Database
stringclasses 6
values | Material ID
stringlengths 4
12
| Reduced Formula
stringlengths 1
25
| CIF
stringlengths 759
8.78k
|
---|---|---|---|
OQMD
|
994594
|
NaTiTe
|
data_[Na4Ti4Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.7551]
_cell_length_b [6.7551]
_cell_length_c [6.7551]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [NaTiTe]
_chemical_formula_sum '[Na4 Ti4 Te4]'
_cell_volume [308.2489]
_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 0.0000 1
Ti Ti1 4 0.2500 0.2500 0.7500 1
Te Te2 4 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm003820297
|
Sr2LaRh
|
data_[Sr6La3Rh3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.9390]
_cell_length_b [3.9390]
_cell_length_c [32.3134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sr2LaRh]
_chemical_formula_sum '[Sr6 La3 Rh3]'
_cell_volume [434.1901]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 6 0.0000 0.0000 0.2754 1
La La1 3 -0.0000 -0.0000 0.5000 1
Rh Rh2 3 0.0000 0.0000 0.0000 1
]
|
ALEX_SCAN
|
agm002344379
|
KMg4Bi3
|
data_[K1Mg4Bi3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mg 1.3100 1.5000 0.8600
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.7591]
_cell_length_b [4.7591]
_cell_length_c [11.1122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [KMg4Bi3]
_chemical_formula_sum '[K1 Mg4 Bi3]'
_cell_volume [251.6809]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0000 0.0000 0.5000 1
Mg Mg1 4 0.0000 0.5000 0.1697 1
Bi Bi2 2 0.5000 0.5000 0.3216 1
Bi Bi3 1 0.0000 0.0000 0.0000 1
]
|
ALEX_SCAN
|
agm001281455
|
TbAu3
|
data_[Tb4Au12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.7715]
_cell_length_b [6.7715]
_cell_length_c [6.7715]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [TbAu3]
_chemical_formula_sum '[Tb4 Au12]'
_cell_volume [310.4984]
_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 0.5000 1
Au Au1 8 0.2500 0.2500 0.2500 1
Au Au2 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm004753491
|
SmTh(NiP)2
|
data_[Sm1Th1Ni2P2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Th 1.3000 1.8000 1.0800
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.9618]
_cell_length_b [3.9618]
_cell_length_c [8.0000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [SmTh(NiP)2]
_chemical_formula_sum '[Sm1 Th1 Ni2 P2]'
_cell_volume [108.7459]
_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
[
Sm Sm0 1 0.0000 0.0000 0.0000 1
Th Th1 1 0.0000 0.0000 0.5000 1
Ni Ni2 2 0.3333 0.6667 0.7388 1
P P3 2 0.3333 0.6667 0.2416 1
]
|
ALEX_PBE
|
agm001425398
|
HfTiMo2Cl
|
data_[Hf1Ti1Mo2Cl1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Ti 1.5400 1.4000 0.8517
Mo 2.1600 1.4500 0.7750
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.5360]
_cell_length_b [4.5360]
_cell_length_c [5.3691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [HfTiMo2Cl]
_chemical_formula_sum '[Hf1 Ti1 Mo2 Cl1]'
_cell_volume [110.4702]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 1 0.5000 0.5000 0.5000 1
Ti Ti1 1 0.5000 0.5000 0.0000 1
Mo Mo2 2 0.0000 0.5000 0.0000 1
Cl Cl3 1 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm004498102
|
K2Mn3PdF12
|
data_[K6Mn9Pd3F36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.6483
Pd 2.2000 1.4000 0.8462
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.3307]
_cell_length_b [7.3307]
_cell_length_c [17.3743]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K2Mn3PdF12]
_chemical_formula_sum '[K6 Mn9 Pd3 F36]'
_cell_volume [808.5826]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 6 0.0000 0.0000 0.3797 1
Mn Mn1 9 0.0000 0.5000 0.5000 1
Pd Pd2 3 0.0000 0.0000 0.0000 1
F F3 18 0.0191 0.5095 0.3927 1
F F4 18 0.0662 0.5331 0.8276 1
]
|
ALEX_PBE
|
agm004965572
|
La2TcGe6Os
|
data_[La12Tc6Ge36Os6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Tc 1.9000 1.3500 0.7417
Ge 2.0100 1.2500 0.7700
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.4953]
_cell_length_b [7.4953]
_cell_length_c [28.4771]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [La2TcGe6Os]
_chemical_formula_sum '[La12 Tc6 Ge36 Os6]'
_cell_volume [1385.4772]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 6 0.0000 0.0000 0.1363 1
La La1 6 0.0000 0.0000 0.2880 1
Tc Tc2 3 -0.0000 -0.0000 0.5000 1
Tc Tc3 3 0.0000 0.0000 0.0000 1
Ge Ge4 18 0.0108 0.5054 0.1187 1
Ge Ge5 18 0.0247 0.5124 0.7159 1
Os Os6 6 0.0000 0.0000 0.3942 1
]
|
ALEX_PBE
|
agm004950164
|
TaMn(NiO3)2
|
data_[Ta1Mn1Ni2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Mn 1.5500 1.4000 0.6483
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0842]
_cell_length_b [5.1742]
_cell_length_c [5.4869]
_cell_angle_alpha [62.7513]
_cell_angle_beta [89.5840]
_cell_angle_gamma [61.3532]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TaMn(NiO3)2]
_chemical_formula_sum '[Ta1 Mn1 Ni2 O6]'
_cell_volume [108.3700]
_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 0.3128 0.3656 0.9482 1
Mn Mn1 1 0.8122 0.3702 0.4480 1
Ni Ni2 1 0.0198 0.9559 0.0615 1
Ni Ni3 1 0.5186 0.9599 0.5541 1
O O4 1 0.0951 0.4706 0.2423 1
O O5 1 0.2387 0.8222 0.7714 1
O O6 1 0.4157 0.8847 0.2367 1
O O7 1 0.5998 0.1914 0.7404 1
O O8 1 0.7137 0.1855 0.2479 1
O O9 1 0.9351 0.4708 0.7343 1
]
|
ALEX_PBE
|
agm001535993
|
HfCrNiOs2
|
data_[Hf1Cr1Ni1Os2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Cr 1.6600 1.4000 0.9400
Ni 1.9100 1.3500 0.7400
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.4645]
_cell_length_b [4.4645]
_cell_length_c [4.2331]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [HfCrNiOs2]
_chemical_formula_sum '[Hf1 Cr1 Ni1 Os2]'
_cell_volume [84.3721]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 1 0.5000 0.5000 0.5000 1
Cr Cr1 1 0.0000 0.0000 0.0000 1
Ni Ni2 1 0.0000 0.0000 0.5000 1
Os Os3 2 0.0000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm004589807
|
CsLi2Cd2I7
|
data_[Cs3Li6Cd6I21]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Li 0.9800 1.4500 0.9000
Cd 1.6900 1.5500 1.0900
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [8.0554]
_cell_length_b [8.0554]
_cell_length_c [39.0152]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [CsLi2Cd2I7]
_chemical_formula_sum '[Cs3 Li6 Cd6 I21]'
_cell_volume [2192.5068]
_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 0.5000 1
Li Li1 6 0.0000 0.0000 0.2507 1
Cd Cd2 6 0.0000 0.0000 0.0741 1
I I3 18 0.0014 0.3313 0.2394 1
I I4 3 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm003746663
|
HoSiPd4
|
data_[Ho2Si2Pd8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Si 1.9000 1.1000 0.5400
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [7.7307]
_cell_length_b [3.8349]
_cell_length_c [6.8890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [HoSiPd4]
_chemical_formula_sum '[Ho2 Si2 Pd8]'
_cell_volume [204.2335]
_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 0.2500 0.0000 0.8661 1
Si Si1 2 0.2500 0.0000 0.2927 1
Pd Pd2 4 0.0630 0.5000 0.1925 1
Pd Pd3 2 0.0000 0.0000 0.5000 1
Pd Pd4 2 0.2500 0.5000 0.5552 1
]
|
ALEX_SCAN
|
agm002206591
|
TmCoSn
|
data_[Tm4Co4Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Co 1.8800 1.3500 0.7683
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.1506]
_cell_length_b [4.2784]
_cell_length_c [4.9436]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.6663]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TmCoSn]
_chemical_formula_sum '[Tm4 Co4 Sn4]'
_cell_volume [231.7703]
_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 0.1324 0.0000 0.3141 1
Co Co1 4 0.2077 0.0000 0.8516 1
Sn Sn2 4 0.0911 0.5000 0.7958 1
]
|
ALEX_PBE
|
agm004963162
|
DyTl(InI3)2
|
data_[Dy3Tl3In6I18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Tl 1.6200 1.9000 1.3325
In 1.7800 1.5500 0.9400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.5657]
_cell_length_b [8.5657]
_cell_length_c [22.4626]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [DyTl(InI3)2]
_chemical_formula_sum '[Dy3 Tl3 In6 I18]'
_cell_volume [1427.3091]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 3 0.0000 0.0000 0.6745 1
Tl Tl1 3 0.0000 0.0000 0.1823 1
In In2 3 0.0000 0.0000 0.4795 1
In In3 3 0.0000 0.0000 0.9892 1
I I4 9 0.0216 0.3897 0.4148 1
I I5 9 0.0560 0.6761 0.2567 1
]
|
ALEX_PBE
|
agm004760811
|
Na2AlGeS4
|
data_[Na4Al2Ge2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [6.3801]
_cell_length_b [6.3801]
_cell_length_c [9.6788]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Na2AlGeS4]
_chemical_formula_sum '[Na4 Al2 Ge2 S8]'
_cell_volume [393.9872]
_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 0.0000 0.5000 1
Na Na1 2 0.0000 0.5000 0.2500 1
Al Al2 2 0.0000 0.5000 0.7500 1
Ge Ge3 2 0.0000 0.0000 0.0000 1
S S4 8 0.1928 0.2628 0.8704 1
]
|
OQMD
|
1623489
|
YBe(GaRh2)2
|
data_[Y1Be1Ga2Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Be 1.5700 1.0500 0.5900
Ga 1.8100 1.3000 0.7600
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.3039]
_cell_length_b [4.3039]
_cell_length_c [6.3327]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [YBe(GaRh2)2]
_chemical_formula_sum '[Y1 Be1 Ga2 Rh4]'
_cell_volume [117.3048]
_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 1 0.0000 0.0000 0.0000 1
Be Be1 1 0.5000 0.5000 0.5000 1
Ga Ga2 1 0.0000 0.0000 0.5000 1
Ga Ga3 1 0.5000 0.5000 0.0000 1
Rh Rh4 4 0.0000 0.5000 0.2785 1
]
|
ALEX_PBE
|
agm005953360
|
Tb(NiSn2)2
|
data_[Tb4Ni8Sn16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ni 1.9100 1.3500 0.7400
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [18.8050]
_cell_length_b [4.3286]
_cell_length_c [7.2015]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Tb(NiSn2)2]
_chemical_formula_sum '[Tb4 Ni8 Sn16]'
_cell_volume [586.2012]
_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 0.1402 0.2500 0.9939 1
Ni Ni1 4 0.0382 0.7500 0.2424 1
Ni Ni2 4 0.2126 0.2500 0.5225 1
Sn Sn3 4 0.0285 0.7500 0.8639 1
Sn Sn4 4 0.0677 0.2500 0.4955 1
Sn Sn5 4 0.1784 0.7500 0.3011 1
Sn Sn6 4 0.2013 0.7500 0.7236 1
]
|
OQMD
|
1100203
|
SrThAsO
|
data_[Sr2Th2As2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Th 1.3000 1.8000 1.0800
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 [4.3550]
_cell_length_b [8.2717]
_cell_length_c [6.0041]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [SrThAsO]
_chemical_formula_sum '[Sr2 Th2 As2 O2]'
_cell_volume [216.2880]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.5000 0.3943 0.9814 1
Th Th1 2 0.0000 0.1950 0.4349 1
As As2 2 0.0000 0.1557 0.9314 1
O O3 2 0.5000 0.2986 0.4063 1
]
|
ALEX_PBE
|
agm003873543
|
ZrHgPt
|
data_[Zr1Hg1Pt1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Hg 2.0000 1.5000 1.2450
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [4.7414]
_cell_length_b [4.7414]
_cell_length_c [2.9406]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [ZrHgPt]
_chemical_formula_sum '[Zr1 Hg1 Pt1]'
_cell_volume [57.2497]
_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 0.6667 0.3333 0.5000 1
Hg Hg1 1 0.0000 0.0000 0.0000 1
Pt Pt2 1 0.3333 0.6667 0.0000 1
]
|
ALEX_PBE
|
agm002691343
|
LiZrC2
|
data_[Li4Zr4C8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zr 1.3300 1.5500 0.8600
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.5519]
_cell_length_b [5.5519]
_cell_length_c [5.5519]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [LiZrC2]
_chemical_formula_sum '[Li4 Zr4 C8]'
_cell_volume [171.1332]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.5000 1
Zr Zr1 4 0.0000 0.0000 0.0000 1
C C2 8 0.2500 0.2500 0.2500 1
]
|
ALEX_PBE
|
agm001370996
|
PmEuZnIn
|
data_[Pm4Eu4Zn4In4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Eu 1.2000 1.8500 1.1985
Zn 1.6500 1.3500 0.8800
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.6334]
_cell_length_b [7.6334]
_cell_length_c [7.6334]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [PmEuZnIn]
_chemical_formula_sum '[Pm4 Eu4 Zn4 In4]'
_cell_volume [444.7862]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pm Pm0 4 0.0000 0.0000 0.5000 1
Eu Eu1 4 0.0000 0.0000 0.0000 1
Zn Zn2 4 0.2500 0.2500 0.2500 1
In In3 4 0.2500 0.2500 0.7500 1
]
|
ALEX_PBE
|
agm002826093
|
CaTi2F
|
data_[Ca4Ti8F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [6.4152]
_cell_length_b [6.4152]
_cell_length_c [8.7424]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [CaTi2F]
_chemical_formula_sum '[Ca4 Ti8 F4]'
_cell_volume [359.7909]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.0000 0.0000 1
Ti Ti1 8 0.0533 0.7500 0.6250 1
F F2 4 0.0000 0.0000 0.5000 1
]
|
ALEX_SCAN
|
agm003874650
|
ZrMoRu
|
data_[Zr4Mo4Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Mo 2.1600 1.4500 0.7750
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.1134]
_cell_length_b [6.1134]
_cell_length_c [6.1134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ZrMoRu]
_chemical_formula_sum '[Zr4 Mo4 Ru4]'
_cell_volume [228.4838]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.2500 0.2500 0.2500 1
Mo Mo1 4 0.0000 0.0000 0.0000 1
Ru Ru2 4 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm002363293
|
Na2TbYbF8
|
data_[Na4Tb2Yb2F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tb 1.1000 1.7500 0.9815
Yb 1.1000 1.7500 1.0840
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [5.4915]
_cell_length_b [5.4915]
_cell_length_c [10.8323]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [Na2TbYbF8]
_chemical_formula_sum '[Na4 Tb2 Yb2 F16]'
_cell_volume [326.6607]
_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 0.0000 0.0000 1
Na Na1 2 0.0000 0.5000 0.7500 1
Tb Tb2 2 0.0000 0.0000 0.5000 1
Yb Yb3 2 0.0000 0.5000 0.2500 1
F F4 16 0.2328 0.2479 0.3762 1
]
|
ALEX_PBE
|
agm005723977
|
Ca3Tl2In
|
data_[Ca6Tl4In2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Tl 1.6200 1.9000 1.3325
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.4835]
_cell_length_b [5.4835]
_cell_length_c [13.4321]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ca3Tl2In]
_chemical_formula_sum '[Ca6 Tl4 In2]'
_cell_volume [349.7726]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.0000 0.2502 1
Ca Ca1 2 0.3333 0.6667 0.4172 1
Ca Ca2 2 0.3333 0.6667 0.9166 1
Tl Tl3 2 0.3333 0.6667 0.1683 1
Tl Tl4 1 0.0000 0.0000 0.0000 1
Tl Tl5 1 0.0000 0.0000 0.5000 1
In In6 2 0.3333 0.6667 0.6668 1
]
|
ALEX_PBE
|
agm001748838
|
CaSeNO2
|
data_[Ca1Se1N1O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9785]
_cell_length_b [3.9785]
_cell_length_c [3.8270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CaSeNO2]
_chemical_formula_sum '[Ca1 Se1 N1 O2]'
_cell_volume [60.5765]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0000 0.0000 0.5000 1
Se Se1 1 0.5000 0.5000 0.0000 1
N N2 1 0.5000 0.5000 0.5000 1
O O3 2 0.0000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm005977483
|
AcPr7Nd3
|
data_[Ac2Pr14Nd6]
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
Nd 1.1400 1.8500 1.2765
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.0698]
_cell_length_b [10.3383]
_cell_length_c [6.7124]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.2466]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [AcPr7Nd3]
_chemical_formula_sum '[Ac2 Pr14 Nd6]'
_cell_volume [834.0718]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ac Ac0 2 0.0000 0.5000 0.5000 1
Pr Pr1 8 0.2497 0.1760 0.7398 1
Pr Pr2 4 0.2333 0.0000 0.2036 1
Pr Pr3 2 0.0000 0.5000 0.0000 1
Nd Nd4 4 0.0000 0.1725 0.0000 1
Nd Nd5 2 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm003468403
|
Ti5Ga2H
|
data_[Ti10Ga4H2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Ga 1.8100 1.3000 0.7600
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [5.7290]
_cell_length_b [5.7290]
_cell_length_c [7.6068]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [Ti5Ga2H]
_chemical_formula_sum '[Ti10 Ga4 H2]'
_cell_volume [249.6630]
_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 8 0.2460 0.2460 0.5021 1
Ti Ti1 2 0.0000 0.0000 0.7549 1
Ga Ga2 4 0.0000 0.5000 0.2514 1
H H3 2 0.0000 0.0000 0.0109 1
]
|
ALEX_SCAN
|
agm001785591
|
ScSb2TeBr
|
data_[Sc1Sb2Te1Br1]
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
Te 2.1000 1.4000 1.2933
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.4354]
_cell_length_b [5.4354]
_cell_length_c [5.2860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [ScSb2TeBr]
_chemical_formula_sum '[Sc1 Sb2 Te1 Br1]'
_cell_volume [156.1681]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 1 0.0000 0.0000 0.0000 1
Sb Sb1 2 0.0000 0.5000 0.0000 1
Te Te2 1 0.0000 0.0000 0.5000 1
Br Br3 1 0.5000 0.5000 0.5000 1
]
|
OQMD
|
1671302
|
GdHo2Al3Cu2Ni
|
data_[Gd2Ho4Al6Cu4Ni2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Ho 1.2300 1.7500 1.0410
Al 1.6100 1.2500 0.6750
Cu 1.9000 1.3500 0.8200
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [3.9929]
_cell_length_b [12.1011]
_cell_length_c [7.0079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [GdHo2Al3Cu2Ni]
_chemical_formula_sum '[Gd2 Ho4 Al6 Cu4 Ni2]'
_cell_volume [338.6170]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 2 0.0000 0.0000 0.5874 1
Ho Ho1 4 0.0000 0.2058 0.2052 1
Al Al2 4 0.5000 0.1158 0.8857 1
Al Al3 2 0.5000 0.0000 0.2297 1
Cu Cu4 4 0.5000 0.1688 0.4990 1
Ni Ni5 2 0.0000 0.0000 0.0028 1
]
|
OQMD
|
1008989
|
BeTlBPd
|
data_[Be4Tl4B4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Tl 1.6200 1.9000 1.3325
B 2.0400 0.8500 0.4100
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.0341]
_cell_length_b [6.0341]
_cell_length_c [6.0341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [BeTlBPd]
_chemical_formula_sum '[Be4 Tl4 B4 Pd4]'
_cell_volume [219.7038]
_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 0.2500 0.2500 0.2500 1
Tl Tl1 4 0.0000 0.0000 0.5000 1
B B2 4 0.2500 0.2500 0.7500 1
Pd Pd3 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm004647655
|
Cs2Li(TlI2)3
|
data_[Cs4Li2Tl6I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Li 0.9800 1.4500 0.9000
Tl 1.6200 1.9000 1.3325
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.9100]
_cell_length_b [15.6799]
_cell_length_c [8.7471]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.7284]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs2Li(TlI2)3]
_chemical_formula_sum '[Cs4 Li2 Tl6 I12]'
_cell_volume [1142.9303]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.3319 0.0000 1
Li Li1 2 0.0000 0.0000 0.0000 1
Tl Tl2 4 0.0000 0.1591 0.5000 1
Tl Tl3 2 0.0000 0.5000 0.5000 1
I I4 8 0.2124 0.1364 0.2316 1
I I5 4 0.2251 0.0000 0.7310 1
]
|
OQMD
|
1515231
|
Mn3CuBi5
|
data_[Mn3Cu1Bi5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Cu 1.9000 1.3500 0.8200
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.5121]
_cell_length_b [5.5121]
_cell_length_c [8.3773]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [Mn3CuBi5]
_chemical_formula_sum '[Mn3 Cu1 Bi5]'
_cell_volume [220.4293]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 3 0.0000 0.5000 0.5000 1
Cu Cu1 1 0.0000 0.0000 0.0000 1
Bi Bi2 4 0.3333 0.6667 0.2122 1
Bi Bi3 1 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm003003109
|
Ta(NbTc)2
|
data_[Ta2Nb4Tc4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Nb 1.6000 1.4500 0.8200
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.3727]
_cell_length_b [7.3727]
_cell_length_c [3.1946]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Ta(NbTc)2]
_chemical_formula_sum '[Ta2 Nb4 Tc4]'
_cell_volume [173.6452]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 2 0.0000 0.0000 0.0000 1
Nb Nb1 4 0.1646 0.6646 0.5000 1
Tc Tc2 4 0.1405 0.3595 0.0000 1
]
|
ALEX_PBE
|
agm004338709
|
CaSi2Hg
|
data_[Ca2Si4Hg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.1782]
_cell_length_b [4.1782]
_cell_length_c [9.6543]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [CaSi2Hg]
_chemical_formula_sum '[Ca2 Si4 Hg2]'
_cell_volume [168.5417]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.0000 0.5000 1
Si Si1 4 0.0000 0.5000 0.2500 1
Hg Hg2 2 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm004969769
|
Bi6PtRhAu2
|
data_[Bi12Pt2Rh2Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Pt 2.2800 1.3500 0.8050
Rh 2.2800 1.3500 0.7450
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5385]
_cell_length_b [6.8787]
_cell_length_c [12.2491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.5270]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Bi6PtRhAu2]
_chemical_formula_sum '[Bi12 Pt2 Rh2 Au4]'
_cell_volume [516.9391]
_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
[
Bi Bi0 4 0.1011 0.1673 0.9202 1
Bi Bi1 4 0.2637 0.6403 0.9171 1
Bi Bi2 4 0.4238 0.5233 0.2460 1
Rh Rh3 2 0.0000 0.0000 0.5000 1
Pt Pt4 2 0.5000 0.0000 0.0000 1
Au Au5 4 0.1668 0.1755 0.2083 1
]
|
ALEX_PBE
|
agm003539887
|
Cs2NaIn9
|
data_[Cs6Na3In27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.5094]
_cell_length_b [6.5094]
_cell_length_c [32.3659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cs2NaIn9]
_chemical_formula_sum '[Cs6 Na3 In27]'
_cell_volume [1187.6691]
_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 6 0.0000 0.0000 0.1442 1
Na Na1 3 0.0000 0.0000 0.0000 1
In In2 18 0.0017 0.5008 0.9209 1
In In3 6 0.0000 0.0000 0.3341 1
In In4 3 -0.0000 -0.0000 0.5000 1
]
|
ALEX_PBE
|
agm001442838
|
TlSbMo2Se
|
data_[Tl1Sb1Mo2Se1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Sb 2.0500 1.4500 0.8300
Mo 2.1600 1.4500 0.7750
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.3325]
_cell_length_b [5.3325]
_cell_length_c [5.1489]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [TlSbMo2Se]
_chemical_formula_sum '[Tl1 Sb1 Mo2 Se1]'
_cell_volume [146.4139]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 1 0.5000 0.5000 0.0000 1
Sb Sb1 1 0.0000 0.0000 0.5000 1
Mo Mo2 2 0.0000 0.5000 0.0000 1
Se Se3 1 0.5000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm005209753
|
CeCoCN
|
data_[Ce2Co2C2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Co 1.8800 1.3500 0.7683
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.5384]
_cell_length_b [3.5384]
_cell_length_c [7.3346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [CeCoCN]
_chemical_formula_sum '[Ce2 Co2 C2 N2]'
_cell_volume [91.8329]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 2 0.0000 0.5000 0.8209 1
Co Co1 2 0.0000 0.0000 0.5000 1
C C2 2 0.0000 0.5000 0.3500 1
N N3 2 0.0000 0.5000 0.1563 1
]
|
ALEX_PBE
|
agm005823253
|
BaDyTe4
|
data_[Ba2Dy2Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Dy 1.2200 1.7500 1.1310
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P4/nbm]
_cell_length_a [6.9969]
_cell_length_b [6.9969]
_cell_length_c [8.4159]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [125]
_chemical_formula_structural [BaDyTe4]
_chemical_formula_sum '[Ba2 Dy2 Te8]'
_cell_volume [412.0168]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.5000 1
Dy Dy1 2 0.0000 0.0000 0.0000 1
Te Te2 8 0.1519 0.3481 0.2136 1
]
|
ALEX_PBE
|
agm005141658
|
Nd2ScZn2Rh5
|
data_[Nd4Sc2Zn4Rh10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Sc 1.3600 1.6000 0.8850
Zn 1.6500 1.3500 0.8800
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [9.9636]
_cell_length_b [9.9636]
_cell_length_c [3.6141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Nd2ScZn2Rh5]
_chemical_formula_sum '[Nd4 Sc2 Zn4 Rh10]'
_cell_volume [358.7779]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.1741 0.3259 0.0000 1
Sc Sc1 2 0.0000 0.0000 0.0000 1
Zn Zn2 4 0.1230 0.6230 0.0000 1
Rh Rh3 8 0.0656 0.7954 0.5000 1
Rh Rh4 2 0.0000 0.5000 0.5000 1
]
|
OQMD
|
532186
|
Ta2TlW
|
data_[Ta8Tl4W4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Tl 1.6200 1.9000 1.3325
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.6652]
_cell_length_b [6.6652]
_cell_length_c [6.6652]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ta2TlW]
_chemical_formula_sum '[Ta8 Tl4 W4]'
_cell_volume [296.1069]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 8 0.2500 0.2500 0.2500 1
Tl Tl1 4 0.0000 0.0000 0.5000 1
W W2 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm003446688
|
Y4TlPb2
|
data_[Y8Tl2Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Tl 1.6200 1.9000 1.3325
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.1704]
_cell_length_b [6.7542]
_cell_length_c [10.4351]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1391]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Y4TlPb2]
_chemical_formula_sum '[Y8 Tl2 Pb4]'
_cell_volume [421.7173]
_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 0.4814 0.0040 0.7366 1
Y Y1 2 0.0304 0.7500 0.8431 1
Y Y2 2 0.1377 0.7500 0.4617 1
Tl Tl3 2 0.0625 0.7500 0.1607 1
Pb Pb4 2 0.3091 0.2500 0.4613 1
Pb Pb5 2 0.4153 0.2500 0.9977 1
]
|
ALEX_PBE
|
agm006048894
|
KW4Se7
|
data_[K2W8Se14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [6.2452]
_cell_length_b [15.4463]
_cell_length_c [6.5168]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2997]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [KW4Se7]
_chemical_formula_sum '[K2 W8 Se14]'
_cell_volume [606.3631]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.1427 0.5000 0.1657 1
K K1 1 0.5637 0.0000 0.6062 1
W W2 2 0.0633 0.2293 0.9036 1
W W3 2 0.4356 0.3512 0.8258 1
W W4 2 0.5338 0.2632 0.1719 1
W W5 2 0.8631 0.1546 0.1919 1
Se Se6 2 0.0350 0.1375 0.5973 1
Se Se7 2 0.0437 0.3709 0.7078 1
Se Se8 2 0.2877 0.1373 0.1934 1
Se Se9 2 0.4943 0.3603 0.4566 1
Se Se10 2 0.6330 0.2033 0.8108 1
Se Se11 2 0.9318 0.3177 0.2082 1
Se Se12 1 0.5649 0.5000 0.9485 1
Se Se13 1 0.7760 0.0000 0.1448 1
]
|
ALEX_PBE
|
agm005101480
|
NaTmAgCl6
|
data_[Na1Tm1Ag1Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tm 1.2500 1.7500 1.0950
Ag 1.9300 1.6000 1.0867
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P312]
_cell_length_a [6.7046]
_cell_length_b [6.7046]
_cell_length_c [6.3087]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [149]
_chemical_formula_structural [NaTmAgCl6]
_chemical_formula_sum '[Na1 Tm1 Ag1 Cl6]'
_cell_volume [245.5955]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.6667 0.3333 0.0000 1
Tm Tm1 1 0.3333 0.6667 0.5000 1
Ag Ag2 1 0.0000 0.0000 0.5000 1
Cl Cl3 6 0.0238 0.3370 0.2629 1
]
|
ALEX_PBE
|
agm004306883
|
La2MgSi
|
data_[La2Mg1Si1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [4.1529]
_cell_length_b [4.9243]
_cell_length_c [5.2055]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [La2MgSi]
_chemical_formula_sum '[La2 Mg1 Si1]'
_cell_volume [106.4531]
_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 0.0855 1
La La1 1 0.0000 0.5000 0.6709 1
Mg Mg2 1 0.5000 0.0000 0.5551 1
Si Si3 1 0.5000 0.5000 0.1885 1
]
|
ALEX_PBE
|
agm001341359
|
PaMnGaCu
|
data_[Pa4Mn4Ga4Cu4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pa 1.5000 1.8000 1.0400
Mn 1.5500 1.4000 0.6483
Ga 1.8100 1.3000 0.7600
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.4544]
_cell_length_b [6.4544]
_cell_length_c [6.4544]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [PaMnGaCu]
_chemical_formula_sum '[Pa4 Mn4 Ga4 Cu4]'
_cell_volume [268.8820]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pa Pa0 4 0.0000 0.0000 0.5000 1
Mn Mn1 4 0.2500 0.2500 0.2500 1
Ga Ga2 4 0.0000 0.0000 0.0000 1
Cu Cu3 4 0.2500 0.2500 0.7500 1
]
|
ALEX_PBE
|
agm002704094
|
Ni2SnN
|
data_[Ni8Sn4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Sn 1.9600 1.4500 0.8300
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.8684]
_cell_length_b [5.8684]
_cell_length_c [5.8684]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ni2SnN]
_chemical_formula_sum '[Ni8 Sn4 N4]'
_cell_volume [202.1008]
_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
[
Ni Ni0 8 0.2500 0.2500 0.2500 1
Sn Sn1 4 0.0000 0.0000 0.5000 1
N N2 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm005557679
|
Sm3(TeN)2
|
data_[Sm6Te4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Te 2.1000 1.4000 1.2933
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.9995]
_cell_length_b [3.9981]
_cell_length_c [7.8842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.6391]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sm3(TeN)2]
_chemical_formula_sum '[Sm6 Te4 N4]'
_cell_volume [348.8660]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.1993 0.0000 0.2839 1
Sm Sm1 2 0.0000 0.0000 0.5000 1
Te Te2 4 0.0736 0.5000 0.8544 1
N N3 4 0.1976 0.0000 0.5753 1
]
|
ALEX_PBE
|
agm003080916
|
BaVH
|
data_[Ba4V4H4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
V 1.6300 1.3500 0.7775
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [4.2913]
_cell_length_b [11.0045]
_cell_length_c [5.9928]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [BaVH]
_chemical_formula_sum '[Ba4 V4 H4]'
_cell_volume [283.0025]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.3283 0.2301 1
V V1 4 0.2154 0.5000 0.7079 1
H H2 4 0.0000 0.1056 0.0357 1
]
|
ALEX_PBE
|
agm001572212
|
CaLa2MnIn
|
data_[Ca1La2Mn1In1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
La 1.1000 1.9500 1.1720
Mn 1.5500 1.4000 0.6483
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.1497]
_cell_length_b [5.1497]
_cell_length_c [5.6747]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CaLa2MnIn]
_chemical_formula_sum '[Ca1 La2 Mn1 In1]'
_cell_volume [150.4900]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0000 0.0000 0.5000 1
La La1 2 0.0000 0.5000 0.0000 1
Mn Mn2 1 0.0000 0.0000 0.0000 1
In In3 1 0.5000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm004806403
|
LaPm(ScTl2)2
|
data_[La3Pm3Sc6Tl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Pm 1.1300 1.8500 1.1100
Sc 1.3600 1.6000 0.8850
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.3448]
_cell_length_b [5.3448]
_cell_length_c [26.2751]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LaPm(ScTl2)2]
_chemical_formula_sum '[La3 Pm3 Sc6 Tl12]'
_cell_volume [650.0304]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 3 0.0000 0.0000 0.0000 1
Pm Pm1 3 -0.0000 -0.0000 0.5000 1
Sc Sc2 6 0.0000 0.0000 0.2498 1
Tl Tl3 6 0.0000 0.0000 0.1263 1
Tl Tl4 6 0.0000 0.0000 0.3764 1
]
|
ALEX_PBE
|
agm002649415
|
Ag2MoBr
|
data_[Ag8Mo4Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Mo 2.1600 1.4500 0.7750
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.9623]
_cell_length_b [6.9623]
_cell_length_c [6.9623]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ag2MoBr]
_chemical_formula_sum '[Ag8 Mo4 Br4]'
_cell_volume [337.4870]
_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 0.2500 0.2500 1
Mo Mo1 4 0.0000 0.0000 0.0000 1
Br Br2 4 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm005777918
|
Tl12InAu7
|
data_[Tl36In3Au21]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
In 1.7800 1.5500 0.9400
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [17.6481]
_cell_length_b [17.6481]
_cell_length_c [6.0229]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Tl12InAu7]
_chemical_formula_sum '[Tl36 In3 Au21]'
_cell_volume [1624.5453]
_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
[
Tl Tl0 18 0.0043 0.4117 0.5245 1
Tl Tl1 18 0.1043 0.8862 0.3062 1
In In2 3 0.0000 0.0000 0.0000 1
Au Au3 18 0.0791 0.9118 0.7862 1
Au Au4 3 0.0000 0.0000 0.5000 1
]
|
ALEX_SCAN
|
agm002286015
|
NdMgRu
|
data_[Nd3Mg3Ru3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Mg 1.3100 1.5000 0.8600
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.1890]
_cell_length_b [7.1890]
_cell_length_c [4.1888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [NdMgRu]
_chemical_formula_sum '[Nd3 Mg3 Ru3]'
_cell_volume [187.4812]
_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 3 0.0000 0.5830 0.5000 1
Mg Mg1 3 0.0000 0.2397 0.0000 1
Ru Ru2 2 0.3333 0.6667 0.0000 1
Ru Ru3 1 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm002936893
|
In(GaNi)2
|
data_[In2Ga4Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ga 1.8100 1.3000 0.7600
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.6273]
_cell_length_b [3.6273]
_cell_length_c [11.8384]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [In(GaNi)2]
_chemical_formula_sum '[In2 Ga4 Ni4]'
_cell_volume [155.7656]
_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
Ga Ga1 4 0.0000 0.5000 0.2500 1
Ni Ni2 4 0.0000 0.0000 0.3940 1
]
|
OQMD
|
399792
|
YbPm2Te
|
data_[Yb4Pm8Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Pm 1.1300 1.8500 1.1100
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.7932]
_cell_length_b [7.7932]
_cell_length_c [7.7932]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [YbPm2Te]
_chemical_formula_sum '[Yb4 Pm8 Te4]'
_cell_volume [473.3101]
_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
[
Yb Yb0 4 0.0000 0.0000 0.0000 1
Pm Pm1 8 0.2500 0.2500 0.2500 1
Te Te2 4 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm005456024
|
HgW2
|
data_[Hg2W4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.6411]
_cell_length_b [4.6411]
_cell_length_c [5.5850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [HgW2]
_chemical_formula_sum '[Hg2 W4]'
_cell_volume [104.1821]
_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
[
Hg Hg0 2 0.3333 0.6667 0.2500 1
W W1 2 0.0000 0.0000 0.0000 1
W W2 2 0.3333 0.6667 0.7500 1
]
|
ALEX_PBE
|
agm004139010
|
Mn2CoAg
|
data_[Mn4Co2Ag2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.5726]
_cell_length_b [2.7732]
_cell_length_c [4.9607]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.6732]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mn2CoAg]
_chemical_formula_sum '[Mn4 Co2 Ag2]'
_cell_volume [115.8907]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.2408 0.5000 0.7247 1
Co Co1 2 0.0000 0.0000 0.5000 1
Ag Ag2 2 0.0000 0.5000 0.0000 1
]
|
ALEX_SCAN
|
agm002151234
|
Th2Ga3
|
data_[Th16Ga24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [10.1807]
_cell_length_b [15.0884]
_cell_length_c [5.8614]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Th2Ga3]
_chemical_formula_sum '[Th16 Ga24]'
_cell_volume [900.3771]
_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
[
Th Th0 16 0.0803 0.3027 0.2424 1
Ga Ga1 16 0.0744 0.3786 0.7395 1
Ga Ga2 8 0.0000 0.0000 0.5568 1
]
|
ALEX_PBE
|
agm005554921
|
Na2Al2Sb3
|
data_[Na8Al8Sb12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.5784]
_cell_length_b [4.5120]
_cell_length_c [12.3890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.4793]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na2Al2Sb3]
_chemical_formula_sum '[Na8 Al8 Sb12]'
_cell_volume [800.1836]
_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 0.1107 0.5000 0.9706 1
Na Na1 4 0.2343 0.5000 0.3292 1
Al Al2 4 0.0322 0.0000 0.3000 1
Al Al3 4 0.0831 0.5000 0.6550 1
Sb Sb4 4 0.0833 0.0000 0.1314 1
Sb Sb5 4 0.1113 0.5000 0.4582 1
Sb Sb6 4 0.1543 0.0000 0.8085 1
]
|
ALEX_PBE
|
agm005046661
|
PrSeBrO4
|
data_[Pr4Se4Br4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.5316]
_cell_length_b [7.4049]
_cell_length_c [6.9474]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0324]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PrSeBrO4]
_chemical_formula_sum '[Pr4 Se4 Br4 O16]'
_cell_volume [525.6312]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.2315 0.0000 0.1375 1
Se Se1 4 0.1355 0.5000 0.2632 1
Br Br2 4 0.0221 0.0000 0.7565 1
O O3 8 0.1860 0.3262 0.1400 1
O O4 4 0.0242 0.5000 0.7662 1
O O5 4 0.2137 0.5000 0.4995 1
]
|
ALEX_PBE
|
agm005830042
|
Na2PdPb2
|
data_[Na8Pd4Pb8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Pd 2.2000 1.4000 0.8462
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.5135]
_cell_length_b [11.5817]
_cell_length_c [7.3668]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.1090]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na2PdPb2]
_chemical_formula_sum '[Na8 Pd4 Pb8]'
_cell_volume [554.5560]
_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 8 0.0428 0.2927 0.7525 1
Pd Pd1 4 0.0000 0.1187 0.0000 1
Pb Pb2 4 0.2426 0.0000 0.3962 1
Pb Pb3 4 0.2488 0.0000 0.8559 1
]
|
ALEX_PBE
|
agm004488630
|
Na2Li2Ac3Tl4
|
data_[Na2Li2Ac3Tl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Ac 1.1000 1.9500 1.2600
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.1423]
_cell_length_b [5.1423]
_cell_length_c [15.7976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Na2Li2Ac3Tl4]
_chemical_formula_sum '[Na2 Li2 Ac3 Tl4]'
_cell_volume [361.7705]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.3333 0.6667 0.0622 1
Li Li1 2 0.3333 0.6667 0.6317 1
Ac Ac2 2 0.0000 0.0000 0.2526 1
Ac Ac3 1 0.0000 0.0000 0.5000 1
Tl Tl4 2 0.3333 0.6667 0.3770 1
Tl Tl5 2 0.3333 0.6667 0.8489 1
]
|
ALEX_SCAN
|
agm002237478
|
KCu2AsS4
|
data_[K2Cu4As2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [6.0997]
_cell_length_b [6.0997]
_cell_length_c [8.7654]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [KCu2AsS4]
_chemical_formula_sum '[K2 Cu4 As2 S8]'
_cell_volume [326.1285]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.5000 1
Cu Cu1 4 0.0000 0.5000 0.2500 1
As As2 2 0.0000 0.0000 0.0000 1
S S3 8 0.2012 0.2012 0.1571 1
]
|
OQMD
|
1629749
|
Hf3Ti(CSe)2
|
data_[Hf3Ti1C2Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Ti 1.5400 1.4000 0.8517
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.4020]
_cell_length_b [3.4020]
_cell_length_c [12.2532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Hf3Ti(CSe)2]
_chemical_formula_sum '[Hf3 Ti1 C2 Se2]'
_cell_volume [122.8134]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 1 0.3333 0.6667 0.3991 1
Hf Hf1 1 0.6667 0.3333 0.5946 1
Hf Hf2 1 0.6667 0.3333 0.9128 1
Ti Ti3 1 0.3333 0.6667 0.0943 1
C C4 1 0.0000 0.0000 0.0075 1
C C5 1 0.0000 0.0000 0.4973 1
Se Se6 1 0.3333 0.6667 0.7530 1
Se Se7 1 0.6667 0.3333 0.2414 1
]
|
ALEX_PBE
|
agm004508567
|
La2YGe3Rh4
|
data_[La2Y1Ge3Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Y 1.2200 1.8000 1.0400
Ge 2.0100 1.2500 0.7700
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.2248]
_cell_length_b [4.2248]
_cell_length_c [11.2845]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [La2YGe3Rh4]
_chemical_formula_sum '[La2 Y1 Ge3 Rh4]'
_cell_volume [201.4189]
_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 0.0000 0.5000 0.7674 1
Y Y1 1 0.5000 0.5000 0.5000 1
Ge Ge2 2 0.0000 0.5000 0.1190 1
Ge Ge3 1 0.0000 0.0000 0.5000 1
Rh Rh4 2 0.0000 0.5000 0.3402 1
Rh Rh5 1 0.0000 0.0000 0.0000 1
Rh Rh6 1 0.5000 0.5000 0.0000 1
]
|
OQMD
|
1010022
|
KBeCrCo
|
data_[K4Be4Cr4Co4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Be 1.5700 1.0500 0.5900
Cr 1.6600 1.4000 0.9400
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.3412]
_cell_length_b [6.3412]
_cell_length_c [6.3412]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [KBeCrCo]
_chemical_formula_sum '[K4 Be4 Cr4 Co4]'
_cell_volume [254.9844]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.5000 1
Be Be1 4 0.2500 0.2500 0.2500 1
Cr Cr2 4 0.2500 0.2500 0.7500 1
Co Co3 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm004685161
|
Tm8Si3Te3P
|
data_[Tm24Si9Te9P3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Si 1.9000 1.1000 0.5400
Te 2.1000 1.4000 1.2933
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.2329]
_cell_length_b [8.2329]
_cell_length_c [20.7616]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Tm8Si3Te3P]
_chemical_formula_sum '[Tm24 Si9 Te9 P3]'
_cell_volume [1218.6980]
_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
[
Tm Tm0 18 0.0012 0.5006 0.2615 1
Tm Tm1 6 0.0000 0.0000 0.2611 1
Si Si2 9 0.0000 0.5000 0.0000 1
Te Te3 9 0.0000 0.5000 0.5000 1
P P4 3 -0.0000 -0.0000 0.0000 1
]
|
ALEX_PBE
|
agm001371922
|
CaCeZnBi
|
data_[Ca4Ce4Zn4Bi4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ce 1.1200 1.8500 1.0800
Zn 1.6500 1.3500 0.8800
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.6456]
_cell_length_b [7.6456]
_cell_length_c [7.6456]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [CaCeZnBi]
_chemical_formula_sum '[Ca4 Ce4 Zn4 Bi4]'
_cell_volume [446.9193]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.2500 0.2500 0.2500 1
Ce Ce1 4 0.2500 0.2500 0.7500 1
Zn Zn2 4 0.0000 0.0000 0.0000 1
Bi Bi3 4 0.0000 0.0000 0.5000 1
]
|
OQMD
|
298306
|
NdIn3
|
data_[Nd2In6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.5103]
_cell_length_b [4.5103]
_cell_length_c [10.0112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [NdIn3]
_chemical_formula_sum '[Nd2 In6]'
_cell_volume [203.6565]
_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 0.0000 1
In In1 4 0.0000 0.5000 0.2500 1
In In2 2 0.0000 0.0000 0.5000 1
]
|
OQMD
|
499887
|
TbTaBe2
|
data_[Tb4Ta4Be8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ta 1.5000 1.4500 0.8200
Be 1.5700 1.0500 0.5900
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.3619]
_cell_length_b [6.3619]
_cell_length_c [6.3619]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [TbTaBe2]
_chemical_formula_sum '[Tb4 Ta4 Be8]'
_cell_volume [257.4923]
_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
Ta Ta1 4 0.0000 0.0000 0.5000 1
Be Be2 8 0.2500 0.2500 0.2500 1
]
|
ALEX_PBE
|
agm001515402
|
MgIr2IN
|
data_[Mg1Ir2I1N1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ir 2.2000 1.3500 0.7650
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9311]
_cell_length_b [3.9311]
_cell_length_c [6.7240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [MgIr2IN]
_chemical_formula_sum '[Mg1 Ir2 I1 N1]'
_cell_volume [103.9111]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.5000 0.5000 0.5000 1
Ir Ir1 2 0.0000 0.5000 0.0000 1
I I2 1 0.0000 0.0000 0.5000 1
N N3 1 0.5000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm003767961
|
HoScCl6
|
data_[Ho3Sc3Cl18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Sc 1.3600 1.6000 0.8850
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.5542]
_cell_length_b [6.5542]
_cell_length_c [17.7138]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [HoScCl6]
_chemical_formula_sum '[Ho3 Sc3 Cl18]'
_cell_volume [659.0049]
_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
[
Ho Ho0 3 0.0000 0.0000 0.0000 1
Sc Sc1 3 -0.0000 0.0000 0.5000 1
Cl Cl2 18 0.0109 0.6490 0.2478 1
]
|
ALEX_PBE
|
agm001264273
|
PmCoSn
|
data_[Pm1Co1Sn1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Co 1.8800 1.3500 0.7683
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [4.5237]
_cell_length_b [4.5237]
_cell_length_c [3.7785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [PmCoSn]
_chemical_formula_sum '[Pm1 Co1 Sn1]'
_cell_volume [66.9619]
_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 0.6667 0.3333 0.0000 1
Co Co1 1 0.0000 0.0000 0.5000 1
Sn Sn2 1 0.3333 0.6667 0.5000 1
]
|
ALEX_PBE
|
agm003416303
|
Nd3SnBi2
|
data_[Nd12Sn4Bi8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Sn 1.9600 1.4500 0.8300
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [13.4679]
_cell_length_b [7.7496]
_cell_length_c [8.0992]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Nd3SnBi2]
_chemical_formula_sum '[Nd12 Sn4 Bi8]'
_cell_volume [845.3151]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 8 0.1644 0.0000 0.0000 1
Nd Nd1 4 0.0000 0.5000 0.0000 1
Sn Sn2 4 0.0000 0.1687 0.7500 1
Bi Bi3 8 0.1676 0.3346 0.2500 1
]
|
ALEX_PBE
|
agm003542875
|
K3SnS3
|
data_[K12Sn4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.6753]
_cell_length_b [13.4575]
_cell_length_c [7.8878]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.6089]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K3SnS3]
_chemical_formula_sum '[K12 Sn4 S12]'
_cell_volume [914.7578]
_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 0.1783 0.0000 1
K K1 4 0.0000 0.2353 0.5000 1
K K2 4 0.1235 0.5000 0.8610 1
Sn Sn3 4 0.2009 0.0000 0.6339 1
S S4 8 0.1806 0.3503 0.2195 1
S S5 4 0.0663 0.0000 0.2738 1
]
|
ALEX_PBE
|
agm003483534
|
Ho(Cu3Si)2
|
data_[Ho1Cu6Si2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.0033]
_cell_length_b [4.0033]
_cell_length_c [7.9076]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ho(Cu3Si)2]
_chemical_formula_sum '[Ho1 Cu6 Si2]'
_cell_volume [126.7304]
_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
[
Ho Ho0 1 0.0000 0.0000 0.0000 1
Cu Cu1 4 0.0000 0.5000 0.3041 1
Si Si2 2 0.5000 0.5000 0.1485 1
Cu Cu3 1 0.0000 0.0000 0.5000 1
Cu Cu4 1 0.5000 0.5000 0.5000 1
]
|
OQMD
|
471423
|
K2AcZr
|
data_[K8Ac4Zr4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ac 1.1000 1.9500 1.2600
Zr 1.3300 1.5500 0.8600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.8366]
_cell_length_b [8.8366]
_cell_length_c [8.8366]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2AcZr]
_chemical_formula_sum '[K8 Ac4 Zr4]'
_cell_volume [690.0070]
_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
Ac Ac1 4 0.0000 0.0000 0.5000 1
Zr Zr2 4 0.0000 0.0000 0.0000 1
]
|
OQMD
|
320704
|
ReAs3
|
data_[Re2As6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.2614]
_cell_length_b [6.2614]
_cell_length_c [4.3177]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [ReAs3]
_chemical_formula_sum '[Re2 As6]'
_cell_volume [146.5983]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Re Re0 2 0.3333 0.6667 0.7500 1
As As1 6 0.1892 0.3783 0.2500 1
]
|
ALEX_PBE
|
agm001555996
|
YBRu2I
|
data_[Y1B1Ru2I1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
B 2.0400 0.8500 0.4100
Ru 2.2000 1.3000 0.6610
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.7779]
_cell_length_b [4.7779]
_cell_length_c [5.6310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [YBRu2I]
_chemical_formula_sum '[Y1 B1 Ru2 I1]'
_cell_volume [128.5484]
_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 1 0.0000 0.0000 0.5000 1
B B1 1 0.5000 0.5000 0.5000 1
Ru Ru2 2 0.0000 0.5000 0.0000 1
I I3 1 0.0000 0.0000 0.0000 1
]
|
ALEX_SCAN
|
agm002335385
|
HoCdCu
|
data_[Ho4Cd4Cu4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Cd 1.6900 1.5500 1.0900
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.1189]
_cell_length_b [3.9292]
_cell_length_c [8.4529]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HoCdCu]
_chemical_formula_sum '[Ho4 Cd4 Cu4]'
_cell_volume [236.4424]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.0475 0.2500 0.8221 1
Cd Cd1 4 0.1391 0.2500 0.4416 1
Cu Cu2 4 0.2454 0.2500 0.1334 1
]
|
ALEX_PBE
|
agm002111952
|
MgBSb
|
data_[Mg4B4Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.1442]
_cell_length_b [3.6407]
_cell_length_c [8.7810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.2328]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [MgBSb]
_chemical_formula_sum '[Mg4 B4 Sb4]'
_cell_volume [237.4189]
_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 2 0.1465 0.0000 0.8019 1
Mg Mg1 2 0.3994 0.0000 0.3082 1
B B2 2 0.0708 0.0000 0.2079 1
B B3 2 0.1601 0.0000 0.4098 1
Sb Sb4 2 0.0209 0.5000 0.0337 1
Sb Sb5 2 0.2665 0.5000 0.5839 1
]
|
ALEX_PBE
|
agm002830212
|
Hf2FePd
|
data_[Hf8Fe4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Fe 1.8300 1.4000 0.8525
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [4.1617]
_cell_length_b [4.1617]
_cell_length_c [17.7886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Hf2FePd]
_chemical_formula_sum '[Hf8 Fe4 Pd4]'
_cell_volume [308.0942]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 8 0.2429 0.2500 0.6250 1
Fe Fe1 4 0.0000 0.0000 0.5000 1
Pd Pd2 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm001405160
|
PmSmThIn
|
data_[Pm4Sm4Th4In4]
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
Th 1.3000 1.8000 1.0800
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.8346]
_cell_length_b [7.8346]
_cell_length_c [7.8346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [PmSmThIn]
_chemical_formula_sum '[Pm4 Sm4 Th4 In4]'
_cell_volume [480.8940]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pm Pm0 4 0.2500 0.2500 0.2500 1
Sm Sm1 4 0.2500 0.2500 0.7500 1
Th Th2 4 0.0000 0.0000 0.5000 1
In In3 4 0.0000 0.0000 0.0000 1
]
|
OQMD
|
956997
|
ErZrFe
|
data_[Er4Zr4Fe4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Zr 1.3300 1.5500 0.8600
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.3528]
_cell_length_b [6.3528]
_cell_length_c [6.3528]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ErZrFe]
_chemical_formula_sum '[Er4 Zr4 Fe4]'
_cell_volume [256.3892]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 4 0.0000 0.0000 0.0000 1
Zr Zr1 4 0.0000 0.0000 0.5000 1
Fe Fe2 4 0.2500 0.2500 0.2500 1
]
|
ALEX_PBE
|
agm003766548
|
Ho6InAg
|
data_[Ho18In3Ag3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
In 1.7800 1.5500 0.9400
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [8.7923]
_cell_length_b [8.7923]
_cell_length_c [9.9625]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ho6InAg]
_chemical_formula_sum '[Ho18 In3 Ag3]'
_cell_volume [666.9638]
_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
[
Ho Ho0 18 0.0207 0.2482 0.2267 1
In In1 3 0.0000 -0.0000 0.5000 1
Ag Ag2 3 0.0000 -0.0000 0.0000 1
]
|
ALEX_PBE
|
agm005734855
|
Pu3AlGe2
|
data_[Pu6Al2Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
Al 1.6100 1.2500 0.6750
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.0382]
_cell_length_b [4.5530]
_cell_length_c [14.5924]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Pu3AlGe2]
_chemical_formula_sum '[Pu6 Al2 Ge4]'
_cell_volume [268.2887]
_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
[
Pu Pu0 4 0.0000 0.5000 0.1649 1
Pu Pu1 2 0.0000 0.0000 0.5000 1
Al Al2 2 0.0000 0.0000 0.0000 1
Ge Ge3 4 0.0000 0.5000 0.3686 1
]
|
ALEX_PBE
|
agm003683376
|
La(Co2Ge)6
|
data_[La3Co36Ge18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Co 1.8800 1.3500 0.7683
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [10.6781]
_cell_length_b [10.6781]
_cell_length_c [8.0059]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [La(Co2Ge)6]
_chemical_formula_sum '[La3 Co36 Ge18]'
_cell_volume [790.5387]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 3 0.0000 0.0000 0.0000 1
Co Co1 18 0.0000 0.3699 0.5000 1
Co Co2 18 0.0846 0.1693 0.3534 1
Ge Ge3 18 0.0335 0.5168 0.2761 1
]
|
ALEX_PBE
|
agm003452616
|
Ti4PtN2
|
data_[Ti16Pt4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Pt 2.2800 1.3500 0.8050
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.0854]
_cell_length_b [10.4400]
_cell_length_c [11.0342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ti4PtN2]
_chemical_formula_sum '[Ti16 Pt4 N8]'
_cell_volume [355.4275]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 8 0.0000 0.2604 0.6032 1
Ti Ti1 4 0.0000 0.0000 0.0000 1
Ti Ti2 4 0.0000 0.4131 0.2500 1
Pt Pt3 4 0.0000 0.1086 0.2500 1
N N4 8 0.0000 0.3665 0.0595 1
]
|
ALEX_PBE
|
agm003558093
|
Mg4Tl3In
|
data_[Mg8Tl6In2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Tl 1.6200 1.9000 1.3325
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [6.7828]
_cell_length_b [12.3656]
_cell_length_c [5.0923]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Mg4Tl3In]
_chemical_formula_sum '[Mg8 Tl6 In2]'
_cell_volume [427.1105]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.2481 0.5000 1
Mg Mg1 4 0.2457 0.0000 0.0000 1
Tl Tl2 4 0.2500 0.2500 0.0000 1
Tl Tl3 2 0.0000 0.5000 0.5000 1
In In4 2 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm003424021
|
PmHo3Hg2
|
data_[Pm1Ho3Hg2]
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
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.6821]
_cell_length_b [3.6821]
_cell_length_c [12.3863]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [PmHo3Hg2]
_chemical_formula_sum '[Pm1 Ho3 Hg2]'
_cell_volume [167.9313]
_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 0.5000 1
Ho Ho1 2 0.5000 0.5000 0.2999 1
Ho Ho2 1 0.5000 0.5000 0.0000 1
Hg Hg3 2 0.0000 0.0000 0.1514 1
]
|
OQMD
|
404091
|
Cu2TcOs
|
data_[Cu8Tc4Os4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Tc 1.9000 1.3500 0.7417
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.9025]
_cell_length_b [5.9025]
_cell_length_c [5.9025]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cu2TcOs]
_chemical_formula_sum '[Cu8 Tc4 Os4]'
_cell_volume [205.6442]
_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 8 0.2500 0.2500 0.2500 1
Tc Tc1 4 0.0000 0.0000 0.0000 1
Os Os2 4 0.0000 0.0000 0.5000 1
]
|
OQMD
|
822788
|
MgZnCdNi
|
data_[Mg4Zn4Cd4Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Zn 1.6500 1.3500 0.8800
Cd 1.6900 1.5500 1.0900
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.3204]
_cell_length_b [6.3204]
_cell_length_c [6.3204]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [MgZnCdNi]
_chemical_formula_sum '[Mg4 Zn4 Cd4 Ni4]'
_cell_volume [252.4784]
_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
Zn Zn1 4 0.0000 0.0000 0.0000 1
Cd Cd2 4 0.0000 0.0000 0.5000 1
Ni Ni3 4 0.2500 0.2500 0.2500 1
]
|
ALEX_PBE
|
agm001185481
|
SrTb4Pr
|
data_[Sr4Tb16Pr4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Tb 1.1000 1.7500 0.9815
Pr 1.1300 1.8500 1.0600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [9.6286]
_cell_length_b [9.6286]
_cell_length_c [9.6286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [SrTb4Pr]
_chemical_formula_sum '[Sr4 Tb16 Pr4]'
_cell_volume [892.6783]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2500 0.2500 0.2500 1
Tb Tb1 16 0.1276 0.1276 0.6276 1
Pr Pr2 4 0.0000 0.0000 0.0000 1
]
|
MP
|
mp-510541
|
RbGd(WO4)2
|
data_[Rb4Gd4W8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Gd 1.2000 1.8000 1.0750
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.9851]
_cell_length_b [10.7782]
_cell_length_c [7.5303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.1321]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [RbGd(WO4)2]
_chemical_formula_sum '[Rb4 Gd4 W8 O32]'
_cell_volume [681.6711]
_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 0.2022 0.7500 1
Gd Gd1 4 0.0000 0.2242 0.2500 1
W W2 8 0.1941 0.4947 0.2174 1
O O3 8 0.0188 0.3910 0.4677 1
O O4 8 0.1338 0.0864 0.1935 1
O O5 8 0.1870 0.4362 0.9399 1
O O6 8 0.2168 0.1551 0.6283 1
]
|
ALEX_PBE
|
agm005214885
|
LiPrSmAu
|
data_[Li1Pr1Sm1Au1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Pr 1.1300 1.8500 1.0600
Sm 1.1700 1.8500 1.2290
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [3.8186]
_cell_length_b [5.1673]
_cell_length_c [5.2061]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [LiPrSmAu]
_chemical_formula_sum '[Li1 Pr1 Sm1 Au1]'
_cell_volume [102.7247]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0000 0.0000 0.0000 1
Pr Pr1 1 0.5000 0.5000 0.0000 1
Sm Sm2 1 0.5000 0.0000 0.5000 1
Au Au3 1 0.0000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm001979637
|
PaTaRu2
|
data_[Pa3Ta3Ru6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pa 1.5000 1.8000 1.0400
Ta 1.5000 1.4500 0.8200
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.3016]
_cell_length_b [4.3016]
_cell_length_c [14.3186]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [PaTaRu2]
_chemical_formula_sum '[Pa3 Ta3 Ru6]'
_cell_volume [229.4554]
_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
[
Ta Ta0 3 -0.0000 -0.0000 0.5000 1
Pa Pa1 3 0.0000 0.0000 0.0000 1
Ru Ru2 6 0.0000 0.0000 0.2257 1
]
|
ALEX_PBE
|
agm005062891
|
NpScCuS4
|
data_[Np4Sc4Cu4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Np 1.3600 1.7500 1.0000
Sc 1.3600 1.6000 0.8850
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.4248]
_cell_length_b [7.7128]
_cell_length_c [10.5989]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [NpScCuS4]
_chemical_formula_sum '[Np4 Sc4 Cu4 S16]'
_cell_volume [606.9582]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Np Np0 4 0.0000 0.0000 0.0000 1
Sc Sc1 4 0.2500 0.2500 0.2500 1
Cu Cu2 4 0.0000 0.2500 0.6327 1
S S3 8 0.0000 0.0125 0.2512 1
S S4 8 0.2486 0.2500 0.4948 1
]
|
OQMD
|
319628
|
Ac3Fe
|
data_[Ac6Fe2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [7.6568]
_cell_length_b [7.6568]
_cell_length_c [5.4944]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ac3Fe]
_chemical_formula_sum '[Ac6 Fe2]'
_cell_volume [278.9653]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ac Ac0 6 0.1789 0.3578 0.2500 1
Fe Fe1 2 0.3333 0.6667 0.7500 1
]
|
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