Database
stringclasses 6
values | Material ID
stringlengths 4
12
| Reduced Formula
stringlengths 1
25
| CIF
stringlengths 759
8.78k
|
|---|---|---|---|
ALEX_PBE
|
agm004553800
|
Nd2Sm(TlHg)2
|
data_[Nd6Sm3Tl6Hg6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Sm 1.1700 1.8500 1.2290
Tl 1.6200 1.9000 1.3325
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.0378]
_cell_length_b [5.0378]
_cell_length_c [27.3355]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Nd2Sm(TlHg)2]
_chemical_formula_sum '[Nd6 Sm3 Tl6 Hg6]'
_cell_volume [600.8180]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 6 0.0000 0.0000 0.1337 1
Sm Sm1 3 0.0000 0.0000 0.0000 1
Tl Tl2 6 0.0000 0.0000 0.2749 1
Hg Hg3 6 0.0000 0.0000 0.4300 1
]
|
ALEX_PBE
|
agm001205182
|
CdGa2Hg
|
data_[Cd1Ga2Hg1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Ga 1.8100 1.3000 0.7600
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.3791]
_cell_length_b [4.3791]
_cell_length_c [4.5584]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CdGa2Hg]
_chemical_formula_sum '[Cd1 Ga2 Hg1]'
_cell_volume [87.4152]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 1 0.5000 0.5000 0.5000 1
Ga Ga1 2 0.0000 0.5000 0.0000 1
Hg Hg2 1 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm004553840
|
DyHo2(TlHg)2
|
data_[Dy3Ho6Tl6Hg6]
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
Tl 1.6200 1.9000 1.3325
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.9830]
_cell_length_b [4.9830]
_cell_length_c [26.4323]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [DyHo2(TlHg)2]
_chemical_formula_sum '[Dy3 Ho6 Tl6 Hg6]'
_cell_volume [568.3984]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 3 0.0000 0.0000 0.0000 1
Ho Ho1 6 0.0000 0.0000 0.1325 1
Tl Tl2 6 0.0000 0.0000 0.2735 1
Hg Hg3 6 0.0000 0.0000 0.4356 1
]
|
OQMD
|
1672100
|
CeSc2In3PtAu2
|
data_[Ce2Sc4In6Pt2Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Sc 1.3600 1.6000 0.8850
In 1.7800 1.5500 0.9400
Pt 2.2800 1.3500 0.8050
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [3.8842]
_cell_length_b [13.4081]
_cell_length_c [7.6628]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [CeSc2In3PtAu2]
_chemical_formula_sum '[Ce2 Sc4 In6 Pt2 Au4]'
_cell_volume [399.0799]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 2 0.0000 0.0000 0.5966 1
Sc Sc1 4 0.0000 0.1983 0.1969 1
In In2 4 0.5000 0.1311 0.8748 1
In In3 2 0.5000 0.0000 0.2568 1
Pt Pt4 2 0.0000 0.0000 0.0087 1
Au Au5 4 0.5000 0.1750 0.4971 1
]
|
ALEX_PBE
|
agm004347754
|
Tl2TcMo
|
data_[Tl2Tc1Mo1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Tc 1.9000 1.3500 0.7417
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.7630]
_cell_length_b [4.7630]
_cell_length_c [3.3039]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Tl2TcMo]
_chemical_formula_sum '[Tl2 Tc1 Mo1]'
_cell_volume [74.9537]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 2 0.0000 0.5000 0.0000 1
Tc Tc1 1 0.0000 0.0000 0.5000 1
Mo Mo2 1 0.5000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm003905952
|
Li2SbMo
|
data_[Li4Sb2Mo2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.4438]
_cell_length_b [9.2081]
_cell_length_c [2.8271]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Li2SbMo]
_chemical_formula_sum '[Li4 Sb2 Mo2]'
_cell_volume [141.7155]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2500 0.2500 0.0000 1
Sb Sb1 2 0.0000 0.5000 0.5000 1
Mo Mo2 2 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm002136429
|
InAsSe2
|
data_[In16As16Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1078]
_cell_length_b [24.1161]
_cell_length_c [13.0083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.7936]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [InAsSe2]
_chemical_formula_sum '[In16 As16 Se32]'
_cell_volume [1753.2306]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0469 0.6734 0.2635 1
In In1 4 0.1292 0.0706 0.6244 1
In In2 4 0.1375 0.5786 0.6250 1
In In3 4 0.3188 0.6765 0.0128 1
As As4 4 0.2184 0.2055 0.9798 1
As As5 4 0.3997 0.5466 0.3687 1
As As6 4 0.4031 0.0470 0.3583 1
As As7 4 0.4164 0.2016 0.7530 1
Se Se8 4 0.0132 0.1941 0.7601 1
Se Se9 4 0.1752 0.1962 0.4937 1
Se Se10 4 0.1864 0.5554 0.1476 1
Se Se11 4 0.2021 0.0551 0.1440 1
Se Se12 4 0.3631 0.5511 0.8799 1
Se Se13 4 0.3648 0.0521 0.8845 1
Se Se14 4 0.3761 0.6966 0.5309 1
Se Se15 4 0.4492 0.2003 0.2286 1
]
|
ALEX_PBE
|
agm004990063
|
ErScS2O
|
data_[Er2Sc2S4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Sc 1.3600 1.6000 0.8850
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.7492]
_cell_length_b [3.7492]
_cell_length_c [13.2656]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [ErScS2O]
_chemical_formula_sum '[Er2 Sc2 S4 O2]'
_cell_volume [186.4678]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 2 0.0000 0.5000 0.5869 1
Sc Sc1 2 0.0000 0.5000 0.1185 1
S S2 2 0.0000 0.5000 0.2959 1
S S3 2 0.0000 0.5000 0.9102 1
O O4 2 0.0000 0.0000 0.5000 1
]
|
OQMD
|
386921
|
PuCr2Os
|
data_[Pu4Cr8Os4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
Cr 1.6600 1.4000 0.9400
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.1278]
_cell_length_b [6.1278]
_cell_length_c [6.1278]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [PuCr2Os]
_chemical_formula_sum '[Pu4 Cr8 Os4]'
_cell_volume [230.0931]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pu Pu0 4 0.0000 0.0000 0.0000 1
Cr Cr1 8 0.2500 0.2500 0.2500 1
Os Os2 4 0.0000 0.0000 0.5000 1
]
|
OQMD
|
1068252
|
NpPdNO
|
data_[Np2Pd2N2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Np 1.3600 1.7500 1.0000
Pd 2.2000 1.4000 0.8462
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [4.9488]
_cell_length_b [4.4245]
_cell_length_c [5.0561]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [NpPdNO]
_chemical_formula_sum '[Np2 Pd2 N2 O2]'
_cell_volume [110.7069]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Np Np0 2 0.2500 0.0000 0.7496 1
Pd Pd1 2 0.2500 0.5000 0.2497 1
N N2 2 0.2500 0.0000 0.2557 1
O O3 2 0.2500 0.5000 0.7488 1
]
|
ALEX_PBE
|
agm005694228
|
Sc2AlPd3
|
data_[Sc4Al2Pd6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Al 1.6100 1.2500 0.6750
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.5732]
_cell_length_b [4.5732]
_cell_length_c [11.2097]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Sc2AlPd3]
_chemical_formula_sum '[Sc4 Al2 Pd6]'
_cell_volume [203.0316]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 2 0.3333 0.6667 0.1762 1
Sc Sc1 1 0.0000 0.0000 0.0000 1
Sc Sc2 1 0.0000 0.0000 0.5000 1
Al Al3 2 0.3333 0.6667 0.6650 1
Pd Pd4 2 0.0000 0.0000 0.2562 1
Pd Pd5 2 0.3333 0.6667 0.4225 1
Pd Pd6 2 0.3333 0.6667 0.9112 1
]
|
ALEX_PBE
|
agm002825480
|
Ca2CrF
|
data_[Ca8Cr4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cr 1.6600 1.4000 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [7.1067]
_cell_length_b [7.1067]
_cell_length_c [8.4058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Ca2CrF]
_chemical_formula_sum '[Ca8 Cr4 F4]'
_cell_volume [424.5329]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.1492 0.2500 0.6250 1
Cr Cr1 4 0.0000 0.0000 0.0000 1
F F2 4 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm002771477
|
InSN2
|
data_[In3S3N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [2.8959]
_cell_length_b [2.8959]
_cell_length_c [20.5227]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [InSN2]
_chemical_formula_sum '[In3 S3 N6]'
_cell_volume [149.0451]
_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
[
In In0 3 0.0000 0.0000 0.0000 1
S S1 3 -0.0000 -0.0000 0.5000 1
N N2 6 0.0000 0.0000 0.1173 1
]
|
ALEX_PBE
|
agm001440639
|
NaInFe2Te
|
data_[Na1In1Fe2Te1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
In 1.7800 1.5500 0.9400
Fe 1.8300 1.4000 0.8525
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.9415]
_cell_length_b [4.9415]
_cell_length_c [5.4474]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [NaInFe2Te]
_chemical_formula_sum '[Na1 In1 Fe2 Te1]'
_cell_volume [133.0199]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0000 0.0000 0.5000 1
In In1 1 0.0000 0.0000 0.0000 1
Fe Fe2 2 0.0000 0.5000 0.0000 1
Te Te3 1 0.5000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm004948841
|
ZrCd(BiO3)2
|
data_[Zr3Cd3Bi6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Cd 1.6900 1.5500 1.0900
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [5.9286]
_cell_length_b [5.9286]
_cell_length_c [15.1017]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [ZrCd(BiO3)2]
_chemical_formula_sum '[Zr3 Cd3 Bi6 O18]'
_cell_volume [459.6913]
_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
[
Zr Zr0 3 0.0000 0.0000 0.9957 1
Cd Cd1 3 0.0000 0.0000 0.4877 1
Bi Bi2 3 0.0000 0.0000 0.2082 1
Bi Bi3 3 0.0000 0.0000 0.7084 1
O O4 9 0.0114 0.6081 0.2712 1
O O5 9 0.0219 0.2797 0.0996 1
]
|
ALEX_PBE
|
agm004459856
|
TcO
|
data_[Tc8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tc 1.9000 1.3500 0.7417
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [6.5034]
_cell_length_b [6.5034]
_cell_length_c [6.5034]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [TcO]
_chemical_formula_sum '[Tc8 O8]'
_cell_volume [275.0561]
_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
[
Tc Tc0 8 0.1366 0.1366 0.8634 1
O O1 8 0.1850 0.1850 0.1850 1
]
|
ALEX_SCAN
|
agm002511758
|
Li3CaBi
|
data_[Li3Ca1Bi1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ca 1.0000 1.8000 1.1400
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.2327]
_cell_length_b [5.2327]
_cell_length_c [5.2327]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Li3CaBi]
_chemical_formula_sum '[Li3 Ca1 Bi1]'
_cell_volume [143.2806]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 0.0000 0.0000 0.5000 1
Ca Ca1 1 0.5000 0.5000 0.5000 1
Bi Bi2 1 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm004949724
|
NaTm2TeO6
|
data_[Na3Tm6Te3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tm 1.2500 1.7500 1.0950
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [5.7149]
_cell_length_b [5.7149]
_cell_length_c [15.1061]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [NaTm2TeO6]
_chemical_formula_sum '[Na3 Tm6 Te3 O18]'
_cell_volume [427.2747]
_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 0.2045 1
Tm Tm1 3 0.0000 0.0000 0.4733 1
Tm Tm2 3 0.0000 0.0000 0.9844 1
Te Te3 3 0.0000 0.0000 0.6783 1
O O4 9 0.0187 0.3438 0.7430 1
O O5 9 0.0284 0.7451 0.5896 1
]
|
ALEX_PBE
|
agm002804415
|
OsPt2Br
|
data_[Os4Pt8Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Os 2.2000 1.3000 0.6730
Pt 2.2800 1.3500 0.8050
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [6.6187]
_cell_length_b [6.6187]
_cell_length_c [8.1377]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [OsPt2Br]
_chemical_formula_sum '[Os4 Pt8 Br4]'
_cell_volume [356.4903]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Os Os0 4 0.0000 0.0000 0.0000 1
Pt Pt1 8 0.2196 0.2500 0.1250 1
Br Br2 4 0.0000 0.0000 0.5000 1
]
|
QE_TB
|
JQE-251693
|
RbBe
|
data_[Rb2Be2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Be 1.5700 1.0500 0.5900
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [4.0495]
_cell_length_b [5.7268]
_cell_length_c [4.0495]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [RbBe]
_chemical_formula_sum '[Rb2 Be2]'
_cell_volume [93.9110]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0000 0.0000 0.5000 1
Be Be1 2 0.0000 0.5000 0.2700 1
]
|
ALEX_PBE
|
agm005816475
|
TbHo3Co2
|
data_[Tb4Ho12Co8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ho 1.2300 1.7500 1.0410
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.3296]
_cell_length_b [3.7372]
_cell_length_c [11.5435]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.1363]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TbHo3Co2]
_chemical_formula_sum '[Tb4 Ho12 Co8]'
_cell_volume [583.0939]
_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 0.1585 0.0000 0.2461 1
Ho Ho1 4 0.0839 0.5000 0.4423 1
Ho Ho2 4 0.0843 0.5000 0.9393 1
Ho Ho3 4 0.1589 0.0000 0.7472 1
Co Co4 4 0.2331 0.0000 0.0479 1
Co Co5 4 0.2339 0.0000 0.5490 1
]
|
ALEX_PBE
|
agm001414676
|
TmBeP
|
data_[Tm1Be1P1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Be 1.5700 1.0500 0.5900
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.6769]
_cell_length_b [3.6769]
_cell_length_c [3.9121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [TmBeP]
_chemical_formula_sum '[Tm1 Be1 P1]'
_cell_volume [45.8033]
_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
[
Tm Tm0 1 0.6667 0.3333 0.0000 1
Be Be1 1 0.3333 0.6667 0.5000 1
P P2 1 0.0000 0.0000 0.5000 1
]
|
ALEX_SCAN
|
agm002561002
|
La3RuO
|
data_[La3Ru1O1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.3302]
_cell_length_b [5.3302]
_cell_length_c [5.3302]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [La3RuO]
_chemical_formula_sum '[La3 Ru1 O1]'
_cell_volume [151.4329]
_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 3 0.0000 0.0000 0.5000 1
Ru Ru1 1 0.0000 0.0000 0.0000 1
O O2 1 0.5000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm001326533
|
PrCdInAu
|
data_[Pr4Cd4In4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Cd 1.6900 1.5500 1.0900
In 1.7800 1.5500 0.9400
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.2745]
_cell_length_b [7.2745]
_cell_length_c [7.2745]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [PrCdInAu]
_chemical_formula_sum '[Pr4 Cd4 In4 Au4]'
_cell_volume [384.9518]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.2500 0.2500 0.7500 1
Cd Cd1 4 0.0000 0.0000 0.0000 1
In In2 4 0.2500 0.2500 0.2500 1
Au Au3 4 0.0000 0.0000 0.5000 1
]
|
ALEX_SCAN
|
agm002932169
|
Ca(MgPt)2
|
data_[Ca2Mg4Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.1327]
_cell_length_b [4.1327]
_cell_length_c [11.8423]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ca(MgPt)2]
_chemical_formula_sum '[Ca2 Mg4 Pt4]'
_cell_volume [202.2572]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.0000 0.0000 1
Mg Mg1 4 0.0000 0.5000 0.2500 1
Pt Pt2 4 0.0000 0.0000 0.3913 1
]
|
OQMD
|
545767
|
GdTmBi2
|
data_[Gd4Tm4Bi8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Tm 1.2500 1.7500 1.0950
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.6901]
_cell_length_b [7.6901]
_cell_length_c [7.6901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [GdTmBi2]
_chemical_formula_sum '[Gd4 Tm4 Bi8]'
_cell_volume [454.7726]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.0000 0.0000 0.0000 1
Tm Tm1 4 0.0000 0.0000 0.5000 1
Bi Bi2 8 0.2500 0.2500 0.2500 1
]
|
ALEX_PBE
|
agm001256780
|
Rb12Pd3Au5
|
data_[Rb96Pd24Au40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Pd 2.2000 1.4000 0.8462
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [20.2500]
_cell_length_b [20.2500]
_cell_length_c [20.2500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Rb12Pd3Au5]
_chemical_formula_sum '[Rb96 Pd24 Au40]'
_cell_volume [8303.8221]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 96 0.0189 0.0759 0.6537 1
Pd Pd1 24 0.0000 0.2500 0.1250 1
Au Au2 24 0.0000 0.2500 0.3750 1
Au Au3 16 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm001153085
|
Ac2HoRh
|
data_[Ac2Ho1Rh1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Ho 1.2300 1.7500 1.0410
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.7937]
_cell_length_b [3.7937]
_cell_length_c [8.9488]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ac2HoRh]
_chemical_formula_sum '[Ac2 Ho1 Rh1]'
_cell_volume [128.7939]
_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 0.5000 0.5000 0.1968 1
Ho Ho1 1 0.0000 0.0000 0.5000 1
Rh Rh2 1 0.0000 0.0000 0.0000 1
]
|
ALEX_SCAN
|
agm003264932
|
AgHg
|
data_[Ag4Hg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.2509]
_cell_length_b [4.7814]
_cell_length_c [5.9599]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [AgHg]
_chemical_formula_sum '[Ag4 Hg4]'
_cell_volume [149.6340]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.0789 0.7500 0.3710 1
Hg Hg1 4 0.1019 0.7500 0.8743 1
]
|
ALEX_PBE
|
agm001512734
|
ZrCuBi2C
|
data_[Zr1Cu1Bi2C1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Cu 1.9000 1.3500 0.8200
Bi 2.0200 1.6000 1.0350
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.9816]
_cell_length_b [4.9816]
_cell_length_c [5.0756]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [ZrCuBi2C]
_chemical_formula_sum '[Zr1 Cu1 Bi2 C1]'
_cell_volume [125.9566]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 1 0.5000 0.5000 0.5000 1
Cu Cu1 1 0.5000 0.5000 0.0000 1
Bi Bi2 2 0.0000 0.5000 0.0000 1
C C3 1 0.0000 0.0000 0.5000 1
]
|
OQMD
|
1046091
|
CrReOs2
|
data_[Cr4Re4Os8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Re 1.9000 1.3500 0.7125
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.0781]
_cell_length_b [6.0781]
_cell_length_c [6.0781]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [CrReOs2]
_chemical_formula_sum '[Cr4 Re4 Os8]'
_cell_volume [224.5475]
_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 0.0000 1
Re Re1 4 0.2500 0.2500 0.7500 1
Os Os2 4 0.0000 0.0000 0.5000 1
Os Os3 4 0.2500 0.2500 0.2500 1
]
|
ALEX_PBE
|
agm001470357
|
SiSnMo2Pb
|
data_[Si1Sn1Mo2Pb1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Sn 1.9600 1.4500 0.8300
Mo 2.1600 1.4500 0.7750
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.1816]
_cell_length_b [5.1816]
_cell_length_c [5.0074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [SiSnMo2Pb]
_chemical_formula_sum '[Si1 Sn1 Mo2 Pb1]'
_cell_volume [134.4428]
_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 0.5000 1
Sn Sn1 1 0.0000 0.0000 0.0000 1
Mo Mo2 2 0.0000 0.5000 0.0000 1
Pb Pb3 1 0.5000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm005699953
|
Na(Sr3Cu)2
|
data_[Na4Sr24Cu8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.8286]
_cell_length_b [11.2310]
_cell_length_c [11.8179]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Na(Sr3Cu)2]
_chemical_formula_sum '[Na4 Sr24 Cu8]'
_cell_volume [1437.2518]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.5000 0.0000 1
Na Na1 2 0.0000 0.5000 0.5000 1
Sr Sr2 8 0.0000 0.2888 0.2729 1
Sr Sr3 8 0.1934 0.0000 0.3196 1
Sr Sr4 8 0.2021 0.1833 0.0000 1
Cu Cu5 4 0.0000 0.0000 0.1079 1
Cu Cu6 4 0.0000 0.1139 0.5000 1
]
|
ALEX_PBE
|
agm001193376
|
Pm5Ga
|
data_[Pm10Ga2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [4.8637]
_cell_length_b [15.3657]
_cell_length_c [4.8749]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Pm5Ga]
_chemical_formula_sum '[Pm10 Ga2]'
_cell_volume [364.3191]
_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 0.0000 0.1595 0.5000 1
Pm Pm1 4 0.0000 0.3404 0.0000 1
Pm Pm2 2 0.0000 0.5000 0.5000 1
Ga Ga3 2 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm001008413
|
PbBrN
|
data_[Pb4Br4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.0842]
_cell_length_b [4.7134]
_cell_length_c [6.5609]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5061]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PbBrN]
_chemical_formula_sum '[Pb4 Br4 N4]'
_cell_volume [323.0958]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pb Pb0 4 0.1511 0.0000 0.2674 1
Br Br1 4 0.1341 0.0000 0.7677 1
N N2 4 0.0414 0.5000 0.0826 1
]
|
ALEX_PBE
|
agm004944612
|
PrTl(BO3)2
|
data_[Pr4Tl4B8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Tl 1.6200 1.9000 1.3325
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.6457]
_cell_length_b [9.6683]
_cell_length_c [6.4983]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6709]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [PrTl(BO3)2]
_chemical_formula_sum '[Pr4 Tl4 B8 O24]'
_cell_volume [517.5573]
_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 0.3795 0.7500 1
Tl Tl1 4 0.0000 0.0817 0.2500 1
B B2 8 0.2406 0.3393 0.2530 1
O O3 8 0.1038 0.1128 0.6283 1
O O4 8 0.1215 0.4230 0.1321 1
O O5 8 0.2265 0.1959 0.2490 1
]
|
OQMD
|
355187
|
PuCuO3
|
data_[Pu1Cu1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.2288]
_cell_length_b [4.2288]
_cell_length_c [4.2288]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [PuCuO3]
_chemical_formula_sum '[Pu1 Cu1 O3]'
_cell_volume [75.6240]
_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 0.5000 0.5000 0.5000 1
Cu Cu1 1 0.0000 0.0000 0.0000 1
O O2 3 0.0000 0.5000 0.5000 1
]
|
ALEX_SCAN
|
agm005473809
|
Ir2W
|
data_[Ir2W1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ir 2.2000 1.3500 0.7650
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.3362]
_cell_length_b [4.3362]
_cell_length_c [2.7120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [Ir2W]
_chemical_formula_sum '[Ir2 W1]'
_cell_volume [44.1620]
_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
[
Ir Ir0 2 0.3333 0.6667 0.0000 1
W W1 1 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm003334832
|
Ac2Sn4Pd3
|
data_[Ac8Sn16Pd12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Sn 1.9600 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [6.4066]
_cell_length_b [16.4223]
_cell_length_c [8.3223]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ac2Sn4Pd3]
_chemical_formula_sum '[Ac8 Sn16 Pd12]'
_cell_volume [875.6049]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ac Ac0 8 0.0000 0.1119 0.9049 1
Sn Sn1 8 0.0000 0.1820 0.5139 1
Sn Sn2 8 0.2500 0.0604 0.2500 1
Pd Pd3 8 0.2500 0.2286 0.2500 1
Pd Pd4 4 0.0000 0.0000 0.5000 1
]
|
OQMD
|
1590484
|
Ca2F
|
data_[Ca16F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [9.2619]
_cell_length_b [9.2619]
_cell_length_c [9.2619]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Ca2F]
_chemical_formula_sum '[Ca16 F8]'
_cell_volume [794.5052]
_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 16 0.1250 0.1250 0.1250 1
F F1 8 0.0000 0.0000 0.5000 1
]
|
OQMD
|
1125809
|
YTa2Cd
|
data_[Y4Ta8Cd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ta 1.5000 1.4500 0.8200
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.9376]
_cell_length_b [6.9376]
_cell_length_c [6.9376]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [YTa2Cd]
_chemical_formula_sum '[Y4 Ta8 Cd4]'
_cell_volume [333.9074]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.2500 0.2500 0.7500 1
Ta Ta1 4 0.0000 0.0000 0.0000 1
Ta Ta2 4 0.2500 0.2500 0.2500 1
Cd Cd3 4 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm004502280
|
Pa2Al(Ni4P)3
|
data_[Pa6Al3Ni36P9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pa 1.5000 1.8000 1.0400
Al 1.6100 1.2500 0.6750
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.3840]
_cell_length_b [7.3840]
_cell_length_c [17.0419]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Pa2Al(Ni4P)3]
_chemical_formula_sum '[Pa6 Al3 Ni36 P9]'
_cell_volume [804.7040]
_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 6 0.0000 0.0000 0.3848 1
Al Al1 3 0.0000 0.0000 0.0000 1
Ni Ni2 18 0.0189 0.5095 0.8675 1
Ni Ni3 18 0.0194 0.5097 0.3714 1
P P4 9 0.0000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm004732116
|
Na4TmSb3Te8
|
data_[Na12Tm3Sb9Te24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tm 1.2500 1.7500 1.0950
Sb 2.0500 1.4500 0.8300
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.8650]
_cell_length_b [8.8650]
_cell_length_c [22.7360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Na4TmSb3Te8]
_chemical_formula_sum '[Na12 Tm3 Sb9 Te24]'
_cell_volume [1547.4103]
_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 9 0.0000 0.5000 0.5000 1
Na Na1 3 -0.0000 -0.0000 0.5000 1
Tm Tm2 3 -0.0000 -0.0000 0.0000 1
Sb Sb3 9 0.0000 0.5000 0.0000 1
Te Te4 18 0.0027 0.5014 0.7428 1
Te Te5 6 0.0000 0.0000 0.2561 1
]
|
ALEX_PBE
|
agm002177202
|
Eu3CdO4
|
data_[Eu3Cd1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Cd 1.6900 1.5500 1.0900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.0524]
_cell_length_b [5.0524]
_cell_length_c [5.0524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Eu3CdO4]
_chemical_formula_sum '[Eu3 Cd1 O4]'
_cell_volume [128.9725]
_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
[
Eu Eu0 3 0.0000 0.5000 0.5000 1
Cd Cd1 1 0.0000 0.0000 0.0000 1
O O2 3 0.0000 0.0000 0.5000 1
O O3 1 0.5000 0.5000 0.5000 1
]
|
OQMD
|
1610338
|
GdHICl
|
data_[Gd2H2I2Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [3.9116]
_cell_length_b [3.9116]
_cell_length_c [14.8733]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [GdHICl]
_chemical_formula_sum '[Gd2 H2 I2 Cl2]'
_cell_volume [197.0810]
_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
[
Gd Gd0 2 0.0000 0.0000 0.2409 1
H H1 2 0.3333 0.6667 0.7454 1
I I2 2 0.3333 0.6667 0.3872 1
Cl Cl3 2 0.3333 0.6667 0.1266 1
]
|
ALEX_PBE
|
agm003549367
|
K(InAu)3
|
data_[K6In18Au18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
In 1.7800 1.5500 0.9400
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [7.4976]
_cell_length_b [7.4976]
_cell_length_c [26.0429]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [K(InAu)3]
_chemical_formula_sum '[K6 In18 Au18]'
_cell_volume [1267.8377]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 6 0.0000 0.0000 0.3473 1
In In1 18 0.0486 0.4501 0.7827 1
Au Au2 18 0.0291 0.2349 0.2291 1
]
|
ALEX_SCAN
|
agm002331036
|
Y3SnC
|
data_[Y12Sn4C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Sn 1.9600 1.4500 0.8300
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.6535]
_cell_length_b [12.7997]
_cell_length_c [9.8291]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Y3SnC]
_chemical_formula_sum '[Y12 Sn4 C4]'
_cell_volume [459.6499]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 8 0.0000 0.3753 0.0377 1
Y Y1 4 0.0000 0.0381 0.2500 1
Sn Sn2 4 0.0000 0.2510 0.7500 1
C C3 4 0.0000 0.0000 0.0000 1
]
|
OQMD
|
479521
|
Th2GaSi
|
data_[Th8Ga4Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Ga 1.8100 1.3000 0.7600
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.3180]
_cell_length_b [7.3180]
_cell_length_c [7.3180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Th2GaSi]
_chemical_formula_sum '[Th8 Ga4 Si4]'
_cell_volume [391.9005]
_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 0.2500 0.2500 0.2500 1
Ga Ga1 4 0.0000 0.0000 0.5000 1
Si Si2 4 0.0000 0.0000 0.0000 1
]
|
OQMD
|
453026
|
ZrIn2Sn
|
data_[Zr4In8Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
In 1.7800 1.5500 0.9400
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.2631]
_cell_length_b [7.2631]
_cell_length_c [7.2631]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [ZrIn2Sn]
_chemical_formula_sum '[Zr4 In8 Sn4]'
_cell_volume [383.1479]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.0000 0.0000 0.0000 1
In In1 8 0.2500 0.2500 0.2500 1
Sn Sn2 4 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm003404452
|
Rb2SeN2
|
data_[Rb8Se4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.1414]
_cell_length_b [5.9033]
_cell_length_c [10.1346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8445]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Rb2SeN2]
_chemical_formula_sum '[Rb8 Se4 N8]'
_cell_volume [570.7138]
_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 0.1246 0.2544 0.6255 1
Se Se1 4 0.0000 0.2464 0.2500 1
N N2 8 0.2306 0.1721 0.0197 1
]
|
ALEX_PBE
|
agm004636356
|
Rb3La2BiSe6
|
data_[Rb6La4Bi2Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
La 1.1000 1.9500 1.1720
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.6747]
_cell_length_b [13.2910]
_cell_length_c [8.4092]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7088]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Rb3La2BiSe6]
_chemical_formula_sum '[Rb6 La4 Bi2 Se12]'
_cell_volume [817.1300]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.1658 0.5000 1
Rb Rb1 2 0.0000 0.5000 0.5000 1
La La2 4 0.0000 0.3333 0.0000 1
Bi Bi3 2 0.0000 0.0000 0.0000 1
Se Se4 8 0.2324 0.1649 0.2022 1
Se Se5 4 0.2374 0.5000 0.2019 1
]
|
ALEX_PBE
|
agm002580274
|
La3PdRu
|
data_[La3Pd1Ru1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Pd 2.2000 1.4000 0.8462
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.4258]
_cell_length_b [5.4258]
_cell_length_c [5.4258]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [La3PdRu]
_chemical_formula_sum '[La3 Pd1 Ru1]'
_cell_volume [159.7332]
_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 3 0.0000 0.0000 0.5000 1
Ru Ru1 1 0.0000 0.0000 0.0000 1
Pd Pd2 1 0.5000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm005583853
|
TbY2Tm3
|
data_[Tb4Y8Tm12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Y 1.2200 1.8000 1.0400
Tm 1.2500 1.7500 1.0950
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.2901]
_cell_length_b [7.0597]
_cell_length_c [6.1052]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0470]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TbY2Tm3]
_chemical_formula_sum '[Tb4 Y8 Tm12]'
_cell_volume [745.2185]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.0000 0.1243 0.2500 1
Y Y1 8 0.1667 0.3747 0.4160 1
Tm Tm2 8 0.1664 0.1247 0.9174 1
Tm Tm3 4 0.0000 0.3745 0.7500 1
]
|
OQMD
|
1602053
|
Tm2CoSi4Ni
|
data_[Tm4Co2Si8Ni2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [3.9350]
_cell_length_b [3.9458]
_cell_length_c [16.3210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Tm2CoSi4Ni]
_chemical_formula_sum '[Tm4 Co2 Si8 Ni2]'
_cell_volume [253.4142]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 2 0.0000 0.0000 0.6085 1
Tm Tm1 2 0.5000 0.0000 0.3936 1
Co Co2 2 0.0000 0.0000 0.8220 1
Si Si3 2 0.0000 0.0000 0.2511 1
Si Si4 2 0.0000 0.0000 0.9574 1
Si Si5 2 0.5000 0.0000 0.0396 1
Si Si6 2 0.5000 0.0000 0.7522 1
Ni Ni7 2 0.5000 0.0000 0.1757 1
]
|
ALEX_PBE
|
agm003589894
|
Ac(AgSn3)4
|
data_[Ac2Ag8Sn24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Ag 1.9300 1.6000 1.0867
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [9.7574]
_cell_length_b [9.7574]
_cell_length_c [9.7574]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [Ac(AgSn3)4]
_chemical_formula_sum '[Ac2 Ag8 Sn24]'
_cell_volume [928.9670]
_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 0.0000 1
Ag Ag1 8 0.2500 0.2500 0.2500 1
Sn Sn2 24 0.0000 0.3494 0.1563 1
]
|
ALEX_PBE
|
agm005213483
|
SmPuTeS
|
data_[Sm3Pu3Te3S3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Pu 1.2800 1.7500 0.9675
Te 2.1000 1.4000 1.2933
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.1404]
_cell_length_b [4.1404]
_cell_length_c [21.2792]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [SmPuTeS]
_chemical_formula_sum '[Sm3 Pu3 Te3 S3]'
_cell_volume [315.9147]
_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 3 0.0000 0.0000 0.0123 1
Pu Pu1 3 0.0000 0.0000 0.4871 1
Te Te2 3 0.0000 0.0000 0.2492 1
S S3 3 0.0000 0.0000 0.7513 1
]
|
ALEX_PBE
|
agm001498344
|
LaTcNi2C
|
data_[La1Tc1Ni2C1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Tc 1.9000 1.3500 0.7417
Ni 1.9100 1.3500 0.7400
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.7918]
_cell_length_b [3.7918]
_cell_length_c [5.2009]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [LaTcNi2C]
_chemical_formula_sum '[La1 Tc1 Ni2 C1]'
_cell_volume [74.7791]
_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 0.0000 0.0000 0.5000 1
Tc Tc1 1 0.5000 0.5000 0.5000 1
Ni Ni2 2 0.0000 0.5000 0.0000 1
C C3 1 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm003002772
|
Hf(NbPt)2
|
data_[Hf2Nb4Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Nb 1.6000 1.4500 0.8200
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [8.0238]
_cell_length_b [8.0238]
_cell_length_c [2.8212]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Hf(NbPt)2]
_chemical_formula_sum '[Hf2 Nb4 Pt4]'
_cell_volume [181.6295]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 2 0.0000 0.0000 0.0000 1
Nb Nb1 4 0.1213 0.3787 0.0000 1
Pt Pt2 4 0.1751 0.6751 0.5000 1
]
|
ALEX_PBE
|
agm001478215
|
BaLaPI2
|
data_[Ba1La1P1I2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
P 2.1900 1.0000 0.5500
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.6063]
_cell_length_b [5.6063]
_cell_length_c [6.0101]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [BaLaPI2]
_chemical_formula_sum '[Ba1 La1 P1 I2]'
_cell_volume [188.8988]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0000 0.0000 0.5000 1
La La1 1 0.5000 0.5000 0.5000 1
P P2 1 0.0000 0.0000 0.0000 1
I I3 2 0.0000 0.5000 0.0000 1
]
|
OQMD
|
1281930
|
Zr(CCl3)2
|
data_[Zr4C8Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.6629]
_cell_length_b [9.6629]
_cell_length_c [9.6629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Zr(CCl3)2]
_chemical_formula_sum '[Zr4 C8 Cl24]'
_cell_volume [902.2463]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.0000 0.0000 0.0000 1
C C1 8 0.2500 0.2500 0.2500 1
Cl Cl2 24 0.0000 0.0000 0.2547 1
]
|
ALEX_PBE
|
agm005878495
|
Na3YTl12
|
data_[Na3Y1Tl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Y 1.2200 1.8000 1.0400
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.8623]
_cell_length_b [4.8623]
_cell_length_c [19.2525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Na3YTl12]
_chemical_formula_sum '[Na3 Y1 Tl12]'
_cell_volume [455.1713]
_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 2 0.0000 0.0000 0.2453 1
Na Na1 1 0.0000 0.0000 0.5000 1
Y Y2 1 0.0000 0.0000 0.0000 1
Tl Tl3 4 0.0000 0.5000 0.1226 1
Tl Tl4 4 0.0000 0.5000 0.3752 1
Tl Tl5 2 0.5000 0.5000 0.2489 1
Tl Tl6 1 0.5000 0.5000 0.0000 1
Tl Tl7 1 0.5000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm006112518
|
K6Na12Cd
|
data_[K18Na36Cd3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [14.3725]
_cell_length_b [14.3725]
_cell_length_c [14.7980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [K6Na12Cd]
_chemical_formula_sum '[K18 Na36 Cd3]'
_cell_volume [2647.2550]
_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 0.0270 0.4258 0.7219 1
Na Na1 18 0.0449 0.1624 0.8196 1
Na Na2 18 0.0602 0.8862 0.3958 1
Cd Cd3 3 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm005494220
|
Zn3W
|
data_[Zn12W4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.7988]
_cell_length_b [3.7988]
_cell_length_c [16.2571]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Zn3W]
_chemical_formula_sum '[Zn12 W4]'
_cell_volume [234.6080]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.0000 0.1303 1
Zn Zn1 4 0.0000 0.5000 0.0000 1
Zn Zn2 4 0.0000 0.5000 0.2500 1
W W3 4 0.0000 0.0000 0.3842 1
]
|
ALEX_PBE
|
agm004936304
|
Ac2ErAlO6
|
data_[Ac2Er1Al1O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Er 1.2400 1.7500 1.0300
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [5.6384]
_cell_length_b [5.6384]
_cell_length_c [4.5835]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Ac2ErAlO6]
_chemical_formula_sum '[Ac2 Er1 Al1 O6]'
_cell_volume [145.7137]
_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 0.0501 1
Er Er1 1 0.0000 0.0000 0.6043 1
Al Al2 1 0.5000 0.5000 0.6050 1
O O3 4 0.2680 0.2680 0.6986 1
O O4 1 0.0000 0.0000 0.1337 1
O O5 1 0.5000 0.5000 0.2092 1
]
|
ALEX_PBE
|
agm002796206
|
B2MoI
|
data_[B8Mo4I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
Mo 2.1600 1.4500 0.7750
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [5.4622]
_cell_length_b [5.4622]
_cell_length_c [10.0260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [B2MoI]
_chemical_formula_sum '[B8 Mo4 I4]'
_cell_volume [299.1305]
_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
[
B B0 8 0.1857 0.2500 0.6250 1
Mo Mo1 4 0.0000 0.0000 0.5000 1
I I2 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm004829476
|
Pr4P2SCl
|
data_[Pr4P2S1Cl1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.2225]
_cell_length_b [4.1480]
_cell_length_c [7.3056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0442]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Pr4P2SCl]
_chemical_formula_sum '[Pr4 P2 S1 Cl1]'
_cell_volume [206.8863]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 2 0.2549 0.5000 0.2328 1
Pr Pr1 2 0.2683 0.0000 0.7742 1
P P2 1 0.0000 0.0000 0.0000 1
P P3 1 0.5000 0.5000 0.0000 1
S S4 1 0.5000 0.0000 0.5000 1
Cl Cl5 1 0.0000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm001244567
|
NaSm2Bi
|
data_[Na1Sm2Bi1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sm 1.1700 1.8500 1.2290
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.1235]
_cell_length_b [5.1235]
_cell_length_c [4.5491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [NaSm2Bi]
_chemical_formula_sum '[Na1 Sm2 Bi1]'
_cell_volume [119.4137]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0000 0.0000 0.5000 1
Sm Sm1 2 0.0000 0.5000 0.0000 1
Bi Bi2 1 0.5000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm004294279
|
MnCrCo2
|
data_[Mn2Cr2Co4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.2767]
_cell_length_b [2.4784]
_cell_length_c [4.2891]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0375]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MnCrCo2]
_chemical_formula_sum '[Mn2 Cr2 Co4]'
_cell_volume [86.6376]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.5000 0.0000 1
Cr Cr1 2 0.0000 0.0000 0.5000 1
Co Co2 4 0.2484 0.0000 0.2474 1
]
|
ALEX_PBE
|
agm001974497
|
Ca2AcTb
|
data_[Ca6Ac3Tb3]
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
Tb 1.1000 1.7500 0.9815
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.7054]
_cell_length_b [3.7054]
_cell_length_c [40.5595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca2AcTb]
_chemical_formula_sum '[Ca6 Ac3 Tb3]'
_cell_volume [482.2669]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 6 0.0000 0.0000 0.0854 1
Ac Ac1 3 -0.0000 -0.0000 0.5000 1
Tb Tb2 3 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm006041394
|
Cs3NbI6
|
data_[Cs6Nb2I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Nb 1.6000 1.4500 0.8200
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8571]
_cell_length_b [9.2742]
_cell_length_c [15.3406]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.4899]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs3NbI6]
_chemical_formula_sum '[Cs6 Nb2 I12]'
_cell_volume [1050.9085]
_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 0.2147 0.0796 0.7411 1
Cs Cs1 2 0.5000 0.0000 0.5000 1
Nb Nb2 2 0.0000 0.0000 0.0000 1
I I3 4 0.1055 0.2350 0.4482 1
I I4 4 0.2129 0.6647 0.4457 1
I I5 4 0.3112 0.0197 0.2116 1
]
|
ALEX_PBE
|
agm002216900
|
UI
|
data_[U4I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.5055]
_cell_length_b [3.7565]
_cell_length_c [10.1241]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6646]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [UI]
_chemical_formula_sum '[U4 I4]'
_cell_volume [240.4068]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 4 0.1920 0.0000 0.0689 1
I I1 4 0.1087 0.5000 0.2955 1
]
|
OQMD
|
1506526
|
LaCoAs2Pd
|
data_[La2Co2As4Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Co 1.8800 1.3500 0.7683
As 2.1800 1.1500 0.6600
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.3179]
_cell_length_b [4.3179]
_cell_length_c [9.7314]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [LaCoAs2Pd]
_chemical_formula_sum '[La2 Co2 As4 Pd2]'
_cell_volume [181.4372]
_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 0.5000 0.7581 1
Co Co1 2 0.0000 0.5000 0.1059 1
As As2 2 0.0000 0.0000 0.0000 1
As As3 2 0.0000 0.5000 0.3468 1
Pd Pd4 2 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm001458678
|
Cs2ReNiP
|
data_[Cs2Re1Ni1P1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Re 1.9000 1.3500 0.7125
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [6.7013]
_cell_length_b [6.7013]
_cell_length_c [4.5049]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Cs2ReNiP]
_chemical_formula_sum '[Cs2 Re1 Ni1 P1]'
_cell_volume [202.3017]
_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 2 0.0000 0.5000 0.0000 1
Re Re1 1 0.0000 0.0000 0.5000 1
Ni Ni2 1 0.0000 0.0000 0.0000 1
P P3 1 0.5000 0.5000 0.5000 1
]
|
OQMD
|
497183
|
RbYPb2
|
data_[Rb4Y4Pb8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Y 1.2200 1.8000 1.0400
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.0994]
_cell_length_b [8.0994]
_cell_length_c [8.0994]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [RbYPb2]
_chemical_formula_sum '[Rb4 Y4 Pb8]'
_cell_volume [531.3202]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.0000 0.5000 1
Y Y1 4 0.0000 0.0000 0.0000 1
Pb Pb2 8 0.2500 0.2500 0.2500 1
]
|
ALEX_PBE
|
agm002934059
|
Sc(PN)2
|
data_[Sc2P4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.4099]
_cell_length_b [3.4099]
_cell_length_c [11.1465]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Sc(PN)2]
_chemical_formula_sum '[Sc2 P4 N4]'
_cell_volume [129.6058]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 2 0.0000 0.0000 0.0000 1
P P1 4 0.0000 0.0000 0.3230 1
N N2 4 0.0000 0.5000 0.2500 1
]
|
ALEX_PBE
|
agm004316243
|
MgBe2Se
|
data_[Mg3Be6Se3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Be 1.5700 1.0500 0.5900
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.3485]
_cell_length_b [3.3485]
_cell_length_c [20.6633]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [MgBe2Se]
_chemical_formula_sum '[Mg3 Be6 Se3]'
_cell_volume [200.6412]
_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
[
Mg Mg0 3 -0.0000 -0.0000 0.0000 1
Be Be1 6 0.0000 0.0000 0.2314 1
Se Se2 3 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm001046734
|
TbIrPd
|
data_[Tb3Ir3Pd3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ir 2.2000 1.3500 0.7650
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.9880]
_cell_length_b [3.9880]
_cell_length_c [14.5158]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [TbIrPd]
_chemical_formula_sum '[Tb3 Ir3 Pd3]'
_cell_volume [199.9290]
_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 0.3256 1
Pd Pd1 3 0.0000 0.0000 0.1212 1
Ir Ir2 3 0.0000 0.0000 0.5386 1
]
|
ALEX_PBE
|
agm005741303
|
Tm2BiF11
|
data_[Tm8Bi4F44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Bi 2.0200 1.6000 1.0350
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [7.8622]
_cell_length_b [10.1433]
_cell_length_c [10.8708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Tm2BiF11]
_chemical_formula_sum '[Tm8 Bi4 F44]'
_cell_volume [866.9225]
_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
[
Tm Tm0 8 0.1349 0.1818 0.0000 1
Bi Bi1 4 0.0000 0.5000 0.2500 1
F F2 16 0.0952 0.3315 0.1504 1
F F3 16 0.2121 0.4353 0.3589 1
F F4 8 0.1289 0.2234 0.5000 1
F F5 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm001753641
|
InPIrO2
|
data_[In1P1Ir1O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
P 2.1900 1.0000 0.5500
Ir 2.2000 1.3500 0.7650
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.8603]
_cell_length_b [3.8603]
_cell_length_c [5.1793]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [InPIrO2]
_chemical_formula_sum '[In1 P1 Ir1 O2]'
_cell_volume [77.1790]
_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
[
In In0 1 0.5000 0.5000 0.5000 1
P P1 1 0.0000 0.0000 0.5000 1
Ir Ir2 1 0.0000 0.0000 0.0000 1
O O3 2 0.0000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm004255874
|
Tl2SiSe
|
data_[Tl2Si1Se1]
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
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.6466]
_cell_length_b [3.6466]
_cell_length_c [7.9345]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Tl2SiSe]
_chemical_formula_sum '[Tl2 Si1 Se1]'
_cell_volume [105.5123]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 1 0.0000 0.0000 0.9641 1
Tl Tl1 1 0.5000 0.5000 0.2849 1
Si Si2 1 0.5000 0.5000 0.6767 1
Se Se3 1 0.0000 0.0000 0.5743 1
]
|
OQMD
|
901329
|
KPrSb
|
data_[K4Pr4Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pr 1.1300 1.8500 1.0600
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.5132]
_cell_length_b [7.5132]
_cell_length_c [7.5132]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [KPrSb]
_chemical_formula_sum '[K4 Pr4 Sb4]'
_cell_volume [424.1074]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.0000 1
Pr Pr1 4 0.2500 0.2500 0.7500 1
Sb Sb2 4 0.2500 0.2500 0.2500 1
]
|
ALEX_PBE
|
agm002422905
|
BeBiSb3
|
data_[Be1Bi1Sb3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Bi 2.0200 1.6000 1.0350
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.0358]
_cell_length_b [5.0358]
_cell_length_c [5.0358]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [BeBiSb3]
_chemical_formula_sum '[Be1 Bi1 Sb3]'
_cell_volume [127.7025]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 1 0.0000 0.0000 0.0000 1
Bi Bi1 1 0.5000 0.5000 0.5000 1
Sb Sb2 3 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm004748995
|
K2NaClF2
|
data_[K2Na1Cl1F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.3617]
_cell_length_b [4.3617]
_cell_length_c [6.8149]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [K2NaClF2]
_chemical_formula_sum '[K2 Na1 Cl1 F2]'
_cell_volume [129.6520]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.5000 0.5000 0.2435 1
Na Na1 1 0.0000 0.0000 0.0000 1
Cl Cl2 1 0.0000 0.0000 0.5000 1
F F3 2 0.0000 0.5000 0.0000 1
]
|
OQMD
|
1461218
|
CeCrB4
|
data_[Ce1Cr1B4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Cr 1.6600 1.4000 0.9400
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [3.1244]
_cell_length_b [3.1244]
_cell_length_c [7.3778]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [CeCrB4]
_chemical_formula_sum '[Ce1 Cr1 B4]'
_cell_volume [62.3719]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 1 0.0000 0.0000 0.0000 1
Cr Cr1 1 0.0000 0.0000 0.5000 1
B B2 4 0.3333 0.6667 0.3043 1
]
|
ALEX_PBE
|
agm005987432
|
Ca4Sn3Hg
|
data_[Ca4Sn3Hg1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sn 1.9600 1.4500 0.8300
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.5117]
_cell_length_b [5.5117]
_cell_length_c [7.4939]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ca4Sn3Hg]
_chemical_formula_sum '[Ca4 Sn3 Hg1]'
_cell_volume [227.6538]
_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 4 0.0000 0.5000 0.2516 1
Sn Sn1 1 0.0000 0.0000 0.0000 1
Sn Sn2 1 0.0000 0.0000 0.5000 1
Sn Sn3 1 0.5000 0.5000 0.0000 1
Hg Hg4 1 0.5000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm005603685
|
AcIrPt
|
data_[Ac4Ir4Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Ir 2.2000 1.3500 0.7650
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [4.4309]
_cell_length_b [8.5680]
_cell_length_c [7.6995]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [AcIrPt]
_chemical_formula_sum '[Ac4 Ir4 Pt4]'
_cell_volume [292.3025]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ac Ac0 4 0.0000 0.0000 0.0000 1
Ir Ir1 4 0.0000 0.2500 0.6748 1
Pt Pt2 4 0.0000 0.2500 0.3399 1
]
|
ALEX_PBE
|
agm001162350
|
TmPu2Pa
|
data_[Tm1Pu2Pa1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Pu 1.2800 1.7500 0.9675
Pa 1.5000 1.8000 1.0400
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.3388]
_cell_length_b [3.3388]
_cell_length_c [9.2465]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [TmPu2Pa]
_chemical_formula_sum '[Tm1 Pu2 Pa1]'
_cell_volume [103.0785]
_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
[
Tm Tm0 1 0.5000 0.5000 0.5000 1
Pu Pu1 2 0.0000 0.0000 0.2262 1
Pa Pa2 1 0.5000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm005908681
|
Y3Ho4Er
|
data_[Y6Ho8Er2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ho 1.2300 1.7500 1.0410
Er 1.2400 1.7500 1.0300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [23.3758]
_cell_length_b [3.4716]
_cell_length_c [6.6204]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4138]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y3Ho4Er]
_chemical_formula_sum '[Y6 Ho8 Er2]'
_cell_volume [515.3550]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.1251 0.0000 0.3810 1
Y Y1 2 0.0000 0.0000 0.0000 1
Ho Ho2 4 0.1243 0.0000 0.8672 1
Ho Ho3 4 0.2393 0.5000 0.7424 1
Er Er4 2 0.0000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm003349907
|
Tb2(Zn2Au)3
|
data_[Tb2Zn6Au3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Zn 1.6500 1.3500 0.8800
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.7184]
_cell_length_b [7.7184]
_cell_length_c [4.1270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Tb2(Zn2Au)3]
_chemical_formula_sum '[Tb2 Zn6 Au3]'
_cell_volume [212.9245]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 2 0.3333 0.6667 0.0000 1
Zn Zn1 3 0.0000 0.2641 0.5000 1
Zn Zn2 3 0.0000 0.8085 0.0000 1
Au Au3 3 0.0000 0.5967 0.5000 1
]
|
ALEX_SCAN
|
agm003880764
|
KLaZr2
|
data_[K1La1Zr2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
La 1.1000 1.9500 1.1720
Zr 1.3300 1.5500 0.8600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.2616]
_cell_length_b [3.2616]
_cell_length_c [11.6981]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [KLaZr2]
_chemical_formula_sum '[K1 La1 Zr2]'
_cell_volume [124.4468]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0000 0.0000 0.4829 1
La La1 1 0.5000 0.5000 0.8033 1
Zr Zr2 1 0.0000 0.0000 0.0200 1
Zr Zr3 1 0.5000 0.5000 0.1938 1
]
|
ALEX_PBE
|
agm004476978
|
Cs2BaRhI6
|
data_[Cs8Ba4Rh4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ba 0.8900 2.1500 1.4900
Rh 2.2800 1.3500 0.7450
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [12.3021]
_cell_length_b [12.3021]
_cell_length_c [12.3021]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2BaRhI6]
_chemical_formula_sum '[Cs8 Ba4 Rh4 I24]'
_cell_volume [1861.8151]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Ba Ba1 4 0.0000 0.0000 0.5000 1
Rh Rh2 4 0.0000 0.0000 0.0000 1
I I3 24 0.0000 0.0000 0.2252 1
]
|
OQMD
|
906147
|
LuZrPa
|
data_[Lu4Zr4Pa4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Zr 1.3300 1.5500 0.8600
Pa 1.5000 1.8000 1.0400
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.0866]
_cell_length_b [7.0866]
_cell_length_c [7.0866]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LuZrPa]
_chemical_formula_sum '[Lu4 Zr4 Pa4]'
_cell_volume [355.8835]
_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
[
Lu Lu0 4 0.0000 0.0000 0.0000 1
Zr Zr1 4 0.2500 0.2500 0.2500 1
Pa Pa2 4 0.2500 0.2500 0.7500 1
]
|
ALEX_PBE
|
agm004624987
|
Na3Li(BiO3)2
|
data_[Na6Li2Bi4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.8652]
_cell_length_b [10.1422]
_cell_length_c [5.9145]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2265]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na3Li(BiO3)2]
_chemical_formula_sum '[Na6 Li2 Bi4 O12]'
_cell_volume [332.2092]
_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 0.1576 0.5000 1
Na Na1 2 0.0000 0.5000 0.5000 1
Li Li2 2 0.0000 0.0000 0.0000 1
Bi Bi3 4 0.0000 0.3329 0.0000 1
O O4 8 0.2466 0.1733 0.2200 1
O O5 4 0.2279 0.5000 0.2212 1
]
|
JARVIS-DFT
|
JVASP-64918
|
BeFe4Ge
|
data_[Be4Fe16Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Fe 1.8300 1.4000 0.8525
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.6149]
_cell_length_b [6.6149]
_cell_length_c [6.6149]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [BeFe4Ge]
_chemical_formula_sum '[Be4 Fe16 Ge4]'
_cell_volume [289.4412]
_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
[
Be Be0 4 0.0000 0.0000 0.0000 1
Fe Fe1 16 0.1255 0.3745 0.8745 1
Ge Ge2 4 0.2500 0.2500 0.2500 1
]
|
ALEX_PBE
|
agm003400549
|
Ca2BRh2
|
data_[Ca8B4Rh8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
B 2.0400 0.8500 0.4100
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.5178]
_cell_length_b [5.7877]
_cell_length_c [6.2293]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9394]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca2BRh2]
_chemical_formula_sum '[Ca8 B4 Rh8]'
_cell_volume [372.3116]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.1407 0.3686 0.1176 1
B B1 4 0.0000 0.0395 0.7500 1
Rh Rh2 8 0.1192 0.1169 0.5220 1
]
|
ALEX_PBE
|
agm004878123
|
FeAg(WO4)2
|
data_[Fe1Ag1W2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Ag 1.9300 1.6000 1.0867
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.7111]
_cell_length_b [5.7111]
_cell_length_c [6.4685]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [FeAg(WO4)2]
_chemical_formula_sum '[Fe1 Ag1 W2 O8]'
_cell_volume [182.7118]
_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 0.0000 0.0000 0.5000 1
Ag Ag1 1 0.0000 0.0000 0.0000 1
W W2 2 0.3333 0.6667 0.7670 1
O O3 6 0.1573 0.3146 0.6797 1
O O4 2 0.3333 0.6667 0.0413 1
]
|
ALEX_PBE
|
agm005817453
|
GaFe6Cu
|
data_[Ga2Fe12Cu2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Fe 1.8300 1.4000 0.8525
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.2424]
_cell_length_b [4.8656]
_cell_length_c [6.4223]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2676]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [GaFe6Cu]
_chemical_formula_sum '[Ga2 Fe12 Cu2]'
_cell_volume [217.2510]
_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 2 0.0000 0.5000 0.5000 1
Fe Fe1 8 0.2035 0.2617 0.2978 1
Fe Fe2 4 0.1345 0.5000 0.9275 1
Cu Cu3 2 0.0000 0.0000 0.0000 1
]
|
ALEX_SCAN
|
agm004101856
|
Be2FeAs
|
data_[Be2Fe1As1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Fe 1.8300 1.4000 0.8525
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.4826]
_cell_length_b [3.4826]
_cell_length_c [3.3035]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Be2FeAs]
_chemical_formula_sum '[Be2 Fe1 As1]'
_cell_volume [40.0656]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 2 0.0000 0.5000 0.0000 1
Fe Fe1 1 0.5000 0.5000 0.5000 1
As As2 1 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm003492529
|
Ca6Ga2O
|
data_[Ca12Ga4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8256]
_cell_length_b [7.2522]
_cell_length_c [11.9361]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.9198]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca6Ga2O]
_chemical_formula_sum '[Ca12 Ga4 O2]'
_cell_volume [490.2943]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.1635 0.6846 0.4563 1
Ca Ca1 4 0.2762 0.2101 0.4578 1
Ca Ca2 4 0.3466 0.5168 0.2609 1
Ga Ga3 4 0.2244 0.5719 0.7499 1
O O4 2 0.5000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm004669937
|
K3Mg2AgCl8
|
data_[K3Mg2Ag1Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mg 1.3100 1.5000 0.8600
Ag 1.9300 1.6000 1.0867
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [7.3768]
_cell_length_b [7.3768]
_cell_length_c [9.0354]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [K3Mg2AgCl8]
_chemical_formula_sum '[K3 Mg2 Ag1 Cl8]'
_cell_volume [425.8122]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.3333 0.6667 0.6113 1
K K1 1 0.0000 0.0000 0.0000 1
Mg Mg2 2 0.3333 0.6667 0.1957 1
Ag Ag3 1 0.0000 0.0000 0.5000 1
Cl Cl4 6 0.1672 0.3343 0.3089 1
Cl Cl5 2 0.3333 0.6667 0.9425 1
]
|
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