Database
stringclasses 3
values | Material ID
stringlengths 4
28
| Reduced Formula
stringlengths 1
25
| CIF
stringlengths 761
8.78k
|
|---|---|---|---|
NOMAD
|
bkKzN4TBm61qhuFdpasrcdd6dH_s
|
ZrAlSi
|
data_[Zr4Al4Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [5.1093]
_cell_length_b [7.2429]
_cell_length_c [5.5358]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [ZrAlSi]
_chemical_formula_sum '[Zr4 Al4 Si4]'
_cell_volume [204.8581]
_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 0.3592 0.6019 0.7500 1
Al Al1 4 0.1709 0.2500 0.0000 1
Si Si2 4 0.1567 0.5492 0.2500 1
]
|
NOMAD
|
pRL2FgHjhGToLe94WeZt39FP-NHz
|
KGe2Se
|
data_[K1Ge2Se1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.1795]
_cell_length_b [3.8411]
_cell_length_c [6.8073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.3891]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [KGe2Se]
_chemical_formula_sum '[K1 Ge2 Se1]'
_cell_volume [108.1122]
_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 0.9653 0.0000 0.4732 1
Ge Ge1 1 0.0892 0.0000 0.9647 1
Ge Ge2 1 0.5231 0.5000 0.8532 1
Se Se3 1 0.4225 0.5000 0.2090 1
]
|
OQMD
|
1123254
|
Al2ZnAu
|
data_[Al8Zn4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Zn 1.6500 1.3500 0.8800
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.4739]
_cell_length_b [6.4739]
_cell_length_c [6.4739]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Al2ZnAu]
_chemical_formula_sum '[Al8 Zn4 Au4]'
_cell_volume [271.3278]
_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 0.0000 0.0000 0.0000 1
Al Al1 4 0.2500 0.2500 0.2500 1
Zn Zn2 4 0.2500 0.2500 0.7500 1
Au Au3 4 0.0000 0.0000 0.5000 1
]
|
NOMAD
|
cFpNyrTzpe1CBLrisTS_jmVXXLU5
|
AlGa2Co
|
data_[Al2Ga4Co2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ga 1.8100 1.3000 0.7600
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [3.7980]
_cell_length_b [3.7980]
_cell_length_c [7.6891]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [AlGa2Co]
_chemical_formula_sum '[Al2 Ga4 Co2]'
_cell_volume [110.9140]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.0000 0.0000 0.5000 1
Ga Ga1 2 0.0000 0.0000 0.0000 1
Ga Ga2 2 0.0000 0.5000 0.7500 1
Co Co3 2 0.0000 0.5000 0.2500 1
]
|
NOMAD
|
fR1a6SAs3crVVFJzrKYerb3mFpLw
|
LaCuBr2
|
data_[La3Cu3Br6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Cu 1.9000 1.3500 0.8200
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.8195]
_cell_length_b [3.8195]
_cell_length_c [26.4288]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LaCuBr2]
_chemical_formula_sum '[La3 Cu3 Br6]'
_cell_volume [333.9008]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 3 -0.0000 -0.0000 0.5000 1
Cu Cu1 3 0.0000 0.0000 0.0000 1
Br Br2 6 0.0000 0.0000 0.2476 1
]
|
NOMAD
|
1qyCEB62uCWxYMBGsyIQMimLb4EU
|
InRhBr2
|
data_[In2Rh2Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Rh 2.2800 1.3500 0.7450
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [3.5897]
_cell_length_b [6.4399]
_cell_length_c [9.2051]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [InRhBr2]
_chemical_formula_sum '[In2 Rh2 Br4]'
_cell_volume [212.8011]
_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 0.4720 1
Rh Rh1 2 0.0000 0.5000 0.2595 1
Br Br2 2 0.0000 0.0000 0.0720 1
Br Br3 2 0.0000 0.5000 0.6965 1
]
|
OQMD
|
1113066
|
MnOsRu2
|
data_[Mn4Os4Ru8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Os 2.2000 1.3000 0.6730
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.0754]
_cell_length_b [6.0754]
_cell_length_c [6.0754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [MnOsRu2]
_chemical_formula_sum '[Mn4 Os4 Ru8]'
_cell_volume [224.2507]
_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
[
Mn Mn0 4 0.2500 0.2500 0.7500 1
Ru Ru1 4 0.0000 0.0000 0.0000 1
Os Os2 4 0.0000 0.0000 0.5000 1
Ru Ru3 4 0.2500 0.2500 0.2500 1
]
|
NOMAD
|
2KvzVzOK9YTCqLrE5B5Eu73eS9wB
|
KMo2Pd
|
data_[K2Mo4Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mo 2.1600 1.4500 0.7750
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.1361]
_cell_length_b [5.5449]
_cell_length_c [9.6936]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [KMo2Pd]
_chemical_formula_sum '[K2 Mo4 Pd2]'
_cell_volume [168.5684]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.5000 0.2568 1
Mo Mo1 2 0.0000 0.0000 0.0488 1
Mo Mo2 2 0.0000 0.5000 0.7253 1
Pd Pd3 2 0.0000 0.0000 0.4691 1
]
|
NOMAD
|
Wq7aElF-aNf22MEjuDrplRkPsrh_
|
MnAs2Se
|
data_[Mn3As6Se3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.0137]
_cell_length_b [3.0137]
_cell_length_c [26.8529]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [MnAs2Se]
_chemical_formula_sum '[Mn3 As6 Se3]'
_cell_volume [211.2104]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 3 -0.0000 -0.0000 0.5000 1
As As1 6 0.0000 0.0000 0.2297 1
Se Se2 3 0.0000 0.0000 0.0000 1
]
|
OQMD
|
1610963
|
La2P2PdRhO2
|
data_[La2P2Pd1Rh1O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
P 2.1900 1.0000 0.5500
Pd 2.2000 1.4000 0.8462
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.1227]
_cell_length_b [4.1227]
_cell_length_c [8.3546]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [La2P2PdRhO2]
_chemical_formula_sum '[La2 P2 Pd1 Rh1 O2]'
_cell_volume [141.9975]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0000 0.5000 0.6429 1
P P1 2 0.0000 0.5000 0.1431 1
Pd Pd2 1 0.0000 0.0000 0.0000 1
Rh Rh3 1 0.5000 0.5000 0.0000 1
O O4 1 0.0000 0.0000 0.5000 1
O O5 1 0.5000 0.5000 0.5000 1
]
|
MP
|
mp-1195019
|
Rb2Th3Mg(MoO4)8
|
data_[Rb8Th12Mg4Mo32O128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Th 1.3000 1.8000 1.0800
Mg 1.3100 1.5000 0.8600
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.9537]
_cell_length_b [18.3972]
_cell_length_c [9.6061]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2153]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Rb2Th3Mg(MoO4)8]
_chemical_formula_sum '[Rb8 Th12 Mg4 Mo32 O128]'
_cell_volume [3349.5789]
_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 8 0.1182 0.2590 0.4376 1
Th Th1 8 0.2499 0.1189 0.1604 1
Th Th2 4 0.0000 0.1296 0.7500 1
Mg Mg3 4 0.0000 0.4107 0.2500 1
Mo Mo4 8 0.0908 0.2599 0.0289 1
Mo Mo5 8 0.1187 0.0249 0.4522 1
Mo Mo6 8 0.1211 0.4674 0.5359 1
Mo Mo7 8 0.2124 0.1791 0.7472 1
O O8 8 0.0187 0.2186 0.9300 1
O O9 8 0.0514 0.0767 0.5367 1
O O10 8 0.0549 0.3220 0.1512 1
O O11 8 0.0580 0.4855 0.1366 1
O O12 8 0.0751 0.4102 0.4149 1
O O13 8 0.0776 0.0389 0.8348 1
O O14 8 0.1177 0.1772 0.7142 1
O O15 8 0.1367 0.1912 0.1255 1
O O16 8 0.1511 0.3041 0.9128 1
O O17 8 0.1692 0.0256 0.0768 1
O O18 8 0.1722 0.4114 0.6555 1
O O19 8 0.1730 0.0861 0.3535 1
O O20 8 0.1757 0.4669 0.9458 1
O O21 8 0.2346 0.1515 0.9223 1
O O22 8 0.2464 0.3803 0.3680 1
O O23 8 0.2480 0.2687 0.7068 1
]
|
NOMAD
|
juVR1F5nPsSB849Szc2JUEKvPQq_
|
AgPd
|
data_[Ag4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [5.1568]
_cell_length_b [5.1568]
_cell_length_c [5.1568]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [AgPd]
_chemical_formula_sum '[Ag4 Pd4]'
_cell_volume [137.1325]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.0965 0.5965 0.9035 1
Pd Pd1 4 0.0972 0.0972 0.0972 1
]
|
MP
|
mp-756307
|
Li3TiV3O8
|
data_[Li9Ti3V9O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.9801]
_cell_length_b [5.9801]
_cell_length_c [14.8271]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li3TiV3O8]
_chemical_formula_sum '[Li9 Ti3 V9 O24]'
_cell_volume [459.2045]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 9 0.0000 0.5000 0.5000 1
Ti Ti1 3 0.0000 0.0000 0.0000 1
V V2 9 0.0000 0.5000 0.0000 1
O O3 18 0.0136 0.5068 0.7391 1
O O4 6 0.0000 0.0000 0.2568 1
]
|
NOMAD
|
jRR3Rm0GXy0tV3bTKPkTyxkytTTX
|
NaTi2As
|
data_[Na4Ti8As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.6134]
_cell_length_b [6.6134]
_cell_length_c [6.6134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [NaTi2As]
_chemical_formula_sum '[Na4 Ti8 As4]'
_cell_volume [289.2557]
_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 0.2500 0.2500 0.7500 1
Ti Ti1 4 0.0000 0.0000 0.0000 1
Ti Ti2 4 0.2500 0.2500 0.2500 1
As As3 4 0.0000 0.0000 0.5000 1
]
|
OQMD
|
821719
|
BeCdGaNi
|
data_[Be4Cd4Ga4Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Cd 1.6900 1.5500 1.0900
Ga 1.8100 1.3000 0.7600
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.0249]
_cell_length_b [6.0249]
_cell_length_c [6.0249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [BeCdGaNi]
_chemical_formula_sum '[Be4 Cd4 Ga4 Ni4]'
_cell_volume [218.7043]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 4 0.2500 0.2500 0.7500 1
Cd Cd1 4 0.0000 0.0000 0.5000 1
Ga Ga2 4 0.0000 0.0000 0.0000 1
Ni Ni3 4 0.2500 0.2500 0.2500 1
]
|
NOMAD
|
dtFmBdIfbJF3eP4wL0bZY06A5sR0
|
LaTiTcAu
|
data_[La4Ti4Tc4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
Tc 1.9000 1.3500 0.7417
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.7140]
_cell_length_b [6.7140]
_cell_length_c [6.7140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LaTiTcAu]
_chemical_formula_sum '[La4 Ti4 Tc4 Au4]'
_cell_volume [302.6476]
_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 0.2500 0.2500 0.7500 1
Ti Ti1 4 0.0000 0.0000 0.0000 1
Tc Tc2 4 0.0000 0.0000 0.5000 1
Au Au3 4 0.2500 0.2500 0.2500 1
]
|
OQMD
|
583047
|
GdBiAs
|
data_[Gd4Bi4As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Bi 2.0200 1.6000 1.0350
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.0403]
_cell_length_b [7.0403]
_cell_length_c [7.0403]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [GdBiAs]
_chemical_formula_sum '[Gd4 Bi4 As4]'
_cell_volume [348.9523]
_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
[
Gd Gd0 4 0.2500 0.2500 0.2500 1
Bi Bi1 4 0.2500 0.2500 0.7500 1
As As2 4 0.0000 0.0000 0.0000 1
]
|
NOMAD
|
XgYcJYtaD5N_q9X97YRD7pYEQXON
|
Sc2TiAl
|
data_[Sc2Ti1Al1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Ti 1.5400 1.4000 0.8517
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.1350]
_cell_length_b [4.1870]
_cell_length_c [6.1449]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Sc2TiAl]
_chemical_formula_sum '[Sc2 Ti1 Al1]'
_cell_volume [80.6593]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 1 0.0000 0.0000 0.9902 1
Sc Sc1 1 0.5000 0.5000 0.2664 1
Ti Ti2 1 0.0000 0.0000 0.5040 1
Al Al3 1 0.5000 0.5000 0.7393 1
]
|
OQMD
|
1478761
|
PrNdSi2
|
data_[Pr2Nd2Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Nd 1.1400 1.8500 1.2765
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.6260]
_cell_length_b [3.8053]
_cell_length_c [9.8453]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0015]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [PrNdSi2]
_chemical_formula_sum '[Pr2 Nd2 Si4]'
_cell_volume [210.7422]
_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
[
Pr Pr0 2 0.3811 0.2500 0.1919 1
Nd Nd1 2 0.1172 0.2500 0.6369 1
Si Si2 2 0.0551 0.2500 0.9300 1
Si Si3 2 0.3826 0.7500 0.4555 1
]
|
NOMAD
|
Yu1XUMyO5JNQGn_-RcZS7P9jo0NE
|
Mg2AsPd
|
data_[Mg4As2Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
As 2.1800 1.1500 0.6600
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [3.9815]
_cell_length_b [3.9815]
_cell_length_c [8.9251]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [Mg2AsPd]
_chemical_formula_sum '[Mg4 As2 Pd2]'
_cell_volume [141.4816]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.0000 0.0000 1
Mg Mg1 2 0.0000 0.5000 0.7500 1
As As2 2 0.0000 0.5000 0.2500 1
Pd Pd3 2 0.0000 0.0000 0.5000 1
]
|
NOMAD
|
nrHxI5r1M-oz2jpEThmnOMk-lnJ0
|
Y2RuSe
|
data_[Y4Ru2Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ru 2.2000 1.3000 0.6610
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [4.0211]
_cell_length_b [4.0211]
_cell_length_c [10.7157]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [Y2RuSe]
_chemical_formula_sum '[Y4 Ru2 Se2]'
_cell_volume [173.2670]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.0000 0.0000 0.0000 1
Y Y1 2 0.0000 0.5000 0.7500 1
Ru Ru2 2 0.0000 0.0000 0.5000 1
Se Se3 2 0.0000 0.5000 0.2500 1
]
|
NOMAD
|
5m5iGUL62qwaBCUtKX-CwEC2cPFG
|
Hf2AuCl
|
data_[Hf4Au2Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Au 2.5400 1.3500 1.0700
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.3445]
_cell_length_b [3.1296]
_cell_length_c [4.8833]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.6015]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Hf2AuCl]
_chemical_formula_sum '[Hf4 Au2 Cl2]'
_cell_volume [158.8734]
_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 0.2339 0.5000 0.2743 1
Hf Hf1 2 0.4865 0.5000 0.9587 1
Au Au2 2 0.0010 0.5000 0.4722 1
Cl Cl3 2 0.2786 0.0000 0.7948 1
]
|
MP
|
mp-28649
|
NaTi8O13
|
data_[Na3Ti24O39]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [7.7747]
_cell_length_b [7.7747]
_cell_length_c [14.0896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [NaTi8O13]
_chemical_formula_sum '[Na3 Ti24 O39]'
_cell_volume [737.5522]
_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
[
Na Na0 3 -0.0000 0.0000 0.5000 1
Ti Ti1 18 0.0299 0.7944 0.9191 1
Ti Ti2 6 0.0000 0.0000 0.2713 1
O O3 18 0.0343 0.8147 0.1717 1
O O4 18 0.0754 0.8371 0.6597 1
O O5 3 0.0000 0.0000 0.0000 1
]
|
OQMD
|
474356
|
GdLu2Zn
|
data_[Gd4Lu8Zn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Lu 1.2700 1.7500 1.0010
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.4146]
_cell_length_b [7.4146]
_cell_length_c [7.4146]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [GdLu2Zn]
_chemical_formula_sum '[Gd4 Lu8 Zn4]'
_cell_volume [407.6351]
_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
[
Gd Gd0 4 0.0000 0.0000 0.5000 1
Lu Lu1 8 0.2500 0.2500 0.2500 1
Zn Zn2 4 0.0000 0.0000 0.0000 1
]
|
NOMAD
|
JtVIzP90gExE-918KjDfcyze0qNA
|
NbHgP
|
data_[Nb4Hg4P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Hg 2.0000 1.5000 1.2450
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.1218]
_cell_length_b [6.1218]
_cell_length_c [6.1218]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [NbHgP]
_chemical_formula_sum '[Nb4 Hg4 P4]'
_cell_volume [229.4286]
_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 0.5000 1
Hg Hg1 4 0.0000 0.0000 0.0000 1
P P2 4 0.2500 0.2500 0.2500 1
]
|
NOMAD
|
i7NXLub_tz7UEU4Cge67tEZJihYh
|
Fe2PtPb
|
data_[Fe2Pt1Pb1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Pt 2.2800 1.3500 0.8050
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.0132]
_cell_length_b [3.3384]
_cell_length_c [6.7025]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Fe2PtPb]
_chemical_formula_sum '[Fe2 Pt1 Pb1]'
_cell_volume [67.4232]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 1 0.0000 0.0000 0.0156 1
Fe Fe1 1 0.5000 0.5000 0.1955 1
Pt Pt2 1 0.5000 0.5000 0.8004 1
Pb Pb3 1 0.0000 0.0000 0.4885 1
]
|
NOMAD
|
ufDIV5I1NOBA8pV4ltyhEQZdLcWX
|
Li2CuSb
|
data_[Li4Cu2Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.0696]
_cell_length_b [4.0696]
_cell_length_c [7.8324]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Li2CuSb]
_chemical_formula_sum '[Li4 Cu2 Sb2]'
_cell_volume [129.7198]
_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
Cu Cu1 2 0.0000 0.0000 0.0000 1
Sb Sb2 2 0.0000 0.0000 0.5000 1
]
|
MP
|
mp-1208842
|
SmTeAs
|
data_[Sm4Te4As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Te 2.1000 1.4000 1.2933
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.6665]
_cell_length_b [4.1191]
_cell_length_c [10.1528]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SmTeAs]
_chemical_formula_sum '[Sm4 Te4 As4]'
_cell_volume [320.6174]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.2282 0.2500 0.3419 1
Te Te1 4 0.0886 0.2500 0.6485 1
As As2 4 0.0946 0.2500 0.0391 1
]
|
NOMAD
|
5gTGIOWMER5aSJrWl3OPHD2es4vG
|
RePb
|
data_[Re6Pb6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.2445]
_cell_length_b [3.1814]
_cell_length_c [10.0111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4772]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [RePb]
_chemical_formula_sum '[Re6 Pb6]'
_cell_volume [277.5849]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Re Re0 2 0.0417 0.0000 0.6234 1
Re Re1 2 0.1834 0.5000 0.8149 1
Re Re2 2 0.3655 0.0000 0.7227 1
Pb Pb3 2 0.0188 0.0000 0.9868 1
Pb Pb4 2 0.2043 0.5000 0.4588 1
Pb Pb5 2 0.3531 0.0000 0.2267 1
]
|
MP
|
mp-764668
|
Fe4OF7
|
data_[Fe8O2F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [6.3475]
_cell_length_b [6.9124]
_cell_length_c [6.8468]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Fe4OF7]
_chemical_formula_sum '[Fe8 O2 F14]'
_cell_volume [300.4116]
_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 4 0.2297 0.5000 0.2413 1
Fe Fe1 2 0.0000 0.0000 0.2413 1
Fe Fe2 2 0.0000 0.5000 0.7719 1
O O3 2 0.0000 0.5000 0.0555 1
F F4 8 0.2463 0.2068 0.2492 1
F F5 2 0.0000 0.0000 0.5505 1
F F6 2 0.0000 0.0000 0.9351 1
F F7 2 0.0000 0.5000 0.4664 1
]
|
NOMAD
|
wnH33J7by5pbe95xcD-PGKZVz5_5
|
Y2GeAs
|
data_[Y4Ge2As2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ge 2.0100 1.2500 0.7700
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [5.8557]
_cell_length_b [5.8529]
_cell_length_c [5.8471]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Y2GeAs]
_chemical_formula_sum '[Y4 Ge2 As2]'
_cell_volume [200.3959]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.0000 0.0000 0.8789 1
Y Y1 2 0.5000 0.0000 0.3709 1
Ge Ge2 2 0.5000 0.0000 0.8701 1
As As3 2 0.0000 0.0000 0.3789 1
]
|
OQMD
|
1545600
|
TbHo(CuSi)2
|
data_[Tb1Ho1Cu2Si2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ho 1.2300 1.7500 1.0410
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.1329]
_cell_length_b [4.1329]
_cell_length_c [7.5042]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [TbHo(CuSi)2]
_chemical_formula_sum '[Tb1 Ho1 Cu2 Si2]'
_cell_volume [111.0042]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 1 0.0000 0.0000 0.0000 1
Ho Ho1 1 0.0000 0.0000 0.5000 1
Cu Cu2 2 0.3333 0.6667 0.2517 1
Si Si3 2 0.3333 0.6667 0.7481 1
]
|
NOMAD
|
IHmd1CASccNBldxTr8Jd8XP4tnuk
|
SrTl4Cl
|
data_[Sr4Tl16Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Tl 1.6200 1.9000 1.3325
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [9.2327]
_cell_length_b [9.2327]
_cell_length_c [9.2327]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [SrTl4Cl]
_chemical_formula_sum '[Sr4 Tl16 Cl4]'
_cell_volume [787.0294]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.0000 1
Tl Tl1 16 0.1247 0.1247 0.3753 1
Cl Cl2 4 0.2500 0.2500 0.7500 1
]
|
NOMAD
|
DoaMsa3Wyi7SKQRR2SRmevT-AF_a
|
Sr2InAs
|
data_[Sr4In2As2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
In 1.7800 1.5500 0.9400
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [5.1111]
_cell_length_b [6.8330]
_cell_length_c [9.1614]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [Sr2InAs]
_chemical_formula_sum '[Sr4 In2 As2]'
_cell_volume [319.9559]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.9987 1
Sr Sr1 2 0.0000 0.5000 0.7522 1
In In2 2 0.0000 0.5000 0.2491 1
As As3 2 0.0000 0.0000 0.5000 1
]
|
NOMAD
|
d6RpcCZoeD7BvCt4r3j_TMuGyjrA
|
Nb3Hg4
|
data_[Nb6Hg8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.3339]
_cell_length_b [3.3339]
_cell_length_c [26.0316]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Nb3Hg4]
_chemical_formula_sum '[Nb6 Hg8]'
_cell_volume [289.3344]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.0000 0.0000 0.2742 1
Nb Nb1 2 0.0000 0.0000 0.0000 1
Hg Hg2 4 0.0000 0.0000 0.1514 1
Hg Hg3 4 0.0000 0.0000 0.4286 1
]
|
NOMAD
|
JwOAU2YsoZ3SBnZKkfIgPYNIuW6c
|
HfZrAs2
|
data_[Hf2Zr2As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Zr 1.3300 1.5500 0.8600
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.7559]
_cell_length_b [3.4884]
_cell_length_c [4.5878]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.2383]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [HfZrAs2]
_chemical_formula_sum '[Hf2 Zr2 As4]'
_cell_volume [156.0158]
_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 0.4983 0.0000 0.3852 1
Zr Zr1 2 0.2521 0.0000 0.8640 1
As As2 2 0.2755 0.5000 0.3673 1
As As3 2 0.4741 0.5000 0.8835 1
]
|
MP
|
mp-759686
|
BeAlSiHO5
|
data_[Be4Al4Si4H4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.6787]
_cell_length_b [14.4940]
_cell_length_c [4.8286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.3138]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BeAlSiHO5]
_chemical_formula_sum '[Be4 Al4 Si4 H4 O20]'
_cell_volume [322.1527]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 4 0.4573 0.6991 0.1751 1
Al Al1 4 0.0418 0.0553 0.2506 1
Si Si2 4 0.4625 0.1005 0.8228 1
H H3 4 0.0140 0.2051 0.4674 1
O O4 4 0.1237 0.6678 0.1619 1
O O5 4 0.2134 0.5523 0.6003 1
O O6 4 0.2347 0.0330 0.6175 1
O O7 4 0.3462 0.1240 0.1198 1
O O8 4 0.4739 0.2001 0.6552 1
]
|
NOMAD
|
M8t3Mzx7IDMkvBwHw18b3tSPN10N
|
Be2AsOs
|
data_[Be4As2Os2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
As 2.1800 1.1500 0.6600
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.3987]
_cell_length_b [2.9229]
_cell_length_c [4.0310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.9583]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Be2AsOs]
_chemical_formula_sum '[Be4 As2 Os2]'
_cell_volume [98.4197]
_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
[
Be Be0 2 0.0077 0.0000 0.0247 1
Be Be1 2 0.2636 0.5000 0.2577 1
As As2 2 0.2310 0.0000 0.7238 1
Os Os3 2 0.4978 0.0000 0.4938 1
]
|
NOMAD
|
PYFB4vnbzFgwRWDCfkJBJ7O08rgR
|
Tc5B4
|
data_[Tc10B8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tc 1.9000 1.3500 0.7417
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [6.9434]
_cell_length_b [6.9434]
_cell_length_c [4.5361]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Tc5B4]
_chemical_formula_sum '[Tc10 B8]'
_cell_volume [218.6871]
_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
[
Tc Tc0 8 0.1980 0.1980 0.5000 1
Tc Tc1 2 0.0000 0.0000 0.0000 1
B B2 8 0.0000 0.3122 0.0000 1
]
|
NOMAD
|
AJxB-dKpmaMK1edlIhINaCSOvVQ_
|
Ta2PPt
|
data_[Ta4P2Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
P 2.1900 1.0000 0.5500
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.3436]
_cell_length_b [4.3436]
_cell_length_c [6.8703]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ta2PPt]
_chemical_formula_sum '[Ta4 P2 Pt2]'
_cell_volume [129.6215]
_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 4 0.0000 0.5000 0.2500 1
P P1 2 0.0000 0.0000 0.5000 1
Pt Pt2 2 0.0000 0.0000 0.0000 1
]
|
NOMAD
|
khP_Z7wB100KRj1y4LNu8uLLUmS6
|
CoCuIr
|
data_[Co4Cu4Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Cu 1.9000 1.3500 0.8200
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fmm2]
_cell_length_a [2.7235]
_cell_length_b [4.4668]
_cell_length_c [13.0263]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [42]
_chemical_formula_structural [CoCuIr]
_chemical_formula_sum '[Co4 Cu4 Ir4]'
_cell_volume [158.4687]
_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 0.0017 1
Cu Cu1 4 0.0000 0.0000 0.6614 1
Ir Ir2 4 0.0000 0.0000 0.3368 1
]
|
NOMAD
|
1uI6GYUrkU6iWC3_LDciSiLyaZca
|
LiGe5
|
data_[Li4Ge20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.8208]
_cell_length_b [7.8208]
_cell_length_c [7.8208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LiGe5]
_chemical_formula_sum '[Li4 Ge20]'
_cell_volume [478.3597]
_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 0.0000 1
Ge Ge1 16 0.1254 0.3746 0.8746 1
Ge Ge2 4 0.2500 0.2500 0.2500 1
]
|
OQMD
|
325120
|
SiBr3
|
data_[Si2Br6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [9.0377]
_cell_length_b [9.0377]
_cell_length_c [3.3529]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [SiBr3]
_chemical_formula_sum '[Si2 Br6]'
_cell_volume [237.1731]
_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
[
Si Si0 2 0.3333 0.6667 0.7500 1
Br Br1 6 0.2076 0.4152 0.2500 1
]
|
OQMD
|
943288
|
CaAlRe
|
data_[Ca4Al4Re4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
Re 1.9000 1.3500 0.7125
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.4098]
_cell_length_b [6.4098]
_cell_length_c [6.4098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [CaAlRe]
_chemical_formula_sum '[Ca4 Al4 Re4]'
_cell_volume [263.3459]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.2500 0.2500 0.7500 1
Al Al1 4 0.0000 0.0000 0.0000 1
Re Re2 4 0.2500 0.2500 0.2500 1
]
|
MP
|
mp-567144
|
Sb
|
data_[Sb8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.2140]
_cell_length_b [8.2140]
_cell_length_c [4.0574]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Sb]
_chemical_formula_sum '[Sb8]'
_cell_volume [273.7499]
_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
[
Sb Sb0 8 0.1501 0.3499 0.5000 1
]
|
OQMD
|
740084
|
Be2AlPd
|
data_[Be8Al4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Al 1.6100 1.2500 0.6750
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.7241]
_cell_length_b [5.7241]
_cell_length_c [5.7241]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Be2AlPd]
_chemical_formula_sum '[Be8 Al4 Pd4]'
_cell_volume [187.5516]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 4 0.0000 0.0000 0.0000 1
Be Be1 4 0.2500 0.2500 0.2500 1
Al Al2 4 0.0000 0.0000 0.5000 1
Pd Pd3 4 0.2500 0.2500 0.7500 1
]
|
NOMAD
|
lOT6uwbj0FnqVORp3pd0OUczJoHO
|
ReBiW2
|
data_[Re2Bi2W4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Bi 2.0200 1.6000 1.0350
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.3123]
_cell_length_b [4.4994]
_cell_length_c [9.5016]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [ReBiW2]
_chemical_formula_sum '[Re2 Bi2 W4]'
_cell_volume [141.6076]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Re Re0 2 0.0000 0.5000 0.2532 1
Bi Bi1 2 0.0000 0.0000 0.5016 1
W W2 2 0.0000 0.0000 0.9998 1
W W3 2 0.0000 0.5000 0.7455 1
]
|
NOMAD
|
Yj-X5xl7gT8dsgu4qmqGZzzfTqr1
|
LaTa2Cl
|
data_[La2Ta4Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ta 1.5000 1.4500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.2118]
_cell_length_b [4.6111]
_cell_length_c [12.0920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LaTa2Cl]
_chemical_formula_sum '[La2 Ta4 Cl2]'
_cell_volume [179.0783]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0000 0.5000 0.0000 1
Ta Ta1 4 0.0000 0.0000 0.2355 1
Cl Cl2 2 0.0000 0.5000 0.5000 1
]
|
OQMD
|
435402
|
Tm2InGa
|
data_[Tm8In4Ga4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
In 1.7800 1.5500 0.9400
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.2586]
_cell_length_b [7.2586]
_cell_length_c [7.2586]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Tm2InGa]
_chemical_formula_sum '[Tm8 In4 Ga4]'
_cell_volume [382.4362]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 8 0.2500 0.2500 0.2500 1
In In1 4 0.0000 0.0000 0.0000 1
Ga Ga2 4 0.0000 0.0000 0.5000 1
]
|
OQMD
|
853731
|
TlCuHg
|
data_[Tl4Cu4Hg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cu 1.9000 1.3500 0.8200
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.5190]
_cell_length_b [6.5190]
_cell_length_c [6.5190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [TlCuHg]
_chemical_formula_sum '[Tl4 Cu4 Hg4]'
_cell_volume [277.0380]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.2500 0.2500 0.2500 1
Cu Cu1 4 0.0000 0.0000 0.0000 1
Hg Hg2 4 0.2500 0.2500 0.7500 1
]
|
OQMD
|
992318
|
TiTcW
|
data_[Ti4Tc4W4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Tc 1.9000 1.3500 0.7417
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.9769]
_cell_length_b [5.9769]
_cell_length_c [5.9769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [TiTcW]
_chemical_formula_sum '[Ti4 Tc4 W4]'
_cell_volume [213.5107]
_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 0.2500 1
Tc Tc1 4 0.0000 0.0000 0.0000 1
W W2 4 0.0000 0.0000 0.5000 1
]
|
NOMAD
|
nmIYczVEhb9xrjH6TY4VAnqcakQC
|
MgMo2Br
|
data_[Mg1Mo2Br1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Mo 2.1600 1.4500 0.7750
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.2295]
_cell_length_b [3.2295]
_cell_length_c [7.5688]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [MgMo2Br]
_chemical_formula_sum '[Mg1 Mo2 Br1]'
_cell_volume [78.9394]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.5000 0.5000 0.7706 1
Mo Mo1 1 0.0000 0.0000 0.0236 1
Mo Mo2 1 0.5000 0.5000 0.1888 1
Br Br3 1 0.0000 0.0000 0.5170 1
]
|
OQMD
|
538139
|
PrOsW2
|
data_[Pr4Os4W8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Os 2.2000 1.3000 0.6730
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.5878]
_cell_length_b [6.5878]
_cell_length_c [6.5878]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [PrOsW2]
_chemical_formula_sum '[Pr4 Os4 W8]'
_cell_volume [285.9104]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.0000 0.0000 0.0000 1
Os Os1 4 0.0000 0.0000 0.5000 1
W W2 8 0.2500 0.2500 0.2500 1
]
|
OQMD
|
1278729
|
Sr2PdCl6
|
data_[Sr8Pd4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Pd 2.2000 1.4000 0.8462
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.5156]
_cell_length_b [9.5156]
_cell_length_c [9.5156]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Sr2PdCl6]
_chemical_formula_sum '[Sr8 Pd4 Cl24]'
_cell_volume [861.6040]
_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 0.2500 0.2500 0.2500 1
Pd Pd1 4 0.0000 0.0000 0.0000 1
Cl Cl2 24 0.0000 0.0000 0.2574 1
]
|
NOMAD
|
P7vJ5sLe-KQgttqFbICc1eUuPqKm
|
SnHg2Pd
|
data_[Sn2Hg4Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Hg 2.0000 1.5000 1.2450
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.4078]
_cell_length_b [3.3977]
_cell_length_c [4.9966]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.8965]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SnHg2Pd]
_chemical_formula_sum '[Sn2 Hg4 Pd2]'
_cell_volume [175.4150]
_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
[
Sn Sn0 2 0.0000 0.0000 0.5000 1
Hg Hg1 4 0.2416 0.0000 0.2353 1
Pd Pd2 2 0.0000 0.5000 0.0000 1
]
|
NOMAD
|
OweoZeUBizCuJW7EykiKHRGiWBbs
|
Na2AsPt
|
data_[Na6As3Pt3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
As 2.1800 1.1500 0.6600
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [2.9768]
_cell_length_b [2.9768]
_cell_length_c [29.3924]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Na2AsPt]
_chemical_formula_sum '[Na6 As3 Pt3]'
_cell_volume [225.5599]
_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
[
Na Na0 6 0.0000 0.0000 0.2509 1
As As1 3 -0.0000 -0.0000 0.5000 1
Pt Pt2 3 0.0000 0.0000 0.0000 1
]
|
NOMAD
|
x3FJtIG3FOE48AbCWDXWRUaOZnQf
|
MgV2Mo
|
data_[Mg1V2Mo1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
V 1.6300 1.3500 0.7775
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [2.6624]
_cell_length_b [4.3872]
_cell_length_c [5.4137]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6207]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [MgV2Mo]
_chemical_formula_sum '[Mg1 V2 Mo1]'
_cell_volume [61.9384]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.5102 0.0000 0.4988 1
V V1 1 0.0119 0.0000 0.0035 1
V V2 1 0.7309 0.5000 0.2197 1
Mo Mo3 1 0.2470 0.5000 0.7779 1
]
|
NOMAD
|
rdxY7B2MMf6KlJUSM4Uspm56-lX7
|
BaNaMnAg
|
data_[Ba4Na4Mn4Ag4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.5797]
_cell_length_b [7.5797]
_cell_length_c [7.5797]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [BaNaMnAg]
_chemical_formula_sum '[Ba4 Na4 Mn4 Ag4]'
_cell_volume [435.4625]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2500 0.2500 0.7500 1
Na Na1 4 0.0000 0.0000 0.0000 1
Mn Mn2 4 0.0000 0.0000 0.5000 1
Ag Ag3 4 0.2500 0.2500 0.2500 1
]
|
NOMAD
|
o9Txom_6EICI3x3sdQREa8PfRyN9
|
Ni2AsPb
|
data_[Ni4As2Pb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
As 2.1800 1.1500 0.6600
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.0041]
_cell_length_b [3.2724]
_cell_length_c [5.6331]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.6789]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ni2AsPb]
_chemical_formula_sum '[Ni4 As2 Pb2]'
_cell_volume [144.9903]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.0045 0.0000 0.0364 1
Ni Ni1 2 0.2633 0.0000 0.8149 1
As As2 2 0.2222 0.5000 0.0983 1
Pb Pb3 2 0.0099 0.5000 0.5505 1
]
|
OQMD
|
1281501
|
RbGa2Cu
|
data_[Rb4Ga8Cu4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ga 1.8100 1.3000 0.7600
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.6039]
_cell_length_b [12.5520]
_cell_length_c [5.3716]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [RbGa2Cu]
_chemical_formula_sum '[Rb4 Ga8 Cu4]'
_cell_volume [377.8418]
_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 0.4256 0.7500 1
Ga Ga1 8 0.0000 0.1830 0.5016 1
Cu Cu2 4 0.0000 0.0053 0.7500 1
]
|
NOMAD
|
NJ_viCLo_iseKVGlKbAJ-rY7c5Qs
|
KCaCu2
|
data_[K3Ca3Cu6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ca 1.0000 1.8000 1.1400
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.1968]
_cell_length_b [4.1968]
_cell_length_c [23.8494]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [KCaCu2]
_chemical_formula_sum '[K3 Ca3 Cu6]'
_cell_volume [363.7872]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 3 0.0000 0.0000 0.0000 1
Ca Ca1 3 -0.0000 -0.0000 0.5000 1
Cu Cu2 6 0.0000 0.0000 0.2374 1
]
|
NOMAD
|
eiE4ebPO9sU7AlJ7QCFu20P4DvBm
|
TlTcSe2
|
data_[Tl1Tc1Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Tc 1.9000 1.3500 0.7417
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.0114]
_cell_length_b [5.0114]
_cell_length_c [3.3621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [TlTcSe2]
_chemical_formula_sum '[Tl1 Tc1 Se2]'
_cell_volume [84.4372]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 1 0.0000 0.0000 0.5000 1
Tc Tc1 1 0.5000 0.5000 0.5000 1
Se Se2 2 0.0000 0.5000 0.0000 1
]
|
OQMD
|
463067
|
NiAsPd2
|
data_[Ni4As4Pd8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
As 2.1800 1.1500 0.6600
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.1151]
_cell_length_b [6.1151]
_cell_length_c [6.1151]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NiAsPd2]
_chemical_formula_sum '[Ni4 As4 Pd8]'
_cell_volume [228.6665]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 4 0.0000 0.0000 0.0000 1
As As1 4 0.0000 0.0000 0.5000 1
Pd Pd2 8 0.2500 0.2500 0.2500 1
]
|
OQMD
|
1431970
|
TaIn2SnCl6
|
data_[Ta4In8Sn4Cl24]
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
Sn 1.9600 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.6000]
_cell_length_b [10.6000]
_cell_length_c [10.6000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [TaIn2SnCl6]
_chemical_formula_sum '[Ta4 In8 Sn4 Cl24]'
_cell_volume [1191.0004]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 4 0.0000 0.0000 0.0000 1
In In1 8 0.2500 0.2500 0.2500 1
Sn Sn2 4 0.0000 0.0000 0.5000 1
Cl Cl3 24 0.0000 0.0000 0.2347 1
]
|
NOMAD
|
BiqGwaLFDDlXfL8lgH77q59HngwF
|
Hf3W5
|
data_[Hf12W20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [10.5771]
_cell_length_b [10.5771]
_cell_length_c [5.2841]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Hf3W5]
_chemical_formula_sum '[Hf12 W20]'
_cell_volume [591.1637]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 8 0.1849 0.3151 0.0000 1
Hf Hf1 4 0.0000 0.0000 0.2500 1
W W2 16 0.0617 0.2537 0.5000 1
W W3 4 0.0000 0.5000 0.2500 1
]
|
NOMAD
|
a3kexCx2ur-v8JURHcIGdUjZuprV
|
SrBiRhW
|
data_[Sr4Bi4Rh4W4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Bi 2.0200 1.6000 1.0350
Rh 2.2800 1.3500 0.7450
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.0291]
_cell_length_b [7.0291]
_cell_length_c [7.0291]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [SrBiRhW]
_chemical_formula_sum '[Sr4 Bi4 Rh4 W4]'
_cell_volume [347.2953]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2500 0.2500 0.2500 1
Bi Bi1 4 0.2500 0.2500 0.7500 1
Rh Rh2 4 0.0000 0.0000 0.5000 1
W W3 4 0.0000 0.0000 0.0000 1
]
|
NOMAD
|
0-kYunozWyICtUbg5WlXWqefBwvv
|
LaNiSe2
|
data_[La4Ni4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ni 1.9100 1.3500 0.7400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.9960]
_cell_length_b [6.9960]
_cell_length_c [6.9960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [LaNiSe2]
_chemical_formula_sum '[La4 Ni4 Se8]'
_cell_volume [342.4163]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0000 0.0000 0.0000 1
Ni Ni1 4 0.0000 0.0000 0.5000 1
Se Se2 8 0.2500 0.2500 0.2500 1
]
|
NOMAD
|
x4O-zwN-q1cdvVvAYnPta2YumLPM
|
YGaHg2
|
data_[Y1Ga1Hg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ga 1.8100 1.3000 0.7600
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.5093]
_cell_length_b [4.5093]
_cell_length_c [4.4984]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [YGaHg2]
_chemical_formula_sum '[Y1 Ga1 Hg2]'
_cell_volume [91.4678]
_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 0.5000 0.5000 0.5000 1
Ga Ga1 1 0.0000 0.0000 0.5000 1
Hg Hg2 2 0.0000 0.5000 0.0000 1
]
|
NOMAD
|
QtEjvl1DVzlUdth0xNnI5AOi1hF1
|
InTe2Ir
|
data_[In3Te6Ir3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Te 2.1000 1.4000 1.2933
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.7676]
_cell_length_b [3.7676]
_cell_length_c [25.3757]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [InTe2Ir]
_chemical_formula_sum '[In3 Te6 Ir3]'
_cell_volume [311.9440]
_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
[
In In0 3 0.0000 0.0000 0.5116 1
Te Te1 3 0.0000 0.0000 0.7605 1
Te Te2 3 0.0000 0.0000 0.9745 1
Ir Ir3 3 0.0000 0.0000 0.2534 1
]
|
NOMAD
|
hjK6I42KrzaDp86P7-pG-fRxAIHG
|
GeSeBr2
|
data_[Ge4Se4Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.3412]
_cell_length_b [7.3412]
_cell_length_c [7.3412]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [GeSeBr2]
_chemical_formula_sum '[Ge4 Se4 Br8]'
_cell_volume [395.6456]
_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
[
Ge Ge0 4 0.0000 0.0000 0.0000 1
Se Se1 4 0.0000 0.0000 0.5000 1
Br Br2 8 0.2500 0.2500 0.2500 1
]
|
OQMD
|
1759051
|
Sm2TiCrO6
|
data_[Sm4Ti2Cr2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ti 1.5400 1.4000 0.8517
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4029]
_cell_length_b [5.7946]
_cell_length_c [9.3578]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.9893]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sm2TiCrO6]
_chemical_formula_sum '[Sm4 Ti2 Cr2 O12]'
_cell_volume [240.0178]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.2680 0.0705 0.2503 1
Ti Ti1 2 0.0000 0.0000 0.5000 1
Cr Cr2 2 0.5000 0.0000 0.0000 1
O O3 4 0.1394 0.0367 0.7468 1
O O4 4 0.2381 0.7042 0.5551 1
O O5 4 0.3496 0.1771 0.5537 1
]
|
OQMD
|
436630
|
YTm2Co
|
data_[Y4Tm8Co4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Tm 1.2500 1.7500 1.0950
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.2980]
_cell_length_b [7.2980]
_cell_length_c [7.2980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [YTm2Co]
_chemical_formula_sum '[Y4 Tm8 Co4]'
_cell_volume [388.7053]
_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
Tm Tm1 8 0.2500 0.2500 0.2500 1
Co Co2 4 0.0000 0.0000 0.5000 1
]
|
MP
|
mp-570292
|
La7Os4C9
|
data_[La14Os8C18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Os 2.2000 1.3000 0.6730
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.0322]
_cell_length_b [5.4291]
_cell_length_c [12.0008]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.8498]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La7Os4C9]
_chemical_formula_sum '[La14 Os8 C18]'
_cell_volume [732.6045]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.1265 0.5000 0.8429 1
La La1 4 0.1370 0.0000 0.6174 1
La La2 4 0.1469 0.0000 0.3208 1
La La3 2 0.0000 0.0000 0.0000 1
Os Os4 4 0.0662 0.5000 0.4288 1
Os Os5 4 0.1424 0.5000 0.1412 1
C C6 4 0.0780 0.0000 0.8202 1
C C7 4 0.1080 0.5000 0.6125 1
C C8 4 0.1154 0.5000 0.2907 1
C C9 4 0.1960 0.0000 0.8554 1
C C10 2 0.0000 0.5000 0.0000 1
]
|
MP
|
mp-1016069
|
CrN2
|
data_[Cr4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.9924]
_cell_length_b [5.0649]
_cell_length_c [6.8547]
_cell_angle_alpha [78.9963]
_cell_angle_beta [89.6172]
_cell_angle_gamma [70.1589]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CrN2]
_chemical_formula_sum '[Cr4 N8]'
_cell_volume [159.7261]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 1 0.2171 0.4164 0.8123 1
Cr Cr1 1 0.4959 0.6624 0.1962 1
Cr Cr2 1 0.6884 0.9972 0.5254 1
Cr Cr3 1 0.7856 0.1193 0.0850 1
N N4 1 0.0112 0.7318 0.6830 1
N N5 1 0.1642 0.8652 0.1837 1
N N6 1 0.4194 0.4362 0.0176 1
N N7 1 0.4258 0.2026 0.6584 1
N N8 1 0.5709 0.7733 0.4390 1
N N9 1 0.6542 0.8601 0.0331 1
N N10 1 0.7481 0.2469 0.3304 1
N N11 1 0.9545 0.2483 0.9019 1
]
|
NOMAD
|
vFTDSR8ex9DxmmJY03T3b_9f0NlQ
|
CdSiSe2
|
data_[Cd2Si2Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Si 1.9000 1.1000 0.5400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [3.5502]
_cell_length_b [5.6411]
_cell_length_c [9.3205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [CdSiSe2]
_chemical_formula_sum '[Cd2 Si2 Se4]'
_cell_volume [186.6643]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.0000 0.5000 0.2656 1
Si Si1 2 0.0000 0.0000 0.5075 1
Se Se2 2 0.0000 0.0000 0.0448 1
Se Se3 2 0.0000 0.5000 0.6821 1
]
|
NOMAD
|
xjyXeWSEICvahK6piBQfJXrWKKWQ
|
NiTeSe2
|
data_[Ni3Te3Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Te 2.1000 1.4000 1.2933
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.5418]
_cell_length_b [3.5418]
_cell_length_c [23.2309]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NiTeSe2]
_chemical_formula_sum '[Ni3 Te3 Se6]'
_cell_volume [252.3682]
_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
[
Ni Ni0 3 -0.0000 -0.0000 0.5000 1
Te Te1 3 0.0000 0.0000 0.0000 1
Se Se2 6 0.0000 0.0000 0.2205 1
]
|
NOMAD
|
9c7qXC1b2FA-FEIqbIMc4uyAMJen
|
V2FeSb
|
data_[V6Fe3Sb3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.3775]
_cell_length_b [3.3775]
_cell_length_c [19.9378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [V2FeSb]
_chemical_formula_sum '[V6 Fe3 Sb3]'
_cell_volume [196.9717]
_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
[
V V0 6 0.0000 0.0000 0.2747 1
Fe Fe1 3 0.0000 0.0000 0.0000 1
Sb Sb2 3 -0.0000 -0.0000 0.5000 1
]
|
OQMD
|
375665
|
Sm2YTc
|
data_[Sm8Y4Tc4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Y 1.2200 1.8000 1.0400
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.3983]
_cell_length_b [7.3983]
_cell_length_c [7.3983]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Sm2YTc]
_chemical_formula_sum '[Sm8 Y4 Tc4]'
_cell_volume [404.9520]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 8 0.2500 0.2500 0.2500 1
Y Y1 4 0.0000 0.0000 0.0000 1
Tc Tc2 4 0.0000 0.0000 0.5000 1
]
|
NOMAD
|
J8LreEL64EHPqd22rY9kBkAm7BAi
|
B3C
|
data_[B6C2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [2.4007]
_cell_length_b [5.0333]
_cell_length_c [5.2694]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [B3C]
_chemical_formula_sum '[B6 C2]'
_cell_volume [63.6730]
_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
[
B B0 4 0.0000 0.0000 0.1882 1
B B1 2 0.0000 0.5000 0.0000 1
C C2 2 0.0000 0.5000 0.5000 1
]
|
OQMD
|
558345
|
SmThZr2
|
data_[Sm4Th4Zr8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Th 1.3000 1.8000 1.0800
Zr 1.3300 1.5500 0.8600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.5790]
_cell_length_b [7.5790]
_cell_length_c [7.5790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [SmThZr2]
_chemical_formula_sum '[Sm4 Th4 Zr8]'
_cell_volume [435.3437]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.0000 0.0000 0.5000 1
Th Th1 4 0.0000 0.0000 0.0000 1
Zr Zr2 8 0.2500 0.2500 0.2500 1
]
|
OQMD
|
1372925
|
KGd(MoO4)2
|
data_[K1Gd1Mo2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Gd 1.2000 1.8000 1.0750
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.9334]
_cell_length_b [5.9334]
_cell_length_c [7.2405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [KGd(MoO4)2]
_chemical_formula_sum '[K1 Gd1 Mo2 O8]'
_cell_volume [220.7517]
_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
Gd Gd1 1 0.0000 0.0000 0.0000 1
Mo Mo2 2 0.3333 0.6667 0.2824 1
O O3 6 0.1686 0.3372 0.1996 1
O O4 2 0.3333 0.6667 0.5233 1
]
|
OQMD
|
1230889
|
PtSe
|
data_[Pt1Se1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pt 2.2800 1.3500 0.8050
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.4420]
_cell_length_b [3.4420]
_cell_length_c [3.5802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [PtSe]
_chemical_formula_sum '[Pt1 Se1]'
_cell_volume [36.7331]
_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
[
Pt Pt0 1 0.6667 0.3333 0.5000 1
Se Se1 1 0.3333 0.6667 0.0000 1
]
|
NOMAD
|
Wjl5F9WVFG_K6cowkigH9Wgy-W0o
|
KCaTlPt
|
data_[K4Ca4Tl4Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ca 1.0000 1.8000 1.1400
Tl 1.6200 1.9000 1.3325
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.4130]
_cell_length_b [7.4130]
_cell_length_c [7.4130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [KCaTlPt]
_chemical_formula_sum '[K4 Ca4 Tl4 Pt4]'
_cell_volume [407.3701]
_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
Ca Ca1 4 0.0000 0.0000 0.5000 1
Tl Tl2 4 0.0000 0.0000 0.0000 1
Pt Pt3 4 0.2500 0.2500 0.7500 1
]
|
NOMAD
|
NKNB7iHOiUnm4zvN-NL06V6eqQ2V
|
Rb2ScO
|
data_[Rb6Sc3O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sc 1.3600 1.6000 0.8850
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.6093]
_cell_length_b [3.6093]
_cell_length_c [31.8775]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Rb2ScO]
_chemical_formula_sum '[Rb6 Sc3 O3]'
_cell_volume [359.6373]
_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 0.2156 1
Sc Sc1 3 0.0000 0.0000 0.0000 1
O O2 3 -0.0000 -0.0000 0.5000 1
]
|
NOMAD
|
McHs6HvjFv6Pa65gtznyIWUAgEe1
|
MnNbPd2
|
data_[Mn2Nb2Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Nb 1.6000 1.4500 0.8200
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.2364]
_cell_length_b [2.8272]
_cell_length_c [4.8705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7682]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MnNbPd2]
_chemical_formula_sum '[Mn2 Nb2 Pd4]'
_cell_volume [124.9461]
_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 0.5000 0.0000 1
Nb Nb1 2 0.0000 0.0000 0.5000 1
Pd Pd2 4 0.2433 0.0000 0.2458 1
]
|
NOMAD
|
0ojSKBLWHrmsXprF6Ecj0JWDEapT
|
Ba2YNi
|
data_[Ba4Y2Ni2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [4.8357]
_cell_length_b [4.8357]
_cell_length_c [11.6765]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [Ba2YNi]
_chemical_formula_sum '[Ba4 Y2 Ni2]'
_cell_volume [273.0453]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1
Ba Ba1 2 0.0000 0.5000 0.7500 1
Y Y2 2 0.0000 0.5000 0.2500 1
Ni Ni3 2 0.0000 0.0000 0.5000 1
]
|
OQMD
|
581574
|
CoNiAs
|
data_[Co4Ni4As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Ni 1.9100 1.3500 0.7400
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.4159]
_cell_length_b [5.4159]
_cell_length_c [5.4159]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [CoNiAs]
_chemical_formula_sum '[Co4 Ni4 As4]'
_cell_volume [158.8589]
_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 0.2500 0.2500 0.7500 1
Ni Ni1 4 0.2500 0.2500 0.2500 1
As As2 4 0.0000 0.0000 0.0000 1
]
|
NOMAD
|
BsdIwwPASBy9SGdM0M4Pv2pzBpN7
|
VCrNi2
|
data_[V2Cr2Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.2836]
_cell_length_b [2.4719]
_cell_length_c [4.5504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1959]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [VCrNi2]
_chemical_formula_sum '[V2 Cr2 Ni4]'
_cell_volume [92.2230]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.4985 0.0000 0.4800 1
Cr Cr1 2 0.2533 0.0000 0.7776 1
Ni Ni2 2 0.0005 0.0000 0.9874 1
Ni Ni3 2 0.2477 0.5000 0.2550 1
]
|
NOMAD
|
ESdr-rc2hLatkH4PSa89adnmrQeO
|
KAl2Ga
|
data_[K4Al8Ga4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.1114]
_cell_length_b [7.1114]
_cell_length_c [7.1114]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [KAl2Ga]
_chemical_formula_sum '[K4 Al8 Ga4]'
_cell_volume [359.6408]
_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 0.7500 1
Al Al1 4 0.0000 0.0000 0.0000 1
Al Al2 4 0.2500 0.2500 0.2500 1
Ga Ga3 4 0.0000 0.0000 0.5000 1
]
|
NOMAD
|
pqoVk4AnyNNlU3HXNFi2261UV9wi
|
Mg3Ta
|
data_[Mg3Ta1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ta 1.5000 1.4500 0.8200
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [2.8577]
_cell_length_b [5.0704]
_cell_length_c [5.6153]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Mg3Ta]
_chemical_formula_sum '[Mg3 Ta1]'
_cell_volume [81.3647]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.0000 0.0000 0.0338 1
Mg Mg1 1 0.5000 0.0000 0.4979 1
Mg Mg2 1 0.5000 0.5000 0.8159 1
Ta Ta3 1 0.0000 0.5000 0.3190 1
]
|
NOMAD
|
HioSAhjTa30R76MuzV7_P1VHxleI
|
GePt2W
|
data_[Ge1Pt2W1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Pt 2.2800 1.3500 0.8050
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [2.7950]
_cell_length_b [4.4134]
_cell_length_c [5.1949]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2542]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [GePt2W]
_chemical_formula_sum '[Ge1 Pt2 W1]'
_cell_volume [64.0800]
_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
[
Ge Ge0 1 0.1060 0.5000 0.7635 1
Pt Pt1 1 0.9578 0.5000 0.2876 1
Pt Pt2 1 0.9651 0.0000 0.9727 1
W W3 1 0.4710 0.0000 0.4762 1
]
|
NOMAD
|
kJ1Vt6UC8Z8zeKMT97ynfeBG0_Nq
|
YTl4Pb
|
data_[Y4Tl16Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Tl 1.6200 1.9000 1.3325
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [8.9617]
_cell_length_b [8.9617]
_cell_length_c [8.9617]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [YTl4Pb]
_chemical_formula_sum '[Y4 Tl16 Pb4]'
_cell_volume [719.7225]
_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 0.2500 0.2500 0.7500 1
Tl Tl1 16 0.1249 0.1249 0.3751 1
Pb Pb2 4 0.0000 0.0000 0.0000 1
]
|
OQMD
|
405566
|
TlCu2Si
|
data_[Tl4Cu8Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.3818]
_cell_length_b [6.3818]
_cell_length_c [6.3818]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [TlCu2Si]
_chemical_formula_sum '[Tl4 Cu8 Si4]'
_cell_volume [259.9161]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.0000 0.0000 0.0000 1
Cu Cu1 8 0.2500 0.2500 0.2500 1
Si Si2 4 0.0000 0.0000 0.5000 1
]
|
NOMAD
|
cGY6VluDHjV8YqivwK2DG1At-4lC
|
KSbOs2
|
data_[K2Sb2Os4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sb 2.0500 1.4500 0.8300
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.0634]
_cell_length_b [3.1614]
_cell_length_c [7.0588]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.3760]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [KSbOs2]
_chemical_formula_sum '[K2 Sb2 Os4]'
_cell_volume [198.9459]
_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 0.2487 0.5000 0.2436 1
Sb Sb1 2 0.0477 0.5000 0.5917 1
Os Os2 2 0.2453 0.0000 0.8141 1
Os Os3 2 0.4583 0.5000 0.8506 1
]
|
OQMD
|
532220
|
MgTa2In
|
data_[Mg4Ta8In4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ta 1.5000 1.4500 0.8200
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.7165]
_cell_length_b [6.7165]
_cell_length_c [6.7165]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [MgTa2In]
_chemical_formula_sum '[Mg4 Ta8 In4]'
_cell_volume [302.9884]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.0000 0.0000 1
Ta Ta1 8 0.2500 0.2500 0.2500 1
In In2 4 0.0000 0.0000 0.5000 1
]
|
NOMAD
|
wEIKJpBcjqnxIPVBrd99wIvH61vs
|
ScTa2Ti
|
data_[Sc1Ta2Ti1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Ta 1.5000 1.4500 0.8200
Ti 1.5400 1.4000 0.8517
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [3.3778]
_cell_length_b [4.6584]
_cell_length_c [4.7965]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [ScTa2Ti]
_chemical_formula_sum '[Sc1 Ta2 Ti1]'
_cell_volume [75.4739]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 1 0.0000 0.5000 0.5000 1
Ta Ta1 1 0.0000 0.0000 0.0000 1
Ta Ta2 1 0.5000 0.5000 0.0000 1
Ti Ti3 1 0.5000 0.0000 0.5000 1
]
|
NOMAD
|
n6PpOyqfsnV58c7jkA3Y63_EPC4P
|
Ba2TlSn
|
data_[Ba2Tl1Sn1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Tl 1.6200 1.9000 1.3325
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [6.0625]
_cell_length_b [6.0625]
_cell_length_c [4.2232]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ba2TlSn]
_chemical_formula_sum '[Ba2 Tl1 Sn1]'
_cell_volume [155.2198]
_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 0.0000 1
Tl Tl1 1 0.0000 0.0000 0.5000 1
Sn Sn2 1 0.5000 0.5000 0.5000 1
]
|
OQMD
|
510465
|
SmAl2Mo
|
data_[Sm4Al8Mo4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Al 1.6100 1.2500 0.6750
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.7508]
_cell_length_b [6.7508]
_cell_length_c [6.7508]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [SmAl2Mo]
_chemical_formula_sum '[Sm4 Al8 Mo4]'
_cell_volume [307.6582]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.0000 0.0000 0.0000 1
Al Al1 8 0.2500 0.2500 0.2500 1
Mo Mo2 4 0.0000 0.0000 0.5000 1
]
|
OQMD
|
889226
|
InHgIr
|
data_[In4Hg4Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Hg 2.0000 1.5000 1.2450
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.4042]
_cell_length_b [6.4042]
_cell_length_c [6.4042]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [InHgIr]
_chemical_formula_sum '[In4 Hg4 Ir4]'
_cell_volume [262.6626]
_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 0.0000 1
Hg Hg1 4 0.2500 0.2500 0.7500 1
Ir Ir2 4 0.2500 0.2500 0.2500 1
]
|
NOMAD
|
ZZR4bP7dRWcXUTbyQGa0-C1GYUcM
|
Al2Cl
|
data_[Al8Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.9329]
_cell_length_b [3.0323]
_cell_length_c [8.1787]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.1559]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Al2Cl]
_chemical_formula_sum '[Al8 Cl4]'
_cell_volume [243.3736]
_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 2 0.0306 0.5000 0.7098 1
Al Al1 2 0.0706 0.0000 0.0276 1
Al Al2 2 0.1970 0.5000 0.3523 1
Al Al3 2 0.2483 0.0000 0.6744 1
Cl Cl4 2 0.3676 0.0000 0.0036 1
Cl Cl5 2 0.4193 0.5000 0.3990 1
]
|
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