6.6009]
_cell_length_c [6.6009]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [PaReMoW]
_chemical_formula_sum '[Pa4 Re4 Mo4 W4]'
_cell_volume [287.6088]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pa Pa0 4 0.0000 0.0000 0.5000 1
Re Re1 4 0.2500 0.2500 0.7500 1
Mo Mo2 4 0.2500 0.2500 0.2500 1
W W3 4 0.0000 0.0000 0.0000 1
]
|
ALEX_SCAN
|
agm004425640
|
TeP3
|
data_[Te2P6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [5.3015]
_cell_length_b [5.3015]
_cell_length_c [5.3015]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [TeP3]
_chemical_formula_sum '[Te2 P6]'
_cell_volume [149.0041]
_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
[
Te Te0 2 0.0000 0.0000 0.0000 1
P P1 6 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm004568521
|
LiPr2(NdAu2)2
|
data_[Li2Pr4Nd4Au8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Pr 1.1300 1.8500 1.0600
Nd 1.1400 1.8500 1.2765
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [7.2103]
_cell_length_b [7.2103]
_cell_length_c [8.6128]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [LiPr2(NdAu2)2]
_chemical_formula_sum '[Li2 Pr4 Nd4 Au8]'
_cell_volume [447.7709]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Pr Pr1 4 0.0000 0.5000 0.2500 1
Nd Nd2 4 0.0000 0.0000 0.3134 1
Au Au3 8 0.2427 0.2427 0.0000 1
]
|
ALEX_PBE
|
agm001930824
|
NpCuPt2
|
data_[Np3Cu3Pt6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Np 1.3600 1.7500 1.0000
Cu 1.9000 1.3500 0.8200
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.3361]
_cell_length_b [4.3361]
_cell_length_c [13.5068]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NpCuPt2]
_chemical_formula_sum '[Np3 Cu3 Pt6]'
_cell_volume [219.9319]
_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
[
Np Np0 3 -0.0000 -0.0000 0.5000 1
Cu Cu1 3 0.0000 0.0000 0.0000 1
Pt Pt2 6 0.0000 0.0000 0.2761 1
]
|
OQMD
|
1554689
|
PmSnIr4
|
data_[Pm1Sn1Ir4]
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
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.8012]
_cell_length_b [3.8012]
_cell_length_c [8.4989]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [PmSnIr4]
_chemical_formula_sum '[Pm1 Sn1 Ir4]'
_cell_volume [122.8011]
_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 1 0.0000 0.0000 0.0000 1
Sn Sn1 1 0.5000 0.5000 0.5000 1
Ir Ir2 4 0.0000 0.5000 0.2712 1
]
|
ALEX_PBE
|
agm001849660
|
AcNpSb
|
data_[Ac2Np2Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Np 1.3600 1.7500 1.0000
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [4.1312]
_cell_length_b [4.1312]
_cell_length_c [11.0905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [AcNpSb]
_chemical_formula_sum '[Ac2 Np2 Sb2]'
_cell_volume [189.2770]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ac Ac0 2 0.0000 0.0000 0.2741 1
Np Np1 2 0.0000 0.0000 0.9769 1
Sb Sb2 2 0.0000 0.0000 0.5990 1
]
|
ALEX_PBE
|
agm005766517
|
SrUBr5
|
data_[Sr4U4Br20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
U 1.3800 1.7500 0.9913
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.1757]
_cell_length_b [10.4053]
_cell_length_c [11.3294]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.6943]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SrUBr5]
_chemical_formula_sum '[Sr4 U4 Br20]'
_cell_volume [1187.1900]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0849 0.2500 1
U U1 4 0.2500 0.2500 0.0000 1
Br Br2 8 0.0982 0.3048 0.1428 1
Br Br3 8 0.2083 0.0214 0.5236 1
Br Br4 4 0.0000 0.2238 0.7500 1
]
|
ALEX_PBE
|
agm003303710
|
Pm2Sc3Tl2
|
data_[Pm4Sc6Tl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Sc 1.3600 1.6000 0.8850
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.7206]
_cell_length_b [4.5805]
_cell_length_c [7.7338]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5337]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pm2Sc3Tl2]
_chemical_formula_sum '[Pm4 Sc6 Tl4]'
_cell_volume [391.2981]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pm Pm0 4 0.1368 0.0000 0.2792 1
Sc Sc1 4 0.1226 0.5000 0.9411 1
Sc Sc2 2 0.0000 0.5000 0.5000 1
Tl Tl3 4 0.1581 0.0000 0.7185 1
]
|
ALEX_PBE
|
agm005754448
|
BaTcF5
|
data_[Ba4Tc4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Tc 1.9000 1.3500 0.7417
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.1512]
_cell_length_b [7.1004]
_cell_length_c [8.5897]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.9555]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaTcF5]
_chemical_formula_sum '[Ba4 Tc4 F20]'
_cell_volume [556.6787]
_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 0.4517 0.2500 1
Tc Tc1 4 0.0000 0.0000 0.0000 1
F F2 8 0.0138 0.2883 0.9768 1
F F3 8 0.2162 0.0221 0.6120 1
F F4 4 0.0000 0.0527 0.2500 1
]
|
OQMD
|
473347
|
Mn2HgTe
|
data_[Mn8Hg4Te4]
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
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.6528]
_cell_length_b [6.6528]
_cell_length_c [6.6528]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Mn2HgTe]
_chemical_formula_sum '[Mn8 Hg4 Te4]'
_cell_volume [294.4566]
_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 8 0.2500 0.2500 0.2500 1
Hg Hg1 4 0.0000 0.0000 0.5000 1
Te Te2 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm002125766
|
V2PW
|
data_[V4P2W2]
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
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.7900]
_cell_length_b [4.1564]
_cell_length_c [5.6659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7319]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [V2PW]
_chemical_formula_sum '[V4 P2 W2]'
_cell_volume [109.5778]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 1 0.3071 0.5000 0.3252 1
V V1 1 0.5127 0.0000 0.2007 1
V V2 1 0.8234 0.5000 0.5944 1
V V3 1 0.9799 0.0000 0.9730 1
P P4 1 0.5610 0.0000 0.6402 1
P P5 1 0.7990 0.5000 0.1681 1
W W6 1 0.0476 0.0000 0.4679 1
W W7 1 0.3750 0.5000 0.8273 1
]
|
OQMD
|
439362
|
Er2TcSb
|
data_[Er8Tc4Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Tc 1.9000 1.3500 0.7417
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.0988]
_cell_length_b [7.0988]
_cell_length_c [7.0988]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Er2TcSb]
_chemical_formula_sum '[Er8 Tc4 Sb4]'
_cell_volume [357.7235]
_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 8 0.2500 0.2500 0.2500 1
Tc Tc1 4 0.0000 0.0000 0.0000 1
Sb Sb2 4 0.0000 0.0000 0.5000 1
]
|
OQMD
|
716469
|
Li2CoAs
|
data_[Li8Co4As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.7194]
_cell_length_b [5.7194]
_cell_length_c [5.7194]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Li2CoAs]
_chemical_formula_sum '[Li8 Co4 As4]'
_cell_volume [187.0890]
_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
Li Li1 4 0.2500 0.2500 0.2500 1
Co Co2 4 0.0000 0.0000 0.0000 1
As As3 4 0.2500 0.2500 0.7500 1
]
|
ALEX_PBE
|
agm001033378
|
InPdS
|
data_[In4Pd4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Pd 2.2000 1.4000 0.8462
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.3787]
_cell_length_b [3.7549]
_cell_length_c [8.3281]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8372]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [InPdS]
_chemical_formula_sum '[In4 Pd4 S4]'
_cell_volume [280.7097]
_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
[
In In0 4 0.0479 0.0000 0.3083 1
Pd Pd1 4 0.1564 0.5000 0.5671 1
S S2 4 0.1135 0.5000 0.8420 1
]
|
ALEX_PBE
|
agm004962809
|
Na2NpInI6
|
data_[Na6Np3In3I18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Np 1.3600 1.7500 1.0000
In 1.7800 1.5500 0.9400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.1348]
_cell_length_b [8.1348]
_cell_length_c [22.7430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Na2NpInI6]
_chemical_formula_sum '[Na6 Np3 In3 I18]'
_cell_volume [1303.3782]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 0.0000 0.0000 0.4861 1
Na Na1 3 0.0000 0.0000 0.9968 1
Np Np2 3 0.0000 0.0000 0.6727 1
In In3 3 0.0000 0.0000 0.1831 1
I I4 9 0.0062 0.3493 0.4141 1
I I5 9 0.0210 0.6378 0.2524 1
]
|
ALEX_SCAN
|
agm003195615
|
LiAl2
|
data_[Li4Al8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [2.9730]
_cell_length_b [14.4788]
_cell_length_c [4.4637]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [LiAl2]
_chemical_formula_sum '[Li4 Al8]'
_cell_volume [192.1411]
_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 0.1086 0.7500 1
Al Al1 4 0.0000 0.2216 0.2500 1
Al Al2 4 0.0000 0.4448 0.7500 1
]
|
ALEX_PBE
|
agm003526979
|
Pm8IrPt2
|
data_[Pm16Ir2Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
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 [17.7910]
_cell_length_b [5.0859]
_cell_length_c [6.9302]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7934]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pm8IrPt2]
_chemical_formula_sum '[Pm16 Ir2 Pt4]'
_cell_volume [617.9215]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pm Pm0 4 0.0343 0.0000 0.7830 1
Pm Pm1 4 0.0869 0.5000 0.4339 1
Pm Pm2 4 0.1637 0.5000 0.9650 1
Pm Pm3 4 0.2039 0.0000 0.3304 1
Ir Ir4 2 0.0000 0.5000 0.0000 1
Pt Pt5 4 0.1997 0.0000 0.7395 1
]
|
ALEX_SCAN
|
agm001511535
|
KRbZr2Be
|
data_[K1Rb1Zr2Be1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
Zr 1.3300 1.5500 0.8600
Be 1.5700 1.0500 0.5900
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.8765]
_cell_length_b [4.8765]
_cell_length_c [6.7364]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [KRbZr2Be]
_chemical_formula_sum '[K1 Rb1 Zr2 Be1]'
_cell_volume [160.1963]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.0000 0.0000 0.5000 1
K K1 1 0.5000 0.5000 0.5000 1
Zr Zr2 2 0.0000 0.5000 0.0000 1
Be Be3 1 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm001223204
|
Sc2TiPd
|
data_[Sc2Ti1Pd1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Ti 1.5400 1.4000 0.8517
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.7190]
_cell_length_b [4.7190]
_cell_length_c [3.4363]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Sc2TiPd]
_chemical_formula_sum '[Sc2 Ti1 Pd1]'
_cell_volume [76.5238]
_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
Ti Ti1 1 0.0000 0.0000 0.5000 1
Pd Pd2 1 0.5000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm004715701
|
K8I4BrCl3
|
data_[K24I12Br3Cl9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
I 2.6600 1.4000 1.2733
Br 2.9600 1.1500 0.8825
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [9.6011]
_cell_length_b [9.6011]
_cell_length_c [23.8192]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K8I4BrCl3]
_chemical_formula_sum '[K24 I12 Br3 Cl9]'
_cell_volume [1901.5136]
_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 18 0.0052 0.5026 0.2581 1
K K1 6 0.0000 0.0000 0.2591 1
I I2 9 0.0000 0.5000 0.5000 1
I I3 3 -0.0000 -0.0000 0.5000 1
Br Br4 3 -0.0000 -0.0000 0.0000 1
Cl Cl5 9 0.0000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm004417210
|
CuHgSe2
|
data_[Cu1Hg1Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Hg 2.0000 1.5000 1.2450
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [3.6475]
_cell_length_b [3.8511]
_cell_length_c [6.6692]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [CuHgSe2]
_chemical_formula_sum '[Cu1 Hg1 Se2]'
_cell_volume [93.6826]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 1 0.0000 0.5000 0.0000 1
Hg Hg1 1 0.5000 0.0000 0.0000 1
Se Se2 1 0.0000 0.0000 0.5000 1
Se Se3 1 0.5000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm005550003
|
Sm2Ho2Er15
|
data_[Sm6Ho6Er45]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ho 1.2300 1.7500 1.0410
Er 1.2400 1.7500 1.0300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [11.1205]
_cell_length_b [11.1205]
_cell_length_c [17.4171]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sm2Ho2Er15]
_chemical_formula_sum '[Sm6 Ho6 Er45]'
_cell_volume [1865.3132]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 6 0.0000 0.0000 0.3261 1
Ho Ho1 6 0.0000 0.0000 0.0983 1
Er Er2 18 0.0000 0.2991 0.0000 1
Er Er3 18 0.0099 0.5049 0.1379 1
Er Er4 9 0.0000 0.5000 0.5000 1
]
|
OQMD
|
1611640
|
LaCeCu2(AsO)2
|
data_[La1Ce1Cu2As2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ce 1.1200 1.8500 1.0800
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [4.1052]
_cell_length_b [4.1052]
_cell_length_c [8.4806]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [LaCeCu2(AsO)2]
_chemical_formula_sum '[La1 Ce1 Cu2 As2 O2]'
_cell_volume [142.9211]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 1 0.5000 0.5000 0.1415 1
Ce Ce1 1 0.0000 0.0000 0.8555 1
Cu Cu2 2 0.0000 0.5000 0.5002 1
As As3 1 0.0000 0.0000 0.3456 1
As As4 1 0.5000 0.5000 0.6551 1
O O5 2 0.0000 0.5000 0.0009 1
]
|
ALEX_PBE
|
agm004625813
|
K3Ba2TaO6
|
data_[K6Ba4Ta2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ba 0.8900 2.1500 1.4900
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.4453]
_cell_length_b [11.2587]
_cell_length_c [6.5529]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1726]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K3Ba2TaO6]
_chemical_formula_sum '[K6 Ba4 Ta2 O12]'
_cell_volume [449.1398]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.1519 0.5000 1
K K1 2 0.0000 0.5000 0.5000 1
Ba Ba2 4 0.0000 0.3322 0.0000 1
Ta Ta3 2 0.0000 0.0000 0.0000 1
O O4 8 0.1930 0.1298 0.1912 1
O O5 4 0.2021 0.0000 0.8146 1
]
|
ALEX_PBE
|
agm002820561
|
CrCuGe2
|
data_[Cr4Cu4Ge8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Cu 1.9000 1.3500 0.8200
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [6.6813]
_cell_length_b [6.6813]
_cell_length_c [5.5013]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [CrCuGe2]
_chemical_formula_sum '[Cr4 Cu4 Ge8]'
_cell_volume [245.5774]
_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
[
Cr Cr0 4 0.0000 0.0000 0.5000 1
Cu Cu1 4 0.0000 0.0000 0.0000 1
Ge Ge2 8 0.2429 0.7500 0.1250 1
]
|
OQMD
|
1623384
|
LiMg(ScRh2)2
|
data_[Li1Mg1Sc2Rh4]
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
Sc 1.3600 1.6000 0.8850
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.4358]
_cell_length_b [4.4358]
_cell_length_c [6.2723]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [LiMg(ScRh2)2]
_chemical_formula_sum '[Li1 Mg1 Sc2 Rh4]'
_cell_volume [123.4163]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0000 0.0000 0.5000 1
Mg Mg1 1 0.5000 0.5000 0.0000 1
Sc Sc2 1 0.0000 0.0000 0.0000 1
Sc Sc3 1 0.5000 0.5000 0.5000 1
Rh Rh4 4 0.0000 0.5000 0.2542 1
]
|
ALEX_PBE
|
agm001339298
|
PrNdGdSn
|
data_[Pr4Nd4Gd4Sn4]
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
Gd 1.2000 1.8000 1.0750
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.8610]
_cell_length_b [7.8610]
_cell_length_c [7.8610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [PrNdGdSn]
_chemical_formula_sum '[Pr4 Nd4 Gd4 Sn4]'
_cell_volume [485.7762]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.0000 0.0000 0.0000 1
Nd Nd1 4 0.2500 0.2500 0.2500 1
Gd Gd2 4 0.0000 0.0000 0.5000 1
Sn Sn3 4 0.2500 0.2500 0.7500 1
]
|
ALEX_PBE
|
agm001611368
|
CoNi2AuN
|
data_[Co1Ni2Au1N1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Ni 1.9100 1.3500 0.7400
Au 2.5400 1.3500 1.0700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.8632]
_cell_length_b [3.8632]
_cell_length_c [3.7905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CoNi2AuN]
_chemical_formula_sum '[Co1 Ni2 Au1 N1]'
_cell_volume [56.5698]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 1 0.0000 0.0000 0.5000 1
Ni Ni1 2 0.0000 0.5000 0.0000 1
Au Au2 1 0.5000 0.5000 0.5000 1
N N3 1 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm005730142
|
Cs2PaTe6
|
data_[Cs4Pa2Te12]
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
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.6219]
_cell_length_b [9.5929]
_cell_length_c [5.2519]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.5610]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs2PaTe6]
_chemical_formula_sum '[Cs4 Pa2 Te12]'
_cell_volume [834.7729]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.1840 0.5000 0.4201 1
Pa Pa1 2 0.0000 0.0000 0.0000 1
Te Te2 8 0.1382 0.1979 0.8975 1
Te Te3 4 0.0000 0.1953 0.5000 1
]
|
OQMD
|
487418
|
NdNb2Pd
|
data_[Nd4Nb8Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Nb 1.6000 1.4500 0.8200
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.7407]
_cell_length_b [6.7407]
_cell_length_c [6.7407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NdNb2Pd]
_chemical_formula_sum '[Nd4 Nb8 Pd4]'
_cell_volume [306.2747]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0000 0.0000 0.5000 1
Nb Nb1 8 0.2500 0.2500 0.2500 1
Pd Pd2 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm001517748
|
HgAsPPt2
|
data_[Hg1As1P1Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
As 2.1800 1.1500 0.6600
P 2.1900 1.0000 0.5500
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.0585]
_cell_length_b [5.0585]
_cell_length_c [4.8854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [HgAsPPt2]
_chemical_formula_sum '[Hg1 As1 P1 Pt2]'
_cell_volume [125.0079]
_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 0.5000 0.5000 0.0000 1
As As1 1 0.5000 0.5000 0.5000 1
P P2 1 0.0000 0.0000 0.5000 1
Pt Pt3 2 0.0000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm001413314
|
SiNiPd
|
data_[Si1Ni1Pd1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.9203]
_cell_length_b [3.9203]
_cell_length_c [2.9287]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [SiNiPd]
_chemical_formula_sum '[Si1 Ni1 Pd1]'
_cell_volume [38.9813]
_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
[
Si Si0 1 0.0000 0.0000 0.0000 1
Ni Ni1 1 0.6667 0.3333 0.0000 1
Pd Pd2 1 0.3333 0.6667 0.5000 1
]
|
ALEX_PBE
|
agm001596080
|
Zr2VInHg
|
data_[Zr2V1In1Hg1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
V 1.6300 1.3500 0.7775
In 1.7800 1.5500 0.9400
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.8372]
_cell_length_b [4.8372]
_cell_length_c [5.1674]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Zr2VInHg]
_chemical_formula_sum '[Zr2 V1 In1 Hg1]'
_cell_volume [120.9099]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 2 0.0000 0.5000 0.0000 1
V V1 1 0.0000 0.0000 0.0000 1
In In2 1 0.0000 0.0000 0.5000 1
Hg Hg3 1 0.5000 0.5000 0.5000 1
]
|
ALEX_SCAN
|
agm002258516
|
CaCCl
|
data_[Ca4C4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.1224]
_cell_length_b [3.9341]
_cell_length_c [9.3708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.0602]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaCCl]
_chemical_formula_sum '[Ca4 C4 Cl4]'
_cell_volume [261.9139]
_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 0.1418 0.0000 0.1808 1
C C1 4 0.0686 0.5000 0.9610 1
Cl Cl2 4 0.1753 0.0000 0.6694 1
]
|
ALEX_PBE
|
agm004336538
|
LaFe2Br
|
data_[La2Fe4Br2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Fe 1.8300 1.4000 0.8525
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.0494]
_cell_length_b [4.0494]
_cell_length_c [10.7040]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [LaFe2Br]
_chemical_formula_sum '[La2 Fe4 Br2]'
_cell_volume [175.5171]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0000 0.0000 0.5000 1
Fe Fe1 4 0.0000 0.5000 0.2500 1
Br Br2 2 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm004937292
|
Tl2SiHgAu6
|
data_[Tl4Si2Hg2Au12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Si 1.9000 1.1000 0.5400
Hg 2.0000 1.5000 1.2450
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [6.8153]
_cell_length_b [8.7616]
_cell_length_c [7.8917]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Tl2SiHgAu6]
_chemical_formula_sum '[Tl4 Si2 Hg2 Au12]'
_cell_volume [471.2346]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.0000 0.3039 0.6673 1
Si Si1 2 0.0000 0.5000 0.2314 1
Hg Hg2 2 0.0000 0.0000 0.2866 1
Au Au3 4 0.0000 0.2650 0.0576 1
Au Au4 4 0.2085 0.0000 0.9645 1
Au Au5 4 0.2147 0.0000 0.5854 1
]
|
QE_TB
|
JQE-797065
|
TaMn2
|
data_[Ta1Mn2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Mn 1.5500 1.4000 0.6483
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [2.6992]
_cell_length_b [3.5617]
_cell_length_c [4.7812]
_cell_angle_alpha [109.7598]
_cell_angle_beta [90.0642]
_cell_angle_gamma [104.4061]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TaMn2]
_chemical_formula_sum '[Ta1 Mn2]'
_cell_volume [41.7150]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 1 0.9373 0.8972 0.0278 1
Mn Mn1 1 0.1255 0.5688 0.4524 1
Mn Mn2 1 0.4636 0.1861 0.6179 1
]
|
ALEX_PBE
|
agm001263790
|
PaGaSn
|
data_[Pa1Ga1Sn1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pa 1.5000 1.8000 1.0400
Ga 1.8100 1.3000 0.7600
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.2228]
_cell_length_b [3.2228]
_cell_length_c [7.7706]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [PaGaSn]
_chemical_formula_sum '[Pa1 Ga1 Sn1]'
_cell_volume [69.8963]
_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
[
Pa Pa0 1 0.6667 0.3333 0.3233 1
Ga Ga1 1 0.0000 0.0000 0.9954 1
Sn Sn2 1 0.3333 0.6667 0.6812 1
]
|
ALEX_PBE
|
agm005700328
|
Dy3Ga4Au7
|
data_[Dy6Ga8Au14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ga 1.8100 1.3000 0.7600
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.3615]
_cell_length_b [4.3793]
_cell_length_c [9.3626]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.8459]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Dy3Ga4Au7]
_chemical_formula_sum '[Dy6 Ga8 Au14]'
_cell_volume [557.1631]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.1811 0.5000 0.6736 1
Dy Dy1 2 0.0000 0.0000 0.0000 1
Ga Ga2 4 0.1234 0.0000 0.8389 1
Ga Ga3 4 0.1765 0.5000 0.3032 1
Au Au4 4 0.0008 0.5000 0.2670 1
Au Au5 4 0.1413 0.0000 0.4034 1
Au Au6 4 0.1873 0.5000 0.0433 1
Au Au7 2 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm004395148
|
ReAs3
|
data_[Re1As3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.0473]
_cell_length_b [3.0473]
_cell_length_c [9.2968]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [ReAs3]
_chemical_formula_sum '[Re1 As3]'
_cell_volume [74.7644]
_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
[
Re Re0 1 0.0000 0.0000 0.5000 1
As As1 2 0.3333 0.6667 0.7006 1
As As2 1 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm002416674
|
NaBe3I
|
data_[Na1Be3I1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Be 1.5700 1.0500 0.5900
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.9967]
_cell_length_b [4.9967]
_cell_length_c [4.9967]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [NaBe3I]
_chemical_formula_sum '[Na1 Be3 I1]'
_cell_volume [124.7543]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.5000 0.5000 0.5000 1
Be Be1 3 0.0000 0.0000 0.5000 1
I I2 1 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm002225528
|
Na2TbIn
|
data_[Na4Tb2In2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tb 1.1000 1.7500 0.9815
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.5429]
_cell_length_b [5.5429]
_cell_length_c [7.0136]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Na2TbIn]
_chemical_formula_sum '[Na4 Tb2 In2]'
_cell_volume [215.4863]
_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 4 0.0000 0.5000 0.2500 1
Tb Tb1 2 0.0000 0.0000 0.0000 1
In In2 2 0.0000 0.0000 0.5000 1
]
|
OQMD
|
369403
|
KOs2Rh
|
data_[K4Os8Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Os 2.2000 1.3000 0.6730
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.4190]
_cell_length_b [6.4190]
_cell_length_c [6.4190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [KOs2Rh]
_chemical_formula_sum '[K4 Os8 Rh4]'
_cell_volume [264.4904]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.5000 1
Os Os1 8 0.2500 0.2500 0.2500 1
Rh Rh2 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm002832534
|
GaTcTe2
|
data_[Ga4Tc4Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Tc 1.9000 1.3500 0.7417
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [6.3293]
_cell_length_b [6.3293]
_cell_length_c [11.9957]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [GaTcTe2]
_chemical_formula_sum '[Ga4 Tc4 Te8]'
_cell_volume [480.5449]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 4 0.0000 0.0000 0.5000 1
Tc Tc1 4 0.0000 0.0000 0.0000 1
Te Te2 8 0.2171 0.2500 0.1250 1
]
|
ALEX_PBE
|
agm001925844
|
PaGeP2
|
data_[Pa3Ge3P6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pa 1.5000 1.8000 1.0400
Ge 2.0100 1.2500 0.7700
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.3145]
_cell_length_b [3.3145]
_cell_length_c [26.0516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [PaGeP2]
_chemical_formula_sum '[Pa3 Ge3 P6]'
_cell_volume [247.8571]
_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
[
Pa Pa0 3 0.0000 0.0000 0.0000 1
Ge Ge1 3 -0.0000 -0.0000 0.5000 1
P P2 6 0.0000 0.0000 0.1063 1
]
|
ALEX_PBE
|
agm005153555
|
PmNd5Y2Tm
|
data_[Pm4Nd20Y8Tm4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Nd 1.1400 1.8500 1.2765
Y 1.2200 1.8000 1.0400
Tm 1.2500 1.7500 1.0950
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [5.6823]
_cell_length_b [20.4911]
_cell_length_c [10.7625]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [PmNd5Y2Tm]
_chemical_formula_sum '[Pm4 Nd20 Y8 Tm4]'
_cell_volume [1253.1530]
_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 0.2020 0.0086 1
Nd Nd1 4 0.0000 0.0172 0.0208 1
Nd Nd2 4 0.0000 0.2818 0.3084 1
Nd Nd3 4 0.0000 0.2960 0.7025 1
Nd Nd4 4 0.0000 0.3915 0.0241 1
Nd Nd5 4 0.0000 0.4809 0.7442 1
Y Y6 4 0.0000 0.1104 0.7376 1
Y Y7 4 0.0000 0.1163 0.3156 1
Tm Tm8 4 0.0000 0.4089 0.4622 1
]
|
ALEX_PBE
|
agm001586065
|
ScTl2SbOs
|
data_[Sc1Tl2Sb1Os1]
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
Sb 2.0500 1.4500 0.8300
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.2965]
_cell_length_b [5.2965]
_cell_length_c [5.0045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [ScTl2SbOs]
_chemical_formula_sum '[Sc1 Tl2 Sb1 Os1]'
_cell_volume [140.3878]
_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 1 0.0000 0.0000 0.5000 1
Tl Tl1 2 0.0000 0.5000 0.0000 1
Sb Sb2 1 0.5000 0.5000 0.5000 1
Os Os3 1 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm003769369
|
Ba6SrAc
|
data_[Ba6Sr1Ac1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Ac 1.1000 1.9500 1.2600
]
_symmetry_space_group_name_H-M [Pm-3]
_cell_length_a [7.8310]
_cell_length_b [7.8310]
_cell_length_c [7.8310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [200]
_chemical_formula_structural [Ba6SrAc]
_chemical_formula_sum '[Ba6 Sr1 Ac1]'
_cell_volume [480.2306]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 6 0.0000 0.2552 0.5000 1
Sr Sr1 1 0.0000 0.0000 0.0000 1
Ac Ac2 1 0.5000 0.5000 0.5000 1
]
|
OQMD
|
1474349
|
As(BrCl)3
|
data_[As1Br3Cl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Br 2.9600 1.1500 0.8825
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.7207]
_cell_length_b [5.7207]
_cell_length_c [5.7207]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [As(BrCl)3]
_chemical_formula_sum '[As1 Br3 Cl3]'
_cell_volume [187.2144]
_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
[
As As0 1 0.0000 0.0000 0.0000 1
Br Br1 3 0.0000 0.0000 0.5000 1
Cl Cl2 3 0.0000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm001602516
|
Rb2TaGaF
|
data_[Rb2Ta1Ga1F1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ta 1.5000 1.4500 0.8200
Ga 1.8100 1.3000 0.7600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [6.7534]
_cell_length_b [6.7534]
_cell_length_c [4.9929]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Rb2TaGaF]
_chemical_formula_sum '[Rb2 Ta1 Ga1 F1]'
_cell_volume [227.7152]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0000 0.5000 0.0000 1
Ta Ta1 1 0.0000 0.0000 0.0000 1
Ga Ga2 1 0.0000 0.0000 0.5000 1
F F3 1 0.5000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm003794875
|
Ni2AsIr
|
data_[Ni2As1Ir1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
As 2.1800 1.1500 0.6600
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.0774]
_cell_length_b [3.0774]
_cell_length_c [5.4393]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Ni2AsIr]
_chemical_formula_sum '[Ni2 As1 Ir1]'
_cell_volume [51.5120]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 1 0.0000 0.0000 0.0244 1
Ni Ni1 1 0.5000 0.5000 0.2454 1
As As2 1 0.0000 0.0000 0.4741 1
Ir Ir3 1 0.5000 0.5000 0.7560 1
]
|
ALEX_PBE
|
agm003513285
|
LaRe2N7
|
data_[La2Re4N14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Re 1.9000 1.3500 0.7125
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [6.3782]
_cell_length_b [9.8309]
_cell_length_c [3.8429]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [LaRe2N7]
_chemical_formula_sum '[La2 Re4 N14]'
_cell_volume [240.9605]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0000 0.0000 0.0000 1
Re Re1 4 0.0000 0.3013 0.5000 1
N N2 8 0.2040 0.1308 0.5000 1
N N3 4 0.0000 0.2772 0.0000 1
N N4 2 0.0000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm005028260
|
Dy3HoErTm
|
data_[Dy12Ho4Er4Tm4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ho 1.2300 1.7500 1.0410
Er 1.2400 1.7500 1.0300
Tm 1.2500 1.7500 1.0950
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.6998]
_cell_length_b [5.6377]
_cell_length_c [6.7873]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0491]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Dy3HoErTm]
_chemical_formula_sum '[Dy12 Ho4 Er4 Tm4]'
_cell_volume [753.8067]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.0196 0.5000 0.2491 1
Dy Dy1 4 0.1614 0.0000 0.2483 1
Dy Dy2 4 0.2192 0.0000 0.7501 1
Ho Ho3 4 0.1468 0.5000 0.5286 1
Er Er4 4 0.1470 0.5000 0.9702 1
Tm Tm5 4 0.0568 0.0000 0.7524 1
]
|
OQMD
|
1720800
|
Cs2GePdF6
|
data_[Cs4Ge2Pd2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ge 2.0100 1.2500 0.7700
Pd 2.2000 1.4000 0.8462
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [6.0139]
_cell_length_b [6.0139]
_cell_length_c [9.5445]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Cs2GePdF6]
_chemical_formula_sum '[Cs4 Ge2 Pd2 F12]'
_cell_volume [345.1920]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.5000 0.2500 1
Ge Ge1 2 0.0000 0.0000 0.5000 1
Pd Pd2 2 0.0000 0.0000 0.0000 1
F F3 8 0.2215 0.7785 0.5000 1
F F4 4 0.0000 0.0000 0.3022 1
]
|
OQMD
|
798947
|
HfScAlFe
|
data_[Hf4Sc4Al4Fe4]
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
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.3836]
_cell_length_b [6.3836]
_cell_length_c [6.3836]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [HfScAlFe]
_chemical_formula_sum '[Hf4 Sc4 Al4 Fe4]'
_cell_volume [260.1361]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 4 0.0000 0.0000 0.5000 1
Sc Sc1 4 0.2500 0.2500 0.7500 1
Al Al2 4 0.0000 0.0000 0.0000 1
Fe Fe3 4 0.2500 0.2500 0.2500 1
]
|
ALEX_PBE
|
agm004947413
|
Na2BeGeCl6
|
data_[Na6Be3Ge3Cl18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Be 1.5700 1.0500 0.5900
Ge 2.0100 1.2500 0.7700
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [6.6608]
_cell_length_b [6.6608]
_cell_length_c [20.8291]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Na2BeGeCl6]
_chemical_formula_sum '[Na6 Be3 Ge3 Cl18]'
_cell_volume [800.3012]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 0.0000 0.0000 0.0157 1
Na Na1 3 0.0000 0.0000 0.5092 1
Be Be2 3 0.0000 0.0000 0.2615 1
Ge Ge3 3 0.0000 0.0000 0.8148 1
Cl Cl4 9 0.0070 0.2939 0.2615 1
Cl Cl5 9 0.0305 0.6837 0.4247 1
]
|
ALEX_PBE
|
agm003176650
|
Ta2CoRu
|
data_[Ta2Co1Ru1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Co 1.8800 1.3500 0.7683
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [3.0378]
_cell_length_b [4.1951]
_cell_length_c [5.0621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9060]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Ta2CoRu]
_chemical_formula_sum '[Ta2 Co1 Ru1]'
_cell_volume [62.0400]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 1 0.0151 0.5000 0.9234 1
Ta Ta1 1 0.7427 0.0000 0.3402 1
Co Co2 1 0.2852 0.5000 0.4342 1
Ru Ru3 1 0.4569 0.0000 0.8022 1
]
|
OQMD
|
1472441
|
Ti4GaTe8
|
data_[Ti16Ga4Te32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Ga 1.8100 1.3000 0.7600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [11.2786]
_cell_length_b [11.2786]
_cell_length_c [11.2786]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Ti4GaTe8]
_chemical_formula_sum '[Ti16 Ga4 Te32]'
_cell_volume [1434.7067]
_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 16 0.1069 0.1069 0.3931 1
Ga Ga1 4 0.0000 0.0000 0.0000 1
Te Te2 16 0.1315 0.1315 0.6315 1
Te Te3 16 0.1368 0.1368 0.1368 1
]
|
ALEX_PBE
|
agm001434099
|
FeSiNi2Cl
|
data_[Fe1Si1Ni2Cl1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.2306]
_cell_length_b [4.2306]
_cell_length_c [4.9313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [FeSiNi2Cl]
_chemical_formula_sum '[Fe1 Si1 Ni2 Cl1]'
_cell_volume [88.2611]
_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
[
Fe Fe0 1 0.5000 0.5000 0.5000 1
Si Si1 1 0.0000 0.0000 0.0000 1
Ni Ni2 2 0.0000 0.5000 0.0000 1
Cl Cl3 1 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm004611140
|
KAc2(PbS2)3
|
data_[K2Ac4Pb6S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ac 1.1000 1.9500 1.2600
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.6311]
_cell_length_b [4.5119]
_cell_length_c [8.5103]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7906]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KAc2(PbS2)3]
_chemical_formula_sum '[K2 Ac4 Pb6 S12]'
_cell_volume [700.2963]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.5000 0.0000 1
Ac Ac1 4 0.1656 0.0000 0.3223 1
Pb Pb2 4 0.1604 0.0000 0.8525 1
Pb Pb3 2 0.0000 0.5000 0.5000 1
S S4 4 0.0062 0.0000 0.2666 1
S S5 4 0.1687 0.5000 0.5597 1
S S6 4 0.1756 0.5000 0.0822 1
]
|
ALEX_PBE
|
agm003012332
|
Sc2Rh2S
|
data_[Sc4Rh4S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Rh 2.2800 1.3500 0.7450
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [6.8758]
_cell_length_b [6.8758]
_cell_length_c [3.8093]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Sc2Rh2S]
_chemical_formula_sum '[Sc4 Rh4 S2]'
_cell_volume [180.0933]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 4 0.1681 0.3319 0.0000 1
Rh Rh1 4 0.1353 0.6353 0.5000 1
S S2 2 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm003444965
|
Ga2PdPt4
|
data_[Ga4Pd2Pt8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Pd 2.2000 1.4000 0.8462
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.5506]
_cell_length_b [3.5506]
_cell_length_c [19.2557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ga2PdPt4]
_chemical_formula_sum '[Ga4 Pd2 Pt8]'
_cell_volume [242.7543]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 4 0.0000 0.0000 0.4156 1
Pd Pd1 2 0.0000 0.0000 0.0000 1
Pt Pt2 4 0.0000 0.0000 0.1377 1
Pt Pt3 4 0.0000 0.5000 0.2500 1
]
|
ALEX_SCAN
|
agm003077110
|
HPd
|
data_[H4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [4.1659]
_cell_length_b [4.1659]
_cell_length_c [4.1659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [HPd]
_chemical_formula_sum '[H4 Pd4]'
_cell_volume [72.2973]
_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
[
Pd Pd0 4 0.0000 0.0000 0.5000 1
H H1 4 0.2500 0.2500 0.7500 1
]
|
OQMD
|
1546617
|
KRb2TiBr6
|
data_[K4Rb8Ti4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
Ti 1.5400 1.4000 0.8517
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.4046]
_cell_length_b [11.4046]
_cell_length_c [11.4046]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [KRb2TiBr6]
_chemical_formula_sum '[K4 Rb8 Ti4 Br24]'
_cell_volume [1483.3219]
_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
K K1 4 0.0000 0.0000 0.0000 1
Ti Ti2 4 0.0000 0.0000 0.5000 1
Br Br3 24 0.0000 0.0000 0.2735 1
]
|
ALEX_PBE
|
agm004523593
|
Y2Be3AlIr4
|
data_[Y2Be3Al1Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Be 1.5700 1.0500 0.5900
Al 1.6100 1.2500 0.6750
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.0653]
_cell_length_b [4.0653]
_cell_length_c [9.5376]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Y2Be3AlIr4]
_chemical_formula_sum '[Y2 Be3 Al1 Ir4]'
_cell_volume [157.6286]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.0000 0.5000 0.7674 1
Be Be1 2 0.0000 0.5000 0.1117 1
Be Be2 1 0.0000 0.0000 0.5000 1
Al Al3 1 0.5000 0.5000 0.5000 1
Ir Ir4 2 0.0000 0.5000 0.3580 1
Ir Ir5 1 0.0000 0.0000 0.0000 1
Ir Ir6 1 0.5000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm003793743
|
AsOsBr2
|
data_[As3Os3Br6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Os 2.2000 1.3000 0.6730
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.6004]
_cell_length_b [3.6004]
_cell_length_c [25.8160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [AsOsBr2]
_chemical_formula_sum '[As3 Os3 Br6]'
_cell_volume [289.8216]
_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
[
As As0 3 0.0000 0.0000 0.2290 1
Os Os1 3 0.0000 0.0000 0.5137 1
Br Br2 3 0.0000 0.0000 0.7789 1
Br Br3 3 0.0000 0.0000 0.9784 1
]
|
ALEX_PBE
|
agm005472874
|
MgCuPt4
|
data_[Mg4Cu4Pt16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 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 [7.4397]
_cell_length_b [7.4397]
_cell_length_c [7.4397]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [MgCuPt4]
_chemical_formula_sum '[Mg4 Cu4 Pt16]'
_cell_volume [411.7879]
_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
Cu Cu1 4 0.2500 0.2500 0.2500 1
Pt Pt2 16 0.1249 0.3751 0.8751 1
]
|
ALEX_SCAN
|
agm003205067
|
Zr3Hg2
|
data_[Zr24Hg16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [10.3055]
_cell_length_b [14.3602]
_cell_length_c [5.7215]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Zr3Hg2]
_chemical_formula_sum '[Zr24 Hg16]'
_cell_volume [846.7123]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 16 0.0542 0.4001 0.0868 1
Zr Zr1 8 0.0000 0.0000 0.0724 1
Hg Hg2 16 0.0300 0.3000 0.6270 1
]
|
ALEX_PBE
|
agm004245604
|
ReOs2Se
|
data_[Re2Os4Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Os 2.2000 1.3000 0.6730
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [3.9806]
_cell_length_b [2.8566]
_cell_length_c [10.5244]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [ReOs2Se]
_chemical_formula_sum '[Re2 Os4 Se2]'
_cell_volume [119.6757]
_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
[
Re Re0 2 0.0000 0.0000 0.1824 1
Os Os1 2 0.0000 0.0000 0.9251 1
Os Os2 2 0.5000 0.0000 0.5609 1
Se Se3 2 0.5000 0.0000 0.3308 1
]
|
ALEX_PBE
|
agm005154759
|
Ba2CdInTe5
|
data_[Ba8Cd4In4Te20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cd 1.6900 1.5500 1.0900
In 1.7800 1.5500 0.9400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.5752]
_cell_length_b [21.6370]
_cell_length_c [13.5585]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2CdInTe5]
_chemical_formula_sum '[Ba8 Cd4 In4 Te20]'
_cell_volume [1342.2106]
_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 0.1152 0.6792 1
Ba Ba1 4 0.0000 0.1206 0.2986 1
Cd Cd2 4 0.0000 0.2383 0.0248 1
In In3 4 0.0000 0.4304 0.4463 1
Te Te4 4 0.0000 0.0427 0.0625 1
Te Te5 4 0.0000 0.2795 0.6689 1
Te Te6 4 0.0000 0.3019 0.3849 1
Te Te7 4 0.0000 0.3673 0.9915 1
Te Te8 4 0.0000 0.4951 0.2673 1
]
|
ALEX_PBE
|
agm005816876
|
SrPPt6
|
data_[Sr3P3Pt18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
P 2.1900 1.0000 0.5500
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.0268]
_cell_length_b [6.0268]
_cell_length_c [14.9094]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [SrPPt6]
_chemical_formula_sum '[Sr3 P3 Pt18]'
_cell_volume [468.9932]
_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 -0.0000 0.5000 1
P P1 3 0.0000 0.0000 0.0000 1
Pt Pt2 18 0.0349 0.5175 0.4124 1
]
|
ALEX_PBE
|
agm004960560
|
Tb2ErNpS6
|
data_[Tb6Er3Np3S18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Er 1.2400 1.7500 1.0300
Np 1.3600 1.7500 1.0000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [6.9410]
_cell_length_b [6.9410]
_cell_length_c [18.6267]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Tb2ErNpS6]
_chemical_formula_sum '[Tb6 Er3 Np3 S18]'
_cell_volume [777.1641]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 3 0.0000 0.0000 0.4821 1
Tb Tb1 3 0.0000 0.0000 0.9848 1
Er Er2 3 0.0000 0.0000 0.6830 1
Np Np3 3 0.0000 0.0000 0.1850 1
S S4 9 0.0040 0.7052 0.5843 1
S S5 9 0.0328 0.3612 0.7502 1
]
|
ALEX_PBE
|
agm004448300
|
CaRh
|
data_[Ca8Rh8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [8.3600]
_cell_length_b [8.3600]
_cell_length_c [8.3600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [CaRh]
_chemical_formula_sum '[Ca8 Rh8]'
_cell_volume [584.2721]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.2041 0.2041 0.2041 1
Rh Rh1 8 0.1128 0.1128 0.8872 1
]
|
ALEX_PBE
|
agm004967865
|
Ac2MnAgO6
|
data_[Ac2Mn1Ag1O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Mn 1.5500 1.4000 0.6483
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [5.7899]
_cell_length_b [5.7899]
_cell_length_c [4.0653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Ac2MnAgO6]
_chemical_formula_sum '[Ac2 Mn1 Ag1 O6]'
_cell_volume [136.2776]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ac Ac0 2 0.0000 0.5000 0.1141 1
Mn Mn1 1 0.0000 0.0000 0.6451 1
Ag Ag2 1 0.5000 0.5000 0.6359 1
O O3 4 0.2330 0.2330 0.6620 1
O O4 1 0.0000 0.0000 0.1517 1
O O5 1 0.5000 0.5000 0.1376 1
]
|
ALEX_PBE
|
agm003099806
|
LaMgTl
|
data_[La2Mg2Tl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mg 1.3100 1.5000 0.8600
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1107]
_cell_length_b [6.5407]
_cell_length_c [6.5790]
_cell_angle_alpha [111.2852]
_cell_angle_beta [99.0197]
_cell_angle_gamma [112.9432]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LaMgTl]
_chemical_formula_sum '[La2 Mg2 Tl2]'
_cell_volume [176.9394]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.2959 0.6580 0.7716 1
Mg Mg1 2 0.0119 0.9433 0.2216 1
Tl Tl2 2 0.4321 0.7318 0.3064 1
]
|
ALEX_PBE
|
agm001360865
|
TbPrGaAu
|
data_[Tb4Pr4Ga4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Pr 1.1300 1.8500 1.0600
Ga 1.8100 1.3000 0.7600
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.3835]
_cell_length_b [7.3835]
_cell_length_c [7.3835]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [TbPrGaAu]
_chemical_formula_sum '[Tb4 Pr4 Ga4 Au4]'
_cell_volume [402.5181]
_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 0.2500 0.2500 0.7500 1
Pr Pr1 4 0.2500 0.2500 0.2500 1
Ga Ga2 4 0.0000 0.0000 0.0000 1
Au Au3 4 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm002456714
|
Cr3MoW
|
data_[Cr3Mo1W1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.3501]
_cell_length_b [4.3501]
_cell_length_c [4.3501]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Cr3MoW]
_chemical_formula_sum '[Cr3 Mo1 W1]'
_cell_volume [82.3167]
_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 3 0.0000 0.0000 0.5000 1
Mo Mo1 1 0.0000 0.0000 0.0000 1
W W2 1 0.5000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm004098950
|
Cr2SbSe
|
data_[Cr2Sb1Se1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Sb 2.0500 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.6756]
_cell_length_b [3.6756]
_cell_length_c [5.7813]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Cr2SbSe]
_chemical_formula_sum '[Cr2 Sb1 Se1]'
_cell_volume [78.1069]
_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 0.0000 0.0000 0.9395 1
Cr Cr1 1 0.5000 0.5000 0.2797 1
Sb Sb2 1 0.0000 0.0000 0.4251 1
Se Se3 1 0.5000 0.5000 0.8557 1
]
|
ALEX_PBE
|
agm005781266
|
SrLa14Mg
|
data_[Sr1La14Mg1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [7.4536]
_cell_length_b [7.4536]
_cell_length_c [10.5244]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [SrLa14Mg]
_chemical_formula_sum '[Sr1 La14 Mg1]'
_cell_volume [584.6962]
_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 0.5000 0.5000 0.5000 1
La La1 8 0.2408 0.2408 0.2475 1
La La2 2 0.0000 0.5000 0.0000 1
La La3 2 0.0000 0.5000 0.5000 1
La La4 1 0.0000 0.0000 0.0000 1
La La5 1 0.5000 0.5000 0.0000 1
Mg Mg6 1 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm004410586
|
TeRhSe2
|
data_[Te1Rh1Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Rh 2.2800 1.3500 0.7450
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.7966]
_cell_length_b [4.7966]
_cell_length_c [3.4202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [TeRhSe2]
_chemical_formula_sum '[Te1 Rh1 Se2]'
_cell_volume [78.6896]
_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
[
Te Te0 1 0.5000 0.5000 0.5000 1
Rh Rh1 1 0.0000 0.0000 0.5000 1
Se Se2 2 0.0000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm001828072
|
Pu3Sn
|
data_[Pu3Sn1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [2.9750]
_cell_length_b [3.3729]
_cell_length_c [9.7921]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Pu3Sn]
_chemical_formula_sum '[Pu3 Sn1]'
_cell_volume [98.2587]
_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
[
Pu Pu0 1 0.0000 0.5000 0.3036 1
Pu Pu1 1 0.5000 0.0000 0.5790 1
Pu Pu2 1 0.5000 0.5000 0.7669 1
Sn Sn3 1 0.0000 0.0000 0.0172 1
]
|
ALEX_PBE
|
agm003393489
|
Y2Te2S
|
data_[Y8Te8S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Te 2.1000 1.4000 1.2933
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.4764]
_cell_length_b [6.2269]
_cell_length_c [12.2081]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Y2Te2S]
_chemical_formula_sum '[Y8 Te8 S4]'
_cell_volume [644.3680]
_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 0.0626 0.7500 0.7329 1
Y Y1 4 0.1605 0.7500 0.0726 1
Te Te2 4 0.0464 0.2500 0.7127 1
Te Te3 4 0.1610 0.2500 0.0616 1
S S4 4 0.2076 0.2500 0.3819 1
]
|
ALEX_PBE
|
agm005792590
|
ZrZnGe2
|
data_[Zr2Zn2Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Zn 1.6500 1.3500 0.8800
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.8774]
_cell_length_b [3.8774]
_cell_length_c [9.3101]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [ZrZnGe2]
_chemical_formula_sum '[Zr2 Zn2 Ge4]'
_cell_volume [139.9689]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 2 0.0000 0.5000 0.2674 1
Zn Zn1 2 0.0000 0.0000 0.0000 1
Ge Ge2 2 0.0000 0.0000 0.5000 1
Ge Ge3 2 0.0000 0.5000 0.8015 1
]
|
ALEX_PBE
|
agm003752810
|
Th4InTc
|
data_[Th16In4Tc4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
In 1.7800 1.5500 0.9400
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.8489]
_cell_length_b [13.3042]
_cell_length_c [6.2072]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3142]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Th4InTc]
_chemical_formula_sum '[Th16 In4 Tc4]'
_cell_volume [689.6298]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Th Th0 8 0.1151 0.1780 0.5635 1
Th Th1 8 0.2178 0.4128 0.8575 1
In In2 4 0.0000 0.3842 0.2500 1
Tc Tc3 4 0.0000 0.0033 0.2500 1
]
|
ALEX_PBE
|
agm003518450
|
La2Y8Sc
|
data_[La4Y16Sc2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Y 1.2200 1.8000 1.0400
Sc 1.3600 1.6000 0.8850
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.9471]
_cell_length_b [15.9496]
_cell_length_c [5.8773]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.2303]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La2Y8Sc]
_chemical_formula_sum '[La4 Y16 Sc2]'
_cell_volume [724.6444]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0000 0.3040 0.5000 1
Y Y1 8 0.2114 0.1108 0.6583 1
Y Y2 4 0.0000 0.2049 0.0000 1
Y Y3 4 0.0924 0.5000 0.8022 1
Sc Sc4 2 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm004120525
|
YMnCr2
|
data_[Y3Mn3Cr6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.0485]
_cell_length_b [3.0485]
_cell_length_c [26.1908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [YMnCr2]
_chemical_formula_sum '[Y3 Mn3 Cr6]'
_cell_volume [210.7856]
_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
[
Y Y0 3 0.0000 0.0000 0.5000 1
Mn Mn1 3 -0.0000 -0.0000 0.0000 1
Cr Cr2 6 0.0000 0.0000 0.2653 1
]
|
QE_TB
|
JQE-110813
|
BH2
|
data_[B1H2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [2.9926]
_cell_length_b [1.7010]
_cell_length_c [3.2046]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.4218]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [BH2]
_chemical_formula_sum '[B1 H2]'
_cell_volume [14.8533]
_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 1 0.9424 0.5000 0.7886 1
H H1 1 0.4848 0.5000 0.8832 1
H H2 1 0.7542 0.5000 0.3107 1
]
|
ALEX_PBE
|
agm003387096
|
Tb2NdTm2
|
data_[Tb8Nd4Tm8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Nd 1.1400 1.8500 1.2765
Tm 1.2500 1.7500 1.0950
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.2787]
_cell_length_b [5.7175]
_cell_length_c [9.6559]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6612]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tb2NdTm2]
_chemical_formula_sum '[Tb8 Nd4 Tm8]'
_cell_volume [642.2373]
_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 0.1576 0.5000 0.5429 1
Tb Tb1 4 0.2330 0.0000 0.7678 1
Nd Nd2 4 0.0508 0.5000 0.8498 1
Tm Tm3 4 0.0537 0.0000 0.3699 1
Tm Tm4 4 0.1421 0.0000 0.0786 1
]
|
ALEX_PBE
|
agm001474603
|
CaBeZn2Ga
|
data_[Ca1Be1Zn2Ga1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Be 1.5700 1.0500 0.5900
Zn 1.6500 1.3500 0.8800
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.7007]
_cell_length_b [4.7007]
_cell_length_c [5.7062]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CaBeZn2Ga]
_chemical_formula_sum '[Ca1 Be1 Zn2 Ga1]'
_cell_volume [126.0855]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.5000 0.5000 0.5000 1
Be Be1 1 0.0000 0.0000 0.5000 1
Zn Zn2 2 0.0000 0.5000 0.0000 1
Ga Ga3 1 0.5000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm004450355
|
BeNb
|
data_[Be8Nb8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Nb 1.6000 1.4500 0.8200
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.5667]
_cell_length_b [8.5667]
_cell_length_c [4.5567]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [BeNb]
_chemical_formula_sum '[Be8 Nb8]'
_cell_volume [334.4154]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 8 0.1904 0.3096 0.0000 1
Nb Nb1 8 0.1091 0.3909 0.5000 1
]
|
ALEX_PBE
|
agm003209494
|
Zn2Cd
|
data_[Zn8Cd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.6783]
_cell_length_b [3.9923]
_cell_length_c [8.1486]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Zn2Cd]
_chemical_formula_sum '[Zn8 Cd4]'
_cell_volume [217.2553]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.1014 0.2500 0.5811 1
Zn Zn1 4 0.1085 0.2500 0.2554 1
Cd Cd2 4 0.1423 0.2500 0.9169 1
]
|
ALEX_PBE
|
agm004623054
|
Pr6GeRh2Cl3
|
data_[Pr12Ge2Rh4Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ge 2.0100 1.2500 0.7700
Rh 2.2800 1.3500 0.7450
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.3015]
_cell_length_b [12.6493]
_cell_length_c [7.7725]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3091]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr6GeRh2Cl3]
_chemical_formula_sum '[Pr12 Ge2 Rh4 Cl6]'
_cell_volume [681.5120]
_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 8 0.2438 0.8266 0.2133 1
Pr Pr1 4 0.2239 0.5000 0.2129 1
Ge Ge2 2 0.0000 0.0000 0.0000 1
Rh Rh3 4 0.0000 0.3328 0.0000 1
Cl Cl4 4 0.0000 0.1600 0.5000 1
Cl Cl5 2 0.0000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm003289502
|
Tb3Te4
|
data_[Tb6Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [6.1746]
_cell_length_b [6.1746]
_cell_length_c [12.1786]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Tb3Te4]
_chemical_formula_sum '[Tb6 Te8]'
_cell_volume [464.3105]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.0000 0.5000 0.2500 1
Tb Tb1 2 0.0000 0.0000 0.0000 1
Te Te2 4 0.0000 0.0000 0.2569 1
Te Te3 4 0.0000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm004988835
|
Ca2AcSnP
|
data_[Ca2Ac1Sn1P1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ac 1.1000 1.9500 1.2600
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [5.3620]
_cell_length_b [5.3620]
_cell_length_c [6.0010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Ca2AcSnP]
_chemical_formula_sum '[Ca2 Ac1 Sn1 P1]'
_cell_volume [172.5357]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.5000 0.9638 1
Ac Ac1 1 0.0000 0.0000 0.4997 1
Sn Sn2 1 0.5000 0.5000 0.5607 1
P P3 1 0.0000 0.0000 0.0120 1
]
|
ALEX_PBE
|
agm004771630
|
TbNd4Tm2Th
|
data_[Tb2Nd8Tm4Th2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Nd 1.1400 1.8500 1.2765
Tm 1.2500 1.7500 1.0950
Th 1.3000 1.8000 1.0800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.4007]
_cell_length_b [5.1215]
_cell_length_c [10.1874]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.6630]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TbNd4Tm2Th]
_chemical_formula_sum '[Tb2 Nd8 Tm4 Th2]'
_cell_volume [531.5774]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 2 0.0000 0.0000 0.0000 1
Nd Nd1 4 0.2484 0.5000 0.6228 1
Nd Nd2 4 0.2491 0.0000 0.8726 1
Tm Tm3 4 0.0013 0.5000 0.7474 1
Th Th4 2 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm004057556
|
Mg2ReBr
|
data_[Mg2Re1Br1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Re 1.9000 1.3500 0.7125
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [3.0574]
_cell_length_b [4.8102]
_cell_length_c [5.0926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Mg2ReBr]
_chemical_formula_sum '[Mg2 Re1 Br1]'
_cell_volume [74.8937]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.0000 0.5000 0.0000 1
Mg Mg1 1 0.5000 0.5000 0.5000 1
Re Re2 1 0.5000 0.0000 0.0000 1
Br Br3 1 0.0000 0.0000 0.5000 1
]
|
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