Database
stringclasses 6
values | Material ID
stringlengths 4
12
| Reduced Formula
stringlengths 1
25
| CIF
stringlengths 759
8.78k
|
|---|---|---|---|
ALEX_PBE
|
agm005147174
|
LaCe2OsN5
|
data_[La4Ce8Os4N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ce 1.1200 1.8500 1.0800
Os 2.2000 1.3000 0.6730
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.6782]
_cell_length_b [6.6782]
_cell_length_c [11.6863]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [LaCe2OsN5]
_chemical_formula_sum '[La4 Ce8 Os4 N20]'
_cell_volume [521.1844]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0000 0.0000 0.2500 1
Ce Ce1 8 0.1788 0.6788 0.5000 1
Os Os2 4 0.0000 0.5000 0.2500 1
N N3 16 0.1461 0.3539 0.3618 1
N N4 4 0.0000 0.0000 0.0000 1
]
|
QE_TB
|
JQE-282492
|
GaSeBr
|
data_[Ga1Se1Br1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [4.4283]
_cell_length_b [4.4283]
_cell_length_c [2.9956]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [GaSeBr]
_chemical_formula_sum '[Ga1 Se1 Br1]'
_cell_volume [50.8721]
_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
[
Ga Ga0 1 0.0000 0.0000 0.0000 1
Se Se1 1 0.6667 0.3333 0.5000 1
Br Br2 1 0.3333 0.6667 0.5000 1
]
|
ALEX_PBE
|
agm002923816
|
Ga(HO)2
|
data_[Ga2H4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.5612]
_cell_length_b [3.5612]
_cell_length_c [5.4160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ga(HO)2]
_chemical_formula_sum '[Ga2 H4 O4]'
_cell_volume [68.6868]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 2 0.0000 0.0000 0.0000 1
H H1 4 0.0000 0.0000 0.4314 1
O O2 4 0.0000 0.5000 0.2500 1
]
|
OQMD
|
1749512
|
BaTi(SeO3)2
|
data_[Ba4Ti4Se8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.5667]
_cell_length_b [5.3380]
_cell_length_c [16.0409]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.6986]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaTi(SeO3)2]
_chemical_formula_sum '[Ba4 Ti4 Se8 O24]'
_cell_volume [636.6469]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0115 0.7500 1
Ti Ti1 4 0.0000 0.0000 0.0000 1
Se Se2 8 0.1707 0.5050 0.4075 1
O O3 8 0.0028 0.7145 0.0847 1
O O4 8 0.0526 0.2258 0.4039 1
O O5 8 0.1832 0.4615 0.8034 1
]
|
ALEX_PBE
|
agm003736222
|
Tm4GaSb
|
data_[Tm16Ga4Sb4]
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
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.6672]
_cell_length_b [13.3490]
_cell_length_c [6.0443]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.5396]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tm4GaSb]
_chemical_formula_sum '[Tm16 Ga4 Sb4]'
_cell_volume [636.1485]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 8 0.1080 0.1836 0.5671 1
Tm Tm1 8 0.2077 0.4173 0.8322 1
Ga Ga2 4 0.0000 0.0003 0.2500 1
Sb Sb3 4 0.0000 0.3827 0.2500 1
]
|
ALEX_SCAN
|
agm003819557
|
CaZnBr
|
data_[Ca4Zn4Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zn 1.6500 1.3500 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.9558]
_cell_length_b [6.9558]
_cell_length_c [6.9558]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [CaZnBr]
_chemical_formula_sum '[Ca4 Zn4 Br4]'
_cell_volume [336.5456]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.0000 0.0000 1
Zn Zn1 4 0.0000 0.0000 0.5000 1
Br Br2 4 0.2500 0.2500 0.2500 1
]
|
ALEX_PBE
|
agm005639247
|
Dy7(YEr2)2
|
data_[Dy7Y2Er4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Y 1.2200 1.8000 1.0400
Er 1.2400 1.7500 1.0300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4535]
_cell_length_b [8.6782]
_cell_length_c [8.8292]
_cell_angle_alpha [61.0174]
_cell_angle_beta [80.4300]
_cell_angle_gamma [71.8030]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Dy7(YEr2)2]
_chemical_formula_sum '[Dy7 Y2 Er4]'
_cell_volume [410.8518]
_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
[
Dy Dy0 2 0.1139 0.5649 0.1035 1
Y Y1 2 0.1303 0.1092 0.3203 1
Dy Dy2 2 0.2097 0.6138 0.4537 1
Dy Dy3 2 0.4281 0.7075 0.7100 1
Dy Dy4 1 0.0000 0.0000 0.0000 1
Er Er5 2 0.3314 0.1258 0.6682 1
Er Er6 2 0.4441 0.2481 0.9442 1
]
|
MP
|
mp-676213
|
P6Pb5O11
|
data_[P6Pb5O11]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.7229]
_cell_length_b [7.4123]
_cell_length_c [13.9405]
_cell_angle_alpha [100.7975]
_cell_angle_beta [99.5736]
_cell_angle_gamma [97.7060]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [P6Pb5O11]
_chemical_formula_sum '[P6 Pb5 O11]'
_cell_volume [465.7800]
_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
[
P P0 1 0.1301 0.1996 0.4528 1
P P1 1 0.1847 0.4893 0.1938 1
P P2 1 0.5085 0.9488 0.1114 1
P P3 1 0.5271 0.0568 0.8719 1
P P4 1 0.7967 0.5688 0.7718 1
P P5 1 0.8467 0.7056 0.5362 1
Pb Pb6 1 0.3290 0.6996 0.6867 1
Pb Pb7 1 0.3472 0.5637 0.9553 1
Pb Pb8 1 0.6364 0.2203 0.6306 1
Pb Pb9 1 0.6594 0.3311 0.3531 1
Pb Pb10 1 0.9978 0.0495 0.0149 1
O O11 1 0.1219 0.2922 0.5635 1
O O12 1 0.1870 0.3770 0.0877 1
O O13 1 0.3548 0.8690 0.8829 1
O O14 1 0.3885 0.2232 0.9137 1
O O15 1 0.5342 0.0345 0.2228 1
O O16 1 0.5437 0.0379 0.7597 1
O O17 1 0.6535 0.5376 0.5563 1
O O18 1 0.7889 0.8943 0.5819 1
O O19 1 0.8211 0.5952 0.8904 1
O O20 1 0.9052 0.4239 0.2264 1
O O21 1 0.9379 0.6682 0.4365 1
]
|
ALEX_PBE
|
agm003568300
|
La5CeHg3
|
data_[La10Ce2Hg6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ce 1.1200 1.8500 1.0800
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [9.5587]
_cell_length_b [9.5587]
_cell_length_c [7.0906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [La5CeHg3]
_chemical_formula_sum '[La10 Ce2 Hg6]'
_cell_volume [561.0694]
_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 6 0.0000 0.3244 0.7500 1
La La1 4 0.3333 0.6667 0.5000 1
Ce Ce2 2 0.0000 0.0000 0.0000 1
Hg Hg3 6 0.0000 0.3387 0.2500 1
]
|
MP
|
mp-561481
|
Ba5Ru2ClO9
|
data_[Ba20Ru8Cl4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ru 2.2000 1.3000 0.6610
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [6.1188]
_cell_length_b [10.7617]
_cell_length_c [18.3269]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba5Ru2ClO9]
_chemical_formula_sum '[Ba20 Ru8 Cl4 O36]'
_cell_volume [1206.7943]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.1581 0.4816 1
Ba Ba1 4 0.0000 0.1679 0.2536 1
Ba Ba2 4 0.0000 0.1707 0.0263 1
Ba Ba3 4 0.0000 0.4903 0.1564 1
Ba Ba4 4 0.0000 0.4927 0.8512 1
Ru Ru5 4 0.0000 0.1612 0.6788 1
Ru Ru6 4 0.0000 0.1738 0.8290 1
Cl Cl7 4 0.0000 0.4574 0.5040 1
O O8 8 0.2258 0.2604 0.8854 1
O O9 8 0.2262 0.0932 0.7561 1
O O10 8 0.2359 0.2261 0.6188 1
O O11 4 0.0000 0.0032 0.6240 1
O O12 4 0.0000 0.0274 0.8908 1
O O13 4 0.0000 0.3170 0.7494 1
]
|
ALEX_PBE
|
agm004572348
|
K2Mg2UO6
|
data_[K4Mg4U2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mg 1.3100 1.5000 0.8600
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.5929]
_cell_length_b [9.5889]
_cell_length_c [6.6631]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8160]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2Mg2UO6]
_chemical_formula_sum '[K4 Mg4 U2 O12]'
_cell_volume [338.2486]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.1752 0.0000 1
Mg Mg1 4 0.0000 0.3349 0.5000 1
U U2 2 0.0000 0.0000 0.5000 1
O O3 8 0.2227 0.1648 0.6714 1
O O4 4 0.2414 0.5000 0.6695 1
]
|
ALEX_PBE
|
agm001668778
|
Y2GaBRu
|
data_[Y2Ga1B1Ru1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ga 1.8100 1.3000 0.7600
B 2.0400 0.8500 0.4100
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.0534]
_cell_length_b [5.0534]
_cell_length_c [3.9637]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Y2GaBRu]
_chemical_formula_sum '[Y2 Ga1 B1 Ru1]'
_cell_volume [101.2200]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.0000 0.5000 0.0000 1
Ga Ga1 1 0.5000 0.5000 0.5000 1
B B2 1 0.0000 0.0000 0.0000 1
Ru Ru3 1 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm001399166
|
CaGdMgRh
|
data_[Ca4Gd4Mg4Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Gd 1.2000 1.8000 1.0750
Mg 1.3100 1.5000 0.8600
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.2270]
_cell_length_b [7.2270]
_cell_length_c [7.2270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [CaGdMgRh]
_chemical_formula_sum '[Ca4 Gd4 Mg4 Rh4]'
_cell_volume [377.4653]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.0000 0.0000 1
Gd Gd1 4 0.0000 0.0000 0.5000 1
Mg Mg2 4 0.2500 0.2500 0.7500 1
Rh Rh3 4 0.2500 0.2500 0.2500 1
]
|
OQMD
|
1225999
|
FePd
|
data_[Fe2Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.2260]
_cell_length_b [4.2260]
_cell_length_c [5.0133]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [FePd]
_chemical_formula_sum '[Fe2 Pd2]'
_cell_volume [77.5383]
_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
[
Fe Fe0 2 0.3333 0.6667 0.7500 1
Pd Pd1 2 0.3333 0.6667 0.2500 1
]
|
ALEX_PBE
|
agm005993955
|
PrNd3Al8
|
data_[Pr1Nd3Al8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Nd 1.1400 1.8500 1.2765
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [5.6824]
_cell_length_b [5.6824]
_cell_length_c [9.3712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [PrNd3Al8]
_chemical_formula_sum '[Pr1 Nd3 Al8]'
_cell_volume [262.0522]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 1 0.0000 0.0000 0.5680 1
Nd Nd1 1 0.0000 0.0000 0.9318 1
Nd Nd2 1 0.6667 0.3333 0.0680 1
Nd Nd3 1 0.6667 0.3333 0.4316 1
Al Al4 3 0.1623 0.3245 0.2494 1
Al Al5 3 0.5045 0.0089 0.7508 1
Al Al6 1 0.3333 0.6667 0.0004 1
Al Al7 1 0.3333 0.6667 0.4997 1
]
|
ALEX_PBE
|
agm001977557
|
AcPr2Ho
|
data_[Ac3Pr6Ho3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Pr 1.1300 1.8500 1.0600
Ho 1.2300 1.7500 1.0410
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.6576]
_cell_length_b [3.6576]
_cell_length_c [38.9812]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [AcPr2Ho]
_chemical_formula_sum '[Ac3 Pr6 Ho3]'
_cell_volume [451.6181]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ac Ac0 3 0.0000 0.0000 0.0000 1
Pr Pr1 6 0.0000 0.0000 0.0925 1
Ho Ho2 3 -0.0000 -0.0000 0.5000 1
]
|
ALEX_PBE
|
agm005954497
|
Pr3DyAu4
|
data_[Pr3Dy1Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Dy 1.2200 1.7500 1.1310
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.6913]
_cell_length_b [3.6913]
_cell_length_c [14.9471]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Pr3DyAu4]
_chemical_formula_sum '[Pr3 Dy1 Au4]'
_cell_volume [203.6648]
_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 0.5000 0.5000 0.2458 1
Pr Pr1 1 0.5000 0.5000 0.5000 1
Dy Dy2 1 0.5000 0.5000 0.0000 1
Au Au3 2 0.0000 0.0000 0.1114 1
Au Au4 2 0.0000 0.0000 0.3739 1
]
|
ALEX_PBE
|
agm005998500
|
Al4Fe2Ir
|
data_[Al8Fe4Ir2]
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
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.8041]
_cell_length_b [5.8041]
_cell_length_c [5.8161]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Al4Fe2Ir]
_chemical_formula_sum '[Al8 Fe4 Ir2]'
_cell_volume [195.9301]
_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 8 0.2500 0.2500 0.2500 1
Fe Fe1 4 0.0000 0.5000 0.0000 1
Ir Ir2 2 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm001811935
|
NaPuCu2
|
data_[Na1Pu1Cu2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Pu 1.2800 1.7500 0.9675
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.1861]
_cell_length_b [3.1861]
_cell_length_c [7.9541]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [NaPuCu2]
_chemical_formula_sum '[Na1 Pu1 Cu2]'
_cell_volume [80.7452]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.5000 0.5000 0.5000 1
Pu Pu1 1 0.5000 0.5000 0.0000 1
Cu Cu2 2 0.0000 0.0000 0.2427 1
]
|
ALEX_PBE
|
agm004628380
|
Y2Tm(TlSe2)3
|
data_[Y4Tm2Tl6Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Tm 1.2500 1.7500 1.0950
Tl 1.6200 1.9000 1.3325
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.2270]
_cell_length_b [12.5150]
_cell_length_c [8.1387]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2357]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y2Tm(TlSe2)3]
_chemical_formula_sum '[Y4 Tm2 Tl6 Se12]'
_cell_volume [703.0535]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0000 0.3334 0.0000 1
Tm Tm1 2 0.0000 0.0000 0.0000 1
Tl Tl2 4 0.0000 0.1676 0.5000 1
Tl Tl3 2 0.0000 0.5000 0.5000 1
Se Se4 8 0.2326 0.1648 0.2033 1
Se Se5 4 0.2384 0.5000 0.2041 1
]
|
ALEX_PBE
|
agm002881566
|
SnRuPt2
|
data_[Sn4Ru4Pt8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Ru 2.2000 1.3000 0.6610
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [3.8745]
_cell_length_b [3.8745]
_cell_length_c [19.0822]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [SnRuPt2]
_chemical_formula_sum '[Sn4 Ru4 Pt8]'
_cell_volume [286.4636]
_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
[
Sn Sn0 4 0.0000 0.0000 0.0000 1
Ru Ru1 4 0.0000 0.0000 0.5000 1
Pt Pt2 8 0.2376 0.2500 0.6250 1
]
|
ALEX_PBE
|
agm002330385
|
YPdBr
|
data_[Y2Pd2Br2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Pd 2.2000 1.4000 0.8462
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.1867]
_cell_length_b [4.1867]
_cell_length_c [11.3619]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [YPdBr]
_chemical_formula_sum '[Y2 Pd2 Br2]'
_cell_volume [172.4766]
_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 0.0000 0.1766 1
Pd Pd1 2 0.3333 0.6667 0.9564 1
Br Br2 2 0.3333 0.6667 0.3355 1
]
|
ALEX_PBE
|
agm005870662
|
TbTe2Pd7
|
data_[Tb2Te4Pd14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Te 2.1000 1.4000 1.2933
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.2125]
_cell_length_b [4.2125]
_cell_length_c [21.7248]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [TbTe2Pd7]
_chemical_formula_sum '[Tb2 Te4 Pd14]'
_cell_volume [385.5097]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 2 0.0000 0.0000 0.0000 1
Te Te1 4 0.0000 0.0000 0.3289 1
Pd Pd2 8 0.0000 0.5000 0.0933 1
Pd Pd3 4 0.0000 0.5000 0.2500 1
Pd Pd4 2 0.0000 0.0000 0.5000 1
]
|
ALEX_SCAN
|
agm001685985
|
NiSeSBr2
|
data_[Ni1Se1S1Br2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.6311]
_cell_length_b [4.6311]
_cell_length_c [4.7836]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [NiSeSBr2]
_chemical_formula_sum '[Ni1 Se1 S1 Br2]'
_cell_volume [102.5928]
_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
Se Se1 1 0.0000 0.0000 0.5000 1
S S2 1 0.5000 0.5000 0.5000 1
Br Br3 2 0.0000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm003964316
|
TcAgOs2
|
data_[Tc3Ag3Os6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tc 1.9000 1.3500 0.7417
Ag 1.9300 1.6000 1.0867
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [2.7567]
_cell_length_b [2.7567]
_cell_length_c [27.7756]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [TcAgOs2]
_chemical_formula_sum '[Tc3 Ag3 Os6]'
_cell_volume [182.7947]
_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
[
Tc Tc0 3 0.0000 0.0000 0.5064 1
Ag Ag1 3 0.0000 0.0000 0.7500 1
Os Os2 3 0.0000 0.0000 0.2496 1
Os Os3 3 0.0000 0.0000 0.9940 1
]
|
ALEX_PBE
|
agm004518452
|
Pr2MnZn3Pt4
|
data_[Pr2Mn1Zn3Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Mn 1.5500 1.4000 0.6483
Zn 1.6500 1.3500 0.8800
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.1474]
_cell_length_b [4.1474]
_cell_length_c [11.2142]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Pr2MnZn3Pt4]
_chemical_formula_sum '[Pr2 Mn1 Zn3 Pt4]'
_cell_volume [192.8972]
_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 0.0000 0.5000 0.7576 1
Mn Mn1 1 0.5000 0.5000 0.5000 1
Zn Zn2 2 0.0000 0.5000 0.1324 1
Zn Zn3 1 0.0000 0.0000 0.5000 1
Pt Pt4 2 0.0000 0.5000 0.3572 1
Pt Pt5 1 0.0000 0.0000 0.0000 1
Pt Pt6 1 0.5000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm004922687
|
Sr2PuBO6
|
data_[Sr4Pu2B2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Pu 1.2800 1.7500 0.9675
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.4410]
_cell_length_b [5.2624]
_cell_length_c [5.3744]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.0534]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr2PuBO6]
_chemical_formula_sum '[Sr4 Pu2 B2 O12]'
_cell_volume [262.9888]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2406 0.5000 0.7102 1
Pu Pu1 2 0.0000 0.5000 0.0000 1
B B2 2 0.0000 0.0000 0.5000 1
O O3 8 0.0348 0.2129 0.3288 1
O O4 4 0.2151 0.5000 0.1516 1
]
|
ALEX_PBE
|
agm002041647
|
I2Br
|
data_[I2Br1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
I 2.6600 1.4000 1.2733
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.9633]
_cell_length_b [6.1366]
_cell_length_c [6.3619]
_cell_angle_alpha [113.6338]
_cell_angle_beta [97.3323]
_cell_angle_gamma [110.8903]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [I2Br]
_chemical_formula_sum '[I2 Br1]'
_cell_volume [157.3437]
_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
[
I I0 2 0.2492 0.2490 0.2510 1
Br Br1 1 0.5000 0.5000 0.0000 1
]
|
OQMD
|
396504
|
LaEuTe2
|
data_[La4Eu4Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Eu 1.2000 1.8500 1.1985
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.8872]
_cell_length_b [7.8872]
_cell_length_c [7.8872]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [LaEuTe2]
_chemical_formula_sum '[La4 Eu4 Te8]'
_cell_volume [490.6434]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0000 0.0000 0.0000 1
Eu Eu1 4 0.0000 0.0000 0.5000 1
Te Te2 8 0.2500 0.2500 0.2500 1
]
|
ALEX_PBE
|
agm002877192
|
ScP2Ir
|
data_[Sc4P8Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
P 2.1900 1.0000 0.5500
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [5.2684]
_cell_length_b [5.2684]
_cell_length_c [12.2752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [ScP2Ir]
_chemical_formula_sum '[Sc4 P8 Ir4]'
_cell_volume [340.7137]
_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 0.5000 1
P P1 8 0.1980 0.2500 0.1250 1
Ir Ir2 4 0.0000 0.0000 0.0000 1
]
|
OQMD
|
374914
|
Sm2URe
|
data_[Sm8U4Re4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
U 1.3800 1.7500 0.9913
Re 1.9000 1.3500 0.7125
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.2378]
_cell_length_b [7.2378]
_cell_length_c [7.2378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Sm2URe]
_chemical_formula_sum '[Sm8 U4 Re4]'
_cell_volume [379.1651]
_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 8 0.2500 0.2500 0.2500 1
U U1 4 0.0000 0.0000 0.0000 1
Re Re2 4 0.0000 0.0000 0.5000 1
]
|
ALEX_SCAN
|
agm003934681
|
CaMgRh2
|
data_[Ca3Mg3Rh6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.0376]
_cell_length_b [3.0376]
_cell_length_c [25.3165]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CaMgRh2]
_chemical_formula_sum '[Ca3 Mg3 Rh6]'
_cell_volume [202.2995]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 3 -0.0000 -0.0000 0.5000 1
Mg Mg1 3 0.0000 0.0000 0.0000 1
Rh Rh2 6 0.0000 0.0000 0.7458 1
]
|
ALEX_PBE
|
agm005670948
|
Ce2PtI
|
data_[Ce4Pt2I2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Pt 2.2800 1.3500 0.8050
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [4.0245]
_cell_length_b [7.4684]
_cell_length_c [8.2056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Ce2PtI]
_chemical_formula_sum '[Ce4 Pt2 I2]'
_cell_volume [246.6295]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.0000 0.2462 0.1987 1
Pt Pt1 2 0.0000 0.5000 0.9263 1
I I2 2 0.0000 0.0000 0.5573 1
]
|
OQMD
|
1346241
|
KInO2
|
data_[K2In2O4]
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 [P4/nmm]
_cell_length_a [3.9425]
_cell_length_b [3.9425]
_cell_length_c [8.8544]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [KInO2]
_chemical_formula_sum '[K2 In2 O4]'
_cell_volume [137.6252]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.5000 0.6248 1
In In1 2 0.0000 0.5000 0.1096 1
O O2 2 0.0000 0.0000 0.0000 1
O O3 2 0.0000 0.5000 0.3337 1
]
|
ALEX_PBE
|
agm001908052
|
CeGdAlGe
|
data_[Ce4Gd4Al4Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Gd 1.2000 1.8000 1.0750
Al 1.6100 1.2500 0.6750
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.2856]
_cell_length_b [7.2856]
_cell_length_c [7.2856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [CeGdAlGe]
_chemical_formula_sum '[Ce4 Gd4 Al4 Ge4]'
_cell_volume [386.7266]
_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 0.2500 0.2500 0.2500 1
Gd Gd1 4 0.2500 0.2500 0.7500 1
Al Al2 4 0.0000 0.0000 0.0000 1
Ge Ge3 4 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm004779494
|
KPu2PdS4
|
data_[K4Pu8Pd4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pu 1.2800 1.7500 0.9675
Pd 2.2000 1.4000 0.8462
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0245]
_cell_length_b [13.4722]
_cell_length_c [13.8687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [KPu2PdS4]
_chemical_formula_sum '[K4 Pu8 Pd4 S16]'
_cell_volume [751.9531]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.1104 0.7500 1
Pu Pu1 8 0.0000 0.3670 0.5644 1
Pd Pd2 4 0.0000 0.1659 0.2500 1
S S3 8 0.0000 0.2634 0.1032 1
S S4 4 0.0000 0.0000 0.0000 1
S S5 4 0.0000 0.4334 0.7500 1
]
|
ALEX_PBE
|
agm001578312
|
MgBe2GeBi
|
data_[Mg1Be2Ge1Bi1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Be 1.5700 1.0500 0.5900
Ge 2.0100 1.2500 0.7700
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.6746]
_cell_length_b [4.6746]
_cell_length_c [5.0055]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [MgBe2GeBi]
_chemical_formula_sum '[Mg1 Be2 Ge1 Bi1]'
_cell_volume [109.3785]
_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
Be Be1 2 0.0000 0.5000 0.0000 1
Ge Ge2 1 0.0000 0.0000 0.5000 1
Bi Bi3 1 0.5000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm006138150
|
LiCa6Pb5
|
data_[Li2Ca12Pb10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ca 1.0000 1.8000 1.1400
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.5661]
_cell_length_b [17.0120]
_cell_length_c [7.5962]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [LiCa6Pb5]
_chemical_formula_sum '[Li2 Ca12 Pb10]'
_cell_volume [719.2887]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Ca Ca1 8 0.0000 0.1711 0.2449 1
Ca Ca2 4 0.0000 0.5000 0.2560 1
Pb Pb3 4 0.0000 0.3359 0.5000 1
Pb Pb4 4 0.0000 0.3470 0.0000 1
Pb Pb5 2 0.0000 0.0000 0.5000 1
]
|
OQMD
|
1724410
|
K3BCl6
|
data_[K12B4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
B 2.0400 0.8500 0.4100
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.1895]
_cell_length_b [10.1895]
_cell_length_c [10.1895]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K3BCl6]
_chemical_formula_sum '[K12 B4 Cl24]'
_cell_volume [1057.9422]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
K K1 4 0.0000 0.0000 0.5000 1
B B2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2113 1
]
|
OQMD
|
1592883
|
Te2Pb
|
data_[Te16Pb8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [9.1071]
_cell_length_b [9.1071]
_cell_length_c [9.1071]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Te2Pb]
_chemical_formula_sum '[Te16 Pb8]'
_cell_volume [755.3324]
_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
[
Te Te0 16 0.1250 0.1250 0.1250 1
Pb Pb1 8 0.0000 0.0000 0.5000 1
]
|
OQMD
|
1711395
|
Sm2ReNiO6
|
data_[Sm8Re4Ni4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Re 1.9000 1.3500 0.7125
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.8026]
_cell_length_b [7.8026]
_cell_length_c [7.8026]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Sm2ReNiO6]
_chemical_formula_sum '[Sm8 Re4 Ni4 O24]'
_cell_volume [475.0253]
_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 8 0.2500 0.2500 0.2500 1
Re Re1 4 0.0000 0.0000 0.5000 1
Ni Ni2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2481 1
]
|
ALEX_PBE
|
agm005751433
|
Pm3PdRh2
|
data_[Pm6Pd2Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Pd 2.2000 1.4000 0.8462
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.0097]
_cell_length_b [14.9483]
_cell_length_c [3.5621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Pm3PdRh2]
_chemical_formula_sum '[Pm6 Pd2 Rh4]'
_cell_volume [266.7550]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pm Pm0 4 0.0000 0.1701 0.5000 1
Pm Pm1 2 0.0000 0.5000 0.5000 1
Pd Pd2 2 0.0000 0.0000 0.0000 1
Rh Rh3 4 0.0000 0.3345 0.0000 1
]
|
ALEX_PBE
|
agm005686987
|
Ac3Sn8Rh3
|
data_[Ac6Sn16Rh6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Sn 1.9600 1.4500 0.8300
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.5106]
_cell_length_b [4.7713]
_cell_length_c [9.2807]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.6122]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ac3Sn8Rh3]
_chemical_formula_sum '[Ac6 Sn16 Rh6]'
_cell_volume [739.1295]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ac Ac0 4 0.2289 0.5000 0.6954 1
Ac Ac1 2 0.0000 0.0000 0.0000 1
Sn Sn2 4 0.0280 0.5000 0.6936 1
Sn Sn3 4 0.1226 0.0000 0.4339 1
Sn Sn4 4 0.1273 0.5000 0.2477 1
Sn Sn5 4 0.1766 0.0000 0.8940 1
Rh Rh6 4 0.1526 0.5000 0.9900 1
Rh Rh7 2 0.0000 0.0000 0.5000 1
]
|
OQMD
|
1442295
|
MnI2
|
data_[Mn3I6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.1550]
_cell_length_b [4.1550]
_cell_length_c [21.3582]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [MnI2]
_chemical_formula_sum '[Mn3 I6]'
_cell_volume [319.3222]
_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
[
Mn Mn0 2 0.3333 0.6667 0.6667 1
Mn Mn1 1 0.0000 0.0000 0.0000 1
I I2 2 0.0000 0.0000 0.2562 1
I I3 2 0.3333 0.6667 0.0771 1
I I4 2 0.3333 0.6667 0.4103 1
]
|
ALEX_PBE
|
agm003025999
|
V2CdRh2
|
data_[V4Cd2Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cd 1.6900 1.5500 1.0900
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.4316]
_cell_length_b [7.4316]
_cell_length_c [2.7776]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [V2CdRh2]
_chemical_formula_sum '[V4 Cd2 Rh4]'
_cell_volume [153.4020]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.1617 0.6617 0.5000 1
Cd Cd1 2 0.0000 0.0000 0.0000 1
Rh Rh2 4 0.1314 0.3686 0.0000 1
]
|
ALEX_PBE
|
agm005676341
|
Sm3GaCo2
|
data_[Sm6Ga2Co4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ga 1.8100 1.3000 0.7600
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.0313]
_cell_length_b [8.5802]
_cell_length_c [6.4683]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.7497]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sm3GaCo2]
_chemical_formula_sum '[Sm6 Ga2 Co4]'
_cell_volume [277.8269]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.0887 0.0371 0.2559 1
Sm Sm1 2 0.4274 0.2500 0.7493 1
Ga Ga2 2 0.4088 0.7500 0.7891 1
Co Co3 2 0.0995 0.7500 0.4777 1
Co Co4 2 0.5000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm001996595
|
PmVO2
|
data_[Pm3V3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.3254]
_cell_length_b [3.3254]
_cell_length_c [19.4433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [PmVO2]
_chemical_formula_sum '[Pm3 V3 O6]'
_cell_volume [186.1999]
_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
[
Pm Pm0 3 0.0000 0.0000 0.0000 1
V V1 3 -0.0000 -0.0000 0.5000 1
O O2 6 0.0000 0.0000 0.1167 1
]
|
ALEX_PBE
|
agm005446745
|
Mg4CuOs
|
data_[Mg16Cu4Os4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cu 1.9000 1.3500 0.8200
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.5033]
_cell_length_b [7.5033]
_cell_length_c [7.5033]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Mg4CuOs]
_chemical_formula_sum '[Mg16 Cu4 Os4]'
_cell_volume [422.4303]
_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 16 0.1246 0.3754 0.8754 1
Cu Cu1 4 0.0000 0.0000 0.0000 1
Os Os2 4 0.2500 0.2500 0.2500 1
]
|
ALEX_PBE
|
agm002608622
|
CsSrTe3
|
data_[Cs1Sr1Te3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sr 0.9500 2.0000 1.3200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [6.2390]
_cell_length_b [6.2390]
_cell_length_c [6.2390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CsSrTe3]
_chemical_formula_sum '[Cs1 Sr1 Te3]'
_cell_volume [242.8500]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.0000 0.0000 0.0000 1
Sr Sr1 1 0.5000 0.5000 0.5000 1
Te Te2 3 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm005065372
|
SrGaMoO5
|
data_[Sr4Ga4Mo4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ga 1.8100 1.3000 0.7600
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.0200]
_cell_length_b [9.3384]
_cell_length_c [7.6132]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.2079]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SrGaMoO5]
_chemical_formula_sum '[Sr4 Ga4 Mo4 O20]'
_cell_volume [451.5589]
_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 0.3250 0.7500 1
Ga Ga1 4 0.0000 0.3097 0.2500 1
Mo Mo2 4 0.0000 0.0000 0.0000 1
O O3 8 0.0931 0.2059 0.0942 1
O O4 8 0.2040 0.4428 0.4028 1
O O5 4 0.0000 0.0590 0.7500 1
]
|
OQMD
|
391002
|
KPr2Ho
|
data_[K4Pr8Ho4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pr 1.1300 1.8500 1.0600
Ho 1.2300 1.7500 1.0410
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.4867]
_cell_length_b [8.4867]
_cell_length_c [8.4867]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [KPr2Ho]
_chemical_formula_sum '[K4 Pr8 Ho4]'
_cell_volume [611.2511]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.0000 1
Pr Pr1 8 0.2500 0.2500 0.2500 1
Ho Ho2 4 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm004797542
|
AcZn2Ga4Cu
|
data_[Ac3Zn6Ga12Cu3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Zn 1.6500 1.3500 0.8800
Ga 1.8100 1.3000 0.7600
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.4587]
_cell_length_b [4.4587]
_cell_length_c [27.2992]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [AcZn2Ga4Cu]
_chemical_formula_sum '[Ac3 Zn6 Ga12 Cu3]'
_cell_volume [469.9955]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ac Ac0 3 0.0000 0.0000 0.0000 1
Zn Zn1 6 0.0000 0.0000 0.2456 1
Ga Ga2 6 0.0000 0.0000 0.1358 1
Ga Ga3 6 0.0000 0.0000 0.4067 1
Cu Cu4 3 -0.0000 -0.0000 0.5000 1
]
|
ALEX_PBE
|
agm003540299
|
Tb2ErMg9
|
data_[Tb6Er3Mg27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Er 1.2400 1.7500 1.0300
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.0359]
_cell_length_b [6.0359]
_cell_length_c [29.0629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Tb2ErMg9]
_chemical_formula_sum '[Tb6 Er3 Mg27]'
_cell_volume [916.9747]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 6 0.0000 0.0000 0.1424 1
Er Er1 3 0.0000 0.0000 0.0000 1
Mg Mg2 18 0.0049 0.5025 0.9161 1
Mg Mg3 6 0.0000 0.0000 0.3341 1
Mg Mg4 3 -0.0000 -0.0000 0.5000 1
]
|
ALEX_PBE
|
agm006097823
|
La(Tb3Nd5)2
|
data_[La1Tb6Nd10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Tb 1.1000 1.7500 0.9815
Nd 1.1400 1.8500 1.2765
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [9.9206]
_cell_length_b [9.9206]
_cell_length_c [6.9521]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [La(Tb3Nd5)2]
_chemical_formula_sum '[La1 Tb6 Nd10]'
_cell_volume [592.5540]
_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 6 0.0000 0.3730 0.3065 1
La La1 1 0.0000 0.0000 0.5000 1
Nd Nd2 6 0.0000 0.2766 0.8181 1
Nd Nd3 2 0.3333 0.6667 0.5000 1
Nd Nd4 2 0.3333 0.6667 0.0000 1
]
|
ALEX_PBE
|
agm003447653
|
Mg2H4Rh
|
data_[Mg4H8Rh2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.4132]
_cell_length_b [3.3484]
_cell_length_c [4.4804]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0498]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mg2H4Rh]
_chemical_formula_sum '[Mg4 H8 Rh2]'
_cell_volume [133.4840]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.1637 0.5000 0.6791 1
H H1 4 0.0538 0.5000 0.2097 1
H H2 4 0.1621 0.0000 0.9025 1
Rh Rh3 2 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm005928352
|
Pm2Th2Hg
|
data_[Pm4Th4Hg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Th 1.3000 1.8000 1.0800
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.6556]
_cell_length_b [3.6556]
_cell_length_c [22.9001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Pm2Th2Hg]
_chemical_formula_sum '[Pm4 Th4 Hg2]'
_cell_volume [306.0213]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pm Pm0 4 0.0000 0.0000 0.4110 1
Th Th1 4 0.0000 0.0000 0.1981 1
Hg Hg2 2 0.0000 0.0000 0.0000 1
]
|
QE_TB
|
JQE-613056
|
Mn2Ru
|
data_[Mn2Ru1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [2.7331]
_cell_length_b [3.3313]
_cell_length_c [4.4305]
_cell_angle_alpha [111.2191]
_cell_angle_beta [104.9591]
_cell_angle_gamma [93.0819]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mn2Ru]
_chemical_formula_sum '[Mn2 Ru1]'
_cell_volume [35.8412]
_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 0.1590 0.4297 0.6041 1
Mn Mn1 1 0.4920 0.7711 0.3154 1
Ru Ru2 1 0.8918 0.0603 0.9729 1
]
|
ALEX_SCAN
|
agm002534451
|
YNb3N
|
data_[Y1Nb3N1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Nb 1.6000 1.4500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.7930]
_cell_length_b [4.7930]
_cell_length_c [4.7930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [YNb3N]
_chemical_formula_sum '[Y1 Nb3 N1]'
_cell_volume [110.1063]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 1 0.0000 0.0000 0.0000 1
Nb Nb1 3 0.0000 0.0000 0.5000 1
N N2 1 0.5000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm003381173
|
La4Dy3Ho4
|
data_[La8Dy6Ho8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Dy 1.2200 1.7500 1.1310
Ho 1.2300 1.7500 1.0410
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [10.7614]
_cell_length_b [5.7363]
_cell_length_c [12.0157]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [La4Dy3Ho4]
_chemical_formula_sum '[La8 Dy6 Ho8]'
_cell_volume [741.7371]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.2954 0.0000 0.7617 1
La La1 2 0.0000 0.0000 0.8759 1
La La2 2 0.5000 0.0000 0.9578 1
Dy Dy3 4 0.2146 0.0000 0.4126 1
Dy Dy4 2 0.5000 0.0000 0.2523 1
Ho Ho5 4 0.1939 0.0000 0.1052 1
Ho Ho6 2 0.0000 0.0000 0.6022 1
Ho Ho7 2 0.5000 0.0000 0.5513 1
]
|
ALEX_PBE
|
agm005626312
|
GeBrF
|
data_[Ge2Br2F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Br 2.9600 1.1500 0.8825
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.0735]
_cell_length_b [4.3698]
_cell_length_c [6.1404]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2926]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [GeBrF]
_chemical_formula_sum '[Ge2 Br2 F2]'
_cell_volume [157.1944]
_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
[
Ge Ge0 2 0.4012 0.2500 0.2649 1
Br Br1 2 0.2237 0.7500 0.8232 1
F F2 2 0.4536 0.7500 0.3928 1
]
|
ALEX_PBE
|
agm001134453
|
EuAgHg2
|
data_[Eu1Ag1Hg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Ag 1.9300 1.6000 1.0867
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.7701]
_cell_length_b [3.7701]
_cell_length_c [7.0051]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [EuAgHg2]
_chemical_formula_sum '[Eu1 Ag1 Hg2]'
_cell_volume [99.5649]
_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 1 0.0000 0.0000 0.5000 1
Ag Ag1 1 0.0000 0.0000 0.0000 1
Hg Hg2 2 0.5000 0.5000 0.2204 1
]
|
ALEX_SCAN
|
agm003164811
|
KTl
|
data_[K2Tl2]
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
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [5.4952]
_cell_length_b [3.6651]
_cell_length_c [6.9115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [KTl]
_chemical_formula_sum '[K2 Tl2]'
_cell_volume [139.2027]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.2500 0.5000 0.8277 1
Tl Tl1 2 0.2500 0.0000 0.3804 1
]
|
ALEX_PBE
|
agm001851014
|
Pa2V
|
data_[Pa4V2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pa 1.5000 1.8000 1.0400
V 1.6300 1.3500 0.7775
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.5152]
_cell_length_b [3.5152]
_cell_length_c [10.0629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Pa2V]
_chemical_formula_sum '[Pa4 V2]'
_cell_volume [124.3448]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pa Pa0 4 0.0000 0.0000 0.1645 1
V V1 2 0.0000 0.0000 0.5000 1
]
|
OQMD
|
439881
|
PrEr2Cd
|
data_[Pr4Er8Cd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Er 1.2400 1.7500 1.0300
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.6429]
_cell_length_b [7.6429]
_cell_length_c [7.6429]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [PrEr2Cd]
_chemical_formula_sum '[Pr4 Er8 Cd4]'
_cell_volume [446.4521]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.0000 0.0000 0.0000 1
Er Er1 8 0.2500 0.2500 0.2500 1
Cd Cd2 4 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm003351087
|
Dy3Al7Pd2
|
data_[Dy9Al21Pd6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Al 1.6100 1.2500 0.6750
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.5108]
_cell_length_b [5.5108]
_cell_length_c [26.0063]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Dy3Al7Pd2]
_chemical_formula_sum '[Dy9 Al21 Pd6]'
_cell_volume [683.9806]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 6 0.0000 0.0000 0.1437 1
Dy Dy1 3 0.0000 0.0000 0.0000 1
Al Al2 18 0.0067 0.5034 0.9202 1
Al Al3 3 -0.0000 -0.0000 0.5000 1
Pd Pd4 6 0.0000 0.0000 0.3357 1
]
|
ALEX_PBE
|
agm004545973
|
Ca2Ac(CuGe)2
|
data_[Ca6Ac3Cu6Ge6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ac 1.1000 1.9500 1.2600
Cu 1.9000 1.3500 0.8200
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.3025]
_cell_length_b [4.3025]
_cell_length_c [34.7549]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca2Ac(CuGe)2]
_chemical_formula_sum '[Ca6 Ac3 Cu6 Ge6]'
_cell_volume [557.1750]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 6 0.0000 0.0000 0.1169 1
Ac Ac1 3 0.0000 0.0000 0.0000 1
Cu Cu2 6 0.0000 0.0000 0.3981 1
Ge Ge3 6 0.0000 0.0000 0.2694 1
]
|
ALEX_PBE
|
agm005170814
|
CaScGa2Cu5
|
data_[Ca1Sc1Ga2Cu5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sc 1.3600 1.6000 0.8850
Ga 1.8100 1.3000 0.7600
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.2392]
_cell_length_b [4.2392]
_cell_length_c [8.2638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CaScGa2Cu5]
_chemical_formula_sum '[Ca1 Sc1 Ga2 Cu5]'
_cell_volume [148.5050]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0000 0.0000 0.5000 1
Sc Sc1 1 0.0000 0.0000 0.0000 1
Ga Ga2 2 0.5000 0.5000 0.1466 1
Cu Cu3 4 0.0000 0.5000 0.2781 1
Cu Cu4 1 0.5000 0.5000 0.5000 1
]
|
ALEX_SCAN
|
agm003778102
|
AlPSe2
|
data_[Al1P1Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.3863]
_cell_length_b [3.5944]
_cell_length_c [5.6369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.9996]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [AlPSe2]
_chemical_formula_sum '[Al1 P1 Se2]'
_cell_volume [82.4018]
_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 0.0323 0.5000 0.5507 1
P P1 1 0.4603 0.0000 0.6794 1
Se Se2 1 0.6126 0.0000 0.3328 1
Se Se3 1 0.8948 0.5000 0.9371 1
]
|
OQMD
|
776541
|
CrBiRuAu
|
data_[Cr4Bi4Ru4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Bi 2.0200 1.6000 1.0350
Ru 2.2000 1.3000 0.6610
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.5726]
_cell_length_b [6.5726]
_cell_length_c [6.5726]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [CrBiRuAu]
_chemical_formula_sum '[Cr4 Bi4 Ru4 Au4]'
_cell_volume [283.9250]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 4 0.2500 0.2500 0.2500 1
Bi Bi1 4 0.0000 0.0000 0.0000 1
Ru Ru2 4 0.2500 0.2500 0.7500 1
Au Au3 4 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm005696236
|
Nd3Si4Ni7
|
data_[Nd6Si8Ni14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.0364]
_cell_length_b [3.9611]
_cell_length_c [9.4913]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.6020]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd3Si4Ni7]
_chemical_formula_sum '[Nd6 Si8 Ni14]'
_cell_volume [447.8791]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.1879 0.5000 0.6863 1
Nd Nd1 2 0.0000 0.0000 0.0000 1
Si Si2 4 0.1066 0.0000 0.3894 1
Si Si3 4 0.1754 0.5000 0.0060 1
Ni Ni4 4 0.0000 0.5000 0.2774 1
Ni Ni5 4 0.1275 0.0000 0.8511 1
Ni Ni6 4 0.1953 0.5000 0.3825 1
Ni Ni7 2 0.0000 0.0000 0.5000 1
]
|
OQMD
|
367316
|
Na2SrNb
|
data_[Na8Sr4Nb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
Nb 1.6000 1.4500 0.8200
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.8408]
_cell_length_b [7.8408]
_cell_length_c [7.8408]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Na2SrNb]
_chemical_formula_sum '[Na8 Sr4 Nb4]'
_cell_volume [482.0426]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2500 0.2500 0.2500 1
Sr Sr1 4 0.0000 0.0000 0.0000 1
Nb Nb2 4 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm005603465
|
Li2BrCl
|
data_[Li8Br4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Br 2.9600 1.1500 0.8825
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.4335]
_cell_length_b [4.0264]
_cell_length_c [7.0260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0971]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li2BrCl]
_chemical_formula_sum '[Li8 Br4 Cl4]'
_cell_volume [374.1408]
_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 2 0.0168 0.5000 0.8076 1
Li Li1 2 0.0343 0.0000 0.3418 1
Li Li2 2 0.2716 0.5000 0.5901 1
Li Li3 2 0.2795 0.0000 0.0650 1
Br Br4 2 0.0870 0.0000 0.0093 1
Br Br5 2 0.3414 0.5000 0.2728 1
Cl Cl6 2 0.0899 0.5000 0.5189 1
Cl Cl7 2 0.3351 0.0000 0.7599 1
]
|
ALEX_SCAN
|
agm002541054
|
CrAg3N
|
data_[Cr1Ag3N1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Ag 1.9300 1.6000 1.0867
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.9208]
_cell_length_b [4.9208]
_cell_length_c [4.9208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CrAg3N]
_chemical_formula_sum '[Cr1 Ag3 N1]'
_cell_volume [119.1536]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 1 0.0000 0.0000 0.0000 1
Ag Ag1 3 0.0000 0.0000 0.5000 1
N N2 1 0.5000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm001181030
|
NaYPd4
|
data_[Na4Y4Pd16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Y 1.2200 1.8000 1.0400
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.6381]
_cell_length_b [7.6381]
_cell_length_c [7.6381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [NaYPd4]
_chemical_formula_sum '[Na4 Y4 Pd16]'
_cell_volume [445.6037]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.5000 1
Y Y1 4 0.2500 0.2500 0.2500 1
Pd Pd2 16 0.1250 0.1250 0.8750 1
]
|
ALEX_SCAN
|
agm003203358
|
MgAg5
|
data_[Mg2Ag10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [8.6567]
_cell_length_b [4.9680]
_cell_length_c [5.5818]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.6445]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [MgAg5]
_chemical_formula_sum '[Mg2 Ag10]'
_cell_volume [202.1321]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.4998 0.0000 1
Ag Ag1 4 0.1657 0.8343 0.5002 1
Ag Ag2 4 0.1675 0.9999 0.0030 1
Ag Ag3 2 0.0000 0.3318 0.5000 1
]
|
ALEX_PBE
|
agm002863961
|
Na2ZnGe
|
data_[Na8Zn4Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.2792]
_cell_length_b [8.2792]
_cell_length_c [5.5110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Na2ZnGe]
_chemical_formula_sum '[Na8 Zn4 Ge4]'
_cell_volume [377.7482]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2482 0.2500 0.6250 1
Zn Zn1 4 0.0000 0.0000 0.5000 1
Ge Ge2 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm002550977
|
Nb3TlTc
|
data_[Nb3Tl1Tc1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Tl 1.6200 1.9000 1.3325
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.8443]
_cell_length_b [4.8443]
_cell_length_c [4.8443]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Nb3TlTc]
_chemical_formula_sum '[Nb3 Tl1 Tc1]'
_cell_volume [113.6792]
_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 3 0.0000 0.5000 0.5000 1
Tl Tl1 1 0.0000 0.0000 0.0000 1
Tc Tc2 1 0.5000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm001068680
|
PmCrBi
|
data_[Pm4Cr4Bi4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Cr 1.6600 1.4000 0.9400
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.3308]
_cell_length_b [4.1819]
_cell_length_c [5.9460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.3483]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PmCrBi]
_chemical_formula_sum '[Pm4 Cr4 Bi4]'
_cell_volume [302.5369]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pm Pm0 4 0.1274 0.0000 0.8067 1
Cr Cr1 4 0.2249 0.0000 0.4096 1
Bi Bi2 4 0.0872 0.5000 0.2733 1
]
|
ALEX_PBE
|
agm005579733
|
Pr3Si2Ge3
|
data_[Pr12Si8Ge12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Si 1.9000 1.1000 0.5400
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.1428]
_cell_length_b [11.1960]
_cell_length_c [16.1960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Pr3Si2Ge3]
_chemical_formula_sum '[Pr12 Si8 Ge12]'
_cell_volume [751.2131]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 8 0.0000 0.1369 0.0884 1
Pr Pr1 4 0.0000 0.4241 0.2500 1
Si Si2 8 0.0000 0.1595 0.6267 1
Ge Ge3 8 0.0000 0.4188 0.0575 1
Ge Ge4 4 0.0000 0.3005 0.7500 1
]
|
ALEX_PBE
|
agm005782262
|
PmNd12Tm7
|
data_[Pm3Nd36Tm21]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Nd 1.1400 1.8500 1.2765
Tm 1.2500 1.7500 1.0950
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [19.6387]
_cell_length_b [19.6387]
_cell_length_c [6.2073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [PmNd12Tm7]
_chemical_formula_sum '[Pm3 Nd36 Tm21]'
_cell_volume [2073.2688]
_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
[
Pm Pm0 3 0.0000 0.0000 0.0000 1
Nd Nd1 18 0.0000 0.4126 0.5000 1
Nd Nd2 18 0.0978 0.5489 0.9676 1
Tm Tm3 18 0.0814 0.1628 0.7930 1
Tm Tm4 3 -0.0000 -0.0000 0.5000 1
]
|
OQMD
|
1137278
|
TcIr2Au
|
data_[Tc4Ir8Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tc 1.9000 1.3500 0.7417
Ir 2.2000 1.3500 0.7650
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.2908]
_cell_length_b [6.2908]
_cell_length_c [6.2908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [TcIr2Au]
_chemical_formula_sum '[Tc4 Ir8 Au4]'
_cell_volume [248.9536]
_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
[
Tc Tc0 4 0.0000 0.0000 0.0000 1
Ir Ir1 4 0.0000 0.0000 0.5000 1
Ir Ir2 4 0.2500 0.2500 0.2500 1
Au Au3 4 0.2500 0.2500 0.7500 1
]
|
ALEX_PBE
|
agm004323369
|
TaCoPt2
|
data_[Ta2Co2Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Co 1.8800 1.3500 0.7683
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.1239]
_cell_length_b [2.8409]
_cell_length_c [4.7286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.2357]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TaCoPt2]
_chemical_formula_sum '[Ta2 Co2 Pt4]'
_cell_volume [120.2171]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 2 0.0000 0.5000 0.0000 1
Co Co1 2 0.0000 0.0000 0.5000 1
Pt Pt2 4 0.2444 0.5000 0.7422 1
]
|
ALEX_PBE
|
agm005682796
|
CsSnSb2
|
data_[Cs4Sn4Sb8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sn 1.9600 1.4500 0.8300
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.5105]
_cell_length_b [15.1365]
_cell_length_c [7.2103]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.2150]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsSnSb2]
_chemical_formula_sum '[Cs4 Sn4 Sb8]'
_cell_volume [662.3982]
_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 0.0000 0.0978 0.7500 1
Sn Sn1 4 0.0000 0.2561 0.2500 1
Sb Sb2 8 0.1279 0.3728 0.6266 1
]
|
ALEX_PBE
|
agm004965160
|
Na2InH6Ir
|
data_[Na2In1H6Ir1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
In 1.7800 1.5500 0.9400
H 2.2000 0.2500 0.0000
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.1786]
_cell_length_b [5.1786]
_cell_length_c [6.6150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Na2InH6Ir]
_chemical_formula_sum '[Na2 In1 H6 Ir1]'
_cell_volume [153.6304]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.3333 0.6667 0.9008 1
In In1 1 0.0000 0.0000 0.5000 1
H H2 6 0.1503 0.3007 0.1534 1
Ir Ir3 1 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm002196248
|
BaAl4Pd
|
data_[Ba4Al16Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Al 1.6100 1.2500 0.6750
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.4146]
_cell_length_b [16.8610]
_cell_length_c [6.9202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaAl4Pd]
_chemical_formula_sum '[Ba4 Al16 Pd4]'
_cell_volume [515.0966]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.1155 0.7500 1
Al Al1 8 0.0000 0.3081 0.5560 1
Al Al2 4 0.0000 0.0760 0.2500 1
Al Al3 4 0.0000 0.5000 0.0000 1
Pd Pd4 4 0.0000 0.2218 0.2500 1
]
|
ALEX_PBE
|
agm003385423
|
Ac3(TbNd2)4
|
data_[Ac6Tb8Nd16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Tb 1.1000 1.7500 0.9815
Nd 1.1400 1.8500 1.2765
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.2070]
_cell_length_b [12.6332]
_cell_length_c [7.0278]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.9795]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ac3(TbNd2)4]
_chemical_formula_sum '[Ac6 Tb8 Nd16]'
_cell_volume [1113.9188]
_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 0.2500 0.2500 0.0000 1
Ac Ac1 4 0.2500 0.2500 0.5000 1
Tb Tb2 2 0.0000 0.0000 0.0000 1
Tb Tb3 2 0.0000 0.0000 0.5000 1
Ac Ac4 2 0.0000 0.5000 0.0000 1
Nd Nd5 4 0.0000 0.2408 0.0000 1
Nd Nd6 4 0.0000 0.2903 0.5000 1
Nd Nd7 4 0.1995 0.5000 0.6778 1
Nd Nd8 4 0.2369 0.0000 0.7989 1
]
|
ALEX_PBE
|
agm002837911
|
Si2SbH
|
data_[Si8Sb4H4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Sb 2.0500 1.4500 0.8300
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [4.5209]
_cell_length_b [4.5209]
_cell_length_c [13.8701]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Si2SbH]
_chemical_formula_sum '[Si8 Sb4 H4]'
_cell_volume [283.4860]
_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
[
Si Si0 8 0.1008 0.2500 0.6250 1
Sb Sb1 4 0.0000 0.0000 0.0000 1
H H2 4 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm003890703
|
K2ZnPb
|
data_[K2Zn1Pb1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [3.7495]
_cell_length_b [5.5494]
_cell_length_c [6.7841]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9516]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [K2ZnPb]
_chemical_formula_sum '[K2 Zn1 Pb1]'
_cell_volume [141.0755]
_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 0.0151 0.0000 0.2483 1
Zn Zn1 1 0.5000 0.5000 0.5000 1
Pb Pb2 1 0.5000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm004369759
|
LiTlSe2
|
data_[Li2Tl2Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Tl 1.6200 1.9000 1.3325
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.6041]
_cell_length_b [4.6041]
_cell_length_c [8.9174]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [LiTlSe2]
_chemical_formula_sum '[Li2 Tl2 Se4]'
_cell_volume [189.0313]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Tl Tl1 2 0.0000 0.0000 0.5000 1
Se Se2 4 0.0000 0.5000 0.2500 1
]
|
ALEX_PBE
|
agm002356566
|
Sc2Si2Sn
|
data_[Sc4Si4Sn2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Si 1.9000 1.1000 0.5400
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.0399]
_cell_length_b [7.0399]
_cell_length_c [3.8948]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Sc2Si2Sn]
_chemical_formula_sum '[Sc4 Si4 Sn2]'
_cell_volume [193.0301]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 4 0.1778 0.6778 0.5000 1
Si Si1 4 0.1181 0.3819 0.0000 1
Sn Sn2 2 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm003494774
|
Nb6Zn2C
|
data_[Nb12Zn4C2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Zn 1.6500 1.3500 0.8800
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4806]
_cell_length_b [6.5868]
_cell_length_c [9.7762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.8316]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Nb6Zn2C]
_chemical_formula_sum '[Nb12 Zn4 C2]'
_cell_volume [296.5483]
_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
[
Nb Nb0 4 0.1724 0.0078 0.7695 1
Nb Nb1 4 0.2011 0.7031 0.5464 1
Nb Nb2 4 0.3815 0.1705 0.5392 1
Zn Zn3 4 0.3094 0.1077 0.2415 1
C C4 2 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm003363446
|
Tb5(TmSb2)2
|
data_[Tb10Tm4Sb8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Tm 1.2500 1.7500 1.0950
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [25.4801]
_cell_length_b [4.0147]
_cell_length_c [6.9859]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4179]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tb5(TmSb2)2]
_chemical_formula_sum '[Tb10 Tm4 Sb8]'
_cell_volume [714.4042]
_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 0.1422 0.0000 0.6890 1
Tb Tb1 4 0.2352 0.0000 0.2722 1
Tb Tb2 2 0.0000 0.5000 0.5000 1
Tm Tm3 4 0.0917 0.0000 0.1965 1
Sb Sb4 4 0.0299 0.0000 0.8094 1
Sb Sb5 4 0.1707 0.5000 0.0149 1
]
|
ALEX_PBE
|
agm006185421
|
Na4Mo
|
data_[Na4Mo1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [6.0417]
_cell_length_b [6.0417]
_cell_length_c [6.0417]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Na4Mo]
_chemical_formula_sum '[Na4 Mo1]'
_cell_volume [220.5375]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 0.0000 0.0000 0.5000 1
Na Na1 1 0.5000 0.5000 0.5000 1
Mo Mo2 1 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm005087646
|
LiTlInF6
|
data_[Li1Tl1In1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Tl 1.6200 1.9000 1.3325
In 1.7800 1.5500 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P312]
_cell_length_a [5.4957]
_cell_length_b [5.4957]
_cell_length_c [5.1402]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [149]
_chemical_formula_structural [LiTlInF6]
_chemical_formula_sum '[Li1 Tl1 In1 F6]'
_cell_volume [134.4513]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0000 0.0000 0.5000 1
Tl Tl1 1 0.3333 0.6667 0.0000 1
In In2 1 0.6667 0.3333 0.5000 1
F F3 6 0.3295 0.0226 0.7203 1
]
|
ALEX_PBE
|
agm006100436
|
Tb6CeHo10
|
data_[Tb6Ce1Ho10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ce 1.1200 1.8500 1.0800
Ho 1.2300 1.7500 1.0410
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [9.6014]
_cell_length_b [9.6014]
_cell_length_c [6.7933]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [Tb6CeHo10]
_chemical_formula_sum '[Tb6 Ce1 Ho10]'
_cell_volume [542.3593]
_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 6 0.0000 0.3785 0.3000 1
Ce Ce1 1 0.0000 0.0000 0.5000 1
Ho Ho2 6 0.0000 0.2725 0.8158 1
Ho Ho3 2 0.3333 0.6667 0.5000 1
Ho Ho4 2 0.3333 0.6667 0.0000 1
]
|
ALEX_PBE
|
agm004515266
|
U2Co4Si3Pt
|
data_[U2Co4Si3Pt1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [3.6960]
_cell_length_b [3.6960]
_cell_length_c [10.6561]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [U2Co4Si3Pt]
_chemical_formula_sum '[U2 Co4 Si3 Pt1]'
_cell_volume [145.5709]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 2 0.0000 0.5000 0.2488 1
Co Co1 2 0.0000 0.5000 0.8290 1
Co Co2 1 0.0000 0.0000 0.5000 1
Co Co3 1 0.5000 0.5000 0.5000 1
Si Si4 2 0.0000 0.5000 0.6178 1
Si Si5 1 0.0000 0.0000 0.0000 1
Pt Pt6 1 0.5000 0.5000 0.0000 1
]
|
OQMD
|
349191
|
KOs3
|
data_[K1Os3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.0679]
_cell_length_b [4.0679]
_cell_length_c [4.0679]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [KOs3]
_chemical_formula_sum '[K1 Os3]'
_cell_volume [67.3172]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0000 0.0000 0.0000 1
Os Os1 3 0.0000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm005716812
|
Ca3Tl2Ga
|
data_[Ca12Tl8Ga4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Tl 1.6200 1.9000 1.3325
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.3615]
_cell_length_b [16.1367]
_cell_length_c [7.7495]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ca3Tl2Ga]
_chemical_formula_sum '[Ca12 Tl8 Ga4]'
_cell_volume [670.4588]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.0000 0.1704 0.2352 1
Ca Ca1 4 0.0000 0.5000 0.2410 1
Tl Tl2 4 0.0000 0.3340 0.5000 1
Tl Tl3 2 0.0000 0.0000 0.0000 1
Tl Tl4 2 0.0000 0.0000 0.5000 1
Ga Ga5 4 0.0000 0.3350 0.0000 1
]
|
ALEX_PBE
|
agm004267115
|
MgMnRh2
|
data_[Mg2Mn2Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.6489]
_cell_length_b [2.8591]
_cell_length_c [4.8980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.8424]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MgMnRh2]
_chemical_formula_sum '[Mg2 Mn2 Rh4]'
_cell_volume [118.5371]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.0000 0.5000 1
Mn Mn1 2 0.0000 0.5000 0.0000 1
Rh Rh2 4 0.2454 0.0000 0.2429 1
]
|
ALEX_PBE
|
agm005418151
|
Zr2Cl3
|
data_[Zr6Cl9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.2722]
_cell_length_b [3.2722]
_cell_length_c [35.4216]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Zr2Cl3]
_chemical_formula_sum '[Zr6 Cl9]'
_cell_volume [328.4659]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 6 0.0000 0.0000 0.3939 1
Cl Cl1 6 0.0000 0.0000 0.2216 1
Cl Cl2 3 0.0000 0.0000 0.0000 1
]
|
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