Database
stringclasses 6
values | Material ID
stringlengths 4
12
| Reduced Formula
stringlengths 1
25
| CIF
stringlengths 759
8.78k
|
|---|---|---|---|
ALEX_PBE
|
agm003695416
|
Pm(SmEr)6
|
data_[Pm1Sm6Er6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Sm 1.1700 1.8500 1.2290
Er 1.2400 1.7500 1.0300
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [6.6966]
_cell_length_b [6.6966]
_cell_length_c [11.3909]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [Pm(SmEr)6]
_chemical_formula_sum '[Pm1 Sm6 Er6]'
_cell_volume [442.3821]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pm Pm0 1 0.0000 0.0000 0.0000 1
Sm Sm1 2 0.0000 0.0000 0.3458 1
Sm Sm2 2 0.3333 0.6667 0.0000 1
Sm Sm3 2 0.3333 0.6667 0.5000 1
Er Er4 6 0.0000 0.5000 0.2457 1
]
|
OQMD
|
770157
|
MgCdCoBi
|
data_[Mg4Cd4Co4Bi4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cd 1.6900 1.5500 1.0900
Co 1.8800 1.3500 0.7683
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.8001]
_cell_length_b [6.8001]
_cell_length_c [6.8001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [MgCdCoBi]
_chemical_formula_sum '[Mg4 Cd4 Co4 Bi4]'
_cell_volume [314.4506]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.2500 0.2500 0.7500 1
Cd Cd1 4 0.0000 0.0000 0.5000 1
Co Co2 4 0.2500 0.2500 0.2500 1
Bi Bi3 4 0.0000 0.0000 0.0000 1
]
|
OQMD
|
783942
|
CrInAgHg
|
data_[Cr4In4Ag4Hg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
In 1.7800 1.5500 0.9400
Ag 1.9300 1.6000 1.0867
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.7933]
_cell_length_b [6.7933]
_cell_length_c [6.7933]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [CrInAgHg]
_chemical_formula_sum '[Cr4 In4 Ag4 Hg4]'
_cell_volume [313.5071]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 4 0.0000 0.0000 0.5000 1
In In1 4 0.2500 0.2500 0.2500 1
Ag Ag2 4 0.0000 0.0000 0.0000 1
Hg Hg3 4 0.2500 0.2500 0.7500 1
]
|
ALEX_PBE
|
agm002686221
|
ReIr2I
|
data_[Re4Ir8I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Ir 2.2000 1.3500 0.7650
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.5108]
_cell_length_b [6.5108]
_cell_length_c [6.5108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [ReIr2I]
_chemical_formula_sum '[Re4 Ir8 I4]'
_cell_volume [275.9930]
_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
[
Re Re0 4 0.0000 0.0000 0.5000 1
Ir Ir1 8 0.2500 0.2500 0.2500 1
I I2 4 0.0000 0.0000 0.0000 1
]
|
MP
|
mp-28557
|
Ag2PdCl4
|
data_[Ag8Pd4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Pd 2.2000 1.4000 0.8462
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [10.1058]
_cell_length_b [8.3445]
_cell_length_c [8.2476]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ag2PdCl4]
_chemical_formula_sum '[Ag8 Pd4 Cl16]'
_cell_volume [695.5032]
_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 8 0.2500 0.2212 0.2500 1
Pd Pd1 4 0.0000 0.0000 0.0000 1
Cl Cl2 8 0.0000 0.1927 0.7947 1
Cl Cl3 8 0.2302 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm004873036
|
NaMg(TlS2)2
|
data_[Na4Mg4Tl8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
Tl 1.6200 1.9000 1.3325
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fmm2]
_cell_length_a [8.5797]
_cell_length_b [9.4765]
_cell_length_c [10.8051]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [42]
_chemical_formula_structural [NaMg(TlS2)2]
_chemical_formula_sum '[Na4 Mg4 Tl8 S16]'
_cell_volume [878.5082]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.0140 1
Mg Mg1 4 0.0000 0.0000 0.5019 1
Tl Tl2 8 0.2500 0.2500 0.2605 1
S S3 8 0.0000 0.2289 0.6120 1
S S4 8 0.2345 0.0000 0.3697 1
]
|
ALEX_PBE
|
agm002800605
|
BeGaBi2
|
data_[Be4Ga4Bi8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Ga 1.8100 1.3000 0.7600
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [5.9722]
_cell_length_b [5.9722]
_cell_length_c [12.8501]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [BeGaBi2]
_chemical_formula_sum '[Be4 Ga4 Bi8]'
_cell_volume [458.3289]
_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 0.5000 1
Ga Ga1 4 0.0000 0.0000 0.0000 1
Bi Bi2 8 0.2122 0.2500 0.6250 1
]
|
ALEX_PBE
|
agm005901163
|
Li3VAu12
|
data_[Li3V1Au12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.0852]
_cell_length_b [4.0852]
_cell_length_c [16.3329]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Li3VAu12]
_chemical_formula_sum '[Li3 V1 Au12]'
_cell_volume [272.5841]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.2533 1
Li Li1 1 0.0000 0.0000 0.5000 1
V V2 1 0.0000 0.0000 0.0000 1
Au Au3 4 0.0000 0.5000 0.1266 1
Au Au4 4 0.0000 0.5000 0.3760 1
Au Au5 2 0.5000 0.5000 0.2515 1
Au Au6 1 0.5000 0.5000 0.0000 1
Au Au7 1 0.5000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm003009948
|
Rb(BaPd)2
|
data_[Rb2Ba4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ba 0.8900 2.1500 1.4900
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [9.4182]
_cell_length_b [9.4182]
_cell_length_c [3.8931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Rb(BaPd)2]
_chemical_formula_sum '[Rb2 Ba4 Pd4]'
_cell_volume [345.3318]
_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 0.0000 1
Ba Ba1 4 0.1391 0.3609 0.0000 1
Pd Pd2 4 0.1541 0.6541 0.5000 1
]
|
ALEX_PBE
|
agm004998994
|
LaTbNdEr2
|
data_[La4Tb4Nd4Er8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Tb 1.1000 1.7500 0.9815
Nd 1.1400 1.8500 1.2765
Er 1.2400 1.7500 1.0300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [8.4587]
_cell_length_b [11.5684]
_cell_length_c [7.2204]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [LaTbNdEr2]
_chemical_formula_sum '[La4 Tb4 Nd4 Er8]'
_cell_volume [706.5376]
_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 0.2181 0.7500 1
La La1 4 0.0000 0.2341 0.2500 1
Nd Nd2 4 0.0000 0.5000 0.7500 1
Er Er3 8 0.1868 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm004978281
|
Tb6PrSmY2
|
data_[Tb24Pr4Sm4Y8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Pr 1.1300 1.8500 1.0600
Sm 1.1700 1.8500 1.2290
Y 1.2200 1.8000 1.0400
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.3326]
_cell_length_b [15.0560]
_cell_length_c [9.4866]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8847]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tb6PrSmY2]
_chemical_formula_sum '[Tb24 Pr4 Sm4 Y8]'
_cell_volume [1325.9438]
_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 8 0.0647 0.1762 0.9417 1
Tb Tb1 8 0.0922 0.3858 0.1151 1
Tb Tb2 8 0.2119 0.2273 0.3192 1
Pr Pr3 4 0.0000 0.4080 0.7500 1
Sm Sm4 4 0.0000 0.0362 0.2500 1
Y Y5 8 0.2479 0.0490 0.5509 1
]
|
ALEX_PBE
|
agm001053911
|
KPmTl
|
data_[K4Pm4Tl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pm 1.1300 1.8500 1.1100
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.9904]
_cell_length_b [3.9904]
_cell_length_c [29.7919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [KPmTl]
_chemical_formula_sum '[K4 Pm4 Tl4]'
_cell_volume [474.3917]
_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 0.4267 1
Pm Pm1 4 0.0000 0.0000 0.2884 1
Tl Tl2 4 0.0000 0.0000 0.1536 1
]
|
ALEX_PBE
|
agm001339460
|
AcPrEuSn
|
data_[Ac4Pr4Eu4Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Pr 1.1300 1.8500 1.0600
Eu 1.2000 1.8500 1.1985
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [8.1290]
_cell_length_b [8.1290]
_cell_length_c [8.1290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [AcPrEuSn]
_chemical_formula_sum '[Ac4 Pr4 Eu4 Sn4]'
_cell_volume [537.1769]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ac Ac0 4 0.2500 0.2500 0.2500 1
Pr Pr1 4 0.0000 0.0000 0.0000 1
Eu Eu2 4 0.0000 0.0000 0.5000 1
Sn Sn3 4 0.2500 0.2500 0.7500 1
]
|
ALEX_SCAN
|
agm002382702
|
InCu2Si
|
data_[In2Cu4Si2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.0113]
_cell_length_b [4.9077]
_cell_length_c [6.3207]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8618]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [InCu2Si]
_chemical_formula_sum '[In2 Cu4 Si2]'
_cell_volume [122.9444]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 2 0.2451 0.2500 0.9108 1
Cu Cu1 4 0.3099 0.0032 0.3053 1
Si Si2 2 0.1636 0.7500 0.6030 1
]
|
ALEX_PBE
|
agm004837032
|
La4PAuCl2
|
data_[La4P1Au1Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
P 2.1900 1.0000 0.5500
Au 2.5400 1.3500 1.0700
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.2332]
_cell_length_b [4.2851]
_cell_length_c [7.5733]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8515]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [La4PAuCl2]
_chemical_formula_sum '[La4 P1 Au1 Cl2]'
_cell_volume [220.7858]
_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 2 0.2394 0.5000 0.2335 1
La La1 2 0.2441 0.0000 0.7591 1
P P2 1 0.0000 0.0000 0.0000 1
Au Au3 1 0.0000 0.5000 0.5000 1
Cl Cl4 1 0.5000 0.0000 0.5000 1
Cl Cl5 1 0.5000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm006067350
|
Sr2HoAu4
|
data_[Sr4Ho2Au8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ho 1.2300 1.7500 1.0410
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.3273]
_cell_length_b [5.3273]
_cell_length_c [13.7359]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Sr2HoAu4]
_chemical_formula_sum '[Sr4 Ho2 Au8]'
_cell_volume [389.8224]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.2761 1
Ho Ho1 2 0.0000 0.0000 0.0000 1
Au Au2 8 0.0000 0.5000 0.1045 1
]
|
OQMD
|
533795
|
Tb2SiGe
|
data_[Tb8Si4Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Si 1.9000 1.1000 0.5400
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.1405]
_cell_length_b [7.1405]
_cell_length_c [7.1405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Tb2SiGe]
_chemical_formula_sum '[Tb8 Si4 Ge4]'
_cell_volume [364.0641]
_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 8 0.2500 0.2500 0.2500 1
Si Si1 4 0.0000 0.0000 0.0000 1
Ge Ge2 4 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm001427343
|
TaInRe2Ru
|
data_[Ta1In1Re2Ru1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
In 1.7800 1.5500 0.9400
Re 1.9000 1.3500 0.7125
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.7257]
_cell_length_b [4.7257]
_cell_length_c [4.8584]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [TaInRe2Ru]
_chemical_formula_sum '[Ta1 In1 Re2 Ru1]'
_cell_volume [108.4973]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 1 0.0000 0.0000 0.5000 1
In In1 1 0.0000 0.0000 0.0000 1
Re Re2 2 0.0000 0.5000 0.0000 1
Ru Ru3 1 0.5000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm002456207
|
Cr3GaCu
|
data_[Cr3Ga1Cu1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Ga 1.8100 1.3000 0.7600
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.6023]
_cell_length_b [4.6023]
_cell_length_c [4.6023]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Cr3GaCu]
_chemical_formula_sum '[Cr3 Ga1 Cu1]'
_cell_volume [97.4836]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 3 0.0000 0.0000 0.5000 1
Ga Ga1 1 0.5000 0.5000 0.5000 1
Cu Cu2 1 0.0000 0.0000 0.0000 1
]
|
OQMD
|
517707
|
TbNp2Cu
|
data_[Tb4Np8Cu4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Np 1.3600 1.7500 1.0000
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.0882]
_cell_length_b [7.0882]
_cell_length_c [7.0882]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [TbNp2Cu]
_chemical_formula_sum '[Tb4 Np8 Cu4]'
_cell_volume [356.1282]
_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 0.0000 0.0000 1
Np Np1 8 0.2500 0.2500 0.2500 1
Cu Cu2 4 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm001398400
|
BaBiSbPb
|
data_[Ba4Bi4Sb4Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Bi 2.0200 1.6000 1.0350
Sb 2.0500 1.4500 0.8300
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [8.2519]
_cell_length_b [8.2519]
_cell_length_c [8.2519]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [BaBiSbPb]
_chemical_formula_sum '[Ba4 Bi4 Sb4 Pb4]'
_cell_volume [561.8998]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2500 0.2500 0.7500 1
Bi Bi1 4 0.0000 0.0000 0.0000 1
Sb Sb2 4 0.0000 0.0000 0.5000 1
Pb Pb3 4 0.2500 0.2500 0.2500 1
]
|
ALEX_PBE
|
agm003356546
|
Ca3(InCl4)2
|
data_[Ca6In4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
In 1.7800 1.5500 0.9400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.4618]
_cell_length_b [8.3006]
_cell_length_c [7.1256]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7045]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3(InCl4)2]
_chemical_formula_sum '[Ca6 In4 Cl16]'
_cell_volume [866.2136]
_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 0.0000 0.2571 0.0000 1
Ca Ca1 2 0.0000 0.0000 0.5000 1
In In2 4 0.2205 0.5000 0.6558 1
Cl Cl3 8 0.1044 0.2279 0.3932 1
Cl Cl4 4 0.0977 0.0000 0.9023 1
Cl Cl5 4 0.1077 0.5000 0.9443 1
]
|
OQMD
|
1036188
|
DySiHO4
|
data_[Dy2Si2H2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.4600]
_cell_length_b [6.6552]
_cell_length_c [4.8372]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.0070]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [DySiHO4]
_chemical_formula_sum '[Dy2 Si2 H2 O8]'
_cell_volume [142.5056]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 2 0.0722 0.7500 0.6974 1
Si Si1 2 0.4318 0.2500 0.8099 1
H H2 2 0.5000 0.0000 0.5000 1
O O3 4 0.2868 0.0571 0.6167 1
O O4 2 0.2040 0.7500 0.1881 1
O O5 2 0.3662 0.2500 0.1277 1
]
|
ALEX_PBE
|
agm004788531
|
CsHg2SbS4
|
data_[Cs2Hg4Sb2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Hg 2.0000 1.5000 1.2450
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I222]
_cell_length_a [6.9426]
_cell_length_b [8.3932]
_cell_length_c [9.3198]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [23]
_chemical_formula_structural [CsHg2SbS4]
_chemical_formula_sum '[Cs2 Hg4 Sb2 S8]'
_cell_volume [543.0682]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0000 0.0000 0.0000 1
Hg Hg1 4 0.0000 0.5000 0.1789 1
Sb Sb2 2 0.0000 0.0000 0.5000 1
S S3 8 0.2291 0.1715 0.3277 1
]
|
ALEX_PBE
|
agm001730901
|
RbMnSN2
|
data_[Rb1Mn1S1N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mn 1.5500 1.4000 0.6483
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.4100]
_cell_length_b [4.4100]
_cell_length_c [6.4028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [RbMnSN2]
_chemical_formula_sum '[Rb1 Mn1 S1 N2]'
_cell_volume [124.5230]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.0000 0.0000 0.0000 1
Mn Mn1 1 0.5000 0.5000 0.5000 1
S S2 1 0.0000 0.0000 0.5000 1
N N3 2 0.0000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm003559686
|
Y3ZrAs4
|
data_[Y6Zr2As8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Zr 1.3300 1.5500 0.8600
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [8.1173]
_cell_length_b [11.4433]
_cell_length_c [4.0477]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Y3ZrAs4]
_chemical_formula_sum '[Y6 Zr2 As8]'
_cell_volume [375.9880]
_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 0.2500 0.2500 0.0000 1
Y Y1 2 0.0000 0.5000 0.5000 1
Zr Zr2 2 0.0000 0.0000 0.5000 1
As As3 4 0.0000 0.2445 0.5000 1
As As4 4 0.2400 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm001206659
|
LuGaSn2
|
data_[Lu1Ga1Sn2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Ga 1.8100 1.3000 0.7600
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.4817]
_cell_length_b [4.4817]
_cell_length_c [4.6872]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [LuGaSn2]
_chemical_formula_sum '[Lu1 Ga1 Sn2]'
_cell_volume [94.1463]
_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
[
Lu Lu0 1 0.0000 0.0000 0.5000 1
Ga Ga1 1 0.5000 0.5000 0.5000 1
Sn Sn2 2 0.0000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm003326647
|
Ce2Er2Th7
|
data_[Ce4Er4Th14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Er 1.2400 1.7500 1.0300
Th 1.3000 1.8000 1.0800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.9044]
_cell_length_b [11.4691]
_cell_length_c [6.7396]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.6208]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce2Er2Th7]
_chemical_formula_sum '[Ce4 Er4 Th14]'
_cell_volume [706.6910]
_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 4 0.1279 0.5000 0.9578 1
Er Er1 4 0.0000 0.1505 0.5000 1
Th Th2 8 0.1708 0.2532 0.1960 1
Th Th3 4 0.1825 0.5000 0.5099 1
Th Th4 2 0.0000 0.0000 0.0000 1
]
|
OQMD
|
1511920
|
Dy2ErCu4(SiGe)2
|
data_[Dy4Er2Cu8Si4Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Er 1.2400 1.7500 1.0300
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.1374]
_cell_length_b [6.5820]
_cell_length_c [13.8027]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Dy2ErCu4(SiGe)2]
_chemical_formula_sum '[Dy4 Er2 Cu8 Si4 Ge4]'
_cell_volume [375.8785]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.0000 0.5000 0.1299 1
Er Er1 2 0.0000 0.0000 0.0000 1
Cu Cu2 8 0.0000 0.3095 0.3262 1
Si Si3 4 0.0000 0.0000 0.2159 1
Ge Ge4 4 0.0000 0.1940 0.5000 1
]
|
ALEX_PBE
|
agm005599577
|
MgCd2In3
|
data_[Mg2Cd4In6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cd 1.6900 1.5500 1.0900
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [4.6838]
_cell_length_b [13.9165]
_cell_length_c [4.4718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [MgCd2In3]
_chemical_formula_sum '[Mg2 Cd4 In6]'
_cell_volume [291.4790]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.0000 0.0000 1
Cd Cd1 4 0.0000 0.3340 0.0000 1
In In2 4 0.0000 0.1664 0.5000 1
In In3 2 0.0000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm004278252
|
MgScMn2
|
data_[Mg2Sc2Mn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Sc 1.3600 1.6000 0.8850
Mn 1.5500 1.4000 0.6483
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.2259]
_cell_length_b [4.2259]
_cell_length_c [7.6097]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [MgScMn2]
_chemical_formula_sum '[Mg2 Sc2 Mn4]'
_cell_volume [135.8977]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.0000 0.0000 1
Sc Sc1 2 0.0000 0.0000 0.5000 1
Mn Mn2 4 0.0000 0.5000 0.2500 1
]
|
ALEX_PBE
|
agm002439671
|
BaCaOs3
|
data_[Ba1Ca1Os3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.1264]
_cell_length_b [5.1264]
_cell_length_c [5.1264]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [BaCaOs3]
_chemical_formula_sum '[Ba1 Ca1 Os3]'
_cell_volume [134.7221]
_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 0.0000 1
Ca Ca1 1 0.5000 0.5000 0.5000 1
Os Os2 3 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm004266222
|
MoPtAu
|
data_[Mo2Pt2Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
Pt 2.2800 1.3500 0.8050
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [2.8349]
_cell_length_b [2.8349]
_cell_length_c [12.2112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [MoPtAu]
_chemical_formula_sum '[Mo2 Pt2 Au2]'
_cell_volume [98.1355]
_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
[
Mo Mo0 2 0.0000 0.0000 0.3266 1
Pt Pt1 2 0.0000 0.0000 0.6775 1
Au Au2 2 0.0000 0.0000 0.9959 1
]
|
OQMD
|
1126571
|
CdCo2Ir
|
data_[Cd4Co8Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Co 1.8800 1.3500 0.7683
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.1095]
_cell_length_b [6.1095]
_cell_length_c [6.1095]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [CdCo2Ir]
_chemical_formula_sum '[Cd4 Co8 Ir4]'
_cell_volume [228.0390]
_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
[
Cd Cd0 4 0.2500 0.2500 0.2500 1
Co Co1 4 0.0000 0.0000 0.5000 1
Co Co2 4 0.2500 0.2500 0.7500 1
Ir Ir3 4 0.0000 0.0000 0.0000 1
]
|
OQMD
|
1108856
|
Nb2CdCu
|
data_[Nb8Cd4Cu4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Cd 1.6900 1.5500 1.0900
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.5454]
_cell_length_b [6.5454]
_cell_length_c [6.5454]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Nb2CdCu]
_chemical_formula_sum '[Nb8 Cd4 Cu4]'
_cell_volume [280.4139]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.0000 0.0000 0.0000 1
Nb Nb1 4 0.2500 0.2500 0.2500 1
Cd Cd2 4 0.2500 0.2500 0.7500 1
Cu Cu3 4 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm005624260
|
Rb2V3Br8
|
data_[Rb4V6Br16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
V 1.6300 1.3500 0.7775
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.3902]
_cell_length_b [7.9746]
_cell_length_c [6.9151]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9282]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Rb2V3Br8]
_chemical_formula_sum '[Rb4 V6 Br16]'
_cell_volume [864.6851]
_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 0.2381 0.5000 0.1735 1
V V1 4 0.0000 0.2526 0.5000 1
V V2 2 0.0000 0.0000 0.0000 1
Br Br3 8 0.0904 0.2325 0.8853 1
Br Br4 4 0.0898 0.0000 0.3927 1
Br Br5 4 0.0978 0.5000 0.4461 1
]
|
MP
|
mp-12072
|
UAu2
|
data_[U1Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.8792]
_cell_length_b [4.8792]
_cell_length_c [3.0150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [UAu2]
_chemical_formula_sum '[U1 Au2]'
_cell_volume [62.1617]
_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
[
U U0 1 0.0000 0.0000 0.0000 1
Au Au1 2 0.3333 0.6667 0.5000 1
]
|
ALEX_PBE
|
agm003335619
|
La2Al3Zn4
|
data_[La8Al12Zn16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Al 1.6100 1.2500 0.6750
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [5.9240]
_cell_length_b [15.7395]
_cell_length_c [7.9124]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [La2Al3Zn4]
_chemical_formula_sum '[La8 Al12 Zn16]'
_cell_volume [737.7582]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 8 0.0000 0.1065 0.0989 1
Al Al1 8 0.2500 0.2289 0.7500 1
Al Al2 4 0.0000 0.0000 0.5000 1
Zn Zn3 8 0.0000 0.1774 0.4865 1
Zn Zn4 8 0.2500 0.0650 0.7500 1
]
|
ALEX_PBE
|
agm006053812
|
Tb4SmDy6
|
data_[Tb16Sm4Dy24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Sm 1.1700 1.8500 1.2290
Dy 1.2200 1.7500 1.1310
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.7279]
_cell_length_b [9.6011]
_cell_length_c [25.6439]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Tb4SmDy6]
_chemical_formula_sum '[Tb16 Sm4 Dy24]'
_cell_volume [1410.2667]
_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 8 0.0000 0.1545 0.5428 1
Tb Tb1 8 0.0000 0.4645 0.6212 1
Sm Sm2 4 0.0000 0.1914 0.2500 1
Dy Dy3 8 0.0000 0.1376 0.6813 1
Dy Dy4 8 0.0000 0.1949 0.1034 1
Dy Dy5 4 0.0000 0.4739 0.7500 1
Dy Dy6 4 0.0000 0.5000 0.0000 1
]
|
ALEX_SCAN
|
agm002184033
|
Sc2ZnNi
|
data_[Sc8Zn4Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Zn 1.6500 1.3500 0.8800
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.4251]
_cell_length_b [6.4251]
_cell_length_c [6.4251]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Sc2ZnNi]
_chemical_formula_sum '[Sc8 Zn4 Ni4]'
_cell_volume [265.2406]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 8 0.2500 0.2500 0.2500 1
Zn Zn1 4 0.0000 0.0000 0.0000 1
Ni Ni2 4 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm001930170
|
CsRb2Br
|
data_[Cs3Rb6Br3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Rb 0.8200 2.3500 1.6600
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.0123]
_cell_length_b [5.0123]
_cell_length_c [40.8898]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CsRb2Br]
_chemical_formula_sum '[Cs3 Rb6 Br3]'
_cell_volume [889.6358]
_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
[
Cs Cs0 3 0.0000 0.0000 0.0000 1
Rb Rb1 6 0.0000 0.0000 0.1170 1
Br Br2 3 -0.0000 -0.0000 0.5000 1
]
|
ALEX_PBE
|
agm001578492
|
CsBi2SbH
|
data_[Cs1Bi2Sb1H1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Bi 2.0200 1.6000 1.0350
Sb 2.0500 1.4500 0.8300
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [6.5973]
_cell_length_b [6.5973]
_cell_length_c [4.0002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CsBi2SbH]
_chemical_formula_sum '[Cs1 Bi2 Sb1 H1]'
_cell_volume [174.1062]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.0000 0.0000 0.0000 1
Bi Bi1 2 0.0000 0.5000 0.0000 1
Sb Sb2 1 0.5000 0.5000 0.5000 1
H H3 1 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm004714460
|
Ac8SiIr3Br4
|
data_[Ac24Si3Ir9Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Si 1.9000 1.1000 0.5400
Ir 2.2000 1.3500 0.7650
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.8882]
_cell_length_b [8.8882]
_cell_length_c [24.4163]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ac8SiIr3Br4]
_chemical_formula_sum '[Ac24 Si3 Ir9 Br12]'
_cell_volume [1670.4660]
_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
[
Ac Ac0 18 0.0129 0.5065 0.2683 1
Ac Ac1 6 0.0000 0.0000 0.2676 1
Si Si2 3 -0.0000 -0.0000 0.0000 1
Ir Ir3 9 0.0000 0.5000 0.0000 1
Br Br4 9 0.0000 0.5000 0.5000 1
Br Br5 3 -0.0000 -0.0000 0.5000 1
]
|
QE_TB
|
JQE-841093
|
CsY
|
data_[Cs1Y1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Y 1.2200 1.8000 1.0400
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.9173]
_cell_length_b [4.9173]
_cell_length_c [8.4668]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CsY]
_chemical_formula_sum '[Cs1 Y1]'
_cell_volume [204.7262]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.5000 0.5000 0.0000 1
Y Y1 1 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm001027697
|
DyCuSb
|
data_[Dy2Cu2Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Cu 1.9000 1.3500 0.8200
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [4.4115]
_cell_length_b [3.4456]
_cell_length_c [10.1177]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.3172]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [DyCuSb]
_chemical_formula_sum '[Dy2 Cu2 Sb2]'
_cell_volume [150.2541]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 2 0.1590 0.5000 0.8156 1
Cu Cu1 2 0.2789 0.0000 0.0587 1
Sb Sb2 2 0.4161 0.0000 0.3375 1
]
|
ALEX_PBE
|
agm003600870
|
SrPmGa
|
data_[Sr2Pm2Ga2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Pm 1.1300 1.8500 1.1100
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.0895]
_cell_length_b [5.0895]
_cell_length_c [9.5983]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [SrPmGa]
_chemical_formula_sum '[Sr2 Pm2 Ga2]'
_cell_volume [215.3159]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.3333 0.6667 0.6664 1
Pm Pm1 2 0.3333 0.6667 0.0877 1
Ga Ga2 2 0.0000 0.0000 0.1434 1
]
|
ALEX_PBE
|
agm004996742
|
Pm2HoTmSc
|
data_[Pm8Ho4Tm4Sc4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Ho 1.2300 1.7500 1.0410
Tm 1.2500 1.7500 1.0950
Sc 1.3600 1.6000 0.8850
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [8.1706]
_cell_length_b [11.2824]
_cell_length_c [7.1462]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Pm2HoTmSc]
_chemical_formula_sum '[Pm8 Ho4 Tm4 Sc4]'
_cell_volume [658.7631]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pm Pm0 8 0.1988 0.5000 0.0000 1
Ho Ho1 4 0.0000 0.2691 0.7500 1
Tm Tm2 4 0.0000 0.2656 0.2500 1
Sc Sc3 4 0.0000 0.0032 0.7500 1
]
|
OQMD
|
786535
|
CuSiNiW
|
data_[Cu4Si4Ni4W4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.8860]
_cell_length_b [5.8860]
_cell_length_c [5.8860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [CuSiNiW]
_chemical_formula_sum '[Cu4 Si4 Ni4 W4]'
_cell_volume [203.9248]
_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
[
Cu Cu0 4 0.0000 0.0000 0.5000 1
Si Si1 4 0.2500 0.2500 0.2500 1
Ni Ni2 4 0.0000 0.0000 0.0000 1
W W3 4 0.2500 0.2500 0.7500 1
]
|
ALEX_PBE
|
agm005058966
|
NdPaTcN4
|
data_[Nd2Pa2Tc2N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Pa 1.5000 1.8000 1.0400
Tc 1.9000 1.3500 0.7417
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [3.8639]
_cell_length_b [3.8639]
_cell_length_c [12.4914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [NdPaTcN4]
_chemical_formula_sum '[Nd2 Pa2 Tc2 N8]'
_cell_volume [186.4946]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 2 0.0000 0.0000 0.6459 1
Pa Pa1 2 0.0000 0.0000 0.3552 1
Tc Tc2 2 0.0000 0.0000 0.9960 1
N N3 4 0.0000 0.5000 0.4942 1
N N4 2 0.0000 0.0000 0.1859 1
N N5 2 0.0000 0.0000 0.8287 1
]
|
ALEX_PBE
|
agm001835593
|
LaThAg
|
data_[La2Th2Ag2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Th 1.3000 1.8000 1.0800
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [3.7552]
_cell_length_b [3.7552]
_cell_length_c [12.7191]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [LaThAg]
_chemical_formula_sum '[La2 Th2 Ag2]'
_cell_volume [179.3575]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0000 0.0000 0.0112 1
Th Th1 2 0.0000 0.0000 0.3160 1
Ag Ag2 2 0.0000 0.0000 0.6728 1
]
|
OQMD
|
1545280
|
BaEu(CuSb)2
|
data_[Ba1Eu1Cu2Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Eu 1.2000 1.8500 1.1985
Cu 1.9000 1.3500 0.8200
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.5686]
_cell_length_b [4.5686]
_cell_length_c [8.8391]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [BaEu(CuSb)2]
_chemical_formula_sum '[Ba1 Eu1 Cu2 Sb2]'
_cell_volume [159.7725]
_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 0.0000 1
Eu Eu1 1 0.0000 0.0000 0.5000 1
Cu Cu2 2 0.3333 0.6667 0.7153 1
Sb Sb3 2 0.3333 0.6667 0.2702 1
]
|
ALEX_PBE
|
agm005894653
|
La4GePt
|
data_[La16Ge4Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ge 2.0100 1.2500 0.7700
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.2939]
_cell_length_b [4.6761]
_cell_length_c [18.2358]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [La4GePt]
_chemical_formula_sum '[La16 Ge4 Pt4]'
_cell_volume [707.2417]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0166 0.2500 0.4210 1
La La1 4 0.0919 0.2500 0.1556 1
La La2 4 0.0988 0.2500 0.7200 1
La La3 4 0.1497 0.2500 0.9410 1
Ge Ge4 4 0.2460 0.7500 0.0537 1
Pt Pt5 4 0.2482 0.2500 0.3021 1
]
|
ALEX_PBE
|
agm001141911
|
Li2DySc
|
data_[Li2Dy1Sc1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Dy 1.2200 1.7500 1.1310
Sc 1.3600 1.6000 0.8850
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.5916]
_cell_length_b [3.5916]
_cell_length_c [7.1865]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Li2DySc]
_chemical_formula_sum '[Li2 Dy1 Sc1]'
_cell_volume [92.7012]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.2663 1
Dy Dy1 1 0.5000 0.5000 0.0000 1
Sc Sc2 1 0.5000 0.5000 0.5000 1
]
|
ALEX_SCAN
|
agm004070163
|
BeReHg
|
data_[Be4Re4Hg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Re 1.9000 1.3500 0.7125
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.0029]
_cell_length_b [6.0029]
_cell_length_c [6.0029]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [BeReHg]
_chemical_formula_sum '[Be4 Re4 Hg4]'
_cell_volume [216.3123]
_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 0.5000 1
Re Re1 4 0.0000 0.0000 0.0000 1
Hg Hg2 4 0.2500 0.2500 0.2500 1
]
|
ALEX_PBE
|
agm001354032
|
TmPaTcAg
|
data_[Tm4Pa4Tc4Ag4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Pa 1.5000 1.8000 1.0400
Tc 1.9000 1.3500 0.7417
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.0097]
_cell_length_b [7.0097]
_cell_length_c [7.0097]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [TmPaTcAg]
_chemical_formula_sum '[Tm4 Pa4 Tc4 Ag4]'
_cell_volume [344.4227]
_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 4 0.0000 0.0000 0.5000 1
Pa Pa1 4 0.0000 0.0000 0.0000 1
Tc Tc2 4 0.2500 0.2500 0.2500 1
Ag Ag3 4 0.2500 0.2500 0.7500 1
]
|
ALEX_PBE
|
agm004900322
|
Mg2CdOsO8
|
data_[Mg2Cd1Os1O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cd 1.6900 1.5500 1.0900
Os 2.2000 1.3000 0.6730
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.5326]
_cell_length_b [4.8161]
_cell_length_c [6.7982]
_cell_angle_alpha [89.0839]
_cell_angle_beta [87.1874]
_cell_angle_gamma [88.3941]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mg2CdOsO8]
_chemical_formula_sum '[Mg2 Cd1 Os1 O8]'
_cell_volume [148.1513]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.4746 0.4790 0.2190 1
Cd Cd1 1 0.0000 0.0000 0.5000 1
Os Os2 1 0.0000 0.0000 0.0000 1
O O3 2 0.1909 0.1502 0.2218 1
O O4 2 0.2515 0.1752 0.8250 1
O O5 2 0.2599 0.6897 0.0024 1
O O6 2 0.3386 0.5506 0.5094 1
]
|
ALEX_PBE
|
agm001945462
|
Nd2ZnH
|
data_[Nd6Zn3H3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.4491]
_cell_length_b [3.4491]
_cell_length_c [28.0994]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Nd2ZnH]
_chemical_formula_sum '[Nd6 Zn3 H3]'
_cell_volume [289.4882]
_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 0.1114 1
Zn Zn1 3 0.0000 0.0000 0.0000 1
H H2 3 -0.0000 -0.0000 0.5000 1
]
|
ALEX_PBE
|
agm003888950
|
CrSb2Te
|
data_[Cr1Sb2Te1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Sb 2.0500 1.4500 0.8300
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [3.5979]
_cell_length_b [5.1671]
_cell_length_c [5.3597]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [CrSb2Te]
_chemical_formula_sum '[Cr1 Sb2 Te1]'
_cell_volume [99.6393]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 1 0.0000 0.0000 0.5000 1
Sb Sb1 1 0.0000 0.5000 0.0000 1
Sb Sb2 1 0.5000 0.0000 0.0000 1
Te Te3 1 0.5000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm001256771
|
Rb12Zn3Au5
|
data_[Rb96Zn24Au40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Zn 1.6500 1.3500 0.8800
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [21.1229]
_cell_length_b [21.1229]
_cell_length_c [21.1229]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Rb12Zn3Au5]
_chemical_formula_sum '[Rb96 Zn24 Au40]'
_cell_volume [9424.6155]
_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 0.0238 0.0663 0.6496 1
Zn Zn1 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
|
agm003382529
|
Pm5Dy4Y3
|
data_[Pm10Dy8Y6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Dy 1.2200 1.7500 1.1310
Y 1.2200 1.8000 1.0400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.8141]
_cell_length_b [5.8164]
_cell_length_c [14.9572]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7944]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pm5Dy4Y3]
_chemical_formula_sum '[Pm10 Dy8 Y6]'
_cell_volume [808.2738]
_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 0.0476 0.5000 0.2469 1
Pm Pm1 4 0.1669 0.5000 0.4980 1
Pm Pm2 2 0.0000 0.0000 0.0000 1
Dy Dy3 4 0.0608 0.0000 0.6240 1
Dy Dy4 4 0.1756 0.0000 0.8572 1
Y Y5 4 0.2074 0.0000 0.2493 1
Y Y6 2 0.0000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm001352160
|
SmAlAgPd
|
data_[Sm4Al4Ag4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Al 1.6100 1.2500 0.6750
Ag 1.9300 1.6000 1.0867
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.8398]
_cell_length_b [6.8398]
_cell_length_c [6.8398]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [SmAlAgPd]
_chemical_formula_sum '[Sm4 Al4 Ag4 Pd4]'
_cell_volume [319.9820]
_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
[
Sm Sm0 4 0.0000 0.0000 0.5000 1
Al Al1 4 0.0000 0.0000 0.0000 1
Ag Ag2 4 0.2500 0.2500 0.2500 1
Pd Pd3 4 0.2500 0.2500 0.7500 1
]
|
ALEX_SCAN
|
agm002258884
|
Er2Si2Ni2C
|
data_[Er4Si4Ni4C2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.3746]
_cell_length_b [3.8186]
_cell_length_c [6.6337]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.6024]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er2Si2Ni2C]
_chemical_formula_sum '[Er4 Si4 Ni4 C2]'
_cell_volume [205.3784]
_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 4 0.0639 0.5000 0.8342 1
Si Si1 4 0.1500 0.0000 0.6031 1
Ni Ni2 4 0.2054 0.0000 0.3087 1
C C3 2 0.0000 0.0000 0.0000 1
]
|
OQMD
|
1079581
|
TiAsPO
|
data_[Ti2As2P2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
As 2.1800 1.1500 0.6600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.3796]
_cell_length_b [4.3796]
_cell_length_c [6.3215]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [TiAsPO]
_chemical_formula_sum '[Ti2 As2 P2 O2]'
_cell_volume [121.2501]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.0000 0.0000 0.5000 1
As As1 2 0.0000 0.5000 0.0565 1
P P2 2 0.0000 0.5000 0.6641 1
O O3 2 0.0000 0.0000 0.0000 1
]
|
QE_TB
|
JQE-717623
|
RbCr
|
data_[Rb2Cr2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cr 1.6600 1.4000 0.9400
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.8348]
_cell_length_b [5.4232]
_cell_length_c [3.8348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [RbCr]
_chemical_formula_sum '[Rb2 Cr2]'
_cell_volume [79.7503]
_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 0.5000 0.2700 1
Cr Cr1 2 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm003631332
|
PrGePd2
|
data_[Pr1Ge1Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ge 2.0100 1.2500 0.7700
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [3.7821]
_cell_length_b [4.2138]
_cell_length_c [5.5134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [PrGePd2]
_chemical_formula_sum '[Pr1 Ge1 Pd2]'
_cell_volume [87.8671]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 1 0.5000 0.0000 0.5000 1
Ge Ge1 1 0.0000 0.0000 0.0000 1
Pd Pd2 2 0.0000 0.5000 0.2507 1
]
|
ALEX_PBE
|
agm005879934
|
KSbPt3
|
data_[K4Sb4Pt12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sb 2.0500 1.4500 0.8300
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.4907]
_cell_length_b [11.1697]
_cell_length_c [5.9933]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [KSbPt3]
_chemical_formula_sum '[K4 Sb4 Pt12]'
_cell_volume [434.5121]
_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 0.2441 0.7500 1
Sb Sb1 4 0.0000 0.1025 0.2500 1
Pt Pt2 8 0.2123 0.5000 0.0000 1
Pt Pt3 4 0.0000 0.3309 0.2500 1
]
|
QE_TB
|
JQE-701707
|
H3Pd
|
data_[H3Pd1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [2.2283]
_cell_length_b [2.2404]
_cell_length_c [4.8607]
_cell_angle_alpha [82.5643]
_cell_angle_beta [80.5486]
_cell_angle_gamma [60.8417]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [H3Pd]
_chemical_formula_sum '[H3 Pd1]'
_cell_volume [20.8688]
_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
[
H H0 1 0.0305 0.8824 0.6347 1
Pd Pd1 1 0.1050 0.9536 0.0065 1
H H2 1 0.2833 0.8929 0.5085 1
H H3 1 0.6304 0.8485 0.3545 1
]
|
OQMD
|
1474580
|
Cu3RuS4
|
data_[Cu6Ru2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Ru 2.2000 1.3000 0.6610
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [5.2365]
_cell_length_b [5.2365]
_cell_length_c [10.3980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Cu3RuS4]
_chemical_formula_sum '[Cu6 Ru2 S8]'
_cell_volume [285.1284]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.0000 0.5000 0.2500 1
Cu Cu1 2 0.0000 0.0000 0.5000 1
Ru Ru2 2 0.0000 0.0000 0.0000 1
S S3 8 0.2458 0.2458 0.1245 1
]
|
ALEX_PBE
|
agm005994741
|
BaNa3Sr4
|
data_[Ba1Na3Sr4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [4.5782]
_cell_length_b [6.5936]
_cell_length_c [13.1659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [BaNa3Sr4]
_chemical_formula_sum '[Ba1 Na3 Sr4]'
_cell_volume [397.4372]
_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 0.5000 0.0000 1
Na Na1 2 0.0000 0.0000 0.2440 1
Na Na2 1 0.0000 0.5000 0.5000 1
Sr Sr3 2 0.5000 0.5000 0.2663 1
Sr Sr4 1 0.5000 0.0000 0.0000 1
Sr Sr5 1 0.5000 0.0000 0.5000 1
]
|
QE_TB
|
JQE-861225
|
ZrO
|
data_[Zr1O1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [2.8995]
_cell_length_b [2.8995]
_cell_length_c [2.9868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [ZrO]
_chemical_formula_sum '[Zr1 O1]'
_cell_volume [25.1108]
_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 0.0000 1
O O1 1 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm005443667
|
ScSbPt4
|
data_[Sc4Sb4Pt16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Sb 2.0500 1.4500 0.8300
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.5802]
_cell_length_b [7.5802]
_cell_length_c [7.5802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ScSbPt4]
_chemical_formula_sum '[Sc4 Sb4 Pt16]'
_cell_volume [435.5536]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 4 0.0000 0.0000 0.0000 1
Sb Sb1 4 0.2500 0.2500 0.2500 1
Pt Pt2 16 0.1254 0.1254 0.6254 1
]
|
ALEX_PBE
|
agm003723106
|
NaGaBi3
|
data_[Na2Ga2Bi6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ga 1.8100 1.3000 0.7600
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [6.9798]
_cell_length_b [6.8750]
_cell_length_c [6.6942]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [NaGaBi3]
_chemical_formula_sum '[Na2 Ga2 Bi6]'
_cell_volume [321.2251]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.7641 0.0546 1
Ga Ga1 2 0.0000 0.3630 0.3738 1
Bi Bi2 4 0.2461 0.3132 0.0086 1
Bi Bi3 2 0.0000 0.0653 0.6771 1
]
|
ALEX_PBE
|
agm005441347
|
ScTa4Cl
|
data_[Sc4Ta16Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Ta 1.5000 1.4500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.9518]
_cell_length_b [7.9518]
_cell_length_c [7.9518]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ScTa4Cl]
_chemical_formula_sum '[Sc4 Ta16 Cl4]'
_cell_volume [502.8061]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 4 0.0000 0.0000 0.0000 1
Ta Ta1 16 0.1283 0.1283 0.6283 1
Cl Cl2 4 0.2500 0.2500 0.2500 1
]
|
OQMD
|
471225
|
K2HfSc
|
data_[K8Hf4Sc4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Hf 1.3000 1.5500 0.8500
Sc 1.3600 1.6000 0.8850
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.2382]
_cell_length_b [8.2382]
_cell_length_c [8.2382]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2HfSc]
_chemical_formula_sum '[K8 Hf4 Sc4]'
_cell_volume [559.1007]
_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 8 0.2500 0.2500 0.2500 1
Hf Hf1 4 0.0000 0.0000 0.5000 1
Sc Sc2 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm005855679
|
PaCd2Rh3
|
data_[Pa2Cd4Rh6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pa 1.5000 1.8000 1.0400
Cd 1.6900 1.5500 1.0900
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [4.5273]
_cell_length_b [13.2442]
_cell_length_c [3.6233]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [PaCd2Rh3]
_chemical_formula_sum '[Pa2 Cd4 Rh6]'
_cell_volume [217.2563]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pa Pa0 2 0.0000 0.5000 0.0000 1
Cd Cd1 4 0.0000 0.1765 0.0000 1
Rh Rh2 4 0.0000 0.3497 0.5000 1
Rh Rh3 2 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm003693637
|
La6Sm12Ho
|
data_[La18Sm36Ho3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Sm 1.1700 1.8500 1.2290
Ho 1.2300 1.7500 1.0410
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.3237]
_cell_length_b [12.3237]
_cell_length_c [15.2152]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [La6Sm12Ho]
_chemical_formula_sum '[La18 Sm36 Ho3]'
_cell_volume [2001.2049]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 18 0.0123 0.5920 0.6852 1
Sm Sm1 18 0.0015 0.8308 0.8101 1
Sm Sm2 18 0.0503 0.1956 0.4165 1
Ho Ho3 3 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm003690568
|
La12Ag6Au
|
data_[La36Ag18Au3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ag 1.9300 1.6000 1.0867
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.6093]
_cell_length_b [11.6093]
_cell_length_c [14.2707]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [La12Ag6Au]
_chemical_formula_sum '[La36 Ag18 Au3]'
_cell_volume [1665.6721]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 18 0.0363 0.1941 0.8274 1
La La1 18 0.0571 0.8454 0.3977 1
Ag Ag2 18 0.0356 0.4413 0.7073 1
Au Au3 3 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm003310234
|
Li2Pm3Sn2
|
data_[Li6Pm9Sn6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Pm 1.1300 1.8500 1.1100
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.8296]
_cell_length_b [4.8296]
_cell_length_c [27.5322]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li2Pm3Sn2]
_chemical_formula_sum '[Li6 Pm9 Sn6]'
_cell_volume [556.1533]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 6 0.0000 0.0000 0.0974 1
Pm Pm1 6 0.0000 0.0000 0.3703 1
Pm Pm2 3 -0.0000 -0.0000 0.5000 1
Sn Sn3 6 0.0000 0.0000 0.2358 1
]
|
ALEX_PBE
|
agm001194027
|
InBi5
|
data_[In2Bi10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.2461]
_cell_length_b [17.3149]
_cell_length_c [4.2006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [InBi5]
_chemical_formula_sum '[In2 Bi10]'
_cell_volume [381.5669]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 2 0.0000 0.0000 0.0000 1
Bi Bi1 4 0.0000 0.1851 0.5000 1
Bi Bi2 4 0.0000 0.3494 0.0000 1
Bi Bi3 2 0.0000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm005789647
|
Pm7Y12Ho
|
data_[Pm14Y24Ho2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Y 1.2200 1.8000 1.0400
Ho 1.2300 1.7500 1.0410
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [11.3199]
_cell_length_b [11.3199]
_cell_length_c [11.3199]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Pm7Y12Ho]
_chemical_formula_sum '[Pm14 Y24 Ho2]'
_cell_volume [1450.5145]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pm Pm0 8 0.2500 0.2500 0.2500 1
Pm Pm1 6 0.0000 0.0000 0.5000 1
Y Y2 24 0.0000 0.2475 0.2475 1
Ho Ho3 2 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm005453051
|
Ba4TlNi
|
data_[Ba16Tl4Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Tl 1.6200 1.9000 1.3325
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [10.1380]
_cell_length_b [10.1380]
_cell_length_c [10.1380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Ba4TlNi]
_chemical_formula_sum '[Ba16 Tl4 Ni4]'
_cell_volume [1041.9736]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 16 0.1248 0.1248 0.6248 1
Tl Tl1 4 0.0000 0.0000 0.0000 1
Ni Ni2 4 0.2500 0.2500 0.2500 1
]
|
OQMD
|
387368
|
RbHfCr2
|
data_[Rb4Hf4Cr8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Hf 1.3000 1.5500 0.8500
Cr 1.6600 1.4000 0.9400
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.1631]
_cell_length_b [7.1631]
_cell_length_c [7.1631]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [RbHfCr2]
_chemical_formula_sum '[Rb4 Hf4 Cr8]'
_cell_volume [367.5411]
_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 0.0000 1
Hf Hf1 4 0.0000 0.0000 0.5000 1
Cr Cr2 8 0.2500 0.2500 0.2500 1
]
|
OQMD
|
1018302
|
ScCdPd2
|
data_[Sc2Cd2Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Cd 1.6900 1.5500 1.0900
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [4.7909]
_cell_length_b [6.0551]
_cell_length_c [4.8516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [ScCdPd2]
_chemical_formula_sum '[Sc2 Cd2 Pd4]'
_cell_volume [140.7427]
_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 0.5000 0.2145 1
Cd Cd1 2 0.0000 0.0000 0.2141 1
Pd Pd2 4 0.0000 0.2502 0.7089 1
]
|
ALEX_PBE
|
agm003406152
|
Mg2Hg2Bi
|
data_[Mg4Hg4Bi2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Hg 2.0000 1.5000 1.2450
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.1684]
_cell_length_b [5.1684]
_cell_length_c [12.1069]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Mg2Hg2Bi]
_chemical_formula_sum '[Mg4 Hg4 Bi2]'
_cell_volume [280.0794]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.0000 0.0000 1
Mg Mg1 2 0.3333 0.6667 0.2500 1
Hg Hg2 4 0.3333 0.6667 0.5114 1
Bi Bi3 2 0.0000 0.0000 0.2500 1
]
|
ALEX_PBE
|
agm004871315
|
Ac2TbPrSm4
|
data_[Ac8Tb4Pr4Sm16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Tb 1.1000 1.7500 0.9815
Pr 1.1300 1.8500 1.0600
Sm 1.1700 1.8500 1.2290
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.1589]
_cell_length_b [12.1756]
_cell_length_c [13.7580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Ac2TbPrSm4]
_chemical_formula_sum '[Ac8 Tb4 Pr4 Sm16]'
_cell_volume [1199.2045]
_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
Ac Ac1 4 0.2500 0.2500 0.2500 1
Tb Tb2 4 0.2500 0.2500 0.7500 1
Pr Pr3 4 0.0000 0.0000 0.5000 1
Sm Sm4 8 0.0000 0.0162 0.7416 1
Sm Sm5 8 0.2349 0.2500 0.5127 1
]
|
ALEX_PBE
|
agm005463484
|
Cd4TeAu
|
data_[Cd16Te4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Te 2.1000 1.4000 1.2933
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [8.2868]
_cell_length_b [8.2868]
_cell_length_c [8.2868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Cd4TeAu]
_chemical_formula_sum '[Cd16 Te4 Au4]'
_cell_volume [569.0629]
_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
[
Cd Cd0 16 0.1253 0.1253 0.6253 1
Te Te1 4 0.2500 0.2500 0.2500 1
Au Au2 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm004808520
|
BaTb(MgHg2)2
|
data_[Ba3Tb3Mg6Hg12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Tb 1.1000 1.7500 0.9815
Mg 1.3100 1.5000 0.8600
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.0715]
_cell_length_b [5.0715]
_cell_length_c [29.0735]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [BaTb(MgHg2)2]
_chemical_formula_sum '[Ba3 Tb3 Mg6 Hg12]'
_cell_volume [647.5914]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 3 0.0000 0.0000 0.0000 1
Tb Tb1 3 -0.0000 -0.0000 0.5000 1
Mg Mg2 6 0.0000 0.0000 0.2360 1
Hg Hg3 6 0.0000 0.0000 0.1266 1
Hg Hg4 6 0.0000 0.0000 0.3937 1
]
|
ALEX_PBE
|
agm003630034
|
ErThSi2
|
data_[Er2Th2Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Th 1.3000 1.8000 1.0800
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [3.9444]
_cell_length_b [4.3279]
_cell_length_c [10.7041]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [ErThSi2]
_chemical_formula_sum '[Er2 Th2 Si4]'
_cell_volume [182.7301]
_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 0.5000 0.0000 0.7396 1
Th Th1 2 0.0000 0.0000 0.0194 1
Si Si2 2 0.0000 0.0000 0.3023 1
Si Si3 2 0.5000 0.0000 0.4532 1
]
|
OQMD
|
1121249
|
VGe2Pd
|
data_[V4Ge8Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Ge 2.0100 1.2500 0.7700
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.3969]
_cell_length_b [6.3969]
_cell_length_c [6.3969]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [VGe2Pd]
_chemical_formula_sum '[V4 Ge8 Pd4]'
_cell_volume [261.7583]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.2500 0.2500 0.7500 1
Ge Ge1 4 0.0000 0.0000 0.5000 1
Ge Ge2 4 0.2500 0.2500 0.2500 1
Pd Pd3 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm005891873
|
LiLaGe3
|
data_[Li2La2Ge6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
La 1.1000 1.9500 1.1720
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [4.6251]
_cell_length_b [4.6251]
_cell_length_c [9.7056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [LiLaGe3]
_chemical_formula_sum '[Li2 La2 Ge6]'
_cell_volume [207.6193]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.6510 1
La La1 2 0.0000 0.0000 0.0135 1
Ge Ge2 4 0.0000 0.5000 0.2649 1
Ge Ge3 2 0.0000 0.0000 0.3960 1
]
|
ALEX_PBE
|
agm004604238
|
Er6TePb2Se3
|
data_[Er12Te2Pb4Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Te 2.1000 1.4000 1.2933
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.3718]
_cell_length_b [4.2236]
_cell_length_c [8.4580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8986]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er6TePb2Se3]
_chemical_formula_sum '[Er12 Te2 Pb4 Se6]'
_cell_volume [639.7385]
_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 4 0.0008 0.0000 0.7323 1
Er Er1 4 0.1637 0.5000 0.5896 1
Er Er2 4 0.1715 0.5000 0.0804 1
Te Te3 2 0.0000 0.5000 0.0000 1
Pb Pb4 4 0.1667 0.0000 0.3324 1
Se Se5 4 0.1643 0.0000 0.8347 1
Se Se6 2 0.0000 0.5000 0.5000 1
]
|
OQMD
|
1562532
|
LaLu(GaI)2
|
data_[La1Lu1Ga2I2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Lu 1.2700 1.7500 1.0010
Ga 1.8100 1.3000 0.7600
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.2551]
_cell_length_b [4.2551]
_cell_length_c [12.3995]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [LaLu(GaI)2]
_chemical_formula_sum '[La1 Lu1 Ga2 I2]'
_cell_volume [194.4303]
_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 0.6656 1
Lu Lu1 1 0.0000 0.0000 0.3338 1
Ga Ga2 1 0.3333 0.6667 0.5186 1
Ga Ga3 1 0.6667 0.3333 0.4627 1
I I4 1 0.3333 0.6667 0.1789 1
I I5 1 0.6667 0.3333 0.8405 1
]
|
ALEX_PBE
|
agm005925392
|
Y4Zn3Ir
|
data_[Y4Zn3Ir1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Zn 1.6500 1.3500 0.8800
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.5565]
_cell_length_b [3.5565]
_cell_length_c [14.1101]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Y4Zn3Ir]
_chemical_formula_sum '[Y4 Zn3 Ir1]'
_cell_volume [178.4713]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.5000 0.5000 0.1145 1
Y Y1 2 0.5000 0.5000 0.3724 1
Zn Zn2 2 0.0000 0.0000 0.2481 1
Zn Zn3 1 0.0000 0.0000 0.5000 1
Ir Ir4 1 0.0000 0.0000 0.0000 1
]
|
OQMD
|
1099235
|
HoReAsO
|
data_[Ho2Re2As2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Re 1.9000 1.3500 0.7125
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [4.3438]
_cell_length_b [4.6524]
_cell_length_c [6.3496]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [HoReAsO]
_chemical_formula_sum '[Ho2 Re2 As2 O2]'
_cell_volume [128.3203]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 2 0.5000 0.2851 0.5978 1
Re Re1 2 0.0000 0.1379 0.9357 1
As As2 2 0.0000 0.3575 0.2893 1
O O3 2 0.5000 0.1371 0.9311 1
]
|
ALEX_PBE
|
agm005730410
|
Pm2GaPd6
|
data_[Pm4Ga2Pd12]
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
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.9026]
_cell_length_b [5.7595]
_cell_length_c [6.1247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1167]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pm2GaPd6]
_chemical_formula_sum '[Pm4 Ga2 Pd12]'
_cell_volume [338.7651]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pm Pm0 4 0.1429 0.5000 0.8361 1
Ga Ga1 2 0.0000 0.0000 0.0000 1
Pd Pd2 8 0.1319 0.2599 0.3139 1
Pd Pd3 4 0.1248 0.0000 0.6951 1
]
|
OQMD
|
432635
|
EuMg2O4
|
data_[Eu8Mg16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Mg 1.3100 1.5000 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.9206]
_cell_length_b [8.9206]
_cell_length_c [8.9206]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [EuMg2O4]
_chemical_formula_sum '[Eu8 Mg16 O32]'
_cell_volume [709.8741]
_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
[
Eu Eu0 8 0.0000 0.0000 0.5000 1
Mg Mg1 16 0.1250 0.1250 0.1250 1
O O2 32 0.1056 0.3944 0.6056 1
]
|
ALEX_PBE
|
agm001651713
|
K2CdAgAu
|
data_[K2Cd1Ag1Au1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cd 1.6900 1.5500 1.0900
Ag 1.9300 1.6000 1.0867
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [6.2220]
_cell_length_b [6.2220]
_cell_length_c [5.3605]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [K2CdAgAu]
_chemical_formula_sum '[K2 Cd1 Ag1 Au1]'
_cell_volume [207.5272]
_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 0.0000 0.5000 0.0000 1
Cd Cd1 1 0.0000 0.0000 0.5000 1
Ag Ag2 1 0.5000 0.5000 0.5000 1
Au Au3 1 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm005787673
|
KAuS3
|
data_[K4Au4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Au 2.5400 1.3500 1.0700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2072]
_cell_length_b [8.7832]
_cell_length_c [12.1512]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.0262]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KAuS3]
_chemical_formula_sum '[K4 Au4 S12]'
_cell_volume [545.4793]
_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 0.3771 0.1818 0.5750 1
Au Au1 4 0.1681 0.5393 0.6630 1
S S2 4 0.0510 0.0266 0.3334 1
S S3 4 0.2733 0.6605 0.1791 1
S S4 4 0.3051 0.5372 0.4870 1
]
|
ALEX_PBE
|
agm005780365
|
CsCrCl5
|
data_[Cs2Cr2Cl10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cr 1.6600 1.4000 0.9400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [7.6799]
_cell_length_b [10.6006]
_cell_length_c [7.0976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [CsCrCl5]
_chemical_formula_sum '[Cs2 Cr2 Cl10]'
_cell_volume [577.8256]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0000 0.0000 0.1090 1
Cr Cr1 2 0.0000 0.5000 0.8966 1
Cl Cl2 4 0.0000 0.2838 0.8902 1
Cl Cl3 4 0.2461 0.5000 0.0471 1
Cl Cl4 2 0.0000 0.5000 0.5892 1
]
|
OQMD
|
435119
|
Tm2ZrPt
|
data_[Tm8Zr4Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Zr 1.3300 1.5500 0.8600
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.0743]
_cell_length_b [7.0743]
_cell_length_c [7.0743]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Tm2ZrPt]
_chemical_formula_sum '[Tm8 Zr4 Pt4]'
_cell_volume [354.0318]
_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 0.2500 0.2500 0.2500 1
Zr Zr1 4 0.0000 0.0000 0.0000 1
Pt Pt2 4 0.0000 0.0000 0.5000 1
]
|
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