Database
stringclasses 6
values | Material ID
stringlengths 4
12
| Reduced Formula
stringlengths 1
25
| CIF
stringlengths 759
8.78k
|
---|---|---|---|
ALEX_PBE
|
agm003895777
|
MnCoSi2
|
data_[Mn2Co2Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.5350]
_cell_length_b [2.6784]
_cell_length_c [4.0607]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6853]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [MnCoSi2]
_chemical_formula_sum '[Mn2 Co2 Si4]'
_cell_volume [89.3717]
_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 0.2425 0.5000 0.1770 1
Co Co1 2 0.0084 0.5000 0.5735 1
Si Si2 2 0.0001 0.0000 0.0668 1
Si Si3 2 0.2490 0.0000 0.6826 1
]
|
ALEX_SCAN
|
agm001501026
|
MgTa2NiSn
|
data_[Mg1Ta2Ni1Sn1]
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
Ni 1.9100 1.3500 0.7400
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.0242]
_cell_length_b [5.0242]
_cell_length_c [4.8194]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [MgTa2NiSn]
_chemical_formula_sum '[Mg1 Ta2 Ni1 Sn1]'
_cell_volume [121.6536]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.5000 0.5000 0.5000 1
Ta Ta1 2 0.0000 0.5000 0.0000 1
Ni Ni2 1 0.0000 0.0000 0.5000 1
Sn Sn3 1 0.5000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm003865148
|
MnRu2Au
|
data_[Mn2Ru4Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Ru 2.2000 1.3000 0.6610
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [2.8786]
_cell_length_b [4.6404]
_cell_length_c [9.1286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [MnRu2Au]
_chemical_formula_sum '[Mn2 Ru4 Au2]'
_cell_volume [121.9413]
_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 0.2361 1
Ru Ru1 2 0.0000 0.0000 0.0059 1
Ru Ru2 2 0.0000 0.5000 0.7663 1
Au Au3 2 0.0000 0.0000 0.4917 1
]
|
OQMD
|
413070
|
AlCo2Ir
|
data_[Al4Co8Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Co 1.8800 1.3500 0.7683
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.8354]
_cell_length_b [5.8354]
_cell_length_c [5.8354]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [AlCo2Ir]
_chemical_formula_sum '[Al4 Co8 Ir4]'
_cell_volume [198.7013]
_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 0.5000 1
Co Co1 8 0.2500 0.2500 0.2500 1
Ir Ir2 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm005041180
|
NdSmPaN3
|
data_[Nd2Sm2Pa2N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Sm 1.1700 1.8500 1.2290
Pa 1.5000 1.8000 1.0400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.0229]
_cell_length_b [3.5174]
_cell_length_c [9.4588]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.9417]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NdSmPaN3]
_chemical_formula_sum '[Nd2 Sm2 Pa2 N6]'
_cell_volume [199.3077]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 2 0.2128 0.2500 0.7273 1
Sm Sm1 2 0.3170 0.2500 0.3775 1
Pa Pa2 2 0.2579 0.7500 0.0540 1
N N3 2 0.0275 0.2500 0.1367 1
N N4 2 0.2854 0.7500 0.5456 1
N N5 2 0.4826 0.7500 0.8685 1
]
|
ALEX_PBE
|
agm001208133
|
Dy2GeRh
|
data_[Dy2Ge1Rh1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ge 2.0100 1.2500 0.7700
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.8228]
_cell_length_b [4.8228]
_cell_length_c [3.6627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Dy2GeRh]
_chemical_formula_sum '[Dy2 Ge1 Rh1]'
_cell_volume [85.1910]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 2 0.0000 0.5000 0.0000 1
Ge Ge1 1 0.0000 0.0000 0.5000 1
Rh Rh2 1 0.5000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm003745468
|
Ba4InAg
|
data_[Ba16In4Ag4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
In 1.7800 1.5500 0.9400
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.9912]
_cell_length_b [16.0144]
_cell_length_c [7.8294]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.6570]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba4InAg]
_chemical_formula_sum '[Ba16 In4 Ag4]'
_cell_volume [1147.0976]
_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 8 0.1260 0.1816 0.0945 1
Ba Ba1 8 0.1979 0.4421 0.2720 1
In In2 4 0.0000 0.3651 0.7500 1
Ag Ag3 4 0.0000 0.0003 0.2500 1
]
|
ALEX_PBE
|
agm001265334
|
PmCuP
|
data_[Pm1Cu1P1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.9958]
_cell_length_b [3.9958]
_cell_length_c [4.0879]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [PmCuP]
_chemical_formula_sum '[Pm1 Cu1 P1]'
_cell_volume [56.5257]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pm Pm0 1 0.3333 0.6667 0.0000 1
Cu Cu1 1 0.6667 0.3333 0.5000 1
P P2 1 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm001176529
|
Ag4GePb
|
data_[Ag16Ge4Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Ge 2.0100 1.2500 0.7700
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.9514]
_cell_length_b [7.9514]
_cell_length_c [7.9514]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Ag4GePb]
_chemical_formula_sum '[Ag16 Ge4 Pb4]'
_cell_volume [502.7245]
_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 16 0.1247 0.1247 0.8753 1
Ge Ge1 4 0.2500 0.2500 0.2500 1
Pb Pb2 4 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm001296746
|
AlCdPtAu
|
data_[Al4Cd4Pt4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Cd 1.6900 1.5500 1.0900
Pt 2.2800 1.3500 0.8050
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.4882]
_cell_length_b [6.4882]
_cell_length_c [6.4882]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [AlCdPtAu]
_chemical_formula_sum '[Al4 Cd4 Pt4 Au4]'
_cell_volume [273.1352]
_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 0.2500 0.2500 0.2500 1
Cd Cd1 4 0.2500 0.2500 0.7500 1
Pt Pt2 4 0.0000 0.0000 0.0000 1
Au Au3 4 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm003517982
|
Dy8Er2Tm
|
data_[Dy16Er4Tm2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Er 1.2400 1.7500 1.0300
Tm 1.2500 1.7500 1.0950
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.3689]
_cell_length_b [6.5886]
_cell_length_c [6.5758]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4829]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Dy8Er2Tm]
_chemical_formula_sum '[Dy16 Er4 Tm2]'
_cell_volume [697.3422]
_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
[
Dy Dy0 8 0.0878 0.2621 0.4031 1
Dy Dy1 4 0.0902 0.5000 0.9068 1
Dy Dy2 4 0.2440 0.0000 0.3138 1
Er Er3 4 0.2002 0.0000 0.8019 1
Tm Tm4 2 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm004204755
|
CaTc2Ru
|
data_[Ca2Tc4Ru2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Tc 1.9000 1.3500 0.7417
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [2.8599]
_cell_length_b [4.6835]
_cell_length_c [10.1785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [CaTc2Ru]
_chemical_formula_sum '[Ca2 Tc4 Ru2]'
_cell_volume [136.3356]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.0000 0.0000 1
Tc Tc1 4 0.0000 0.5000 0.2163 1
Ru Ru2 2 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm001407917
|
HoPuPaPb
|
data_[Ho4Pu4Pa4Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Pu 1.2800 1.7500 0.9675
Pa 1.5000 1.8000 1.0400
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.5044]
_cell_length_b [7.5044]
_cell_length_c [7.5044]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [HoPuPaPb]
_chemical_formula_sum '[Ho4 Pu4 Pa4 Pb4]'
_cell_volume [422.6234]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.2500 0.2500 0.7500 1
Pu Pu1 4 0.2500 0.2500 0.2500 1
Pa Pa2 4 0.0000 0.0000 0.5000 1
Pb Pb3 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm004026111
|
Tc2IrCl
|
data_[Tc4Ir2Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tc 1.9000 1.3500 0.7417
Ir 2.2000 1.3500 0.7650
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [2.8536]
_cell_length_b [4.5062]
_cell_length_c [9.0484]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Tc2IrCl]
_chemical_formula_sum '[Tc4 Ir2 Cl2]'
_cell_volume [116.3515]
_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 2 0.0000 0.0000 0.0034 1
Tc Tc1 2 0.0000 0.5000 0.7705 1
Ir Ir2 2 0.0000 0.5000 0.2362 1
Cl Cl3 2 0.0000 0.0000 0.4899 1
]
|
ALEX_PBE
|
agm005972851
|
Li3ZnAg5
|
data_[Li6Zn2Ag10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [7.8744]
_cell_length_b [7.8744]
_cell_length_c [5.4625]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [Li3ZnAg5]
_chemical_formula_sum '[Li6 Zn2 Ag10]'
_cell_volume [293.3288]
_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 6 0.0000 0.3511 0.2500 1
Zn Zn1 2 0.0000 0.0000 0.0000 1
Ag Ag2 6 0.0000 0.3118 0.7500 1
Ag Ag3 4 0.3333 0.6667 0.5000 1
]
|
ALEX_PBE
|
agm001788146
|
RbLiAsSe2
|
data_[Rb1Li1As1Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Li 0.9800 1.4500 0.9000
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.1013]
_cell_length_b [5.1013]
_cell_length_c [4.7588]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [RbLiAsSe2]
_chemical_formula_sum '[Rb1 Li1 As1 Se2]'
_cell_volume [123.8379]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.5000 0.5000 0.5000 1
Li Li1 1 0.0000 0.0000 0.0000 1
As As2 1 0.0000 0.0000 0.5000 1
Se Se3 2 0.0000 0.5000 0.0000 1
]
|
MP
|
mp-677649
|
SrLa9MgGa9O29
|
data_[Sr1La9Mg1Ga9O29]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
Mg 1.3100 1.5000 0.8600
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5574]
_cell_length_b [5.5846]
_cell_length_c [23.0475]
_cell_angle_alpha [83.2458]
_cell_angle_beta [89.8270]
_cell_angle_gamma [60.1508]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SrLa9MgGa9O29]
_chemical_formula_sum '[Sr1 La9 Mg1 Ga9 O29]'
_cell_volume [614.8229]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.4499 0.0943 0.8459 1
La La1 1 0.0467 0.9005 0.6514 1
La La2 1 0.1468 0.6978 0.9545 1
La La3 1 0.2462 0.5079 0.2492 1
La La4 1 0.3540 0.2911 0.5530 1
La La5 1 0.5535 0.8943 0.1522 1
La La6 1 0.6452 0.7083 0.4484 1
La La7 1 0.7389 0.4808 0.7440 1
La La8 1 0.8515 0.3106 0.0510 1
La La9 1 0.9538 0.0927 0.3526 1
Mg Mg10 1 0.1137 0.8221 0.7972 1
Ga Ga11 1 0.1998 0.5994 0.1009 1
Ga Ga12 1 0.3001 0.4000 0.4006 1
Ga Ga13 1 0.3983 0.1982 0.7014 1
Ga Ga14 1 0.5007 0.9967 0.9990 1
Ga Ga15 1 0.5996 0.8004 0.3003 1
Ga Ga16 1 0.7008 0.6013 0.5981 1
Ga Ga17 1 0.7821 0.3782 0.9051 1
Ga Ga18 1 0.9005 0.1999 0.2008 1
Ga Ga19 1 0.9999 0.9992 0.5005 1
O O20 1 0.0191 0.9657 0.1339 1
O O21 1 0.0225 0.4554 0.1598 1
O O22 1 0.0771 0.3533 0.6378 1
O O23 1 0.1329 0.2617 0.9538 1
O O24 1 0.1770 0.1442 0.4405 1
O O25 1 0.1829 0.6319 0.4665 1
O O26 1 0.1950 0.0758 0.7502 1
O O27 1 0.2151 0.5536 0.7371 1
O O28 1 0.2779 0.9439 0.2406 1
O O29 1 0.3210 0.8534 0.5588 1
O O30 1 0.3704 0.7523 0.0398 1
O O31 1 0.3722 0.2349 0.0668 1
O O32 1 0.4164 0.1668 0.3331 1
O O33 1 0.4216 0.6560 0.3589 1
O O34 1 0.5031 0.5525 0.8409 1
O O35 1 0.5255 0.4555 0.1577 1
O O36 1 0.5788 0.8358 0.6636 1
O O37 1 0.5827 0.3483 0.6444 1
O O38 1 0.6268 0.2521 0.9660 1
O O39 1 0.6537 0.7478 0.9338 1
O O40 1 0.6786 0.1442 0.4400 1
O O41 1 0.7236 0.0309 0.7583 1
O O42 1 0.7761 0.9455 0.2402 1
O O43 1 0.7817 0.4338 0.2664 1
O O44 1 0.8123 0.3680 0.5327 1
O O45 1 0.8182 0.8611 0.5583 1
O O46 1 0.8748 0.7441 0.0430 1
O O47 1 0.9234 0.6551 0.3585 1
O O48 1 0.9881 0.0359 0.8689 1
]
|
ALEX_PBE
|
agm001253325
|
Cd5(InHg4)3
|
data_[Cd40In24Hg96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
In 1.7800 1.5500 0.9400
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [17.2063]
_cell_length_b [17.2063]
_cell_length_c [17.2063]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Cd5(InHg4)3]
_chemical_formula_sum '[Cd40 In24 Hg96]'
_cell_volume [5094.0486]
_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
[
Cd Cd0 24 0.0000 0.2500 0.3750 1
Cd Cd1 16 0.0000 0.0000 0.0000 1
In In2 24 0.0000 0.2500 0.1250 1
Hg Hg3 96 0.0203 0.0814 0.6502 1
]
|
ALEX_PBE
|
agm002730096
|
CoHg2S
|
data_[Co4Hg8S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.6827]
_cell_length_b [6.6827]
_cell_length_c [6.6827]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CoHg2S]
_chemical_formula_sum '[Co4 Hg8 S4]'
_cell_volume [298.4375]
_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 0.5000 1
Hg Hg1 8 0.2500 0.2500 0.2500 1
S S2 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm001921997
|
TbNdMgMn
|
data_[Tb4Nd4Mg4Mn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Nd 1.1400 1.8500 1.2765
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.4625]
_cell_length_b [7.4625]
_cell_length_c [7.4625]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [TbNdMgMn]
_chemical_formula_sum '[Tb4 Nd4 Mg4 Mn4]'
_cell_volume [415.5723]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.2500 0.2500 0.2500 1
Nd Nd1 4 0.2500 0.2500 0.7500 1
Mg Mg2 4 0.0000 0.0000 0.5000 1
Mn Mn3 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm005600817
|
TmReMo
|
data_[Tm4Re4Mo4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Re 1.9000 1.3500 0.7125
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.4209]
_cell_length_b [5.4623]
_cell_length_c [7.6639]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [TmReMo]
_chemical_formula_sum '[Tm4 Re4 Mo4]'
_cell_volume [226.9337]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 4 0.0000 0.2500 0.6232 1
Re Re1 4 0.2500 0.2500 0.2500 1
Mo Mo2 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm003068233
|
NaCoH3
|
data_[Na6Co6H18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.5735]
_cell_length_b [4.5735]
_cell_length_c [14.3014]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NaCoH3]
_chemical_formula_sum '[Na6 Co6 H18]'
_cell_volume [259.0646]
_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
[
Na Na0 6 0.0000 0.0000 0.3899 1
Co Co1 6 0.0000 0.0000 0.1682 1
H H2 18 0.0009 0.5004 0.5698 1
]
|
ALEX_PBE
|
agm001972325
|
Cs2KPb
|
data_[Cs6K3Pb3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.4217]
_cell_length_b [4.4217]
_cell_length_c [48.2250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cs2KPb]
_chemical_formula_sum '[Cs6 K3 Pb3]'
_cell_volume [816.5576]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 6 0.0000 0.0000 0.0773 1
K K1 3 -0.0000 -0.0000 0.5000 1
Pb Pb2 3 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm004061064
|
CrInAu
|
data_[Cr1In1Au1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
In 1.7800 1.5500 0.9400
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.2421]
_cell_length_b [3.2421]
_cell_length_c [6.4873]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [CrInAu]
_chemical_formula_sum '[Cr1 In1 Au1]'
_cell_volume [59.0527]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 1 0.6667 0.3333 0.3222 1
In In1 1 0.3333 0.6667 0.6640 1
Au Au2 1 0.0000 0.0000 0.0139 1
]
|
ALEX_PBE
|
agm003034334
|
SrScAl
|
data_[Sr2Sc2Al2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sc 1.3600 1.6000 0.8850
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.8264]
_cell_length_b [4.8264]
_cell_length_c [10.0171]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [SrScAl]
_chemical_formula_sum '[Sr2 Sc2 Al2]'
_cell_volume [202.0781]
_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 0.3333 0.6667 0.3201 1
Sc Sc1 2 0.3333 0.6667 0.9370 1
Al Al2 2 0.0000 0.0000 0.1320 1
]
|
ALEX_PBE
|
agm003750255
|
Ca4MgIn
|
data_[Ca4Mg1In1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.4800]
_cell_length_b [5.4800]
_cell_length_c [7.8487]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ca4MgIn]
_chemical_formula_sum '[Ca4 Mg1 In1]'
_cell_volume [235.7014]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.5000 0.2309 1
Mg Mg1 1 0.0000 0.0000 0.5000 1
In In2 1 0.5000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm001434404
|
TcIrPtO2
|
data_[Tc1Ir1Pt1O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tc 1.9000 1.3500 0.7417
Ir 2.2000 1.3500 0.7650
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.7123]
_cell_length_b [3.7123]
_cell_length_c [5.5895]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [TcIrPtO2]
_chemical_formula_sum '[Tc1 Ir1 Pt1 O2]'
_cell_volume [77.0318]
_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
[
Tc Tc0 1 0.5000 0.5000 0.0000 1
Ir Ir1 1 0.0000 0.0000 0.5000 1
Pt Pt2 1 0.5000 0.5000 0.5000 1
O O3 2 0.0000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm003641894
|
Tb5Al4Cd
|
data_[Tb5Al4Cd1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Al 1.6100 1.2500 0.6750
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.6179]
_cell_length_b [3.6179]
_cell_length_c [18.4991]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Tb5Al4Cd]
_chemical_formula_sum '[Tb5 Al4 Cd1]'
_cell_volume [242.1389]
_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 2 0.5000 0.5000 0.1090 1
Tb Tb1 2 0.5000 0.5000 0.3054 1
Tb Tb2 1 0.5000 0.5000 0.5000 1
Al Al3 2 0.0000 0.0000 0.2060 1
Al Al4 2 0.0000 0.0000 0.4029 1
Cd Cd5 1 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm002620621
|
BaVIn3
|
data_[Ba1V1In3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
V 1.6300 1.3500 0.7775
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.2798]
_cell_length_b [5.2798]
_cell_length_c [5.2798]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [BaVIn3]
_chemical_formula_sum '[Ba1 V1 In3]'
_cell_volume [147.1832]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0000 0.0000 0.0000 1
V V1 1 0.5000 0.5000 0.5000 1
In In2 3 0.0000 0.5000 0.5000 1
]
|
OQMD
|
344064
|
CoS3
|
data_[Co1S3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.9091]
_cell_length_b [3.9091]
_cell_length_c [3.9091]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CoS3]
_chemical_formula_sum '[Co1 S3]'
_cell_volume [59.7342]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 1 0.0000 0.0000 0.0000 1
S S1 3 0.0000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm005574069
|
Nd2(MgSn)3
|
data_[Nd2Mg3Sn3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Mg 1.3100 1.5000 0.8600
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [4.7057]
_cell_length_b [4.7934]
_cell_length_c [9.1082]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Nd2(MgSn)3]
_chemical_formula_sum '[Nd2 Mg3 Sn3]'
_cell_volume [205.4485]
_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
[
Nd Nd0 2 0.0000 0.0000 0.2561 1
Mg Mg1 2 0.5000 0.5000 0.2458 1
Mg Mg2 1 0.0000 0.5000 0.0000 1
Sn Sn3 1 0.0000 0.5000 0.5000 1
Sn Sn4 1 0.5000 0.0000 0.0000 1
Sn Sn5 1 0.5000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm001384383
|
ZrPaIrPd
|
data_[Zr4Pa4Ir4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Pa 1.5000 1.8000 1.0400
Ir 2.2000 1.3500 0.7650
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.8303]
_cell_length_b [6.8303]
_cell_length_c [6.8303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ZrPaIrPd]
_chemical_formula_sum '[Zr4 Pa4 Ir4 Pd4]'
_cell_volume [318.6581]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.0000 0.0000 0.5000 1
Pa Pa1 4 0.0000 0.0000 0.0000 1
Pd Pd2 4 0.2500 0.2500 0.2500 1
Ir Ir3 4 0.2500 0.2500 0.7500 1
]
|
ALEX_PBE
|
agm002136453
|
As(PbSe)3
|
data_[As3Pb9Se9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [9.8461]
_cell_length_b [9.8461]
_cell_length_c [6.8668]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [As(PbSe)3]
_chemical_formula_sum '[As3 Pb9 Se9]'
_cell_volume [576.5197]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
As As0 3 0.0000 0.0000 0.6933 1
Pb Pb1 9 0.2058 0.4116 0.9645 1
Se Se2 9 0.1944 0.3888 0.5008 1
]
|
ALEX_PBE
|
agm002873894
|
BaCa2O
|
data_[Ba8Ca16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.4882]
_cell_length_b [10.4882]
_cell_length_c [10.4882]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [BaCa2O]
_chemical_formula_sum '[Ba8 Ca16 O8]'
_cell_volume [1153.7426]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.0000 0.0000 0.5000 1
Ca Ca1 16 0.1250 0.1250 0.1250 1
O O2 8 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm001632944
|
BaGa2AgRu
|
data_[Ba1Ga2Ag1Ru1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ga 1.8100 1.3000 0.7600
Ag 1.9300 1.6000 1.0867
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.8033]
_cell_length_b [4.8033]
_cell_length_c [5.4139]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [BaGa2AgRu]
_chemical_formula_sum '[Ba1 Ga2 Ag1 Ru1]'
_cell_volume [124.9061]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.5000 0.5000 0.5000 1
Ga Ga1 2 0.0000 0.5000 0.0000 1
Ag Ag2 1 0.0000 0.0000 0.5000 1
Ru Ru3 1 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm003409844
|
AcAl2Ni3
|
data_[Ac4Al8Ni12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Al 1.6100 1.2500 0.6750
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [9.9737]
_cell_length_b [7.8734]
_cell_length_c [5.2549]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [AcAl2Ni3]
_chemical_formula_sum '[Ac4 Al8 Ni12]'
_cell_volume [412.6476]
_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
[
Ac Ac0 4 0.0000 0.1864 0.7500 1
Al Al1 8 0.2056 0.5000 0.0000 1
Ni Ni2 8 0.1896 0.2269 0.2500 1
Ni Ni3 4 0.0000 0.4285 0.2500 1
]
|
ALEX_PBE
|
agm005166949
|
Pr2DyEr5Th
|
data_[Pr8Dy4Er20Th4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Dy 1.2200 1.7500 1.1310
Er 1.2400 1.7500 1.0300
Th 1.3000 1.8000 1.0800
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.6872]
_cell_length_b [8.6872]
_cell_length_c [15.4257]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Pr2DyEr5Th]
_chemical_formula_sum '[Pr8 Dy4 Er20 Th4]'
_cell_volume [1164.1270]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 8 0.1169 0.3831 0.0000 1
Dy Dy1 4 0.0000 0.5000 0.2500 1
Er Er2 16 0.2137 0.2863 0.3594 1
Er Er3 4 0.0000 0.0000 0.0000 1
Th Th4 4 0.0000 0.0000 0.2500 1
]
|
OQMD
|
494144
|
AcHoSn2
|
data_[Ac4Ho4Sn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Ho 1.2300 1.7500 1.0410
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.8142]
_cell_length_b [7.8142]
_cell_length_c [7.8142]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [AcHoSn2]
_chemical_formula_sum '[Ac4 Ho4 Sn8]'
_cell_volume [477.1415]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ac Ac0 4 0.0000 0.0000 0.5000 1
Ho Ho1 4 0.0000 0.0000 0.0000 1
Sn Sn2 8 0.2500 0.2500 0.2500 1
]
|
ALEX_PBE
|
agm002766111
|
GaPdSe2
|
data_[Ga3Pd3Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Pd 2.2000 1.4000 0.8462
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.6944]
_cell_length_b [3.6944]
_cell_length_c [23.1438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [GaPdSe2]
_chemical_formula_sum '[Ga3 Pd3 Se6]'
_cell_volume [273.5646]
_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
[
Ga Ga0 3 -0.0000 -0.0000 0.5000 1
Pd Pd1 3 0.0000 0.0000 0.0000 1
Se Se2 6 0.0000 0.0000 0.1035 1
]
|
ALEX_PBE
|
agm003378424
|
Dy3(GaAg)4
|
data_[Dy6Ga8Ag8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ga 1.8100 1.3000 0.7600
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.5293]
_cell_length_b [4.5830]
_cell_length_c [27.9454]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Dy3(GaAg)4]
_chemical_formula_sum '[Dy6 Ga8 Ag8]'
_cell_volume [452.0136]
_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
[
Dy Dy0 4 0.0000 0.0000 0.1425 1
Dy Dy1 2 0.0000 0.5000 0.0000 1
Ga Ga2 4 0.0000 0.0000 0.3138 1
Ga Ga3 4 0.0000 0.5000 0.4535 1
Ag Ag4 4 0.0000 0.0000 0.4075 1
Ag Ag5 4 0.0000 0.5000 0.2616 1
]
|
ALEX_PBE
|
agm001556396
|
LaBeGaSe2
|
data_[La1Be1Ga1Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Be 1.5700 1.0500 0.5900
Ga 1.8100 1.3000 0.7600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.1341]
_cell_length_b [5.1341]
_cell_length_c [4.5243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [LaBeGaSe2]
_chemical_formula_sum '[La1 Be1 Ga1 Se2]'
_cell_volume [119.2565]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 1 0.5000 0.5000 0.5000 1
Be Be1 1 0.0000 0.0000 0.0000 1
Ga Ga2 1 0.0000 0.0000 0.5000 1
Se Se3 2 0.0000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm005806873
|
Er4TcAg
|
data_[Er16Tc4Ag4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Tc 1.9000 1.3500 0.7417
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.3198]
_cell_length_b [12.4249]
_cell_length_c [6.2576]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5820]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Er4TcAg]
_chemical_formula_sum '[Er16 Tc4 Ag4]'
_cell_volume [623.0844]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 8 0.1034 0.1731 0.5412 1
Er Er1 8 0.2132 0.4219 0.9086 1
Tc Tc2 4 0.0000 0.0007 0.7500 1
Ag Ag3 4 0.0000 0.3728 0.2500 1
]
|
ALEX_PBE
|
agm004945418
|
KHo(AsO3)2
|
data_[K3Ho3As6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ho 1.2300 1.7500 1.0410
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.7571]
_cell_length_b [5.7571]
_cell_length_c [17.8760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [KHo(AsO3)2]
_chemical_formula_sum '[K3 Ho3 As6 O18]'
_cell_volume [513.1064]
_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
Ho Ho1 3 -0.0000 0.0000 0.5000 1
As As2 6 0.0000 0.0000 0.2677 1
O O3 18 0.0229 0.6128 0.9049 1
]
|
ALEX_PBE
|
agm004936713
|
KRb2PbBr6
|
data_[K2Rb4Pb2Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
Pb 2.3300 1.8000 1.1225
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1268]
_cell_length_b [8.6223]
_cell_length_c [14.1026]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4712]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KRb2PbBr6]
_chemical_formula_sum '[K2 Rb4 Pb2 Br12]'
_cell_volume [814.6782]
_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
[
Rb Rb0 4 0.2184 0.5758 0.7465 1
K K1 2 0.0000 0.0000 0.5000 1
Pb Pb2 2 0.5000 0.0000 0.0000 1
Br Br3 4 0.1577 0.6838 0.4466 1
Br Br4 4 0.2579 0.2188 0.4338 1
Br Br5 4 0.3846 0.5446 0.2658 1
]
|
ALEX_PBE
|
agm005750597
|
PmNiHg5
|
data_[Pm1Ni1Hg5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Ni 1.9100 1.3500 0.7400
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.7289]
_cell_length_b [4.7289]
_cell_length_c [7.3828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [PmNiHg5]
_chemical_formula_sum '[Pm1 Ni1 Hg5]'
_cell_volume [165.0973]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pm Pm0 1 0.0000 0.0000 0.0000 1
Ni Ni1 1 0.0000 0.0000 0.5000 1
Hg Hg2 4 0.0000 0.5000 0.3027 1
Hg Hg3 1 0.5000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm004698849
|
Ca3MgSc3Te8
|
data_[Ca9Mg3Sc9Te24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
Sc 1.3600 1.6000 0.8850
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.5247]
_cell_length_b [8.5247]
_cell_length_c [21.6380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca3MgSc3Te8]
_chemical_formula_sum '[Ca9 Mg3 Sc9 Te24]'
_cell_volume [1361.7883]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 9 0.0000 0.5000 0.5000 1
Mg Mg1 3 -0.0000 -0.0000 0.0000 1
Sc Sc2 9 0.0000 0.5000 0.0000 1
Te Te3 18 0.0059 0.5029 0.2565 1
Te Te4 6 0.0000 0.0000 0.2565 1
]
|
ALEX_PBE
|
agm001274390
|
HoPaTc
|
data_[Ho1Pa1Tc1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Pa 1.5000 1.8000 1.0400
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.7669]
_cell_length_b [4.7669]
_cell_length_c [3.3073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [HoPaTc]
_chemical_formula_sum '[Ho1 Pa1 Tc1]'
_cell_volume [65.0837]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 1 0.6667 0.3333 0.6803 1
Pa Pa1 1 0.0000 0.0000 0.2749 1
Tc Tc2 1 0.3333 0.6667 0.0448 1
]
|
ALEX_PBE
|
agm001671573
|
KTlHPb2
|
data_[K1Tl1H1Pb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tl 1.6200 1.9000 1.3325
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.0699]
_cell_length_b [5.0699]
_cell_length_c [5.1889]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [KTlHPb2]
_chemical_formula_sum '[K1 Tl1 H1 Pb2]'
_cell_volume [133.3759]
_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
Tl Tl1 1 0.5000 0.5000 0.5000 1
H H2 1 0.0000 0.0000 0.0000 1
Pb Pb3 2 0.0000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm004306612
|
TlCuIr2
|
data_[Tl1Cu1Ir2]
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
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [2.8358]
_cell_length_b [3.7600]
_cell_length_c [6.0885]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [TlCuIr2]
_chemical_formula_sum '[Tl1 Cu1 Ir2]'
_cell_volume [64.9201]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 1 0.5000 0.0000 0.5082 1
Cu Cu1 1 0.0000 0.5000 0.7849 1
Ir Ir2 1 0.0000 0.5000 0.2142 1
Ir Ir3 1 0.5000 0.0000 0.9928 1
]
|
ALEX_PBE
|
agm001196304
|
GdAl2In
|
data_[Gd1Al2In1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Al 1.6100 1.2500 0.6750
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.4539]
_cell_length_b [4.4539]
_cell_length_c [4.3332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [GdAl2In]
_chemical_formula_sum '[Gd1 Al2 In1]'
_cell_volume [85.9560]
_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
[
Gd Gd0 1 0.0000 0.0000 0.5000 1
Al Al1 2 0.0000 0.5000 0.0000 1
In In2 1 0.5000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm001424263
|
KFeTc2I
|
data_[K1Fe1Tc2I1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
Tc 1.9000 1.3500 0.7417
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.5190]
_cell_length_b [4.5190]
_cell_length_c [6.6022]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [KFeTc2I]
_chemical_formula_sum '[K1 Fe1 Tc2 I1]'
_cell_volume [134.8261]
_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
Fe Fe1 1 0.0000 0.0000 0.0000 1
Tc Tc2 2 0.0000 0.5000 0.0000 1
I I3 1 0.5000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm002791987
|
In2AsAu
|
data_[In8As4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
As 2.1800 1.1500 0.6600
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [6.8356]
_cell_length_b [6.8356]
_cell_length_c [9.9749]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [In2AsAu]
_chemical_formula_sum '[In8 As4 Au4]'
_cell_volume [466.0826]
_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 8 0.2421 0.2500 0.6250 1
As As1 4 0.0000 0.0000 0.5000 1
Au Au2 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm005016614
|
NdZnGe2Rh
|
data_[Nd2Zn2Ge4Rh2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Zn 1.6500 1.3500 0.8800
Ge 2.0100 1.2500 0.7700
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [4.1405]
_cell_length_b [4.1405]
_cell_length_c [10.8804]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [NdZnGe2Rh]
_chemical_formula_sum '[Nd2 Zn2 Ge4 Rh2]'
_cell_volume [186.5317]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 2 0.0000 0.0000 0.0000 1
Zn Zn1 2 0.0000 0.5000 0.7500 1
Ge Ge2 4 0.0000 0.0000 0.3834 1
Rh Rh3 2 0.0000 0.5000 0.2500 1
]
|
ALEX_PBE
|
agm004980926
|
Pr6Sm2HoMg
|
data_[Pr24Sm8Ho4Mg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Sm 1.1700 1.8500 1.2290
Ho 1.2300 1.7500 1.0410
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.4242]
_cell_length_b [14.9354]
_cell_length_c [9.9118]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1146]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Pr6Sm2HoMg]
_chemical_formula_sum '[Pr24 Sm8 Ho4 Mg4]'
_cell_volume [1373.4340]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 8 0.0630 0.1837 0.9499 1
Pr Pr1 8 0.1035 0.4037 0.1130 1
Pr Pr2 8 0.2134 0.2149 0.3064 1
Sm Sm3 8 0.2431 0.0460 0.5541 1
Ho Ho4 4 0.0000 0.0168 0.2500 1
Mg Mg5 4 0.0000 0.4049 0.7500 1
]
|
OQMD
|
483615
|
EuZn2Ir
|
data_[Eu4Zn8Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Zn 1.6500 1.3500 0.8800
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.5343]
_cell_length_b [6.5343]
_cell_length_c [6.5343]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [EuZn2Ir]
_chemical_formula_sum '[Eu4 Zn8 Ir4]'
_cell_volume [278.9909]
_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
[
Eu Eu0 4 0.0000 0.0000 0.5000 1
Zn Zn1 8 0.2500 0.2500 0.2500 1
Ir Ir2 4 0.0000 0.0000 0.0000 1
]
|
ALEX_SCAN
|
agm002466181
|
K3PdF
|
data_[K3Pd1F1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pd 2.2000 1.4000 0.8462
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.1283]
_cell_length_b [5.1283]
_cell_length_c [5.1283]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [K3PdF]
_chemical_formula_sum '[K3 Pd1 F1]'
_cell_volume [134.8741]
_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 3 0.0000 0.5000 0.5000 1
Pd Pd1 1 0.0000 0.0000 0.0000 1
F F2 1 0.5000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm002853767
|
Mg2TlGa
|
data_[Mg8Tl4Ga4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Tl 1.6200 1.9000 1.3325
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [4.4571]
_cell_length_b [4.4571]
_cell_length_c [19.8053]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Mg2TlGa]
_chemical_formula_sum '[Mg8 Tl4 Ga4]'
_cell_volume [393.4406]
_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 8 0.2367 0.2500 0.6250 1
Tl Tl1 4 0.0000 0.0000 0.0000 1
Ga Ga2 4 0.0000 0.0000 0.5000 1
]
|
OQMD
|
1058845
|
ScSiNO
|
data_[Sc2Si2N2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.8238]
_cell_length_b [3.8238]
_cell_length_c [6.7208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [ScSiNO]
_chemical_formula_sum '[Sc2 Si2 N2 O2]'
_cell_volume [98.2681]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 2 0.0000 0.5000 0.1359 1
Si Si1 2 0.0000 0.0000 0.5000 1
N N2 2 0.0000 0.5000 0.4955 1
O O3 2 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm002790389
|
Ba2AlBr
|
data_[Ba8Al4Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Al 1.6100 1.2500 0.6750
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.7830]
_cell_length_b [8.7830]
_cell_length_c [9.5265]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Ba2AlBr]
_chemical_formula_sum '[Ba8 Al4 Br4]'
_cell_volume [734.8915]
_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 8 0.2402 0.2500 0.1250 1
Al Al1 4 0.0000 0.0000 0.5000 1
Br Br2 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm002763336
|
NaZnF2
|
data_[Na3Zn3F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.2801]
_cell_length_b [3.2801]
_cell_length_c [19.6008]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NaZnF2]
_chemical_formula_sum '[Na3 Zn3 F6]'
_cell_volume [182.6327]
_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
Zn Zn1 3 0.0000 0.0000 0.0000 1
F F2 6 0.0000 0.0000 0.1008 1
]
|
ALEX_PBE
|
agm003369388
|
Cd2Sn5Pd12
|
data_[Cd4Sn10Pd24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Sn 1.9600 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.2892]
_cell_length_b [5.5857]
_cell_length_c [9.0293]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4941]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cd2Sn5Pd12]
_chemical_formula_sum '[Cd4 Sn10 Pd24]'
_cell_volume [735.4459]
_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 4 0.0000 0.2440 0.5000 1
Sn Sn1 4 0.1516 0.5000 0.3515 1
Sn Sn2 4 0.1846 0.5000 0.8544 1
Sn Sn3 2 0.0000 0.0000 0.0000 1
Pd Pd4 8 0.1579 0.2514 0.0987 1
Pd Pd5 8 0.1911 0.2441 0.6079 1
Pd Pd6 4 0.0111 0.5000 0.8506 1
Pd Pd7 4 0.1044 0.0000 0.8004 1
]
|
ALEX_PBE
|
agm001421783
|
Tl2HgIrPt
|
data_[Tl2Hg1Ir1Pt1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Hg 2.0000 1.5000 1.2450
Ir 2.2000 1.3500 0.7650
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.6125]
_cell_length_b [5.6125]
_cell_length_c [5.0635]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Tl2HgIrPt]
_chemical_formula_sum '[Tl2 Hg1 Ir1 Pt1]'
_cell_volume [159.4990]
_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 2 0.0000 0.5000 0.0000 1
Hg Hg1 1 0.0000 0.0000 0.0000 1
Ir Ir2 1 0.5000 0.5000 0.5000 1
Pt Pt3 1 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm003331857
|
Nd3Dy3Hg2
|
data_[Nd12Dy12Hg8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Dy 1.2200 1.7500 1.1310
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.2272]
_cell_length_b [11.8629]
_cell_length_c [15.9842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Nd3Dy3Hg2]
_chemical_formula_sum '[Nd12 Dy12 Hg8]'
_cell_volume [991.1854]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 8 0.0000 0.4607 0.1083 1
Nd Nd1 4 0.0000 0.2153 0.2500 1
Dy Dy2 8 0.0000 0.1417 0.0342 1
Dy Dy3 4 0.0000 0.0703 0.7500 1
Hg Hg4 8 0.0000 0.2681 0.6256 1
]
|
ALEX_PBE
|
agm001556971
|
KSr2GeI
|
data_[K1Sr2Ge1I1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sr 0.9500 2.0000 1.3200
Ge 2.0100 1.2500 0.7700
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [6.9108]
_cell_length_b [6.9108]
_cell_length_c [5.3247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [KSr2GeI]
_chemical_formula_sum '[K1 Sr2 Ge1 I1]'
_cell_volume [254.3006]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.5000 0.5000 0.0000 1
Sr Sr1 2 0.0000 0.5000 0.0000 1
Ge Ge2 1 0.5000 0.5000 0.5000 1
I I3 1 0.0000 0.0000 0.5000 1
]
|
OQMD
|
502109
|
Be2TcPt
|
data_[Be8Tc4Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Tc 1.9000 1.3500 0.7417
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.6576]
_cell_length_b [5.6576]
_cell_length_c [5.6576]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Be2TcPt]
_chemical_formula_sum '[Be8 Tc4 Pt4]'
_cell_volume [181.0871]
_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 8 0.2500 0.2500 0.2500 1
Tc Tc1 4 0.0000 0.0000 0.0000 1
Pt Pt2 4 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm004593739
|
AcIn2Sb2Pd7
|
data_[Ac2In4Sb4Pd14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
In 1.7800 1.5500 0.9400
Sb 2.0500 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.8005]
_cell_length_b [5.8322]
_cell_length_c [15.7101]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.0021]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [AcIn2Sb2Pd7]
_chemical_formula_sum '[Ac2 In4 Sb4 Pd14]'
_cell_volume [528.5491]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ac Ac0 2 0.0000 0.0000 0.0000 1
In In1 4 0.1233 0.0000 0.4146 1
Sb Sb2 4 0.0776 0.5000 0.2549 1
Pd Pd3 8 0.2047 0.2508 0.8522 1
Pd Pd4 4 0.1160 0.5000 0.4223 1
Pd Pd5 2 0.0000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm004552943
|
Li2Tb(PPd)2
|
data_[Li6Tb3P6Pd6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Tb 1.1000 1.7500 0.9815
P 2.1900 1.0000 0.5500
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.1274]
_cell_length_b [4.1274]
_cell_length_c [22.7697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li2Tb(PPd)2]
_chemical_formula_sum '[Li6 Tb3 P6 Pd6]'
_cell_volume [335.9238]
_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 6 0.0000 0.0000 0.1421 1
Tb Tb1 3 0.0000 0.0000 0.0000 1
P P2 6 0.0000 0.0000 0.2539 1
Pd Pd3 6 0.0000 0.0000 0.4248 1
]
|
ALEX_PBE
|
agm004503677
|
Pr2Pu(PRh4)3
|
data_[Pr6Pu3P9Rh36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Pu 1.2800 1.7500 0.9675
P 2.1900 1.0000 0.5500
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.2719]
_cell_length_b [8.2719]
_cell_length_c [16.9133]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Pr2Pu(PRh4)3]
_chemical_formula_sum '[Pr6 Pu3 P9 Rh36]'
_cell_volume [1002.2334]
_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
[
Pr Pr0 6 0.0000 0.0000 0.3997 1
Pu Pu1 3 0.0000 0.0000 0.0000 1
P P2 9 0.0000 0.5000 0.5000 1
Rh Rh3 18 0.0143 0.5072 0.3675 1
Rh Rh4 18 0.0508 0.5254 0.8584 1
]
|
ALEX_PBE
|
agm005409260
|
Zr2NiMo2
|
data_[Zr4Ni2Mo4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ni 1.9100 1.3500 0.7400
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.8304]
_cell_length_b [3.8304]
_cell_length_c [13.4899]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Zr2NiMo2]
_chemical_formula_sum '[Zr4 Ni2 Mo4]'
_cell_volume [197.9222]
_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
[
Zr Zr0 4 0.0000 0.5000 0.2500 1
Ni Ni1 2 0.0000 0.0000 0.0000 1
Mo Mo2 4 0.0000 0.0000 0.4194 1
]
|
ALEX_PBE
|
agm005195059
|
LaErThZn
|
data_[La1Er1Th1Zn1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Er 1.2400 1.7500 1.0300
Th 1.3000 1.8000 1.0800
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.6123]
_cell_length_b [3.6123]
_cell_length_c [8.6729]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [LaErThZn]
_chemical_formula_sum '[La1 Er1 Th1 Zn1]'
_cell_volume [113.1676]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 1 0.0000 0.0000 0.1016 1
Er Er1 1 0.0000 0.0000 0.5337 1
Th Th2 1 0.5000 0.5000 0.8092 1
Zn Zn3 1 0.5000 0.5000 0.3403 1
]
|
OQMD
|
302754
|
ReI3
|
data_[Re2I6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.4446]
_cell_length_b [4.4446]
_cell_length_c [13.0399]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [ReI3]
_chemical_formula_sum '[Re2 I6]'
_cell_volume [257.5988]
_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 0.0000 0.0000 1
I I1 4 0.0000 0.5000 0.2500 1
I I2 2 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm005112772
|
Zr2AgH
|
data_[Zr6Ag3H3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.1493]
_cell_length_b [3.1493]
_cell_length_c [22.9364]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Zr2AgH]
_chemical_formula_sum '[Zr6 Ag3 H3]'
_cell_volume [197.0078]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 3 0.0000 0.0000 0.0606 1
Zr Zr1 3 0.0000 0.0000 0.2740 1
Ag Ag2 3 0.0000 0.0000 0.5004 1
H H3 3 0.0000 0.0000 0.6649 1
]
|
ALEX_PBE
|
agm001131498
|
BeHPd2
|
data_[Be1H1Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [2.7532]
_cell_length_b [2.7532]
_cell_length_c [5.5235]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [BeHPd2]
_chemical_formula_sum '[Be1 H1 Pd2]'
_cell_volume [41.8695]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 1 0.0000 0.0000 0.5000 1
Pd Pd1 2 0.5000 0.5000 0.2437 1
H H2 1 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm004929487
|
Ca2BSbPd6
|
data_[Ca4B2Sb2Pd12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
B 2.0400 0.8500 0.4100
Sb 2.0500 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.1117]
_cell_length_b [5.8567]
_cell_length_c [7.2779]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.0206]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2BSbPd6]
_chemical_formula_sum '[Ca4 B2 Sb2 Pd12]'
_cell_volume [383.9605]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.2304 0.5000 0.1804 1
B B1 2 0.0000 0.5000 0.5000 1
Sb Sb2 2 0.0000 0.0000 0.0000 1
Pd Pd3 8 0.0328 0.2425 0.3268 1
Pd Pd4 4 0.2286 0.5000 0.6864 1
]
|
ALEX_PBE
|
agm003916465
|
LaZn2W
|
data_[La2Zn4W2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Zn 1.6500 1.3500 0.8800
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.3746]
_cell_length_b [2.9155]
_cell_length_c [12.4577]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [LaZn2W]
_chemical_formula_sum '[La2 Zn4 W2]'
_cell_volume [158.8879]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0000 0.0000 0.5591 1
Zn Zn1 2 0.0000 0.0000 0.7987 1
Zn Zn2 2 0.5000 0.0000 0.9163 1
W W3 2 0.5000 0.0000 0.2323 1
]
|
ALEX_PBE
|
agm004505909
|
Ca3Hg2Rh3C
|
data_[Ca3Hg2Rh3C1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Hg 2.0000 1.5000 1.2450
Rh 2.2800 1.3500 0.7450
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.7555]
_cell_length_b [7.7555]
_cell_length_c [3.3381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Ca3Hg2Rh3C]
_chemical_formula_sum '[Ca3 Hg2 Rh3 C1]'
_cell_volume [173.8795]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 3 0.0000 0.6478 0.0000 1
Hg Hg1 2 0.3333 0.6667 0.5000 1
Rh Rh2 3 0.0000 0.2028 0.5000 1
C C3 1 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm004141153
|
KSrCr2
|
data_[K2Sr2Cr4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sr 0.9500 2.0000 1.3200
Cr 1.6600 1.4000 0.9400
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.8736]
_cell_length_b [5.8433]
_cell_length_c [12.2638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [KSrCr2]
_chemical_formula_sum '[K2 Sr2 Cr4]'
_cell_volume [277.5830]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.4786 1
Sr Sr1 2 0.0000 0.5000 0.2733 1
Cr Cr2 2 0.0000 0.0000 0.0340 1
Cr Cr3 2 0.0000 0.5000 0.7140 1
]
|
ALEX_PBE
|
agm005039238
|
Tm3InHS
|
data_[Tm6In2H2S2]
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
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.1527]
_cell_length_b [3.8882]
_cell_length_c [8.4705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7982]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Tm3InHS]
_chemical_formula_sum '[Tm6 In2 H2 S2]'
_cell_volume [262.8381]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 2 0.1191 0.7500 0.8764 1
Tm Tm1 2 0.1780 0.2500 0.5408 1
Tm Tm2 2 0.4354 0.2500 0.1783 1
In In3 2 0.1727 0.7500 0.2534 1
H H4 2 0.0834 0.7500 0.6043 1
S S5 2 0.3442 0.2500 0.8530 1
]
|
OQMD
|
378649
|
MgTaAs2
|
data_[Mg4Ta4As8]
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
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.5831]
_cell_length_b [6.5831]
_cell_length_c [6.5831]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [MgTaAs2]
_chemical_formula_sum '[Mg4 Ta4 As8]'
_cell_volume [285.2937]
_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 0.5000 1
Ta Ta1 4 0.0000 0.0000 0.0000 1
As As2 8 0.2500 0.2500 0.2500 1
]
|
ALEX_PBE
|
agm005556728
|
Ca2La2Y3
|
data_[Ca4La4Y6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
La 1.1000 1.9500 1.1720
Y 1.2200 1.8000 1.0400
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.4668]
_cell_length_b [25.8145]
_cell_length_c [3.5758]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ca2La2Y3]
_chemical_formula_sum '[Ca4 La4 Y6]'
_cell_volume [504.6295]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.2084 0.5000 1
La La1 4 0.0000 0.3669 0.0000 1
Y Y2 4 0.0000 0.0672 0.5000 1
Y Y3 2 0.0000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm005055937
|
TbPaCrN4
|
data_[Tb2Pa2Cr2N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Pa 1.5000 1.8000 1.0400
Cr 1.6600 1.4000 0.9400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.7184]
_cell_length_b [5.2757]
_cell_length_c [6.6586]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9429]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TbPaCrN4]
_chemical_formula_sum '[Tb2 Pa2 Cr2 N8]'
_cell_volume [191.1082]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 2 0.2031 0.7500 0.9245 1
Pa Pa1 2 0.2704 0.7500 0.4430 1
Cr Cr2 2 0.2669 0.2500 0.7008 1
N N3 4 0.4831 0.0009 0.7327 1
N N4 2 0.0601 0.2500 0.8621 1
N N5 2 0.0727 0.2500 0.4286 1
]
|
ALEX_PBE
|
agm002686235
|
Ta2WI
|
data_[Ta8W4I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
W 2.3600 1.3500 0.7667
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.7181]
_cell_length_b [6.7181]
_cell_length_c [6.7181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ta2WI]
_chemical_formula_sum '[Ta8 W4 I4]'
_cell_volume [303.2067]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 8 0.2500 0.2500 0.2500 1
W W1 4 0.0000 0.0000 0.5000 1
I I2 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm005107206
|
Y2PdSe
|
data_[Y6Pd3Se3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Pd 2.2000 1.4000 0.8462
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.0274]
_cell_length_b [4.0274]
_cell_length_c [21.4997]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Y2PdSe]
_chemical_formula_sum '[Y6 Pd3 Se3]'
_cell_volume [301.9996]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 3 0.0000 0.0000 0.0760 1
Y Y1 3 0.0000 0.0000 0.2578 1
Pd Pd2 3 0.0000 0.0000 0.6668 1
Se Se3 3 0.0000 0.0000 0.4994 1
]
|
ALEX_PBE
|
agm001052208
|
TaBeTc
|
data_[Ta3Be3Tc3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Be 1.5700 1.0500 0.5900
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [6.6144]
_cell_length_b [6.6144]
_cell_length_c [3.2120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [TaBeTc]
_chemical_formula_sum '[Ta3 Be3 Tc3]'
_cell_volume [121.6982]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 3 0.0000 0.3949 0.0000 1
Be Be1 2 0.3333 0.6667 0.5000 1
Be Be2 1 0.0000 0.0000 0.0000 1
Tc Tc3 3 0.0000 0.7384 0.5000 1
]
|
ALEX_PBE
|
agm003512799
|
HoGa2Au7
|
data_[Ho2Ga4Au14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ga 1.8100 1.3000 0.7600
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [7.5345]
_cell_length_b [12.9990]
_cell_length_c [4.6488]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [HoGa2Au7]
_chemical_formula_sum '[Ho2 Ga4 Au14]'
_cell_volume [455.3061]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 2 0.0000 0.0000 0.0000 1
Ga Ga1 4 0.0000 0.3005 0.5000 1
Au Au2 8 0.1852 0.1139 0.5000 1
Au Au3 4 0.0000 0.2215 0.0000 1
Au Au4 2 0.0000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm004446375
|
CrGe
|
data_[Cr8Ge8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [9.3602]
_cell_length_b [9.3602]
_cell_length_c [2.9638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [CrGe]
_chemical_formula_sum '[Cr8 Ge8]'
_cell_volume [259.6709]
_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
[
Cr Cr0 8 0.0628 0.6330 0.5000 1
Ge Ge1 8 0.1375 0.2006 0.5000 1
]
|
ALEX_PBE
|
agm005837544
|
PaCuH4
|
data_[Pa2Cu2H8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pa 1.5000 1.8000 1.0400
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.0757]
_cell_length_b [4.4250]
_cell_length_c [5.9708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.2977]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [PaCuH4]
_chemical_formula_sum '[Pa2 Cu2 H8]'
_cell_volume [107.3784]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pa Pa0 2 0.2541 0.7500 0.7325 1
Cu Cu1 2 0.2274 0.7500 0.2152 1
H H2 4 0.2485 0.0328 0.4069 1
H H3 2 0.0000 0.0000 0.0000 1
H H4 2 0.4244 0.2500 0.9022 1
]
|
ALEX_PBE
|
agm006072444
|
LiCe4S7
|
data_[Li2Ce8S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ce 1.1200 1.8500 1.0800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.8911]
_cell_length_b [3.9447]
_cell_length_c [11.5911]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7528]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [LiCe4S7]
_chemical_formula_sum '[Li2 Ce8 S14]'
_cell_volume [567.2869]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.3825 0.5000 0.5721 1
Ce Ce1 2 0.0024 0.0000 0.9923 1
Ce Ce2 2 0.1146 0.0000 0.4387 1
Ce Ce3 2 0.1939 0.5000 0.7943 1
Ce Ce4 2 0.3105 0.0000 0.2089 1
S S5 2 0.0369 0.0000 0.7739 1
S S6 2 0.1621 0.5000 0.0527 1
S S7 2 0.2368 0.5000 0.3570 1
S S8 2 0.2646 0.0000 0.6535 1
S S9 2 0.3417 0.0000 0.9520 1
S S10 2 0.4644 0.5000 0.2147 1
S S11 2 0.4897 0.0000 0.4898 1
]
|
ALEX_SCAN
|
agm002596926
|
Re3RhSe
|
data_[Re3Rh1Se1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Rh 2.2800 1.3500 0.7450
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.6255]
_cell_length_b [4.6255]
_cell_length_c [4.6255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Re3RhSe]
_chemical_formula_sum '[Re3 Rh1 Se1]'
_cell_volume [98.9615]
_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
[
Re Re0 3 0.0000 0.0000 0.5000 1
Rh Rh1 1 0.0000 0.0000 0.0000 1
Se Se2 1 0.5000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm004787020
|
NaTiBe2O4
|
data_[Na2Ti2Be4O8]
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
Be 1.5700 1.0500 0.5900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [4.2314]
_cell_length_b [4.2314]
_cell_length_c [8.9909]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [NaTiBe2O4]
_chemical_formula_sum '[Na2 Ti2 Be4 O8]'
_cell_volume [160.9768]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.0000 1
Ti Ti1 2 0.0000 0.0000 0.5000 1
Be Be2 4 0.0000 0.5000 0.2500 1
O O3 8 0.2267 0.2267 0.3447 1
]
|
ALEX_PBE
|
agm002460751
|
ZnCrCd3
|
data_[Zn1Cr1Cd3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cr 1.6600 1.4000 0.9400
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.0028]
_cell_length_b [5.0028]
_cell_length_c [5.0028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [ZnCrCd3]
_chemical_formula_sum '[Zn1 Cr1 Cd3]'
_cell_volume [125.2086]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 1 0.5000 0.5000 0.5000 1
Cr Cr1 1 0.0000 0.0000 0.0000 1
Cd Cd2 3 0.0000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm001516032
|
Mg2TcHgO
|
data_[Mg2Tc1Hg1O1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Tc 1.9000 1.3500 0.7417
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.3588]
_cell_length_b [5.3588]
_cell_length_c [4.0472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg2TcHgO]
_chemical_formula_sum '[Mg2 Tc1 Hg1 O1]'
_cell_volume [116.2209]
_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 2 0.0000 0.5000 0.0000 1
Tc Tc1 1 0.5000 0.5000 0.5000 1
Hg Hg2 1 0.0000 0.0000 0.0000 1
O O3 1 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm004625665
|
Na3Tb2BiO6
|
data_[Na6Tb4Bi2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tb 1.1000 1.7500 0.9815
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.0281]
_cell_length_b [10.4383]
_cell_length_c [5.9805]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6904]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na3Tb2BiO6]
_chemical_formula_sum '[Na6 Tb4 Bi2 O12]'
_cell_volume [354.3084]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.1660 0.5000 1
Na Na1 2 0.0000 0.5000 0.5000 1
Tb Tb2 4 0.0000 0.3332 0.0000 1
Bi Bi3 2 0.0000 0.0000 0.0000 1
O O4 8 0.2455 0.1731 0.2166 1
O O5 4 0.2266 0.5000 0.2184 1
]
|
OQMD
|
1708109
|
Nd2MnSnO6
|
data_[Nd4Mn2Sn2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Mn 1.5500 1.4000 0.6483
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5714]
_cell_length_b [5.8516]
_cell_length_c [9.7349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4337]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Nd2MnSnO6]
_chemical_formula_sum '[Nd4 Mn2 Sn2 O12]'
_cell_volume [261.7654]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.2305 0.5622 0.7493 1
Mn Mn1 2 0.0000 0.0000 0.5000 1
Sn Sn2 2 0.5000 0.0000 0.0000 1
O O3 4 0.1415 0.6910 0.4421 1
O O4 4 0.2504 0.2032 0.4378 1
O O5 4 0.3715 0.5449 0.2555 1
]
|
ALEX_PBE
|
agm002920561
|
Bi2PtF2
|
data_[Bi4Pt2F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Pt 2.2800 1.3500 0.8050
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.6108]
_cell_length_b [3.6108]
_cell_length_c [13.9947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Bi2PtF2]
_chemical_formula_sum '[Bi4 Pt2 F4]'
_cell_volume [182.4649]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 4 0.0000 0.0000 0.3773 1
Pt Pt1 2 0.0000 0.0000 0.0000 1
F F2 4 0.0000 0.5000 0.2500 1
]
|
QE_TB
|
JQE-420623
|
TiCuO
|
data_[Ti1Cu1O1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [4.2334]
_cell_length_b [4.2334]
_cell_length_c [8.4668]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [TiCuO]
_chemical_formula_sum '[Ti1 Cu1 O1]'
_cell_volume [151.7412]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 1 0.0000 0.0000 0.8447 1
Cu Cu1 1 0.0000 0.0000 0.1620 1
O O2 1 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm002538225
|
InFeN3
|
data_[In1Fe1N3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Fe 1.8300 1.4000 0.8525
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.7347]
_cell_length_b [3.7347]
_cell_length_c [3.7347]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [InFeN3]
_chemical_formula_sum '[In1 Fe1 N3]'
_cell_volume [52.0930]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 1 0.5000 0.5000 0.5000 1
Fe Fe1 1 0.0000 0.0000 0.0000 1
N N2 3 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm003103528
|
MnTlSe2
|
data_[Mn4Tl4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Tl 1.6200 1.9000 1.3325
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cccm]
_cell_length_a [5.9143]
_cell_length_b [13.1425]
_cell_length_c [5.4395]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [66]
_chemical_formula_structural [MnTlSe2]
_chemical_formula_sum '[Mn4 Tl4 Se8]'
_cell_volume [422.8050]
_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 0.0000 0.0000 0.2500 1
Tl Tl1 4 0.2500 0.2500 0.0000 1
Se Se2 8 0.2318 0.0974 0.5000 1
]
|
ALEX_SCAN
|
agm003914600
|
SrMgRu2
|
data_[Sr1Mg1Ru2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mg 1.3100 1.5000 0.8600
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [2.8932]
_cell_length_b [2.8932]
_cell_length_c [8.6007]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [SrMgRu2]
_chemical_formula_sum '[Sr1 Mg1 Ru2]'
_cell_volume [71.9930]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.0000 0.0000 0.0000 1
Mg Mg1 1 0.0000 0.0000 0.5000 1
Ru Ru2 2 0.5000 0.5000 0.2803 1
]
|
ALEX_PBE
|
agm001282140
|
SnHg3
|
data_[Sn2Hg6]
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
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.2429]
_cell_length_b [8.5272]
_cell_length_c [8.0076]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [SnHg3]
_chemical_formula_sum '[Sn2 Hg6]'
_cell_volume [221.4312]
_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 0.9579 1
Hg Hg1 4 0.0000 0.2579 0.6973 1
Hg Hg2 2 0.0000 0.5000 0.9808 1
]
|
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