Database
stringclasses 6
values | Material ID
stringlengths 4
12
| Reduced Formula
stringlengths 1
25
| CIF
stringlengths 759
8.78k
|
|---|---|---|---|
OQMD
|
1092134
|
HfScPO
|
data_[Hf2Sc2P2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Sc 1.3600 1.6000 0.8850
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [4.9139]
_cell_length_b [4.0002]
_cell_length_c [6.8798]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [HfScPO]
_chemical_formula_sum '[Hf2 Sc2 P2 O2]'
_cell_volume [135.2335]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 2 0.2500 0.0000 0.2590 1
Sc Sc1 2 0.2500 0.5000 0.6502 1
P P2 2 0.2500 0.0000 0.8800 1
O O3 2 0.2500 0.5000 0.3404 1
]
|
MP
|
mp-1026348
|
Te2W3Se4
|
data_[Te2W3Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.3961]
_cell_length_b [3.3961]
_cell_length_c [31.4744]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Te2W3Se4]
_chemical_formula_sum '[Te2 W3 Se4]'
_cell_volume [314.3768]
_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
[
Te Te0 1 0.3333 0.6667 0.5185 1
Te Te1 1 0.3333 0.6667 0.6382 1
W W2 1 0.0000 0.0000 0.1157 1
W W3 1 0.0000 0.0000 0.5783 1
W W4 1 0.3333 0.6667 0.3470 1
Se Se5 1 0.0000 0.0000 0.2944 1
Se Se6 1 0.0000 0.0000 0.3996 1
Se Se7 1 0.3333 0.6667 0.0631 1
Se Se8 1 0.3333 0.6667 0.1682 1
]
|
ALEX_PBE
|
agm005021885
|
LiHoAlGa2
|
data_[Li2Ho2Al2Ga4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ho 1.2300 1.7500 1.0410
Al 1.6100 1.2500 0.6750
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [4.1039]
_cell_length_b [4.1039]
_cell_length_c [11.1102]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [LiHoAlGa2]
_chemical_formula_sum '[Li2 Ho2 Al2 Ga4]'
_cell_volume [187.1221]
_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
Ho Ho1 2 0.0000 0.5000 0.2500 1
Al Al2 2 0.0000 0.0000 0.5000 1
Ga Ga3 4 0.0000 0.5000 0.6398 1
]
|
ALEX_PBE
|
agm003912259
|
TaIn2W
|
data_[Ta2In4W2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
In 1.7800 1.5500 0.9400
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.1201]
_cell_length_b [2.9071]
_cell_length_c [5.2559]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.1099]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TaIn2W]
_chemical_formula_sum '[Ta2 In4 W2]'
_cell_volume [153.7505]
_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 0.0008 0.5000 0.5102 1
In In1 2 0.2523 0.5000 0.2500 1
In In2 2 0.4957 0.5000 0.9986 1
W W3 2 0.2512 0.0000 0.7411 1
]
|
ALEX_PBE
|
agm005636746
|
Dy2In3Ag
|
data_[Dy16In24Ag8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
In 1.7800 1.5500 0.9400
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [7.0851]
_cell_length_b [9.8019]
_cell_length_c [16.9839]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Dy2In3Ag]
_chemical_formula_sum '[Dy16 In24 Ag8]'
_cell_volume [1179.4952]
_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
[
Dy Dy0 8 0.2474 0.0000 0.5000 1
Dy Dy1 8 0.2500 0.2500 0.2500 1
In In2 16 0.0000 0.2446 0.4147 1
In In3 8 0.0000 0.0000 0.1690 1
Ag Ag4 8 0.0000 0.0000 0.3322 1
]
|
QE_TB
|
JQE-697617
|
PbS2
|
data_[Pb4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.9811]
_cell_length_b [5.9811]
_cell_length_c [5.9811]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [PbS2]
_chemical_formula_sum '[Pb4 S8]'
_cell_volume [213.9678]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pb Pb0 4 0.0000 0.0000 0.0000 1
S S1 8 0.2500 0.2500 0.2500 1
]
|
ALEX_PBE
|
agm006081603
|
KPa5S12
|
data_[K2Pa10S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pa 1.5000 1.8000 1.0400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [8.4187]
_cell_length_b [10.2325]
_cell_length_c [10.6249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [KPa5S12]
_chemical_formula_sum '[K2 Pa10 S24]'
_cell_volume [915.2753]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.0000 1
Pa Pa1 4 0.0000 0.3396 0.5000 1
Pa Pa2 4 0.0000 0.5000 0.1527 1
Pa Pa3 2 0.0000 0.0000 0.5000 1
S S4 8 0.0000 0.1827 0.3100 1
S S5 8 0.1905 0.5000 0.3479 1
S S6 8 0.1966 0.3471 0.0000 1
]
|
OQMD
|
403233
|
Ac2DyY
|
data_[Ac8Dy4Y4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Dy 1.2200 1.7500 1.1310
Y 1.2200 1.8000 1.0400
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.4735]
_cell_length_b [8.4735]
_cell_length_c [8.4735]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ac2DyY]
_chemical_formula_sum '[Ac8 Dy4 Y4]'
_cell_volume [608.4094]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ac Ac0 8 0.2500 0.2500 0.2500 1
Y Y1 4 0.0000 0.0000 0.0000 1
Dy Dy2 4 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm005636205
|
Nd2Dy6Y
|
data_[Nd4Dy12Y2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Dy 1.2200 1.7500 1.1310
Y 1.2200 1.8000 1.0400
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.5033]
_cell_length_b [10.3682]
_cell_length_c [16.2597]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Nd2Dy6Y]
_chemical_formula_sum '[Nd4 Dy12 Y2]'
_cell_volume [590.6073]
_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 0.0000 0.5000 0.1563 1
Dy Dy1 8 0.0000 0.1664 0.1774 1
Dy Dy2 4 0.0000 0.1889 0.5000 1
Y Y3 2 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm004775375
|
RbPm2AgO4
|
data_[Rb4Pm8Ag4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Pm 1.1300 1.8500 1.1100
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.6719]
_cell_length_b [12.2633]
_cell_length_c [12.7145]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [RbPm2AgO4]
_chemical_formula_sum '[Rb4 Pm8 Ag4 O16]'
_cell_volume [572.5259]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.0864 0.7500 1
Pm Pm1 8 0.0000 0.3674 0.5604 1
Ag Ag2 4 0.0000 0.1963 0.2500 1
O O3 8 0.0000 0.2507 0.0847 1
O O4 4 0.0000 0.0000 0.0000 1
O O5 4 0.0000 0.4212 0.7500 1
]
|
ALEX_PBE
|
agm001494885
|
KZnC2O
|
data_[K1Zn1C2O1]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.8190]
_cell_length_b [3.8190]
_cell_length_c [7.6070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [KZnC2O]
_chemical_formula_sum '[K1 Zn1 C2 O1]'
_cell_volume [110.9437]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0000 0.0000 0.5000 1
Zn Zn1 1 0.0000 0.0000 0.0000 1
C C2 2 0.0000 0.5000 0.0000 1
O O3 1 0.5000 0.5000 0.5000 1
]
|
ALEX_SCAN
|
agm005449743
|
KSc4In
|
data_[K4Sc16In4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sc 1.3600 1.6000 0.8850
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [8.5908]
_cell_length_b [8.5908]
_cell_length_c [8.5908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [KSc4In]
_chemical_formula_sum '[K4 Sc16 In4]'
_cell_volume [634.0156]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.2500 0.2500 0.2500 1
Sc Sc1 16 0.1275 0.1275 0.6275 1
In In2 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm004588488
|
KLi2W2O7
|
data_[K2Li4W4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.9585]
_cell_length_b [3.9585]
_cell_length_c [18.0355]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [KLi2W2O7]
_chemical_formula_sum '[K2 Li4 W4 O14]'
_cell_volume [282.6081]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.0000 1
Li Li1 4 0.0000 0.5000 0.2500 1
W W2 4 0.0000 0.0000 0.3872 1
O O3 8 0.0000 0.5000 0.1106 1
O O4 4 0.0000 0.0000 0.2824 1
O O5 2 0.0000 0.0000 0.5000 1
]
|
MP
|
mp-768377
|
FeCu(PO4)2
|
data_[Fe9Cu9P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.5871]
_cell_length_b [8.5871]
_cell_length_c [20.7206]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [FeCu(PO4)2]
_chemical_formula_sum '[Fe9 Cu9 P18 O72]'
_cell_volume [1323.2144]
_cell_formula_units_Z [9]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3 0.0000 0.0000 0.1433 1
Fe Fe1 3 0.0000 0.0000 0.3555 1
Fe Fe2 3 0.0000 0.0000 0.6438 1
Cu Cu3 3 0.0000 0.0000 0.4995 1
Cu Cu4 3 0.0000 0.0000 0.8565 1
Cu Cu5 3 0.0000 0.0000 0.9992 1
P P6 9 0.0002 0.7062 0.7501 1
P P7 9 0.0003 0.2945 0.2494 1
O O8 9 0.0069 0.1995 0.3108 1
O O9 9 0.0148 0.8351 0.4233 1
O O10 9 0.0223 0.1835 0.9253 1
O O11 9 0.1317 0.6680 0.4801 1
O O12 9 0.1388 0.4688 0.8550 1
O O13 9 0.1402 0.6706 0.3559 1
O O14 9 0.1692 0.4861 0.2421 1
O O15 9 0.1705 0.6856 0.7421 1
]
|
OQMD
|
1021484
|
InOF
|
data_[In4O4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.3493]
_cell_length_b [5.4325]
_cell_length_c [4.9332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.1810]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [InOF]
_chemical_formula_sum '[In4 O4 F4]'
_cell_volume [142.7745]
_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
[
In In0 4 0.2328 0.0347 0.2218 1
O O1 4 0.1342 0.1001 0.7862 1
F F2 4 0.4319 0.7281 0.9976 1
]
|
ALEX_PBE
|
agm005082376
|
LaTbIO6
|
data_[La2Tb2I2O12]
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
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [5.6997]
_cell_length_b [5.6997]
_cell_length_c [10.0638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [LaTbIO6]
_chemical_formula_sum '[La2 Tb2 I2 O12]'
_cell_volume [283.1330]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0000 0.0000 0.0000 1
Tb Tb1 2 0.3333 0.6667 0.2500 1
I I2 2 0.3333 0.6667 0.7500 1
O O3 12 0.0364 0.3738 0.6386 1
]
|
ALEX_PBE
|
agm005069660
|
CsPuNbO6
|
data_[Cs4Pu4Nb4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pu 1.2800 1.7500 0.9675
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.5395]
_cell_length_b [7.8341]
_cell_length_c [10.8376]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [CsPuNbO6]
_chemical_formula_sum '[Cs4 Pu4 Nb4 O24]'
_cell_volume [640.1305]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.2500 0.3830 1
Pu Pu1 4 0.0000 0.0000 0.0000 1
Nb Nb2 4 0.2500 0.2500 0.7500 1
O O3 16 0.1922 0.5658 0.1251 1
O O4 4 0.0000 0.2500 0.0701 1
O O5 4 0.0000 0.2500 0.6928 1
]
|
ALEX_PBE
|
agm004531678
|
Sm2Ni4AsP3
|
data_[Sm2Ni4As1P3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ni 1.9100 1.3500 0.7400
As 2.1800 1.1500 0.6600
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.0586]
_cell_length_b [4.0586]
_cell_length_c [9.2446]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Sm2Ni4AsP3]
_chemical_formula_sum '[Sm2 Ni4 As1 P3]'
_cell_volume [152.2761]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 2 0.0000 0.5000 0.7538 1
Ni Ni1 2 0.0000 0.5000 0.3754 1
Ni Ni2 1 0.0000 0.0000 0.0000 1
Ni Ni3 1 0.5000 0.5000 0.0000 1
As As4 1 0.5000 0.5000 0.5000 1
P P5 2 0.0000 0.5000 0.1275 1
P P6 1 0.0000 0.0000 0.5000 1
]
|
ALEX_SCAN
|
agm002570755
|
AgP3Au
|
data_[Ag1P3Au1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.6883]
_cell_length_b [4.6883]
_cell_length_c [4.6883]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [AgP3Au]
_chemical_formula_sum '[Ag1 P3 Au1]'
_cell_volume [103.0525]
_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
[
Ag Ag0 1 0.5000 0.5000 0.5000 1
P P1 3 0.0000 0.5000 0.5000 1
Au Au2 1 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm003517718
|
Tb(Nd4Ho)2
|
data_[Tb2Nd16Ho4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Nd 1.1400 1.8500 1.2765
Ho 1.2300 1.7500 1.0410
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.9148]
_cell_length_b [6.8159]
_cell_length_c [6.7259]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1956]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tb(Nd4Ho)2]
_chemical_formula_sum '[Tb2 Nd16 Ho4]'
_cell_volume [763.1823]
_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
Nd Nd1 8 0.0871 0.2615 0.4058 1
Nd Nd2 4 0.0944 0.5000 0.9144 1
Nd Nd3 4 0.2447 0.0000 0.3206 1
Ho Ho4 4 0.1971 0.0000 0.8080 1
]
|
ALEX_PBE
|
agm004647163
|
Ba6Ag2PI3
|
data_[Ba12Ag4P2I6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.3765]
_cell_length_b [14.5136]
_cell_length_c [9.0208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0674]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6Ag2PI3]
_chemical_formula_sum '[Ba12 Ag4 P2 I6]'
_cell_volume [1042.6167]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.2272 0.1572 0.2097 1
Ba Ba1 4 0.2430 0.0000 0.7873 1
Ag Ag2 4 0.0000 0.3340 0.0000 1
P P3 2 0.0000 0.0000 0.0000 1
I I4 4 0.0000 0.1686 0.5000 1
I I5 2 0.0000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm004021600
|
CoRuCl
|
data_[Co4Ru4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Ru 2.2000 1.3000 0.6610
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fmm2]
_cell_length_a [3.0548]
_cell_length_b [5.0939]
_cell_length_c [11.8007]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [42]
_chemical_formula_structural [CoRuCl]
_chemical_formula_sum '[Co4 Ru4 Cl4]'
_cell_volume [183.6279]
_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
[
Co Co0 4 0.0000 0.0000 0.6692 1
Ru Ru1 4 0.0000 0.0000 0.3204 1
Cl Cl2 4 0.0000 0.0000 0.0105 1
]
|
MP
|
mp-1223738
|
K7Rb5(Fe2O5)2
|
data_[K7Rb5Fe4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.0144]
_cell_length_b [9.7217]
_cell_length_c [9.7269]
_cell_angle_alpha [73.9809]
_cell_angle_beta [68.9458]
_cell_angle_gamma [68.9295]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K7Rb5(Fe2O5)2]
_chemical_formula_sum '[K7 Rb5 Fe4 O10]'
_cell_volume [569.3578]
_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 0.0003 0.2206 0.7802 1
Rb Rb1 1 0.2445 0.0930 0.0946 1
Rb Rb2 1 0.2505 0.5075 0.9916 1
K K3 1 0.2517 0.9895 0.5089 1
Rb Rb4 1 0.2521 0.4064 0.4080 1
K K5 1 0.4987 0.7216 0.2812 1
K K6 1 0.5006 0.2800 0.7202 1
Rb Rb7 1 0.7441 0.5945 0.5934 1
K K8 1 0.7516 0.0089 0.4895 1
K K9 1 0.7517 0.4892 0.0091 1
Rb Rb10 1 0.7527 0.9074 0.9064 1
K K11 1 0.9985 0.7815 0.2217 1
Fe Fe12 1 0.1509 0.6536 0.6516 1
Fe Fe13 1 0.3622 0.8441 0.8422 1
Fe Fe14 1 0.6534 0.1510 0.1528 1
Fe Fe15 1 0.8595 0.3430 0.3449 1
O O16 1 0.0877 0.4721 0.7520 1
O O17 1 0.0880 0.7545 0.4703 1
O O18 1 0.2913 0.7390 0.7322 1
O O19 1 0.4089 0.0314 0.7471 1
O O20 1 0.4094 0.7496 0.0296 1
O O21 1 0.5884 0.9708 0.2551 1
O O22 1 0.5965 0.2481 0.9694 1
O O23 1 0.7917 0.2360 0.2352 1
O O24 1 0.9003 0.5321 0.2536 1
O O25 1 0.9086 0.2465 0.5311 1
]
|
ALEX_PBE
|
agm001578586
|
B2MoPOs
|
data_[B2Mo1P1Os1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.7554]
_cell_length_b [3.7554]
_cell_length_c [4.8007]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [B2MoPOs]
_chemical_formula_sum '[B2 Mo1 P1 Os1]'
_cell_volume [67.7029]
_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
[
B B0 2 0.0000 0.5000 0.0000 1
Mo Mo1 1 0.0000 0.0000 0.5000 1
P P2 1 0.0000 0.0000 0.0000 1
Os Os3 1 0.5000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm003920653
|
Ba2ZrBr
|
data_[Ba2Zr1Br1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zr 1.3300 1.5500 0.8600
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [6.2828]
_cell_length_b [6.2828]
_cell_length_c [3.7090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Ba2ZrBr]
_chemical_formula_sum '[Ba2 Zr1 Br1]'
_cell_volume [146.4082]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.5000 0.0396 1
Zr Zr1 1 0.0000 0.0000 0.5000 1
Br Br2 1 0.5000 0.5000 0.5000 1
]
|
MP
|
mp-1025181
|
Tm2Cr2C3
|
data_[Tm4Cr4C6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Cr 1.6600 1.4000 0.9400
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.4390]
_cell_length_b [3.3103]
_cell_length_c [5.5098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4545]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tm2Cr2C3]
_chemical_formula_sum '[Tm4 Cr4 C6]'
_cell_volume [182.6002]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 4 0.1084 0.5000 0.3165 1
Cr Cr1 4 0.1550 0.0000 0.8866 1
C C2 4 0.2192 0.5000 0.7646 1
C C3 2 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm003552888
|
Er4Ni3Ge
|
data_[Er4Ni3Ge1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Ni 1.9100 1.3500 0.7400
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.8868]
_cell_length_b [4.0701]
_cell_length_c [10.2859]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Er4Ni3Ge]
_chemical_formula_sum '[Er4 Ni3 Ge1]'
_cell_volume [162.7184]
_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
[
Er Er0 1 0.0000 0.0000 0.8536 1
Er Er1 1 0.0000 0.5000 0.1437 1
Er Er2 1 0.5000 0.0000 0.3661 1
Er Er3 1 0.5000 0.5000 0.6409 1
Ni Ni4 1 0.0000 0.0000 0.5691 1
Ni Ni5 1 0.0000 0.5000 0.4301 1
Ni Ni6 1 0.5000 0.5000 0.9239 1
Ge Ge7 1 0.5000 0.0000 0.0726 1
]
|
ALEX_PBE
|
agm004807727
|
Tb2NdHoTl4
|
data_[Tb6Nd3Ho3Tl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Nd 1.1400 1.8500 1.2765
Ho 1.2300 1.7500 1.0410
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.4105]
_cell_length_b [5.4105]
_cell_length_c [26.5864]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Tb2NdHoTl4]
_chemical_formula_sum '[Tb6 Nd3 Ho3 Tl12]'
_cell_volume [674.0065]
_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 0.2493 1
Nd Nd1 3 0.0000 0.0000 0.0000 1
Ho Ho2 3 -0.0000 -0.0000 0.5000 1
Tl Tl3 6 0.0000 0.0000 0.1265 1
Tl Tl4 6 0.0000 0.0000 0.3766 1
]
|
ALEX_PBE
|
agm001489851
|
GaCuP2F
|
data_[Ga1Cu1P2F1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.3336]
_cell_length_b [4.3336]
_cell_length_c [4.4878]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [GaCuP2F]
_chemical_formula_sum '[Ga1 Cu1 P2 F1]'
_cell_volume [84.2815]
_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 0.5000 1
Cu Cu1 1 0.5000 0.5000 0.5000 1
P P2 2 0.0000 0.5000 0.0000 1
F F3 1 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm004344976
|
ZrMnRe2
|
data_[Zr3Mn3Re6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Mn 1.5500 1.4000 0.6483
Re 1.9000 1.3500 0.7125
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [2.7770]
_cell_length_b [2.7770]
_cell_length_c [28.0232]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [ZrMnRe2]
_chemical_formula_sum '[Zr3 Mn3 Re6]'
_cell_volume [187.1585]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 3 0.0000 0.0000 0.5000 1
Mn Mn1 3 -0.0000 -0.0000 0.0000 1
Re Re2 6 0.0000 0.0000 0.2610 1
]
|
OQMD
|
1063830
|
AlCuNO
|
data_[Al4Cu4N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Cu 1.9000 1.3500 0.8200
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [5.3210]
_cell_length_b [6.5243]
_cell_length_c [4.9562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [AlCuNO]
_chemical_formula_sum '[Al4 Cu4 N4 O4]'
_cell_volume [172.0591]
_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
[
Al Al0 4 0.0837 0.6218 0.9825 1
Cu Cu1 4 0.0614 0.1300 0.0137 1
N N2 4 0.0842 0.6108 0.6053 1
O O3 4 0.0608 0.1472 0.6009 1
]
|
ALEX_PBE
|
agm002107143
|
In2SiN
|
data_[In4Si2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [2.9176]
_cell_length_b [3.3904]
_cell_length_c [16.1475]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [In2SiN]
_chemical_formula_sum '[In4 Si2 N2]'
_cell_volume [159.7294]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 2 0.0000 0.0000 0.6014 1
In In1 2 0.0000 0.5000 0.4147 1
Si Si2 2 0.0000 0.5000 0.7442 1
N N3 2 0.0000 0.0000 0.3031 1
]
|
ALEX_PBE
|
agm002822323
|
InCu2Pt
|
data_[In4Cu8Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Cu 1.9000 1.3500 0.8200
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [3.8297]
_cell_length_b [3.8297]
_cell_length_c [18.5286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [InCu2Pt]
_chemical_formula_sum '[In4 Cu8 Pt4]'
_cell_volume [271.7580]
_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
[
In In0 4 0.0000 0.0000 0.5000 1
Cu Cu1 8 0.2172 0.2500 0.1250 1
Pt Pt2 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm003943392
|
ZnIn2Ir
|
data_[Zn1In2Ir1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
In 1.7800 1.5500 0.9400
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [3.2320]
_cell_length_b [3.9386]
_cell_length_c [5.7242]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [ZnIn2Ir]
_chemical_formula_sum '[Zn1 In2 Ir1]'
_cell_volume [72.8670]
_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
[
Zn Zn0 1 0.0000 0.0000 0.5000 1
In In1 2 0.5000 0.5000 0.2454 1
Ir Ir2 1 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm004652546
|
CeNd3(ErP3)2
|
data_[Ce2Nd6Er4P12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Nd 1.1400 1.8500 1.2765
Er 1.2400 1.7500 1.0300
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.0690]
_cell_length_b [12.2424]
_cell_length_c [7.0847]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4292]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CeNd3(ErP3)2]
_chemical_formula_sum '[Ce2 Nd6 Er4 P12]'
_cell_volume [578.2054]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 2 0.0000 0.0000 0.0000 1
Nd Nd1 4 0.0000 0.1665 0.5000 1
Nd Nd2 2 0.0000 0.5000 0.5000 1
Er Er3 4 0.0000 0.3334 0.0000 1
P P4 8 0.2466 0.1670 0.2388 1
P P5 4 0.2453 0.5000 0.2378 1
]
|
OQMD
|
387438
|
NbCr2Bi
|
data_[Nb4Cr8Bi4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Cr 1.6600 1.4000 0.9400
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.3637]
_cell_length_b [6.3637]
_cell_length_c [6.3637]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NbCr2Bi]
_chemical_formula_sum '[Nb4 Cr8 Bi4]'
_cell_volume [257.7104]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.0000 0.0000 0.0000 1
Cr Cr1 8 0.2500 0.2500 0.2500 1
Bi Bi2 4 0.0000 0.0000 0.5000 1
]
|
QE_TB
|
JQE-645828
|
NaSe
|
data_[Na2Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [4.2033]
_cell_length_b [5.9444]
_cell_length_c [4.2033]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [NaSe]
_chemical_formula_sum '[Na2 Se2]'
_cell_volume [105.0262]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.0500 1
Se Se1 2 0.0000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm001377526
|
PmHoAlAu
|
data_[Pm4Ho4Al4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Ho 1.2300 1.7500 1.0410
Al 1.6100 1.2500 0.6750
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.3417]
_cell_length_b [7.3417]
_cell_length_c [7.3417]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [PmHoAlAu]
_chemical_formula_sum '[Pm4 Ho4 Al4 Au4]'
_cell_volume [395.7223]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pm Pm0 4 0.2500 0.2500 0.7500 1
Ho Ho1 4 0.2500 0.2500 0.2500 1
Al Al2 4 0.0000 0.0000 0.0000 1
Au Au3 4 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm004542550
|
K2Np(SCl)2
|
data_[K4Np2S4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Np 1.3600 1.7500 1.0000
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.2419]
_cell_length_b [5.2419]
_cell_length_c [16.0608]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [K2Np(SCl)2]
_chemical_formula_sum '[K4 Np2 S4 Cl4]'
_cell_volume [441.3157]
_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 0.0000 0.3653 1
Np Np1 2 0.0000 0.0000 0.0000 1
S S2 4 0.0000 0.5000 0.0000 1
Cl Cl3 4 0.0000 0.0000 0.1692 1
]
|
OQMD
|
1461446
|
HfMgB4
|
data_[Hf1Mg1B4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [3.1091]
_cell_length_b [3.1091]
_cell_length_c [7.0393]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [HfMgB4]
_chemical_formula_sum '[Hf1 Mg1 B4]'
_cell_volume [58.9282]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 1 0.0000 0.0000 0.0000 1
Mg Mg1 1 0.0000 0.0000 0.5000 1
B B2 4 0.3333 0.6667 0.2467 1
]
|
OQMD
|
326557
|
YAu
|
data_[Y3Au3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.6416]
_cell_length_b [3.6416]
_cell_length_c [12.6472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [YAu]
_chemical_formula_sum '[Y3 Au3]'
_cell_volume [145.2446]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 3 -0.0000 -0.0000 0.5000 1
Au Au1 3 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm005115069
|
SmSc2Te
|
data_[Sm3Sc6Te3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Sc 1.3600 1.6000 0.8850
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.7612]
_cell_length_b [3.7612]
_cell_length_c [27.7877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [SmSc2Te]
_chemical_formula_sum '[Sm3 Sc6 Te3]'
_cell_volume [340.4379]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 3 0.0000 0.0000 0.4997 1
Sc Sc1 3 0.0000 0.0000 0.7368 1
Sc Sc2 3 0.0000 0.0000 0.9299 1
Te Te3 3 0.0000 0.0000 0.3336 1
]
|
ALEX_PBE
|
agm002897361
|
Ti2InGe
|
data_[Ti8In4Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
In 1.7800 1.5500 0.9400
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [7.3101]
_cell_length_b [7.3101]
_cell_length_c [5.7386]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Ti2InGe]
_chemical_formula_sum '[Ti8 In4 Ge4]'
_cell_volume [306.6577]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 8 0.2293 0.2500 0.1250 1
In In1 4 0.0000 0.0000 0.5000 1
Ge Ge2 4 0.0000 0.0000 0.0000 1
]
|
QE_TB
|
JQE-56830
|
MnAlRe
|
data_[Mn2Al2Re2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Al 1.6100 1.2500 0.6750
Re 1.9000 1.3500 0.7125
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.3477]
_cell_length_b [4.3477]
_cell_length_c [5.3745]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [MnAlRe]
_chemical_formula_sum '[Mn2 Al2 Re2]'
_cell_volume [87.9809]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.0000 0.0000 1
Al Al1 2 0.3333 0.6667 0.2500 1
Re Re2 2 0.3333 0.6667 0.7500 1
]
|
ALEX_PBE
|
agm003542522
|
Ce3Ge3Os
|
data_[Ce6Ge6Os2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Ge 2.0100 1.2500 0.7700
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [8.4211]
_cell_length_b [8.4211]
_cell_length_c [5.7629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Ce3Ge3Os]
_chemical_formula_sum '[Ce6 Ge6 Os2]'
_cell_volume [353.9231]
_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 6 0.0991 0.4195 0.2500 1
Ge Ge1 6 0.0827 0.3469 0.7500 1
Os Os2 2 0.3333 0.6667 0.7500 1
]
|
OQMD
|
739567
|
Y2CdB
|
data_[Y8Cd4B4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Cd 1.6900 1.5500 1.0900
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.0653]
_cell_length_b [7.0653]
_cell_length_c [7.0653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Y2CdB]
_chemical_formula_sum '[Y8 Cd4 B4]'
_cell_volume [352.6877]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0000 0.0000 0.0000 1
Y Y1 4 0.2500 0.2500 0.2500 1
Cd Cd2 4 0.2500 0.2500 0.7500 1
B B3 4 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm001594107
|
BeCoIrSe2
|
data_[Be1Co1Ir1Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Co 1.8800 1.3500 0.7683
Ir 2.2000 1.3500 0.7650
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.9376]
_cell_length_b [4.9376]
_cell_length_c [4.1216]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [BeCoIrSe2]
_chemical_formula_sum '[Be1 Co1 Ir1 Se2]'
_cell_volume [100.4859]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 1 0.0000 0.0000 0.5000 1
Co Co1 1 0.5000 0.5000 0.5000 1
Ir Ir2 1 0.0000 0.0000 0.0000 1
Se Se3 2 0.0000 0.5000 0.0000 1
]
|
OQMD
|
843147
|
CeMgGe
|
data_[Ce4Mg4Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Mg 1.3100 1.5000 0.8600
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.7785]
_cell_length_b [6.7785]
_cell_length_c [6.7785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [CeMgGe]
_chemical_formula_sum '[Ce4 Mg4 Ge4]'
_cell_volume [311.4576]
_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 0.0000 0.0000 0.0000 1
Mg Mg1 4 0.2500 0.2500 0.2500 1
Ge Ge2 4 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm001558410
|
YZn2SiGe
|
data_[Y1Zn2Si1Ge1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.3691]
_cell_length_b [5.3691]
_cell_length_c [5.2911]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [YZn2SiGe]
_chemical_formula_sum '[Y1 Zn2 Si1 Ge1]'
_cell_volume [152.5300]
_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
Zn Zn1 2 0.0000 0.5000 0.0000 1
Si Si2 1 0.0000 0.0000 0.5000 1
Ge Ge3 1 0.5000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm001249279
|
ThAlTc2
|
data_[Th1Al1Tc2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Al 1.6100 1.2500 0.6750
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.5700]
_cell_length_b [4.5700]
_cell_length_c [3.4872]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [ThAlTc2]
_chemical_formula_sum '[Th1 Al1 Tc2]'
_cell_volume [72.8286]
_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
[
Th Th0 1 0.0000 0.0000 0.5000 1
Al Al1 1 0.5000 0.5000 0.5000 1
Tc Tc2 2 0.0000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm001848657
|
HfZnIr
|
data_[Hf2Zn2Ir2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Zn 1.6500 1.3500 0.8800
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [2.8230]
_cell_length_b [2.8230]
_cell_length_c [14.1939]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [HfZnIr]
_chemical_formula_sum '[Hf2 Zn2 Ir2]'
_cell_volume [113.1126]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 2 0.0000 0.0000 0.1231 1
Zn Zn1 2 0.0000 0.0000 0.7762 1
Ir Ir2 2 0.0000 0.0000 0.9507 1
]
|
ALEX_PBE
|
agm002020752
|
CaTiSi
|
data_[Ca4Ti4Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.0937]
_cell_length_b [4.0937]
_cell_length_c [15.5814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [CaTiSi]
_chemical_formula_sum '[Ca4 Ti4 Si4]'
_cell_volume [261.1171]
_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 0.1729 1
Ti Ti1 4 0.0000 0.5000 0.0000 1
Si Si2 4 0.0000 0.0000 0.3861 1
]
|
ALEX_PBE
|
agm005932753
|
Zn8IrRh2
|
data_[Zn16Ir2Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ir 2.2000 1.3500 0.7650
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.1654]
_cell_length_b [6.8028]
_cell_length_c [11.3012]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Zn8IrRh2]
_chemical_formula_sum '[Zn16 Ir2 Rh4]'
_cell_volume [320.2403]
_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
[
Zn Zn0 8 0.0000 0.1985 0.1430 1
Zn Zn1 4 0.0000 0.0000 0.3558 1
Zn Zn2 4 0.0000 0.3139 0.5000 1
Ir Ir3 2 0.0000 0.5000 0.0000 1
Rh Rh4 4 0.0000 0.5000 0.2853 1
]
|
MP
|
mp-1247348
|
Sr5(RhN3)2
|
data_[Sr20Rh8N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Rh 2.2800 1.3500 0.7450
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.5543]
_cell_length_b [6.9263]
_cell_length_c [13.2493]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8341]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sr5(RhN3)2]
_chemical_formula_sum '[Sr20 Rh8 N24]'
_cell_volume [944.3659]
_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 8 0.0576 0.2607 0.4987 1
Sr Sr1 8 0.1600 0.1100 0.2226 1
Sr Sr2 4 0.0000 0.3692 0.7500 1
Rh Rh3 8 0.2314 0.0874 0.9422 1
N N4 8 0.0514 0.0419 0.8731 1
N N5 8 0.1430 0.4632 0.1443 1
N N6 8 0.2080 0.4596 0.9191 1
]
|
ALEX_PBE
|
agm001592575
|
KSrYOs2
|
data_[K1Sr1Y1Os2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sr 0.9500 2.0000 1.3200
Y 1.2200 1.8000 1.0400
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.0056]
_cell_length_b [5.0056]
_cell_length_c [4.9556]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [KSrYOs2]
_chemical_formula_sum '[K1 Sr1 Y1 Os2]'
_cell_volume [124.1696]
_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 0.5000 0.5000 0.0000 1
Sr Sr1 1 0.5000 0.5000 0.5000 1
Y Y2 1 0.0000 0.0000 0.5000 1
Os Os3 2 0.0000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm004669630
|
KRb3(CdH4)2
|
data_[K1Rb3Cd2H8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.3687]
_cell_length_b [6.3687]
_cell_length_c [8.2666]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [KRb3(CdH4)2]
_chemical_formula_sum '[K1 Rb3 Cd2 H8]'
_cell_volume [290.3752]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.3333 0.6667 0.6768 1
Rb Rb1 1 0.0000 0.0000 0.0000 1
K K2 1 0.0000 0.0000 0.5000 1
Cd Cd3 2 0.3333 0.6667 0.2166 1
H H4 6 0.1780 0.3559 0.3017 1
H H5 2 0.3333 0.6667 0.9999 1
]
|
ALEX_PBE
|
agm005691362
|
Tb3Th3Sc8
|
data_[Tb6Th6Sc16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Th 1.3000 1.8000 1.0800
Sc 1.3600 1.6000 0.8850
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [5.3538]
_cell_length_b [10.2704]
_cell_length_c [14.2770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Tb3Th3Sc8]
_chemical_formula_sum '[Tb6 Th6 Sc16]'
_cell_volume [785.0214]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.0000 0.3033 0.0000 1
Tb Tb1 2 0.0000 0.0000 0.0000 1
Th Th2 4 0.0000 0.5000 0.1893 1
Th Th3 2 0.0000 0.0000 0.5000 1
Sc Sc4 8 0.0000 0.1586 0.2245 1
Sc Sc5 8 0.0000 0.3414 0.3970 1
]
|
ALEX_PBE
|
agm002865228
|
NaTaMn2
|
data_[Na4Ta4Mn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ta 1.5000 1.4500 0.8200
Mn 1.5500 1.4000 0.6483
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [7.0355]
_cell_length_b [7.0355]
_cell_length_c [5.7395]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [NaTaMn2]
_chemical_formula_sum '[Na4 Ta4 Mn8]'
_cell_volume [284.0923]
_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
Ta Ta1 4 0.0000 0.0000 0.0000 1
Mn Mn2 8 0.2365 0.2500 0.1250 1
]
|
QE_TB
|
JQE-530191
|
IrAu
|
data_[Ir2Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ir 2.2000 1.3500 0.7650
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [4.3891]
_cell_length_b [2.5106]
_cell_length_c [5.1925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [IrAu]
_chemical_formula_sum '[Ir2 Au2]'
_cell_volume [57.2161]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ir Ir0 2 0.2500 0.0000 0.3960 1
Au Au1 2 0.2500 0.0000 0.8799 1
]
|
ALEX_PBE
|
agm004715438
|
Ac8Os3AuBr4
|
data_[Ac24Os9Au3Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Os 2.2000 1.3000 0.6730
Au 2.5400 1.3500 1.0700
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.7922]
_cell_length_b [8.7922]
_cell_length_c [24.6809]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ac8Os3AuBr4]
_chemical_formula_sum '[Ac24 Os9 Au3 Br12]'
_cell_volume [1652.2706]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ac Ac0 18 0.0181 0.5090 0.2683 1
Ac Ac1 6 0.0000 0.0000 0.2678 1
Os Os2 9 0.0000 0.5000 0.0000 1
Au Au3 3 -0.0000 -0.0000 0.0000 1
Br Br4 9 0.0000 0.5000 0.5000 1
Br Br5 3 -0.0000 -0.0000 0.5000 1
]
|
ALEX_PBE
|
agm001943046
|
DyScSe2
|
data_[Dy3Sc3Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Sc 1.3600 1.6000 0.8850
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.9817]
_cell_length_b [3.9817]
_cell_length_c [19.4264]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [DyScSe2]
_chemical_formula_sum '[Dy3 Sc3 Se6]'
_cell_volume [266.7249]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 3 -0.0000 -0.0000 0.5000 1
Sc Sc1 3 0.0000 0.0000 0.0000 1
Se Se2 6 0.0000 0.0000 0.2551 1
]
|
ALEX_PBE
|
agm002144596
|
CoPb4
|
data_[Co2Pb8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P4/nbm]
_cell_length_a [6.5616]
_cell_length_b [6.5616]
_cell_length_c [6.0749]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [125]
_chemical_formula_structural [CoPb4]
_chemical_formula_sum '[Co2 Pb8]'
_cell_volume [261.5501]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.0000 0.0000 0.0000 1
Pb Pb1 8 0.1817 0.3183 0.7537 1
]
|
ALEX_PBE
|
agm004878381
|
CaPa(CO4)2
|
data_[Ca1Pa1C2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Pa 1.5000 1.8000 1.0400
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [4.9381]
_cell_length_b [4.9381]
_cell_length_c [7.1192]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [CaPa(CO4)2]
_chemical_formula_sum '[Ca1 Pa1 C2 O8]'
_cell_volume [150.3447]
_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 0.0000 1
Pa Pa1 1 0.0000 0.0000 0.5000 1
C C2 2 0.3333 0.6667 0.7696 1
O O3 6 0.1098 0.3701 0.7013 1
O O4 2 0.3333 0.6667 0.9596 1
]
|
ALEX_PBE
|
agm004738994
|
Tb2DyY2Th
|
data_[Tb4Dy2Y4Th2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Dy 1.2200 1.7500 1.1310
Y 1.2200 1.8000 1.0400
Th 1.3000 1.8000 1.0800
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [7.0130]
_cell_length_b [5.6326]
_cell_length_c [9.7852]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [Tb2DyY2Th]
_chemical_formula_sum '[Tb4 Dy2 Y4 Th2]'
_cell_volume [386.5326]
_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 0.2500 0.0000 0.6734 1
Tb Tb1 2 0.2500 0.5000 0.1590 1
Dy Dy2 2 0.0000 0.0000 0.0000 1
Y Y3 2 0.0000 0.5000 0.5000 1
Y Y4 2 0.2500 0.0000 0.3414 1
Th Th5 2 0.2500 0.5000 0.8263 1
]
|
OQMD
|
990557
|
RbSmEu
|
data_[Rb4Sm4Eu4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sm 1.1700 1.8500 1.2290
Eu 1.2000 1.8500 1.1985
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [8.6677]
_cell_length_b [8.6677]
_cell_length_c [8.6677]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [RbSmEu]
_chemical_formula_sum '[Rb4 Sm4 Eu4]'
_cell_volume [651.1909]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.0000 0.0000 1
Sm Sm1 4 0.2500 0.2500 0.2500 1
Eu Eu2 4 0.2500 0.2500 0.7500 1
]
|
ALEX_PBE
|
agm003727193
|
InGaNi3
|
data_[In4Ga4Ni12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ga 1.8100 1.3000 0.7600
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.5744]
_cell_length_b [5.4378]
_cell_length_c [6.3403]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3658]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [InGaNi3]
_chemical_formula_sum '[In4 Ga4 Ni12]'
_cell_volume [280.5592]
_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
[
In In0 2 0.3265 0.0000 0.8263 1
In In1 2 0.4543 0.0000 0.3317 1
Ga Ga2 2 0.0891 0.0000 0.0870 1
Ga Ga3 2 0.2822 0.5000 0.7666 1
Ni Ni4 4 0.0396 0.2293 0.7232 1
Ni Ni5 4 0.2248 0.2465 0.4293 1
Ni Ni6 2 0.1567 0.5000 0.0768 1
Ni Ni7 2 0.4516 0.5000 0.3675 1
]
|
ALEX_PBE
|
agm005115809
|
PuPaTe2
|
data_[Pu3Pa3Te6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
Pa 1.5000 1.8000 1.0400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.0919]
_cell_length_b [4.0919]
_cell_length_c [24.6675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [PuPaTe2]
_chemical_formula_sum '[Pu3 Pa3 Te6]'
_cell_volume [357.6892]
_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
[
Pu Pu0 3 0.0000 0.0000 0.5022 1
Pa Pa1 3 0.0000 0.0000 0.3317 1
Te Te2 3 0.0000 0.0000 0.7488 1
Te Te3 3 0.0000 0.0000 0.9173 1
]
|
OQMD
|
1667321
|
NaTl2InCl6
|
data_[Na2Tl4In2Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tl 1.6200 1.9000 1.3325
In 1.7800 1.5500 0.9400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [7.2606]
_cell_length_b [7.2606]
_cell_length_c [10.6432]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [NaTl2InCl6]
_chemical_formula_sum '[Na2 Tl4 In2 Cl12]'
_cell_volume [561.0676]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.5000 1
Tl Tl1 4 0.0000 0.5000 0.2500 1
In In2 2 0.0000 0.0000 0.0000 1
Cl Cl3 8 0.1791 0.7005 0.0000 1
Cl Cl4 4 0.0000 0.0000 0.2392 1
]
|
ALEX_PBE
|
agm004837109
|
LiPr2PaAs4
|
data_[Li1Pr2Pa1As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Pr 1.1300 1.8500 1.0600
Pa 1.5000 1.8000 1.0400
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.1724]
_cell_length_b [4.2526]
_cell_length_c [7.2510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0356]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [LiPr2PaAs4]
_chemical_formula_sum '[Li1 Pr2 Pa1 As4]'
_cell_volume [209.0710]
_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 0.5000 0.5000 0.0000 1
Pr Pr1 1 0.0000 0.5000 0.5000 1
Pr Pr2 1 0.5000 0.0000 0.5000 1
Pa Pa3 1 0.0000 0.0000 0.0000 1
As As4 2 0.2418 0.5000 0.2314 1
As As5 2 0.2430 0.0000 0.7659 1
]
|
ALEX_PBE
|
agm001574853
|
BaCaSbRu2
|
data_[Ba1Ca1Sb1Ru2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
Sb 2.0500 1.4500 0.8300
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.9594]
_cell_length_b [4.9594]
_cell_length_c [5.7863]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [BaCaSbRu2]
_chemical_formula_sum '[Ba1 Ca1 Sb1 Ru2]'
_cell_volume [142.3189]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0000 0.0000 0.5000 1
Ca Ca1 1 0.0000 0.0000 0.0000 1
Sb Sb2 1 0.5000 0.5000 0.5000 1
Ru Ru3 2 0.0000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm004693938
|
Rb3Ac3SbS8
|
data_[Rb9Ac9Sb3S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ac 1.1000 1.9500 1.2600
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.6707]
_cell_length_b [8.6707]
_cell_length_c [23.5767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Rb3Ac3SbS8]
_chemical_formula_sum '[Rb9 Ac9 Sb3 S24]'
_cell_volume [1535.0573]
_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
[
Rb Rb0 9 0.0000 0.5000 0.5000 1
Ac Ac1 9 0.0000 0.5000 0.0000 1
Sb Sb2 3 -0.0000 -0.0000 0.0000 1
S S3 18 0.0317 0.5159 0.7295 1
S S4 6 0.0000 0.0000 0.2653 1
]
|
ALEX_PBE
|
agm003387550
|
Li2PmPt2
|
data_[Li4Pm2Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Pm 1.1300 1.8500 1.1100
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.8288]
_cell_length_b [3.8288]
_cell_length_c [12.8352]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Li2PmPt2]
_chemical_formula_sum '[Li4 Pm2 Pt4]'
_cell_volume [188.1561]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.5000 0.2500 1
Pm Pm1 2 0.0000 0.0000 0.0000 1
Pt Pt2 4 0.0000 0.0000 0.3921 1
]
|
OQMD
|
764646
|
LiZnCoPt
|
data_[Li4Zn4Co4Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
Co 1.8800 1.3500 0.7683
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.8902]
_cell_length_b [5.8902]
_cell_length_c [5.8902]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LiZnCoPt]
_chemical_formula_sum '[Li4 Zn4 Co4 Pt4]'
_cell_volume [204.3577]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.5000 1
Zn Zn1 4 0.0000 0.0000 0.0000 1
Co Co2 4 0.2500 0.2500 0.2500 1
Pt Pt3 4 0.2500 0.2500 0.7500 1
]
|
ALEX_PBE
|
agm005886387
|
Cs3BS3
|
data_[Cs9B3S9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [8.8555]
_cell_length_b [8.8555]
_cell_length_c [13.4606]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Cs3BS3]
_chemical_formula_sum '[Cs9 B3 S9]'
_cell_volume [914.1490]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 9 0.0007 0.5004 0.5048 1
B B1 3 0.0000 0.0000 0.3695 1
S S2 9 0.0931 0.5465 0.0304 1
]
|
ALEX_PBE
|
agm002299552
|
Ba2USeO6
|
data_[Ba4U2Se2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
U 1.3800 1.7500 0.9913
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.5679]
_cell_length_b [5.8961]
_cell_length_c [5.4600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.6682]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2USeO6]
_chemical_formula_sum '[Ba4 U2 Se2 O12]'
_cell_volume [348.4343]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2286 0.5000 0.2152 1
U U1 2 0.0000 0.0000 0.0000 1
Se Se2 2 0.0000 0.5000 0.5000 1
O O3 8 0.0674 0.2545 0.7999 1
O O4 4 0.1717 0.0000 0.2623 1
]
|
ALEX_PBE
|
agm003424901
|
LaSm3Ge2
|
data_[La4Sm12Ge8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Sm 1.1700 1.8500 1.2290
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.6557]
_cell_length_b [4.4719]
_cell_length_c [9.4646]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.8589]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LaSm3Ge2]
_chemical_formula_sum '[La4 Sm12 Ge8]'
_cell_volume [683.4103]
_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 0.1160 0.0000 0.6345 1
Sm Sm1 4 0.0503 0.0000 0.1948 1
Sm Sm2 4 0.1500 0.5000 0.9765 1
Sm Sm3 4 0.1921 0.5000 0.3835 1
Ge Ge4 4 0.0101 0.5000 0.3668 1
Ge Ge5 4 0.2359 0.0000 0.2078 1
]
|
ALEX_PBE
|
agm006130344
|
Pm5PrBi6
|
data_[Pm10Pr2Bi12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Pr 1.1300 1.8500 1.0600
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.9495]
_cell_length_b [13.7714]
_cell_length_c [7.9503]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4942]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pm5PrBi6]
_chemical_formula_sum '[Pm10 Pr2 Bi12]'
_cell_volume [820.4693]
_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 0.1657 0.5000 1
Pm Pm1 4 0.0000 0.3330 0.0000 1
Pr Pr2 2 0.0000 0.0000 0.0000 1
Pm Pm3 2 0.0000 0.5000 0.5000 1
Bi Bi4 8 0.2483 0.3323 0.7484 1
Bi Bi5 4 0.2480 0.5000 0.2507 1
]
|
ALEX_PBE
|
agm001336057
|
ZrSnIrRh
|
data_[Zr4Sn4Ir4Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Sn 1.9600 1.4500 0.8300
Ir 2.2000 1.3500 0.7650
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.5575]
_cell_length_b [6.5575]
_cell_length_c [6.5575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ZrSnIrRh]
_chemical_formula_sum '[Zr4 Sn4 Ir4 Rh4]'
_cell_volume [281.9791]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.0000 0.0000 0.5000 1
Sn Sn1 4 0.0000 0.0000 0.0000 1
Ir Ir2 4 0.2500 0.2500 0.7500 1
Rh Rh3 4 0.2500 0.2500 0.2500 1
]
|
ALEX_PBE
|
agm002570698
|
V3CuP
|
data_[V3Cu1P1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.3300]
_cell_length_b [4.3300]
_cell_length_c [4.3300]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [V3CuP]
_chemical_formula_sum '[V3 Cu1 P1]'
_cell_volume [81.1822]
_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
[
V V0 3 0.0000 0.0000 0.5000 1
Cu Cu1 1 0.5000 0.5000 0.5000 1
P P2 1 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm003955831
|
ZrMnMo2
|
data_[Zr1Mn1Mo2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Mn 1.5500 1.4000 0.6483
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [2.8444]
_cell_length_b [4.3625]
_cell_length_c [5.2955]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0895]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [ZrMnMo2]
_chemical_formula_sum '[Zr1 Mn1 Mo2]'
_cell_volume [64.6947]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 1 0.5010 0.0000 0.5080 1
Mn Mn1 1 0.2424 0.5000 0.7610 1
Mo Mo2 1 0.7596 0.5000 0.2309 1
Mo Mo3 1 0.9971 0.0000 0.0001 1
]
|
ALEX_PBE
|
agm002405364
|
Ti3GaB
|
data_[Ti3Ga1B1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Ga 1.8100 1.3000 0.7600
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.2508]
_cell_length_b [4.2508]
_cell_length_c [4.2508]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Ti3GaB]
_chemical_formula_sum '[Ti3 Ga1 B1]'
_cell_volume [76.8100]
_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
[
Ti Ti0 3 0.0000 0.0000 0.5000 1
Ga Ga1 1 0.5000 0.5000 0.5000 1
B B2 1 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm003347117
|
Tb3(NpSe3)2
|
data_[Tb9Np6Se18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Np 1.3600 1.7500 1.0000
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.1206]
_cell_length_b [4.1206]
_cell_length_c [59.9950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Tb3(NpSe3)2]
_chemical_formula_sum '[Tb9 Np6 Se18]'
_cell_volume [882.2030]
_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 0.2777 1
Tb Tb1 3 0.0000 0.0000 0.0000 1
Np Np2 6 0.0000 0.0000 0.4452 1
Se Se3 6 0.0000 0.0000 0.0830 1
Se Se4 6 0.0000 0.0000 0.1967 1
Se Se5 6 0.0000 0.0000 0.3610 1
]
|
ALEX_PBE
|
agm003358328
|
Rb3(ZnCl4)2
|
data_[Rb9Zn6Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Zn 1.6500 1.3500 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.0950]
_cell_length_b [7.0950]
_cell_length_c [28.1220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Rb3(ZnCl4)2]
_chemical_formula_sum '[Rb9 Zn6 Cl24]'
_cell_volume [1225.9678]
_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
[
Rb Rb0 6 0.0000 0.0000 0.2071 1
Rb Rb1 3 0.0000 0.0000 0.0000 1
Zn Zn2 6 0.0000 0.0000 0.4043 1
Cl Cl3 18 0.0097 0.5049 0.7686 1
Cl Cl4 6 0.0000 0.0000 0.3244 1
]
|
ALEX_PBE
|
agm001742489
|
MnWO2F
|
data_[Mn1W1O2F1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.0189]
_cell_length_b [4.0189]
_cell_length_c [3.9099]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [MnWO2F]
_chemical_formula_sum '[Mn1 W1 O2 F1]'
_cell_volume [63.1494]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 1 0.0000 0.0000 0.0000 1
W W1 1 0.5000 0.5000 0.5000 1
O O2 2 0.0000 0.5000 0.0000 1
F F3 1 0.0000 0.0000 0.5000 1
]
|
MP
|
mp-752976
|
Mn4OF6
|
data_[Mn8O2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_2/nmc]
_cell_length_a [7.2824]
_cell_length_b [7.2824]
_cell_length_c [5.2434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [137]
_chemical_formula_structural [Mn4OF6]
_chemical_formula_sum '[Mn8 O2 F12]'
_cell_volume [278.0706]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 8 0.0000 0.2500 0.1960 1
O O1 2 0.0000 0.0000 0.0000 1
F F2 8 0.2096 0.2096 0.5000 1
F F3 4 0.0000 0.5000 0.4175 1
]
|
ALEX_SCAN
|
agm002258106
|
Dy2C2I
|
data_[Dy8C8I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.8083]
_cell_length_b [4.1277]
_cell_length_c [6.5598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.8087]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Dy2C2I]
_chemical_formula_sum '[Dy8 C8 I4]'
_cell_volume [393.8480]
_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
[
Dy Dy0 8 0.1643 0.3173 0.6508 1
C C1 8 0.2239 0.1241 0.0250 1
I I2 4 0.0000 0.2278 0.2500 1
]
|
ALEX_PBE
|
agm003515478
|
Mn2CuI8
|
data_[Mn4Cu2I16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Cu 1.9000 1.3500 0.8200
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.3907]
_cell_length_b [10.6845]
_cell_length_c [7.1892]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.9032]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mn2CuI8]
_chemical_formula_sum '[Mn4 Cu2 I16]'
_cell_volume [946.7255]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.2141 0.0000 0.6720 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
I I2 8 0.0972 0.1767 0.8115 1
I I3 4 0.0839 0.5000 0.2112 1
I I4 4 0.2225 0.0000 0.3177 1
]
|
OQMD
|
399770
|
Pm2TiAg
|
data_[Pm8Ti4Ag4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Ti 1.5400 1.4000 0.8517
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.3644]
_cell_length_b [7.3644]
_cell_length_c [7.3644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Pm2TiAg]
_chemical_formula_sum '[Pm8 Ti4 Ag4]'
_cell_volume [399.4093]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pm Pm0 8 0.2500 0.2500 0.2500 1
Ti Ti1 4 0.0000 0.0000 0.0000 1
Ag Ag2 4 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm004130352
|
Fe2WCl
|
data_[Fe4W2Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
W 2.3600 1.3500 0.7667
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [3.0319]
_cell_length_b [4.7003]
_cell_length_c [8.2366]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [Fe2WCl]
_chemical_formula_sum '[Fe4 W2 Cl2]'
_cell_volume [117.3778]
_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 0.0000 0.0000 0.0093 1
Fe Fe1 2 0.0000 0.5000 0.2406 1
W W2 2 0.0000 0.0000 0.4862 1
Cl Cl3 2 0.0000 0.5000 0.7639 1
]
|
ALEX_PBE
|
agm005028810
|
BaPaSe3Cl
|
data_[Ba4Pa4Se12Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Pa 1.5000 1.8000 1.0400
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.9538]
_cell_length_b [19.9915]
_cell_length_c [7.1633]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaPaSe3Cl]
_chemical_formula_sum '[Ba4 Pa4 Se12 Cl4]'
_cell_volume [709.4141]
_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 0.4391 0.7500 1
Pa Pa1 4 0.0000 0.2006 0.7500 1
Se Se2 8 0.0000 0.3068 0.0278 1
Se Se3 4 0.0000 0.0643 0.7500 1
Cl Cl4 4 0.0000 0.1384 0.2500 1
]
|
ALEX_PBE
|
agm004241027
|
ZnIrW
|
data_[Zn1Ir1W1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ir 2.2000 1.3500 0.7650
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [4.3053]
_cell_length_b [4.3053]
_cell_length_c [2.7573]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [ZnIrW]
_chemical_formula_sum '[Zn1 Ir1 W1]'
_cell_volume [44.2599]
_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
[
Zn Zn0 1 0.3333 0.6667 0.5000 1
Ir Ir1 1 0.0000 0.0000 0.5000 1
W W2 1 0.6667 0.3333 0.0000 1
]
|
MP
|
mp-1076892
|
BaSr7Fe7CoO20
|
data_[Ba4Sr28Fe28Co4O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.1470]
_cell_length_b [11.5259]
_cell_length_c [17.8822]
_cell_angle_alpha [108.5814]
_cell_angle_beta [108.0777]
_cell_angle_gamma [90.0866]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BaSr7Fe7CoO20]
_chemical_formula_sum '[Ba4 Sr28 Fe28 Co4 O80]'
_cell_volume [2057.3456]
_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 1 0.1895 0.9473 0.8860 1
Ba Ba1 1 0.6901 0.9476 0.8863 1
Ba Ba2 1 0.6946 0.4490 0.8863 1
Ba Ba3 1 0.9453 0.6914 0.8868 1
Sr Sr4 1 0.0513 0.8135 0.6059 1
Sr Sr5 1 0.0525 0.3104 0.6073 1
Sr Sr6 1 0.0553 0.8184 0.1119 1
Sr Sr7 1 0.0553 0.3184 0.1115 1
Sr Sr8 1 0.1930 0.4554 0.8917 1
Sr Sr9 1 0.1941 0.9547 0.3910 1
Sr Sr10 1 0.1942 0.4564 0.3911 1
Sr Sr11 1 0.3018 0.5448 0.1110 1
Sr Sr12 1 0.3024 0.5426 0.6077 1
Sr Sr13 1 0.3035 0.0464 0.6093 1
Sr Sr14 1 0.3038 0.0488 0.1108 1
Sr Sr15 1 0.4393 0.6843 0.8911 1
Sr Sr16 1 0.4437 0.1866 0.3907 1
Sr Sr17 1 0.4441 0.6848 0.3906 1
Sr Sr18 1 0.4454 0.1860 0.8929 1
Sr Sr19 1 0.5522 0.3132 0.1108 1
Sr Sr20 1 0.5525 0.8146 0.1108 1
Sr Sr21 1 0.5525 0.8118 0.6048 1
Sr Sr22 1 0.5526 0.3101 0.6065 1
Sr Sr23 1 0.6945 0.9541 0.3904 1
Sr Sr24 1 0.6945 0.4557 0.3907 1
Sr Sr25 1 0.8023 0.0473 0.6085 1
Sr Sr26 1 0.8026 0.5419 0.6069 1
Sr Sr27 1 0.8033 0.0477 0.1108 1
Sr Sr28 1 0.8099 0.5457 0.1105 1
Sr Sr29 1 0.9431 0.1881 0.8926 1
Sr Sr30 1 0.9440 0.6848 0.3901 1
Sr Sr31 1 0.9444 0.1864 0.3905 1
Fe Fe32 1 0.1406 0.6509 0.7434 1
Fe Fe33 1 0.1421 0.1608 0.7503 1
Fe Fe34 1 0.1438 0.1635 0.2543 1
Fe Fe35 1 0.1440 0.6624 0.2532 1
Fe Fe36 1 0.2453 0.2493 0.4987 1
Fe Fe37 1 0.2460 0.7504 0.5004 1
Fe Fe38 1 0.2462 0.2507 0.0014 1
Fe Fe39 1 0.3847 0.8371 0.7427 1
Fe Fe40 1 0.3860 0.3377 0.7472 1
Fe Fe41 1 0.3931 0.3412 0.2515 1
Fe Fe42 1 0.3944 0.8409 0.2526 1
Fe Fe43 1 0.4954 0.9985 0.4983 1
Fe Fe44 1 0.4960 0.4994 0.5005 1
Fe Fe45 1 0.5000 0.5027 0.0074 1
Fe Fe46 1 0.6319 0.6558 0.7436 1
Fe Fe47 1 0.6404 0.1567 0.7475 1
Fe Fe48 1 0.6429 0.1612 0.2528 1
Fe Fe49 1 0.6431 0.6594 0.2507 1
Fe Fe50 1 0.7452 0.2488 0.4977 1
Fe Fe51 1 0.7464 0.7505 0.5001 1
Fe Fe52 1 0.7502 0.7566 0.0094 1
Fe Fe53 1 0.7503 0.2524 0.0069 1
Fe Fe54 1 0.8836 0.8373 0.7392 1
Fe Fe55 1 0.8928 0.8404 0.2513 1
Fe Fe56 1 0.8930 0.3408 0.2515 1
Fe Fe57 1 0.8952 0.3375 0.7477 1
Fe Fe58 1 0.9952 0.9990 0.4983 1
Fe Fe59 1 0.9970 0.4996 0.5008 1
Co Co60 1 0.0000 0.5030 0.0039 1
Co Co61 1 0.0020 0.0088 0.0127 1
Co Co62 1 0.2529 0.7562 0.0132 1
Co Co63 1 0.5010 0.0054 0.0100 1
O O64 1 0.0515 0.7935 0.7381 1
O O65 1 0.0569 0.0470 0.1503 1
O O66 1 0.0577 0.0457 0.6410 1
O O67 1 0.0583 0.5375 0.6334 1
O O68 1 0.0623 0.5471 0.1477 1
O O69 1 0.0649 0.8121 0.2520 1
O O70 1 0.0658 0.3131 0.2526 1
O O71 1 0.0679 0.3109 0.7474 1
O O72 1 0.1158 0.8729 0.4900 1
O O73 1 0.1167 0.3704 0.4896 1
O O74 1 0.1195 0.8841 0.0020 1
O O75 1 0.1225 0.3766 0.9967 1
O O76 1 0.1237 0.1325 0.0117 1
O O77 1 0.1246 0.6264 0.5064 1
O O78 1 0.1247 0.1260 0.5070 1
O O79 1 0.1367 0.6368 0.0118 1
O O80 1 0.1683 0.1676 0.8624 1
O O81 1 0.1697 0.6577 0.3622 1
O O82 1 0.1708 0.6468 0.8511 1
O O83 1 0.1712 0.1572 0.3633 1
O O84 1 0.2995 0.8423 0.6333 1
O O85 1 0.3021 0.3415 0.6371 1
O O86 1 0.3109 0.8491 0.1450 1
O O87 1 0.3116 0.3457 0.1426 1
O O88 1 0.3130 0.6869 0.7466 1
O O89 1 0.3139 0.1863 0.7496 1
O O90 1 0.3153 0.1910 0.2516 1
O O91 1 0.3165 0.6909 0.2518 1
O O92 1 0.3627 0.8584 0.9968 1
O O93 1 0.3665 0.3677 0.4904 1
O O94 1 0.3671 0.8696 0.4908 1
O O95 1 0.3702 0.3728 0.9950 1
O O96 1 0.3745 0.1348 0.0106 1
O O97 1 0.3751 0.6296 0.5072 1
O O98 1 0.3755 0.1293 0.5078 1
O O99 1 0.3802 0.6257 0.0113 1
O O100 1 0.4141 0.9552 0.8481 1
O O101 1 0.4156 0.4520 0.8554 1
O O102 1 0.4179 0.4551 0.3600 1
O O103 1 0.4187 0.9561 0.3607 1
O O104 1 0.5511 0.8010 0.7369 1
O O105 1 0.5526 0.5373 0.6352 1
O O106 1 0.5527 0.2992 0.7398 1
O O107 1 0.5574 0.0457 0.1469 1
O O108 1 0.5586 0.5453 0.1426 1
O O109 1 0.5603 0.0410 0.6382 1
O O110 1 0.5656 0.3115 0.2522 1
O O111 1 0.5658 0.8101 0.2517 1
O O112 1 0.6158 0.8711 0.4880 1
O O113 1 0.6176 0.3709 0.4906 1
O O114 1 0.6183 0.8679 0.9973 1
O O115 1 0.6192 0.3762 0.9983 1
O O116 1 0.6253 0.6260 0.5066 1
O O117 1 0.6255 0.1267 0.5070 1
O O118 1 0.6269 0.6276 0.0111 1
O O119 1 0.6300 0.1353 0.0121 1
O O120 1 0.6620 0.6632 0.8551 1
O O121 1 0.6683 0.1667 0.8597 1
O O122 1 0.6690 0.6546 0.3595 1
O O123 1 0.6699 0.1563 0.3621 1
O O124 1 0.7984 0.6907 0.7386 1
O O125 1 0.8036 0.8435 0.6302 1
O O126 1 0.8075 0.8447 0.1424 1
O O127 1 0.8089 0.3423 0.6381 1
O O128 1 0.8102 0.3453 0.1425 1
O O129 1 0.8132 0.1894 0.7487 1
O O130 1 0.8147 0.1904 0.2515 1
O O131 1 0.8153 0.6894 0.2505 1
O O132 1 0.8670 0.3678 0.4900 1
O O133 1 0.8677 0.8698 0.4897 1
O O134 1 0.8725 0.3696 0.9985 1
O O135 1 0.8728 0.8766 0.0017 1
O O136 1 0.8756 0.6294 0.5067 1
O O137 1 0.8757 0.1290 0.5068 1
O O138 1 0.8793 0.6353 0.0122 1
O O139 1 0.8810 0.1320 0.0118 1
O O140 1 0.9126 0.9564 0.8434 1
O O141 1 0.9173 0.4551 0.3595 1
O O142 1 0.9175 0.9555 0.3594 1
O O143 1 0.9268 0.4490 0.8558 1
]
|
ALEX_PBE
|
agm003337079
|
Dy2Ho4Sc3
|
data_[Dy2Ho4Sc3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ho 1.2300 1.7500 1.0410
Sc 1.3600 1.6000 0.8850
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.4826]
_cell_length_b [3.4826]
_cell_length_c [25.1387]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Dy2Ho4Sc3]
_chemical_formula_sum '[Dy2 Ho4 Sc3]'
_cell_volume [264.0404]
_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 1 0.6667 0.3333 0.0846 1
Dy Dy1 1 0.6667 0.3333 0.8736 1
Ho Ho2 1 0.0000 0.0000 0.5471 1
Ho Ho3 1 0.0000 0.0000 0.7582 1
Ho Ho4 1 0.6667 0.3333 0.2222 1
Ho Ho5 1 0.6667 0.3333 0.4323 1
Sc Sc6 1 0.0000 0.0000 0.3264 1
Sc Sc7 1 0.0000 0.0000 0.9801 1
Sc Sc8 1 0.6667 0.3333 0.6527 1
]
|
ALEX_PBE
|
agm001967562
|
CaTm2Mg
|
data_[Ca3Tm6Mg3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Tm 1.2500 1.7500 1.0950
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.4877]
_cell_length_b [3.4877]
_cell_length_c [36.0622]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CaTm2Mg]
_chemical_formula_sum '[Ca3 Tm6 Mg3]'
_cell_volume [379.8916]
_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 0.0000 1
Tm Tm1 6 0.0000 0.0000 0.0937 1
Mg Mg2 3 -0.0000 -0.0000 0.5000 1
]
|
ALEX_PBE
|
agm005485709
|
As3Rh4
|
data_[As3Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.2922]
_cell_length_b [5.2922]
_cell_length_c [4.7139]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [As3Rh4]
_chemical_formula_sum '[As3 Rh4]'
_cell_volume [114.3353]
_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
[
As As0 3 0.0000 0.5000 0.0000 1
Rh Rh1 2 0.0000 0.0000 0.2568 1
Rh Rh2 2 0.3333 0.6667 0.5000 1
]
|
ALEX_PBE
|
agm001678374
|
RbTlAs2Se
|
data_[Rb1Tl1As2Se1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Tl 1.6200 1.9000 1.3325
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.4869]
_cell_length_b [5.4869]
_cell_length_c [5.7303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [RbTlAs2Se]
_chemical_formula_sum '[Rb1 Tl1 As2 Se1]'
_cell_volume [172.5169]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.5000 0.5000 0.5000 1
Tl Tl1 1 0.0000 0.0000 0.0000 1
As As2 2 0.0000 0.5000 0.0000 1
Se Se3 1 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm005707283
|
ZnH2I
|
data_[Zn2H4I2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.2679]
_cell_length_b [2.9848]
_cell_length_c [8.3901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7947]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [ZnH2I]
_chemical_formula_sum '[Zn2 H4 I2]'
_cell_volume [150.2698]
_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
[
Zn Zn0 2 0.4068 0.5000 0.8440 1
H H1 2 0.3141 0.5000 0.0203 1
H H2 2 0.3739 0.0000 0.7430 1
I I3 2 0.1385 0.5000 0.3141 1
]
|
OQMD
|
767253
|
TiCoHgBi
|
data_[Ti4Co4Hg4Bi4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Co 1.8800 1.3500 0.7683
Hg 2.0000 1.5000 1.2450
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.6708]
_cell_length_b [6.6708]
_cell_length_c [6.6708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [TiCoHgBi]
_chemical_formula_sum '[Ti4 Co4 Hg4 Bi4]'
_cell_volume [296.8494]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.2500 0.2500 0.7500 1
Co Co1 4 0.2500 0.2500 0.2500 1
Hg Hg2 4 0.0000 0.0000 0.5000 1
Bi Bi3 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm003357322
|
Tb2Pr8Ho3
|
data_[Tb4Pr16Ho6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Pr 1.1300 1.8500 1.0600
Ho 1.2300 1.7500 1.0410
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [7.7562]
_cell_length_b [20.5687]
_cell_length_c [5.7727]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Tb2Pr8Ho3]
_chemical_formula_sum '[Tb4 Pr16 Ho6]'
_cell_volume [920.9514]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.0000 0.2396 0.5000 1
Pr Pr1 8 0.2042 0.3948 0.5000 1
Pr Pr2 4 0.0000 0.1304 0.0000 1
Pr Pr3 4 0.0000 0.3261 0.0000 1
Ho Ho4 4 0.2150 0.5000 0.0000 1
Ho Ho5 2 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm001150770
|
NpReMo2
|
data_[Np1Re1Mo2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Np 1.3600 1.7500 1.0000
Re 1.9000 1.3500 0.7125
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.1412]
_cell_length_b [3.1412]
_cell_length_c [7.0102]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [NpReMo2]
_chemical_formula_sum '[Np1 Re1 Mo2]'
_cell_volume [69.1722]
_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
[
Np Np0 1 0.5000 0.5000 0.5000 1
Re Re1 1 0.5000 0.5000 0.0000 1
Mo Mo2 2 0.0000 0.0000 0.2239 1
]
|
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