Database
stringclasses 6
values | Material ID
stringlengths 4
12
| Reduced Formula
stringlengths 1
25
| CIF
stringlengths 759
8.78k
|
|---|---|---|---|
ALEX_PBE
|
agm002956553
|
Al(ReSi)2
|
data_[Al2Re4Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Re 1.9000 1.3500 0.7125
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.0100]
_cell_length_b [7.0100]
_cell_length_c [2.8904]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Al(ReSi)2]
_chemical_formula_sum '[Al2 Re4 Si4]'
_cell_volume [142.0354]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.0000 0.0000 0.0000 1
Si Si1 4 0.1368 0.3632 0.0000 1
Re Re2 4 0.1587 0.6587 0.5000 1
]
|
ALEX_PBE
|
agm005628950
|
In2Sn3Hg8
|
data_[In2Sn3Hg8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Sn 1.9600 1.4500 0.8300
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5463]
_cell_length_b [7.9740]
_cell_length_c [8.9894]
_cell_angle_alpha [112.8315]
_cell_angle_beta [102.9126]
_cell_angle_gamma [90.7963]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [In2Sn3Hg8]
_chemical_formula_sum '[In2 Sn3 Hg8]'
_cell_volume [354.9089]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 2 0.2701 0.6251 0.5374 1
Sn Sn1 2 0.0312 0.2199 0.0799 1
Sn Sn2 1 0.5000 0.0000 0.0000 1
Hg Hg3 2 0.1009 0.6878 0.2204 1
Hg Hg4 2 0.1976 0.1615 0.3962 1
Hg Hg5 2 0.3498 0.0767 0.6934 1
Hg Hg6 2 0.4359 0.5403 0.8465 1
]
|
ALEX_PBE
|
agm003652187
|
TbDy4Tm5
|
data_[Tb2Dy8Tm10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Dy 1.2200 1.7500 1.1310
Tm 1.2500 1.7500 1.0950
]
_symmetry_space_group_name_H-M [I4]
_cell_length_a [10.1058]
_cell_length_b [10.1058]
_cell_length_c [6.2149]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [79]
_chemical_formula_structural [TbDy4Tm5]
_chemical_formula_sum '[Tb2 Dy8 Tm10]'
_cell_volume [634.7145]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 2 0.0000 0.0000 0.7785 1
Dy Dy1 8 0.0487 0.3472 0.5483 1
Tm Tm2 8 0.1448 0.2321 0.0501 1
Tm Tm3 2 0.0000 0.0000 0.3178 1
]
|
OQMD
|
862342
|
HoHfCu
|
data_[Ho4Hf4Cu4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Hf 1.3000 1.5500 0.8500
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.4715]
_cell_length_b [6.4715]
_cell_length_c [6.4715]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [HoHfCu]
_chemical_formula_sum '[Ho4 Hf4 Cu4]'
_cell_volume [271.0302]
_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 0.2500 0.2500 0.2500 1
Hf Hf1 4 0.0000 0.0000 0.0000 1
Cu Cu2 4 0.2500 0.2500 0.7500 1
]
|
ALEX_PBE
|
agm005637686
|
Pm2Sm6Ho
|
data_[Pm2Sm6Ho1]
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
Ho 1.2300 1.7500 1.0410
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [9.8904]
_cell_length_b [9.8904]
_cell_length_c [3.5385]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [Pm2Sm6Ho]
_chemical_formula_sum '[Pm2 Sm6 Ho1]'
_cell_volume [299.7643]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pm Pm0 2 0.3333 0.6667 0.0000 1
Sm Sm1 6 0.0000 0.3315 0.5000 1
Ho Ho2 1 0.0000 0.0000 0.0000 1
]
|
ALEX_SCAN
|
agm003188527
|
ZnRh
|
data_[Zn4Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.4819]
_cell_length_b [2.7649]
_cell_length_c [4.4217]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.2528]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ZnRh]
_chemical_formula_sum '[Zn4 Rh4]'
_cell_volume [106.5074]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.1187 0.0000 0.2946 1
Rh Rh1 4 0.1304 0.5000 0.7981 1
]
|
ALEX_PBE
|
agm003337927
|
K3In2O4
|
data_[K12In8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.5535]
_cell_length_b [10.4941]
_cell_length_c [6.2182]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.5796]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K3In2O4]
_chemical_formula_sum '[K12 In8 O16]'
_cell_volume [753.1579]
_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 0.1049 0.1910 0.5473 1
K K1 4 0.0000 0.4251 0.2500 1
In In2 8 0.2411 0.3935 0.9296 1
O O3 8 0.1215 0.2428 0.0140 1
O O4 8 0.1962 0.4361 0.5969 1
]
|
ALEX_PBE
|
agm005698307
|
Na3Ge6Pt5
|
data_[Na6Ge12Pt10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ge 2.0100 1.2500 0.7700
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [4.2005]
_cell_length_b [13.1036]
_cell_length_c [9.2349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Na3Ge6Pt5]
_chemical_formula_sum '[Na6 Ge12 Pt10]'
_cell_volume [508.2996]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.3023 0.2523 1
Na Na1 2 0.0000 0.0000 0.2395 1
Ge Ge2 4 0.0000 0.1586 0.5183 1
Ge Ge3 4 0.0000 0.3143 0.9088 1
Ge Ge4 2 0.0000 0.5000 0.1041 1
Ge Ge5 2 0.0000 0.5000 0.4706 1
Pt Pt6 4 0.0000 0.1169 0.9612 1
Pt Pt7 4 0.0000 0.3414 0.6317 1
Pt Pt8 2 0.0000 0.0000 0.6897 1
]
|
MP
|
mp-1228254
|
Ba5Co4PtClO13
|
data_[Ba10Co8Pt2Cl2O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Co 1.8800 1.3500 0.7683
Pt 2.2800 1.3500 0.8050
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.8267]
_cell_length_b [5.8267]
_cell_length_c [25.3445]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ba5Co4PtClO13]
_chemical_formula_sum '[Ba10 Co8 Pt2 Cl2 O26]'
_cell_volume [745.1829]
_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 4 0.3333 0.6667 0.0405 1
Ba Ba1 4 0.3333 0.6667 0.6296 1
Ba Ba2 2 0.0000 0.0000 0.2500 1
Co Co3 4 0.0000 0.0000 0.1069 1
Co Co4 4 0.3333 0.6667 0.1779 1
Pt Pt5 2 0.0000 0.0000 0.0000 1
Cl Cl6 2 0.3333 0.6667 0.7500 1
O O7 12 0.1530 0.8470 0.5518 1
O O8 12 0.1631 0.3262 0.1514 1
O O9 2 0.3333 0.6667 0.2500 1
]
|
QE_TB
|
JQE-858615
|
ZrGe
|
data_[Zr8Ge8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [6.0361]
_cell_length_b [6.0361]
_cell_length_c [6.0361]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [ZrGe]
_chemical_formula_sum '[Zr8 Ge8]'
_cell_volume [219.9205]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 8 0.0000 0.0000 0.5000 1
Ge Ge1 8 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm004852165
|
SrTl2GeS4
|
data_[Sr4Tl8Ge4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Tl 1.6200 1.9000 1.3325
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [8.1417]
_cell_length_b [8.4751]
_cell_length_c [11.5390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [SrTl2GeS4]
_chemical_formula_sum '[Sr4 Tl8 Ge4 S16]'
_cell_volume [796.2195]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.0000 1
Tl Tl1 4 0.0000 0.0000 0.5000 1
Tl Tl2 4 0.2500 0.2500 0.7500 1
Ge Ge3 4 0.2500 0.2500 0.2500 1
S S4 8 0.0000 0.0351 0.2546 1
S S5 8 0.2475 0.2500 0.4818 1
]
|
ALEX_PBE
|
agm002964489
|
In2CCl2
|
data_[In4C2Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [6.5204]
_cell_length_b [6.5204]
_cell_length_c [5.5533]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [In2CCl2]
_chemical_formula_sum '[In4 C2 Cl4]'
_cell_volume [236.1015]
_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 4 0.1857 0.6857 0.5000 1
C C1 2 0.0000 0.0000 0.0000 1
Cl Cl2 4 0.2069 0.2931 0.0000 1
]
|
ALEX_PBE
|
agm003026947
|
Ir2OsW2
|
data_[Ir4Os2W4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ir 2.2000 1.3500 0.7650
Os 2.2000 1.3000 0.6730
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.4926]
_cell_length_b [7.4926]
_cell_length_c [2.8084]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Ir2OsW2]
_chemical_formula_sum '[Ir4 Os2 W4]'
_cell_volume [157.6616]
_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
[
Ir Ir0 4 0.1261 0.3739 0.0000 1
Os Os1 2 0.0000 0.0000 0.0000 1
W W2 4 0.1716 0.6716 0.5000 1
]
|
OQMD
|
711449
|
NaB3O5
|
data_[Na16B48O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.4185]
_cell_length_b [7.7524]
_cell_length_c [18.0117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaB3O5]
_chemical_formula_sum '[Na16 B48 O80]'
_cell_volume [1175.5179]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0624 0.2500 0.0299 1
Na Na1 4 0.0798 0.7500 0.4630 1
Na Na2 4 0.2091 0.2500 0.3748 1
Na Na3 4 0.2418 0.7500 0.1629 1
B B4 8 0.0942 0.5762 0.6139 1
B B5 8 0.1106 0.5812 0.3080 1
B B6 8 0.1133 0.0795 0.8873 1
B B7 8 0.1167 0.0780 0.1737 1
B B8 8 0.1329 0.5801 0.7545 1
B B9 8 0.2481 0.0804 0.5069 1
O O10 8 0.0353 0.5447 0.3777 1
O O11 8 0.0429 0.0482 0.2507 1
O O12 8 0.0520 0.5516 0.1250 1
O O13 8 0.1606 0.5553 0.9456 1
O O14 8 0.1827 0.5532 0.5448 1
O O15 8 0.2071 0.5322 0.6820 1
O O16 8 0.2073 0.0351 0.8140 1
O O17 4 0.0416 0.7500 0.6185 1
O O18 4 0.0926 0.7500 0.2788 1
O O19 4 0.0962 0.2500 0.1490 1
O O20 4 0.1569 0.2500 0.9123 1
O O21 4 0.1684 0.7500 0.7734 1
O O22 4 0.2102 0.2500 0.5294 1
]
|
ALEX_SCAN
|
agm002365918
|
Ba2ErScO6
|
data_[Ba4Er2Sc2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Er 1.2400 1.7500 1.0300
Sc 1.3600 1.6000 0.8850
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [5.9865]
_cell_length_b [5.9865]
_cell_length_c [8.5333]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Ba2ErScO6]
_chemical_formula_sum '[Ba4 Er2 Sc2 O12]'
_cell_volume [305.8142]
_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 4 0.0000 0.5000 0.2500 1
Er Er1 2 0.0000 0.0000 0.0000 1
Sc Sc2 2 0.0000 0.0000 0.5000 1
O O3 8 0.2108 0.2763 0.5000 1
O O4 4 0.0000 0.0000 0.2562 1
]
|
ALEX_PBE
|
agm005885005
|
Mg(Sc4Cd)3
|
data_[Mg1Sc12Cd3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Sc 1.3600 1.6000 0.8850
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.5253]
_cell_length_b [4.5253]
_cell_length_c [18.1372]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg(Sc4Cd)3]
_chemical_formula_sum '[Mg1 Sc12 Cd3]'
_cell_volume [371.4154]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.0000 0.0000 0.0000 1
Sc Sc1 4 0.0000 0.5000 0.1280 1
Sc Sc2 4 0.0000 0.5000 0.3763 1
Sc Sc3 2 0.5000 0.5000 0.2520 1
Sc Sc4 1 0.5000 0.5000 0.0000 1
Sc Sc5 1 0.5000 0.5000 0.5000 1
Cd Cd6 2 0.0000 0.0000 0.2524 1
Cd Cd7 1 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm005854976
|
Sm3ZnRh
|
data_[Sm24Zn8Rh8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Zn 1.6500 1.3500 0.8800
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [6.4121]
_cell_length_b [9.6619]
_cell_length_c [16.2919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Sm3ZnRh]
_chemical_formula_sum '[Sm24 Zn8 Rh8]'
_cell_volume [1009.3262]
_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
[
Sm Sm0 16 0.0000 0.1846 0.3977 1
Sm Sm1 8 0.0000 0.0000 0.1956 1
Zn Zn2 8 0.1937 0.0000 0.0000 1
Rh Rh3 8 0.2500 0.2500 0.2500 1
]
|
ALEX_PBE
|
agm004701869
|
Sr3U3MnAs8
|
data_[Sr9U9Mn3As24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
U 1.3800 1.7500 0.9913
Mn 1.5500 1.4000 0.6483
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.2090]
_cell_length_b [8.2090]
_cell_length_c [21.7187]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sr3U3MnAs8]
_chemical_formula_sum '[Sr9 U9 Mn3 As24]'
_cell_volume [1267.4894]
_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 9 0.0000 0.5000 0.0000 1
U U1 9 0.0000 0.5000 0.5000 1
Mn Mn2 3 0.0000 0.0000 0.5000 1
As As3 18 0.0160 0.5080 0.2335 1
As As4 6 0.0000 0.0000 0.2397 1
]
|
MP
|
mp-541722
|
CsBa2Br5
|
data_[Cs4Ba8Br20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ba 0.8900 2.1500 1.4900
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.1534]
_cell_length_b [8.8327]
_cell_length_c [14.1682]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2546]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsBa2Br5]
_chemical_formula_sum '[Cs4 Ba8 Br20]'
_cell_volume [1270.6183]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0108 0.5571 0.3334 1
Ba Ba1 4 0.2534 0.0685 0.4927 1
Ba Ba2 4 0.4999 0.5280 0.3225 1
Br Br3 4 0.0362 0.6747 0.0776 1
Br Br4 4 0.2759 0.1897 0.7170 1
Br Br5 4 0.2881 0.0491 0.9978 1
Br Br6 4 0.2891 0.6631 0.8127 1
Br Br7 4 0.4618 0.6628 0.0990 1
]
|
ALEX_PBE
|
agm001018543
|
TeNF
|
data_[Te4N4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.2954]
_cell_length_b [3.1221]
_cell_length_c [10.3288]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.5361]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TeNF]
_chemical_formula_sum '[Te4 N4 F4]'
_cell_volume [266.6719]
_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
[
Te Te0 4 0.1253 0.5000 0.6075 1
N N1 4 0.0526 0.0000 0.9698 1
F F2 4 0.0836 0.5000 0.2951 1
]
|
ALEX_SCAN
|
agm001449879
|
Al2AgPF
|
data_[Al2Ag1P1F1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.9028]
_cell_length_b [4.9028]
_cell_length_c [4.5978]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Al2AgPF]
_chemical_formula_sum '[Al2 Ag1 P1 F1]'
_cell_volume [110.5200]
_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
[
Al Al0 2 0.0000 0.5000 0.0000 1
Ag Ag1 1 0.0000 0.0000 0.0000 1
P P2 1 0.0000 0.0000 0.5000 1
F F3 1 0.5000 0.5000 0.5000 1
]
|
JARVIS-DFT
|
JVASP-118595
|
LaN
|
data_[La2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.8117]
_cell_length_b [5.1509]
_cell_length_c [3.8038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [LaN]
_chemical_formula_sum '[La2 N2]'
_cell_volume [74.6822]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0000 0.5000 0.6098 1
N N1 2 0.0000 0.0000 0.6828 1
]
|
ALEX_PBE
|
agm004171258
|
AsIr2Pb
|
data_[As3Ir6Pb3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Ir 2.2000 1.3500 0.7650
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.0495]
_cell_length_b [3.0495]
_cell_length_c [30.3135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [AsIr2Pb]
_chemical_formula_sum '[As3 Ir6 Pb3]'
_cell_volume [244.1366]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
As As0 3 0.0000 0.0000 0.7239 1
Ir Ir1 3 0.0000 0.0000 0.2606 1
Ir Ir2 3 0.0000 0.0000 0.9995 1
Pb Pb3 3 0.0000 0.0000 0.5160 1
]
|
ALEX_SCAN
|
agm004143213
|
Al2FeSe
|
data_[Al6Fe3Se3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.0373]
_cell_length_b [3.0373]
_cell_length_c [22.6427]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Al2FeSe]
_chemical_formula_sum '[Al6 Fe3 Se3]'
_cell_volume [180.8932]
_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
[
Al Al0 6 0.0000 0.0000 0.7574 1
Fe Fe1 3 -0.0000 -0.0000 0.5000 1
Se Se2 3 0.0000 0.0000 0.0000 1
]
|
MP
|
mp-1661621
|
Li2TiCo3O8
|
data_[Li4Ti2Co6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.7470]
_cell_length_b [5.7691]
_cell_length_c [9.3658]
_cell_angle_alpha [91.1968]
_cell_angle_beta [90.2939]
_cell_angle_gamma [119.6914]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2TiCo3O8]
_chemical_formula_sum '[Li4 Ti2 Co6 O16]'
_cell_volume [269.6470]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0004 0.0049 0.9950 1
Li Li1 1 0.3356 0.6740 0.8893 1
Li Li2 1 0.6652 0.3269 0.3994 1
Li Li3 1 0.9989 0.9952 0.4958 1
Ti Ti4 1 0.3175 0.6435 0.5001 1
Ti Ti5 1 0.6656 0.3325 0.9935 1
Co Co6 1 0.1677 0.8288 0.2121 1
Co Co7 1 0.1773 0.3452 0.2162 1
Co Co8 1 0.3401 0.1695 0.7152 1
Co Co9 1 0.6593 0.8408 0.2190 1
Co Co10 1 0.8288 0.6582 0.7150 1
Co Co11 1 0.8292 0.1687 0.7143 1
O O12 1 0.0007 0.0002 0.8059 1
O O13 1 0.0215 0.0202 0.3041 1
O O14 1 0.0372 0.5002 0.3448 1
O O15 1 0.1572 0.8249 0.6010 1
O O16 1 0.1636 0.3260 0.6017 1
O O17 1 0.3144 0.6478 0.1092 1
O O18 1 0.3423 0.1894 0.0912 1
O O19 1 0.4707 0.5050 0.3399 1
O O20 1 0.4762 0.9587 0.3403 1
O O21 1 0.5250 0.0460 0.8361 1
O O22 1 0.5267 0.4892 0.8319 1
O O23 1 0.6640 0.3305 0.6119 1
O O24 1 0.6690 0.8251 0.5989 1
O O25 1 0.8395 0.6781 0.0974 1
O O26 1 0.8443 0.1828 0.0973 1
O O27 1 0.9620 0.4872 0.8314 1
]
|
ALEX_PBE
|
agm005779747
|
Sm6Pb2C
|
data_[Sm24Pb8C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Pb 2.3300 1.8000 1.1225
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.0634]
_cell_length_b [10.0634]
_cell_length_c [10.0634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Sm6Pb2C]
_chemical_formula_sum '[Sm24 Pb8 C4]'
_cell_volume [1019.1394]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 24 0.0000 0.0000 0.2449 1
Pb Pb1 8 0.2500 0.2500 0.2500 1
C C2 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm003409575
|
TmGa3Ru2
|
data_[Tm4Ga12Ru8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Ga 1.8100 1.3000 0.7600
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [9.0808]
_cell_length_b [7.9067]
_cell_length_c [5.8236]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [TmGa3Ru2]
_chemical_formula_sum '[Tm4 Ga12 Ru8]'
_cell_volume [418.1309]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 4 0.0000 0.3689 0.2500 1
Ga Ga1 8 0.1720 0.2714 0.7500 1
Ga Ga2 4 0.0000 0.0045 0.7500 1
Ru Ru3 8 0.2265 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm001667083
|
TlSnHPb2
|
data_[Tl1Sn1H1Pb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.2541]
_cell_length_b [5.2541]
_cell_length_c [4.5332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [TlSnHPb2]
_chemical_formula_sum '[Tl1 Sn1 H1 Pb2]'
_cell_volume [125.1400]
_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 0.5000 1
Sn Sn1 1 0.0000 0.0000 0.5000 1
H H2 1 0.0000 0.0000 0.0000 1
Pb Pb3 2 0.0000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm005202208
|
TbGeHIr
|
data_[Tb2Ge2H2Ir2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ge 2.0100 1.2500 0.7700
H 2.2000 0.2500 0.0000
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.1085]
_cell_length_b [4.1085]
_cell_length_c [7.2715]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [TbGeHIr]
_chemical_formula_sum '[Tb2 Ge2 H2 Ir2]'
_cell_volume [122.7430]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 2 0.0000 0.5000 0.6592 1
Ge Ge1 2 0.0000 0.5000 0.1952 1
Ir Ir2 2 0.0000 0.0000 0.0000 1
H H3 2 0.0000 0.0000 0.5000 1
]
|
OQMD
|
321622
|
Mg3Ru
|
data_[Mg6Ru2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.9029]
_cell_length_b [5.9029]
_cell_length_c [4.6724]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Mg3Ru]
_chemical_formula_sum '[Mg6 Ru2]'
_cell_volume [140.9932]
_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 6 0.1750 0.3499 0.2500 1
Ru Ru1 2 0.3333 0.6667 0.7500 1
]
|
OQMD
|
542671
|
BeRe2Ni
|
data_[Be4Re8Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Re 1.9000 1.3500 0.7125
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.7800]
_cell_length_b [5.7800]
_cell_length_c [5.7800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [BeRe2Ni]
_chemical_formula_sum '[Be4 Re8 Ni4]'
_cell_volume [193.0987]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 4 0.0000 0.0000 0.5000 1
Re Re1 8 0.2500 0.2500 0.2500 1
Ni Ni2 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm004751854
|
SrCu(SiPt)2
|
data_[Sr1Cu1Si2Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.2017]
_cell_length_b [4.2017]
_cell_length_c [7.2664]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [SrCu(SiPt)2]
_chemical_formula_sum '[Sr1 Cu1 Si2 Pt2]'
_cell_volume [111.0983]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.0000 0.0000 0.0000 1
Si Si1 2 0.3333 0.6667 0.6786 1
Cu Cu2 1 0.0000 0.0000 0.5000 1
Pt Pt3 2 0.3333 0.6667 0.3252 1
]
|
ALEX_PBE
|
agm004423541
|
MgP2W
|
data_[Mg4P8W4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.2130]
_cell_length_b [6.2130]
_cell_length_c [6.2130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [MgP2W]
_chemical_formula_sum '[Mg4 P8 W4]'
_cell_volume [239.8254]
_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
P P1 4 0.0000 0.0000 0.5000 1
P P2 4 0.2500 0.2500 0.2500 1
W W3 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm001947471
|
Pa2BeS
|
data_[Pa6Be3S3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pa 1.5000 1.8000 1.0400
Be 1.5700 1.0500 0.5900
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0017]
_cell_length_b [4.0017]
_cell_length_c [18.3053]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Pa2BeS]
_chemical_formula_sum '[Pa6 Be3 S3]'
_cell_volume [253.8643]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pa Pa0 6 0.0000 0.0000 0.2538 1
Be Be1 3 0.0000 0.0000 0.0000 1
S S2 3 -0.0000 -0.0000 0.5000 1
]
|
ALEX_PBE
|
agm005511972
|
Ta2Se
|
data_[Ta8Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [6.1124]
_cell_length_b [6.1124]
_cell_length_c [6.1124]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Ta2Se]
_chemical_formula_sum '[Ta8 Se4]'
_cell_volume [228.3704]
_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 0.1325 0.6325 0.8675 1
Se Se1 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm004990766
|
YUSe2N
|
data_[Y2U2Se4N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
U 1.3800 1.7500 0.9913
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.9201]
_cell_length_b [3.9201]
_cell_length_c [14.5323]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [YUSe2N]
_chemical_formula_sum '[Y2 U2 Se4 N2]'
_cell_volume [223.3174]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.0000 0.5000 0.1231 1
U U1 2 0.0000 0.5000 0.5787 1
Se Se2 2 0.0000 0.5000 0.3125 1
Se Se3 2 0.0000 0.5000 0.9111 1
N N4 2 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm004185984
|
CdHgP2
|
data_[Cd2Hg2P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Hg 2.0000 1.5000 1.2450
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [4.3545]
_cell_length_b [4.3545]
_cell_length_c [8.3144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [CdHgP2]
_chemical_formula_sum '[Cd2 Hg2 P4]'
_cell_volume [157.6534]
_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
[
Cd Cd0 2 0.0000 0.5000 0.7500 1
Hg Hg1 2 0.0000 0.0000 0.5000 1
P P2 2 0.0000 0.0000 0.0000 1
P P3 2 0.0000 0.5000 0.2500 1
]
|
ALEX_PBE
|
agm005209260
|
YSiNiN
|
data_[Y2Si2Ni2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.6520]
_cell_length_b [3.6520]
_cell_length_c [8.2618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [YSiNiN]
_chemical_formula_sum '[Y2 Si2 Ni2 N2]'
_cell_volume [110.1860]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.0000 0.5000 0.8467 1
Si Si1 2 0.0000 0.5000 0.3383 1
Ni Ni2 2 0.0000 0.0000 0.5000 1
N N3 2 0.0000 0.5000 0.1249 1
]
|
ALEX_PBE
|
agm004532992
|
Sm2BeGa4Au3
|
data_[Sm2Be1Ga4Au3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Be 1.5700 1.0500 0.5900
Ga 1.8100 1.3000 0.7600
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.2348]
_cell_length_b [4.2348]
_cell_length_c [10.9414]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Sm2BeGa4Au3]
_chemical_formula_sum '[Sm2 Be1 Ga4 Au3]'
_cell_volume [196.2196]
_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 2 0.0000 0.5000 0.2368 1
Be Be1 1 0.5000 0.5000 0.0000 1
Ga Ga2 2 0.0000 0.5000 0.8726 1
Ga Ga3 1 0.0000 0.0000 0.5000 1
Ga Ga4 1 0.5000 0.5000 0.5000 1
Au Au5 2 0.0000 0.5000 0.6418 1
Au Au6 1 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm001105590
|
Ca3PmH
|
data_[Ca3Pm1H1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Pm 1.1300 1.8500 1.1100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.3052]
_cell_length_b [5.3052]
_cell_length_c [5.3052]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Ca3PmH]
_chemical_formula_sum '[Ca3 Pm1 H1]'
_cell_volume [149.3188]
_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 3 0.0000 0.0000 0.5000 1
Pm Pm1 1 0.5000 0.5000 0.5000 1
H H2 1 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm005595406
|
Ag2HPd6
|
data_[Ag8H4Pd24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.0391]
_cell_length_b [8.0391]
_cell_length_c [8.0391]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ag2HPd6]
_chemical_formula_sum '[Ag8 H4 Pd24]'
_cell_volume [519.5490]
_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
Pd Pd1 24 0.0000 0.0000 0.2478 1
H H2 4 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm001281950
|
Cs3F
|
data_[Cs6F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [4.2201]
_cell_length_b [14.5443]
_cell_length_c [8.5048]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Cs3F]
_chemical_formula_sum '[Cs6 F2]'
_cell_volume [522.0159]
_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 0.3595 0.4031 1
Cs Cs1 2 0.0000 0.5000 0.8179 1
F F2 2 0.0000 0.0000 0.0427 1
]
|
ALEX_PBE
|
agm004669348
|
K3Tl(CuBr4)2
|
data_[K3Tl1Cu2Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tl 1.6200 1.9000 1.3325
Cu 1.9000 1.3500 0.8200
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [7.8264]
_cell_length_b [7.8264]
_cell_length_c [9.3760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [K3Tl(CuBr4)2]
_chemical_formula_sum '[K3 Tl1 Cu2 Br8]'
_cell_volume [497.3572]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.3333 0.6667 0.6058 1
K K1 1 0.0000 0.0000 0.0000 1
Tl Tl2 1 0.0000 0.0000 0.5000 1
Cu Cu3 2 0.3333 0.6667 0.1893 1
Br Br4 6 0.1720 0.3440 0.3107 1
Br Br5 2 0.3333 0.6667 0.9435 1
]
|
ALEX_PBE
|
agm004261042
|
TaPtBr
|
data_[Ta4Pt4Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Pt 2.2800 1.3500 0.8050
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.1428]
_cell_length_b [6.1428]
_cell_length_c [6.1428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [TaPtBr]
_chemical_formula_sum '[Ta4 Pt4 Br4]'
_cell_volume [231.7938]
_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 4 0.2500 0.2500 0.2500 1
Pt Pt1 4 0.2500 0.2500 0.7500 1
Br Br2 4 0.0000 0.0000 0.0000 1
]
|
OQMD
|
1045436
|
HfBe2Cr
|
data_[Hf4Be8Cr4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Be 1.5700 1.0500 0.5900
Cr 1.6600 1.4000 0.9400
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.0399]
_cell_length_b [6.0399]
_cell_length_c [6.0399]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [HfBe2Cr]
_chemical_formula_sum '[Hf4 Be8 Cr4]'
_cell_volume [220.3391]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 4 0.2500 0.2500 0.7500 1
Be Be1 4 0.0000 0.0000 0.0000 1
Be Be2 4 0.2500 0.2500 0.2500 1
Cr Cr3 4 0.0000 0.0000 0.5000 1
]
|
ALEX_SCAN
|
agm004169135
|
Li2BeOs
|
data_[Li2Be1Os1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Be 1.5700 1.0500 0.5900
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [2.5213]
_cell_length_b [4.4825]
_cell_length_c [4.1953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.6114]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Li2BeOs]
_chemical_formula_sum '[Li2 Be1 Os1]'
_cell_volume [47.3206]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.2817 0.0000 0.7580 1
Be Be1 1 0.5000 0.5000 0.5000 1
Os Os2 1 0.0000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm001639086
|
RbLi2MgGe
|
data_[Rb1Li2Mg1Ge1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.2752]
_cell_length_b [5.2752]
_cell_length_c [5.2963]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [RbLi2MgGe]
_chemical_formula_sum '[Rb1 Li2 Mg1 Ge1]'
_cell_volume [147.3853]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.5000 0.5000 0.5000 1
Li Li1 2 0.0000 0.5000 0.0000 1
Mg Mg2 1 0.0000 0.0000 0.5000 1
Ge Ge3 1 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm003862360
|
NiAs2Au
|
data_[Ni2As4Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
As 2.1800 1.1500 0.6600
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.3385]
_cell_length_b [3.7011]
_cell_length_c [6.2776]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8982]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NiAs2Au]
_chemical_formula_sum '[Ni2 As4 Au2]'
_cell_volume [140.9086]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.0000 0.0000 0.5000 1
As As1 4 0.2192 0.5000 0.6947 1
Au Au2 2 0.0000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm004817918
|
Ce2YScSb4
|
data_[Ce2Y1Sc1Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Y 1.2200 1.8000 1.0400
Sc 1.3600 1.6000 0.8850
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.5829]
_cell_length_b [4.3969]
_cell_length_c [7.6171]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5575]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ce2YScSb4]
_chemical_formula_sum '[Ce2 Y1 Sc1 Sb4]'
_cell_volume [239.3116]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 1 0.0000 0.0000 0.5000 1
Ce Ce1 1 0.0000 0.5000 0.0000 1
Y Y2 1 0.5000 0.5000 0.5000 1
Sc Sc3 1 0.5000 0.0000 0.0000 1
Sb Sb4 2 0.2607 0.0000 0.2465 1
Sb Sb5 2 0.2658 0.5000 0.7623 1
]
|
ALEX_PBE
|
agm006184108
|
NiTe4
|
data_[Ni1Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.0810]
_cell_length_b [5.0810]
_cell_length_c [5.0810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [NiTe4]
_chemical_formula_sum '[Ni1 Te4]'
_cell_volume [131.1773]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 1 0.0000 0.0000 0.0000 1
Te Te1 3 0.0000 0.0000 0.5000 1
Te Te2 1 0.5000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm005625232
|
ScPd2Au3
|
data_[Sc8Pd16Au24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Pd 2.2000 1.4000 0.8462
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [5.7739]
_cell_length_b [8.2809]
_cell_length_c [17.3899]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [ScPd2Au3]
_chemical_formula_sum '[Sc8 Pd16 Au24]'
_cell_volume [831.4719]
_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
[
Sc Sc0 8 0.0000 0.0000 0.5000 1
Pd Pd1 16 0.0000 0.0000 0.3306 1
Au Au2 16 0.0000 0.0000 0.1648 1
Au Au3 8 0.0000 0.0000 0.0000 1
]
|
QE_TB
|
JQE-596647
|
MgTaRh2
|
data_[Mg1Ta1Rh2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ta 1.5000 1.4500 0.8200
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.2642]
_cell_length_b [3.2642]
_cell_length_c [5.0721]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [MgTaRh2]
_chemical_formula_sum '[Mg1 Ta1 Rh2]'
_cell_volume [54.0423]
_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 0.5885 1
Ta Ta1 1 0.0000 0.0000 0.9114 1
Rh Rh2 1 0.0000 0.0000 0.4177 1
Rh Rh3 1 0.5000 0.5000 0.0924 1
]
|
ALEX_PBE
|
agm005698401
|
BeAlCu
|
data_[Be4Al4Cu4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Al 1.6100 1.2500 0.6750
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [4.5268]
_cell_length_b [4.8177]
_cell_length_c [6.3916]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [BeAlCu]
_chemical_formula_sum '[Be4 Al4 Cu4]'
_cell_volume [139.3938]
_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
Al Al1 4 0.0000 0.2500 0.6208 1
Cu Cu2 4 0.0000 0.0000 0.0000 1
]
|
QE_TB
|
JQE-817760
|
TlP2
|
data_[Tl2P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [3.4397]
_cell_length_b [9.3982]
_cell_length_c [4.6047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.9805]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TlP2]
_chemical_formula_sum '[Tl2 P4]'
_cell_volume [148.4978]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 2 0.4965 0.5000 0.9690 1
P P1 4 0.1284 0.1817 0.4746 1
]
|
ALEX_SCAN
|
agm002320509
|
PaSnTe2
|
data_[Pa4Sn4Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pa 1.5000 1.8000 1.0400
Sn 1.9600 1.4500 0.8300
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.5106]
_cell_length_b [7.5106]
_cell_length_c [7.5106]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [PaSnTe2]
_chemical_formula_sum '[Pa4 Sn4 Te8]'
_cell_volume [423.6651]
_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 0.0000 1
Sn Sn1 4 0.0000 0.0000 0.5000 1
Te Te2 8 0.2500 0.2500 0.2500 1
]
|
ALEX_PBE
|
agm005977911
|
Y4Zn2Ga
|
data_[Y12Zn6Ga3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Zn 1.6500 1.3500 0.8800
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.0159]
_cell_length_b [5.0159]
_cell_length_c [24.4370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Y4Zn2Ga]
_chemical_formula_sum '[Y12 Zn6 Ga3]'
_cell_volume [532.4567]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 6 0.0000 0.0000 0.1271 1
Y Y1 6 0.0000 0.0000 0.3787 1
Zn Zn2 6 0.0000 0.0000 0.2512 1
Ga Ga3 3 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm004124653
|
Fe2HgBr
|
data_[Fe2Hg1Br1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Hg 2.0000 1.5000 1.2450
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.2034]
_cell_length_b [3.2034]
_cell_length_c [7.6531]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Fe2HgBr]
_chemical_formula_sum '[Fe2 Hg1 Br1]'
_cell_volume [78.5333]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 1 0.0000 0.0000 0.0448 1
Fe Fe1 1 0.5000 0.5000 0.1916 1
Hg Hg2 1 0.0000 0.0000 0.4177 1
Br Br3 1 0.5000 0.5000 0.8459 1
]
|
ALEX_PBE
|
agm006093237
|
PmNi4P3
|
data_[Pm1Ni4P3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.8685]
_cell_length_b [3.8685]
_cell_length_c [7.3242]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [PmNi4P3]
_chemical_formula_sum '[Pm1 Ni4 P3]'
_cell_volume [109.6074]
_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
Ni Ni1 4 0.0000 0.5000 0.1740 1
P P2 2 0.5000 0.5000 0.3376 1
P P3 1 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm004276393
|
HgMoSe2
|
data_[Hg2Mo2Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Mo 2.1600 1.4500 0.7750
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [2.9844]
_cell_length_b [5.2200]
_cell_length_c [11.9152]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [HgMoSe2]
_chemical_formula_sum '[Hg2 Mo2 Se4]'
_cell_volume [185.6243]
_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 0.0000 0.5000 0.0000 1
Mo Mo1 2 0.0000 0.5000 0.5000 1
Se Se2 4 0.0000 0.0000 0.1713 1
]
|
ALEX_PBE
|
agm003427041
|
Ce3DySb2
|
data_[Ce12Dy4Sb8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Dy 1.2200 1.7500 1.1310
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.3220]
_cell_length_b [4.1250]
_cell_length_c [9.5025]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.7235]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce3DySb2]
_chemical_formula_sum '[Ce12 Dy4 Sb8]'
_cell_volume [667.1876]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.0701 0.0000 0.6168 1
Ce Ce1 4 0.1330 0.5000 0.4897 1
Ce Ce2 4 0.2037 0.5000 0.9240 1
Dy Dy3 4 0.1007 0.0000 0.1143 1
Sb Sb4 4 0.0193 0.5000 0.8303 1
Sb Sb5 4 0.2369 0.5000 0.2799 1
]
|
ALEX_PBE
|
agm005137684
|
Np2CuB2Ir5
|
data_[Np4Cu2B4Ir10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Np 1.3600 1.7500 1.0000
Cu 1.9000 1.3500 0.8200
B 2.0400 0.8500 0.4100
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [9.2924]
_cell_length_b [9.2924]
_cell_length_c [3.3717]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Np2CuB2Ir5]
_chemical_formula_sum '[Np4 Cu2 B4 Ir10]'
_cell_volume [291.1483]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Np Np0 4 0.1774 0.3226 0.0000 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
B B2 4 0.1229 0.6229 0.0000 1
Ir Ir3 8 0.0704 0.7852 0.5000 1
Ir Ir4 2 0.0000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm005710036
|
Li2CdPb3
|
data_[Li8Cd4Pb12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cd 1.6900 1.5500 1.0900
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [4.8448]
_cell_length_b [8.4898]
_cell_length_c [14.3433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Li2CdPb3]
_chemical_formula_sum '[Li8 Cd4 Pb12]'
_cell_volume [589.9565]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.2500 0.3397 1
Li Li1 4 0.0000 0.2500 0.9833 1
Cd Cd2 4 0.0000 0.2500 0.6716 1
Pb Pb3 8 0.0000 0.0240 0.1642 1
Pb Pb4 4 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm004143727
|
AsW2Br
|
data_[As2W4Br2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
W 2.3600 1.3500 0.7667
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.2744]
_cell_length_b [3.3016]
_cell_length_c [7.7581]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.0417]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [AsW2Br]
_chemical_formula_sum '[As2 W4 Br2]'
_cell_volume [211.1232]
_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
[
As As0 2 0.4931 0.0000 0.6339 1
W W1 2 0.0985 0.0000 0.8992 1
W W2 2 0.2795 0.5000 0.7548 1
Br Br3 2 0.1289 0.0000 0.2121 1
]
|
MP
|
mp-631525
|
KHg2B
|
data_[K4Hg8B4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Hg 2.0000 1.5000 1.2450
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.2958]
_cell_length_b [7.2958]
_cell_length_c [7.2958]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [KHg2B]
_chemical_formula_sum '[K4 Hg8 B4]'
_cell_volume [388.3437]
_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 0.2500 0.2500 0.2500 1
Hg Hg1 4 0.0000 0.0000 0.0000 1
Hg Hg2 4 0.2500 0.2500 0.7500 1
B B3 4 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm001556910
|
NbGaPtS2
|
data_[Nb1Ga1Pt1S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Ga 1.8100 1.3000 0.7600
Pt 2.2800 1.3500 0.8050
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.7568]
_cell_length_b [4.7568]
_cell_length_c [5.1095]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [NbGaPtS2]
_chemical_formula_sum '[Nb1 Ga1 Pt1 S2]'
_cell_volume [115.6126]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 1 0.0000 0.0000 0.0000 1
Ga Ga1 1 0.5000 0.5000 0.5000 1
Pt Pt2 1 0.0000 0.0000 0.5000 1
S S3 2 0.0000 0.5000 0.0000 1
]
|
QE_TB
|
JQE-167549
|
BaYPb
|
data_[Ba1Y1Pb1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [5.2918]
_cell_length_b [5.2918]
_cell_length_c [9.3135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [BaYPb]
_chemical_formula_sum '[Ba1 Y1 Pb1]'
_cell_volume [260.8051]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0000 0.0000 0.3991 1
Y Y1 1 0.0000 0.0000 0.0000 1
Pb Pb2 1 0.0000 0.0000 0.7209 1
]
|
ALEX_PBE
|
agm004831370
|
Ce2ErNpS4
|
data_[Ce2Er1Np1S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Er 1.2400 1.7500 1.0300
Np 1.3600 1.7500 1.0000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.8451]
_cell_length_b [3.9417]
_cell_length_c [6.8513]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4137]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ce2ErNpS4]
_chemical_formula_sum '[Ce2 Er1 Np1 S4]'
_cell_volume [174.3450]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 1 0.0000 0.5000 0.5000 1
Ce Ce1 1 0.5000 0.0000 0.5000 1
Er Er2 1 0.5000 0.5000 0.0000 1
Np Np3 1 0.0000 0.0000 0.0000 1
S S4 2 0.2483 0.5000 0.2381 1
S S5 2 0.2573 0.0000 0.7623 1
]
|
ALEX_PBE
|
agm005173755
|
TbPr2ThSe5
|
data_[Tb1Pr2Th1Se5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Pr 1.1300 1.8500 1.0600
Th 1.3000 1.8000 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.1417]
_cell_length_b [5.1417]
_cell_length_c [10.9492]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [TbPr2ThSe5]
_chemical_formula_sum '[Tb1 Pr2 Th1 Se5]'
_cell_volume [289.4676]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 1 0.0000 0.0000 0.5000 1
Pr Pr1 2 0.5000 0.5000 0.3189 1
Th Th2 1 0.0000 0.0000 0.0000 1
Se Se3 2 0.0000 0.0000 0.2481 1
Se Se4 2 0.0000 0.5000 0.5000 1
Se Se5 1 0.5000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm004708130
|
BaDy3(AsO3)4
|
data_[Ba3Dy9As12O36]
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
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [11.4345]
_cell_length_b [11.4345]
_cell_length_c [8.8487]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [BaDy3(AsO3)4]
_chemical_formula_sum '[Ba3 Dy9 As12 O36]'
_cell_volume [1001.9418]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 3 0.0000 0.0000 0.0000 1
Dy Dy1 9 0.0000 0.5707 0.0000 1
As As2 9 0.0000 0.4103 0.5000 1
As As3 3 0.0000 0.0000 0.5000 1
O O4 18 0.0435 0.1986 0.2114 1
O O5 9 0.0000 0.5666 0.5000 1
O O6 9 0.0000 0.8308 0.5000 1
]
|
ALEX_PBE
|
agm005828517
|
SmErSi3
|
data_[Sm4Er4Si12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Er 1.2400 1.7500 1.0300
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.1823]
_cell_length_b [24.5580]
_cell_length_c [3.9473]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [SmErSi3]
_chemical_formula_sum '[Sm4 Er4 Si12]'
_cell_volume [405.4240]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.0000 0.4294 0.7500 1
Er Er1 4 0.0000 0.2969 0.2500 1
Si Si2 4 0.0000 0.0253 0.7500 1
Si Si3 4 0.0000 0.1206 0.7500 1
Si Si4 4 0.0000 0.1791 0.2500 1
]
|
ALEX_PBE
|
agm005626322
|
Na2NpS3
|
data_[Na8Np4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Np 1.3600 1.7500 1.0000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.9577]
_cell_length_b [12.0475]
_cell_length_c [7.0073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5288]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na2NpS3]
_chemical_formula_sum '[Na8 Np4 S12]'
_cell_volume [553.5902]
_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 0.1601 0.0000 1
Na Na1 2 0.0000 0.0000 0.5000 1
Na Na2 2 0.0000 0.5000 0.0000 1
Np Np3 4 0.0000 0.3329 0.5000 1
S S4 8 0.2455 0.3213 0.2748 1
S S5 4 0.2194 0.5000 0.7273 1
]
|
ALEX_PBE
|
agm005714254
|
La5(TbCd)4
|
data_[La10Tb8Cd8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Tb 1.1000 1.7500 0.9815
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [12.5326]
_cell_length_b [12.5326]
_cell_length_c [5.2776]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [La5(TbCd)4]
_chemical_formula_sum '[La10 Tb8 Cd8]'
_cell_volume [828.9355]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 8 0.0953 0.6026 0.0000 1
La La1 8 0.1120 0.8136 0.5000 1
La La2 2 0.0000 0.0000 0.0000 1
Cd Cd3 8 0.0951 0.2429 0.0000 1
]
|
OQMD
|
487149
|
Nb2FePd
|
data_[Nb8Fe4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Fe 1.8300 1.4000 0.8525
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.2964]
_cell_length_b [6.2964]
_cell_length_c [6.2964]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Nb2FePd]
_chemical_formula_sum '[Nb8 Fe4 Pd4]'
_cell_volume [249.6236]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 8 0.2500 0.2500 0.2500 1
Fe Fe1 4 0.0000 0.0000 0.5000 1
Pd Pd2 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm001154878
|
TmHf2Os
|
data_[Tm1Hf2Os1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Hf 1.3000 1.5500 0.8500
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.2602]
_cell_length_b [3.2602]
_cell_length_c [8.0942]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [TmHf2Os]
_chemical_formula_sum '[Tm1 Hf2 Os1]'
_cell_volume [86.0354]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 1 0.5000 0.5000 0.5000 1
Hf Hf1 2 0.0000 0.0000 0.1983 1
Os Os2 1 0.5000 0.5000 0.0000 1
]
|
OQMD
|
1671156
|
Tm2LuIn3CuNi2
|
data_[Tm4Lu2In6Cu2Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Lu 1.2700 1.7500 1.0010
In 1.7800 1.5500 0.9400
Cu 1.9000 1.3500 0.8200
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [3.7936]
_cell_length_b [12.8010]
_cell_length_c [7.3916]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Tm2LuIn3CuNi2]
_chemical_formula_sum '[Tm4 Lu2 In6 Cu2 Ni4]'
_cell_volume [358.9540]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 4 0.0000 0.2063 0.2063 1
Lu Lu1 2 0.0000 0.0000 0.5874 1
In In2 4 0.5000 0.1293 0.8704 1
In In3 2 0.5000 0.0000 0.2591 1
Cu Cu4 2 0.0000 0.0000 0.9998 1
Ni Ni5 4 0.5000 0.1665 0.5000 1
]
|
ALEX_PBE
|
agm001788290
|
MnAgAsSe2
|
data_[Mn1Ag1As1Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Ag 1.9300 1.6000 1.0867
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.8190]
_cell_length_b [4.8190]
_cell_length_c [4.4970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [MnAgAsSe2]
_chemical_formula_sum '[Mn1 Ag1 As1 Se2]'
_cell_volume [104.4336]
_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 1 0.0000 0.0000 0.0000 1
Ag Ag1 1 0.5000 0.5000 0.5000 1
As As2 1 0.0000 0.0000 0.5000 1
Se Se3 2 0.0000 0.5000 0.0000 1
]
|
OQMD
|
1505188
|
Tm2Lu(Fe2Co)3
|
data_[Tm6Lu3Fe18Co9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Lu 1.2700 1.7500 1.0010
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.9621]
_cell_length_b [4.9621]
_cell_length_c [24.2066]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Tm2Lu(Fe2Co)3]
_chemical_formula_sum '[Tm6 Lu3 Fe18 Co9]'
_cell_volume [516.1732]
_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 6 0.0000 0.0000 0.1422 1
Lu Lu1 3 0.0000 0.0000 0.0000 1
Fe Fe2 18 0.0013 0.5006 0.9180 1
Co Co3 6 0.0000 0.0000 0.3331 1
Co Co4 3 -0.0000 -0.0000 0.5000 1
]
|
ALEX_PBE
|
agm001931127
|
CsPtAu2
|
data_[Cs3Pt3Au6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pt 2.2800 1.3500 0.8050
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.7457]
_cell_length_b [4.7457]
_cell_length_c [19.0477]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CsPtAu2]
_chemical_formula_sum '[Cs3 Pt3 Au6]'
_cell_volume [371.5188]
_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
Pt Pt1 3 0.0000 0.0000 0.0000 1
Au Au2 6 0.0000 0.0000 0.3237 1
]
|
ALEX_SCAN
|
agm002318518
|
GdTiSi3
|
data_[Gd2Ti2Si6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.0056]
_cell_length_b [6.0056]
_cell_length_c [5.6522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [GdTiSi3]
_chemical_formula_sum '[Gd2 Ti2 Si6]'
_cell_volume [176.5435]
_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 0.3333 0.6667 0.7500 1
Ti Ti1 2 0.0000 0.0000 0.0000 1
Si Si2 6 0.2009 0.4019 0.2500 1
]
|
ALEX_SCAN
|
agm002272840
|
HfFeNi4
|
data_[Hf4Fe4Ni16]
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
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.6171]
_cell_length_b [6.6171]
_cell_length_c [6.6171]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [HfFeNi4]
_chemical_formula_sum '[Hf4 Fe4 Ni16]'
_cell_volume [289.7411]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 4 0.0000 0.0000 0.0000 1
Fe Fe1 4 0.2500 0.2500 0.2500 1
Ni Ni2 16 0.1242 0.1242 0.6242 1
]
|
ALEX_PBE
|
agm005195664
|
TbHoMgOs
|
data_[Tb1Ho1Mg1Os1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ho 1.2300 1.7500 1.0410
Mg 1.3100 1.5000 0.8600
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.3990]
_cell_length_b [3.3990]
_cell_length_c [8.4900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [TbHoMgOs]
_chemical_formula_sum '[Tb1 Ho1 Mg1 Os1]'
_cell_volume [98.0866]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 1 0.5000 0.5000 0.7670 1
Ho Ho1 1 0.5000 0.5000 0.3755 1
Mg Mg2 1 0.0000 0.0000 0.0734 1
Os Os3 1 0.0000 0.0000 0.5688 1
]
|
OQMD
|
522699
|
Cs2ZnSb
|
data_[Cs8Zn4Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Zn 1.6500 1.3500 0.8800
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.0844]
_cell_length_b [9.0844]
_cell_length_c [9.0844]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2ZnSb]
_chemical_formula_sum '[Cs8 Zn4 Sb4]'
_cell_volume [749.7125]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Zn Zn1 4 0.0000 0.0000 0.0000 1
Sb Sb2 4 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm005669076
|
Pm10(SnSb)3
|
data_[Pm10Sn3Sb3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Sn 1.9600 1.4500 0.8300
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [9.2537]
_cell_length_b [9.2537]
_cell_length_c [6.6149]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Pm10(SnSb)3]
_chemical_formula_sum '[Pm10 Sn3 Sb3]'
_cell_volume [490.5513]
_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 4 0.3333 0.6667 0.2507 1
Pm Pm1 3 0.0000 0.2439 0.5000 1
Pm Pm2 3 0.0000 0.7563 0.0000 1
Sn Sn3 3 0.0000 0.3916 0.0000 1
Sb Sb4 3 0.0000 0.6103 0.5000 1
]
|
ALEX_PBE
|
agm004923807
|
Ba2AcNbO6
|
data_[Ba4Ac2Nb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ac 1.1000 1.9500 1.2600
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.2563]
_cell_length_b [6.2571]
_cell_length_c [10.7441]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.8012]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2AcNbO6]
_chemical_formula_sum '[Ba4 Ac2 Nb2 O12]'
_cell_volume [345.3655]
_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 4 0.2391 0.5258 0.7486 1
Ac Ac1 2 0.5000 0.0000 0.0000 1
Nb Nb2 2 0.0000 0.0000 0.5000 1
O O3 4 0.1491 0.7443 0.4543 1
O O4 4 0.2089 0.2001 0.4580 1
O O5 4 0.3027 0.5196 0.2235 1
]
|
ALEX_PBE
|
agm002082831
|
Co2P2H
|
data_[Co4P4H2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.5876]
_cell_length_b [4.5076]
_cell_length_c [4.3126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.6398]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Co2P2H]
_chemical_formula_sum '[Co4 P4 H2]'
_cell_volume [100.2500]
_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
[
Co Co0 4 0.1767 0.0000 0.3123 1
P P1 4 0.2133 0.5000 0.1459 1
H H2 2 0.0000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm004755365
|
Tl2NiPdSe2
|
data_[Tl8Ni4Pd4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Ni 1.9100 1.3500 0.7400
Pd 2.2000 1.4000 0.8462
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.5282]
_cell_length_b [6.2185]
_cell_length_c [5.8598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9216]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tl2NiPdSe2]
_chemical_formula_sum '[Tl8 Ni4 Pd4 Se8]'
_cell_volume [576.2025]
_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
[
Tl Tl0 8 0.1641 0.2285 0.1651 1
Ni Ni1 4 0.0000 0.4632 0.2500 1
Pd Pd2 4 0.0000 0.0282 0.2500 1
Se Se3 8 0.0833 0.2842 0.5994 1
]
|
ALEX_PBE
|
agm004979838
|
TbAl2GaS6
|
data_[Tb4Al8Ga4S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Al 1.6100 1.2500 0.6750
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.7816]
_cell_length_b [10.8633]
_cell_length_c [7.0550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.3297]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TbAl2GaS6]
_chemical_formula_sum '[Tb4 Al8 Ga4 S24]'
_cell_volume [899.4997]
_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 0.1593 0.2500 1
Al Al1 8 0.1871 0.4388 0.1995 1
Ga Ga2 4 0.0000 0.1917 0.7500 1
S S3 8 0.1142 0.0600 0.6488 1
S S4 8 0.1330 0.2495 0.0595 1
S S5 8 0.1355 0.4077 0.4680 1
]
|
OQMD
|
363173
|
HoSc2Ge
|
data_[Ho4Sc8Ge4]
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
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.0439]
_cell_length_b [7.0439]
_cell_length_c [7.0439]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [HoSc2Ge]
_chemical_formula_sum '[Ho4 Sc8 Ge4]'
_cell_volume [349.4909]
_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 0.0000 0.0000 0.0000 1
Sc Sc1 8 0.2500 0.2500 0.2500 1
Ge Ge2 4 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm006033990
|
K6Rb8Br
|
data_[K6Rb8Br1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [12.9422]
_cell_length_b [12.9422]
_cell_length_c [8.0337]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [K6Rb8Br]
_chemical_formula_sum '[K6 Rb8 Br1]'
_cell_volume [1165.3643]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 6 0.0459 0.2422 0.2537 1
K K1 6 0.0981 0.4869 0.7519 1
Rb Rb2 2 0.3333 0.6667 0.2524 1
Br Br3 1 0.0000 0.0000 0.5000 1
]
|
ALEX_SCAN
|
agm002683083
|
ScInH2
|
data_[Sc4In4H8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
In 1.7800 1.5500 0.9400
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.7513]
_cell_length_b [5.7513]
_cell_length_c [5.7513]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [ScInH2]
_chemical_formula_sum '[Sc4 In4 H8]'
_cell_volume [190.2374]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 4 0.0000 0.0000 0.0000 1
In In1 4 0.0000 0.0000 0.5000 1
H H2 8 0.2500 0.2500 0.2500 1
]
|
ALEX_PBE
|
agm002539772
|
AlNi3N
|
data_[Al1Ni3N1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ni 1.9100 1.3500 0.7400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.7671]
_cell_length_b [3.7671]
_cell_length_c [3.7671]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [AlNi3N]
_chemical_formula_sum '[Al1 Ni3 N1]'
_cell_volume [53.4579]
_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
[
Al Al0 1 0.0000 0.0000 0.0000 1
Ni Ni1 3 0.0000 0.5000 0.5000 1
N N2 1 0.5000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm004916975
|
CoPt2PbO8
|
data_[Co1Pt2Pb1O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Pt 2.2800 1.3500 0.8050
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [5.3831]
_cell_length_b [5.3831]
_cell_length_c [6.2465]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [CoPt2PbO8]
_chemical_formula_sum '[Co1 Pt2 Pb1 O8]'
_cell_volume [156.7601]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 1 0.0000 0.0000 0.0000 1
Pt Pt1 2 0.3333 0.6667 0.9492 1
Pb Pb2 1 0.0000 0.0000 0.5000 1
O O3 6 0.0572 0.3471 0.1421 1
O O4 2 0.3333 0.6667 0.6351 1
]
|
OQMD
|
1569097
|
Pr2SmTe3
|
data_[Pr2Sm1Te3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Sm 1.1700 1.8500 1.2290
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.4959]
_cell_length_b [4.4959]
_cell_length_c [11.0391]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Pr2SmTe3]
_chemical_formula_sum '[Pr2 Sm1 Te3]'
_cell_volume [193.2395]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 2 0.3333 0.6667 0.6685 1
Sm Sm1 1 0.0000 0.0000 0.0000 1
Te Te2 2 0.3333 0.6667 0.1611 1
Te Te3 1 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm003307632
|
La3(TbEr)2
|
data_[La6Tb4Er4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Tb 1.1000 1.7500 0.9815
Er 1.2400 1.7500 1.0300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.7701]
_cell_length_b [3.5227]
_cell_length_c [8.6230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.5451]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La3(TbEr)2]
_chemical_formula_sum '[La6 Tb4 Er4]'
_cell_volume [474.1686]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.0644 0.5000 0.9113 1
La La1 4 0.2138 0.0000 0.7946 1
La La2 2 0.0000 0.0000 0.5000 1
Er Er3 4 0.1414 0.0000 0.3215 1
]
|
ALEX_PBE
|
agm004443448
|
BaGe
|
data_[Ba8Ge8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [9.7147]
_cell_length_b [9.7147]
_cell_length_c [9.7147]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [BaGe]
_chemical_formula_sum '[Ba8 Ge8]'
_cell_volume [916.8157]
_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
[
Ba Ba0 8 0.2104 0.2104 0.7896 1
Ge Ge1 8 0.0946 0.0946 0.0946 1
]
|
OQMD
|
1548453
|
BaYbAsCl
|
data_[Ba3Yb3As3Cl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Yb 1.1000 1.7500 1.0840
As 2.1800 1.1500 0.6600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.4941]
_cell_length_b [4.4941]
_cell_length_c [21.6923]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [BaYbAsCl]
_chemical_formula_sum '[Ba3 Yb3 As3 Cl3]'
_cell_volume [379.4171]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 3 0.0000 0.0000 0.7577 1
Yb Yb1 3 0.0000 0.0000 0.2411 1
As As2 3 0.0000 0.0000 0.5099 1
Cl Cl3 3 0.0000 0.0000 0.9913 1
]
|
ALEX_PBE
|
agm004657437
|
Tb3Pr(Nd3Dy)2
|
data_[Tb6Pr2Nd12Dy4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Pr 1.1300 1.8500 1.0600
Nd 1.1400 1.8500 1.2765
Dy 1.2200 1.7500 1.1310
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.3014]
_cell_length_b [10.9126]
_cell_length_c [11.9784]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0843]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tb3Pr(Nd3Dy)2]
_chemical_formula_sum '[Tb6 Pr2 Nd12 Dy4]'
_cell_volume [810.9667]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.0000 0.1669 0.5000 1
Tb Tb1 2 0.0000 0.5000 0.5000 1
Pr Pr2 2 0.0000 0.0000 0.0000 1
Nd Nd3 8 0.2486 0.3328 0.7487 1
Nd Nd4 4 0.2500 0.5000 0.2512 1
Dy Dy5 4 0.0000 0.3334 0.0000 1
]
|
ALEX_PBE
|
agm001613981
|
HgHPd2Rh
|
data_[Hg1H1Pd2Rh1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.1187]
_cell_length_b [4.1187]
_cell_length_c [3.9819]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [HgHPd2Rh]
_chemical_formula_sum '[Hg1 H1 Pd2 Rh1]'
_cell_volume [67.5469]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 1 0.5000 0.5000 0.5000 1
Pd Pd1 2 0.0000 0.5000 0.0000 1
H H2 1 0.0000 0.0000 0.0000 1
Rh Rh3 1 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm003331092
|
Pm3Ga3Ni2
|
data_[Pm12Ga12Ni8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Ga 1.8100 1.3000 0.7600
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.3780]
_cell_length_b [10.2168]
_cell_length_c [14.9115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Pm3Ga3Ni2]
_chemical_formula_sum '[Pm12 Ga12 Ni8]'
_cell_volume [666.9795]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pm Pm0 8 0.0000 0.4108 0.6071 1
Pm Pm1 4 0.0000 0.1224 0.7500 1
Ga Ga2 8 0.0000 0.1275 0.5387 1
Ga Ga3 4 0.0000 0.1757 0.2500 1
Ni Ni4 8 0.0000 0.2964 0.1013 1
]
|
ALEX_PBE
|
agm001156908
|
Eu2PbCl
|
data_[Eu2Pb1Cl1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.7302]
_cell_length_b [3.7302]
_cell_length_c [8.5006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Eu2PbCl]
_chemical_formula_sum '[Eu2 Pb1 Cl1]'
_cell_volume [118.2821]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Eu Eu0 2 0.0000 0.0000 0.2470 1
Pb Pb1 1 0.5000 0.5000 0.5000 1
Cl Cl2 1 0.5000 0.5000 0.0000 1
]
|
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