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8.78k
ALEX_PBE
agm003727750
Th3BiN
data_[Th24Bi8N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Bi 2.0200 1.6000 1.0350 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [10.6243] _cell_length_b [14.9654] _cell_length_c [6.6041] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Th3BiN] _chemical_formula_sum '[Th24 Bi8 N8]' _cell_volume [1050.0319] _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 [ Th Th0 8 0.0000 0.0332 0.7271 1 Th Th1 8 0.0000 0.2398 0.0200 1 Th Th2 8 0.2500 0.1088 0.2500 1 Bi Bi3 8 0.2500 0.1655 0.7500 1 N N4 8 0.0000 0.1163 0.3510 1 ]
ALEX_PBE
agm005571555
Sm7(TeRh)2
data_[Sm14Te4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Te 2.1000 1.4000 1.2933 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.9907] _cell_length_b [16.2333] _cell_length_c [9.7111] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Sm7(TeRh)2] _chemical_formula_sum '[Sm14 Te4 Rh4]' _cell_volume [629.1101] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.1475 0.7401 1 Sm Sm1 4 0.0000 0.1816 0.0995 1 Sm Sm2 4 0.0000 0.3695 0.8952 1 Sm Sm3 2 0.0000 0.5000 0.4772 1 Te Te4 2 0.0000 0.0000 0.2419 1 Te Te5 2 0.0000 0.5000 0.1428 1 Rh Rh6 4 0.0000 0.2619 0.4072 1 ]
ALEX_PBE
agm004959528
Ac2UZnS6
data_[Ac6U3Zn3S18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 U 1.3800 1.7500 0.9913 Zn 1.6500 1.3500 0.8800 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [7.1663] _cell_length_b [7.1663] _cell_length_c [17.2543] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [Ac2UZnS6] _chemical_formula_sum '[Ac6 U3 Zn3 S18]' _cell_volume [767.4005] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 3 0.0000 0.0000 0.0460 1 Ac Ac1 3 0.0000 0.0000 0.5377 1 U U2 3 0.0000 0.0000 0.8180 1 Zn Zn3 3 0.0000 0.0000 0.3131 1 S S4 9 0.0047 0.4083 0.5766 1 S S5 9 0.0169 0.6009 0.0723 1 ]
ALEX_PBE
agm002228873
SrZnO3
data_[Sr2Zn2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [5.4226] _cell_length_b [5.4226] _cell_length_c [5.3437] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [SrZnO3] _chemical_formula_sum '[Sr2 Zn2 O6]' _cell_volume [136.0755] _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 0.6822 1 Zn Zn1 2 0.0000 0.0000 0.0267 1 O O2 6 0.1646 0.3292 0.2795 1 ]
ALEX_PBE
agm004845929
SmDy2ErP4
data_[Sm1Dy2Er1P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.9669] _cell_length_b [4.0250] _cell_length_c [6.9673] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4677] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [SmDy2ErP4] _chemical_formula_sum '[Sm1 Dy2 Er1 P4]' _cell_volume [184.2055] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 1 0.0000 0.5000 0.0000 1 Dy Dy1 1 0.0000 0.0000 0.5000 1 Dy Dy2 1 0.5000 0.5000 0.5000 1 Er Er3 1 0.5000 0.0000 0.0000 1 P P4 2 0.2537 0.5000 0.7496 1 P P5 2 0.2549 0.0000 0.2534 1 ]
ALEX_SCAN
agm003190378
TlAs
data_[Tl4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [3.6214] _cell_length_b [5.2642] _cell_length_c [10.5526] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [TlAs] _chemical_formula_sum '[Tl4 As4]' _cell_volume [201.1688] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.0000 0.2500 0.3936 1 As As1 4 0.0000 0.2500 0.8310 1 ]
OQMD
1740591
Sr(NdP)2
data_[Sr1Nd2P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Nd 1.1400 1.8500 1.2765 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.5125] _cell_length_b [4.5125] _cell_length_c [8.3054] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Sr(NdP)2] _chemical_formula_sum '[Sr1 Nd2 P2]' _cell_volume [146.4608] _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 Nd Nd1 2 0.3333 0.6667 0.3614 1 P P2 2 0.3333 0.6667 0.7725 1 ]
ALEX_SCAN
agm002809723
TlIr2C
data_[Tl4Ir8C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ir 2.2000 1.3500 0.7650 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.4890] _cell_length_b [6.4890] _cell_length_c [5.7698] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [TlIr2C] _chemical_formula_sum '[Tl4 Ir8 C4]' _cell_volume [242.9530] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.0000 0.0000 0.5000 1 Ir Ir1 8 0.1310 0.2500 0.1250 1 C C2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002601877
Si3RuSe
data_[Si3Ru1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Ru 2.2000 1.3000 0.6610 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6221] _cell_length_b [4.6221] _cell_length_c [4.6221] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Si3RuSe] _chemical_formula_sum '[Si3 Ru1 Se1]' _cell_volume [98.7437] _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 [ Si Si0 3 0.0000 0.0000 0.5000 1 Ru Ru1 1 0.0000 0.0000 0.0000 1 Se Se2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004218605
TlAs2W
data_[Tl2As4W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 As 2.1800 1.1500 0.6600 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.7702] _cell_length_b [3.3626] _cell_length_c [6.6385] _cell_angle_alpha [90.0000] _cell_angle_beta [107.8708] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [TlAs2W] _chemical_formula_sum '[Tl2 As4 W2]' _cell_volume [186.3308] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.4169 0.0000 0.4959 1 As As1 2 0.0735 0.0000 0.1194 1 As As2 2 0.2302 0.0000 0.7954 1 W W3 2 0.2794 0.5000 0.0894 1 ]
OQMD
1030228
SrAsPtO
data_[Sr2As2Pt2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 As 2.1800 1.1500 0.6600 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.3968] _cell_length_b [4.3968] _cell_length_c [8.1639] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [SrAsPtO] _chemical_formula_sum '[Sr2 As2 Pt2 O2]' _cell_volume [157.8223] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.5000 0.8822 1 As As1 2 0.0000 0.5000 0.3477 1 Pt Pt2 2 0.0000 0.0000 0.5000 1 O O3 2 0.0000 0.0000 0.0000 1 ]
OQMD
1277715
RbAlGeO4
data_[Rb4Al4Ge4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Al 1.6100 1.2500 0.6750 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [8.7259] _cell_length_b [9.2478] _cell_length_c [5.4162] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [33] _chemical_formula_structural [RbAlGeO4] _chemical_formula_sum '[Rb4 Al4 Ge4 O16]' _cell_volume [437.0643] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0008 0.7788 0.9976 1 Al Al1 4 0.1982 0.5819 0.4821 1 Ge Ge2 4 0.1985 0.4198 0.9820 1 O O3 4 0.0001 0.5732 0.5001 1 O O4 4 0.2265 0.9498 0.7791 1 O O5 4 0.2273 0.0522 0.2801 1 O O6 4 0.2490 0.2506 0.8625 1 ]
ALEX_SCAN
agm003165651
ReTc
data_[Re4Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.0295] _cell_length_b [2.7275] _cell_length_c [4.7285] _cell_angle_alpha [90.0000] _cell_angle_beta [99.9772] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [ReTc] _chemical_formula_sum '[Re4 Tc4]' _cell_volume [114.6933] _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 [ Re Re0 4 0.1246 0.0000 0.8723 1 Tc Tc1 4 0.1251 0.5000 0.3771 1 ]
ALEX_PBE
agm003859132
Li2CrHg
data_[Li2Cr1Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.0704] _cell_length_b [4.0022] _cell_length_c [5.8765] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Li2CrHg] _chemical_formula_sum '[Li2 Cr1 Hg1]' _cell_volume [72.2107] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.5000 0.2492 1 Li Li1 1 0.5000 0.0000 0.9963 1 Cr Cr2 1 0.5000 0.0000 0.5035 1 Hg Hg3 1 0.0000 0.5000 0.7510 1 ]
ALEX_PBE
agm003035604
ZrAlAu
data_[Zr2Al2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Al 1.6100 1.2500 0.6750 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.1878] _cell_length_b [4.4308] _cell_length_c [7.9723] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [ZrAlAu] _chemical_formula_sum '[Zr2 Al2 Au2]' _cell_volume [112.6044] _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 1 0.5000 0.0000 0.0000 1 Zr Zr1 1 0.5000 0.5000 0.5000 1 Al Al2 2 0.0000 0.0000 0.3351 1 Au Au3 2 0.0000 0.5000 0.1734 1 ]
OQMD
517638
Np2AlRh
data_[Np8Al4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Al 1.6100 1.2500 0.6750 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9361] _cell_length_b [6.9361] _cell_length_c [6.9361] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Np2AlRh] _chemical_formula_sum '[Np8 Al4 Rh4]' _cell_volume [333.6855] _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 [ Np Np0 8 0.2500 0.2500 0.2500 1 Al Al1 4 0.0000 0.0000 0.5000 1 Rh Rh2 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002167507
La2ZnNi2
data_[La4Zn2Ni4] 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 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.2465] _cell_length_b [7.2465] _cell_length_c [3.8377] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [La2ZnNi2] _chemical_formula_sum '[La4 Zn2 Ni4]' _cell_volume [201.5283] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.1797 0.6797 0.5000 1 Zn Zn1 2 0.0000 0.0000 0.0000 1 Ni Ni2 4 0.1218 0.3782 0.0000 1 ]
ALEX_PBE
agm006023664
MnCd4Pt15
data_[Mn1Cd4Pt15] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cd 1.6900 1.5500 1.0900 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0054] _cell_length_b [4.0054] _cell_length_c [20.2218] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnCd4Pt15] _chemical_formula_sum '[Mn1 Cd4 Pt15]' _cell_volume [324.4237] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0000 0.0000 0.0000 1 Cd Cd1 2 0.0000 0.0000 0.1961 1 Cd Cd2 2 0.0000 0.0000 0.3985 1 Pt Pt3 4 0.0000 0.5000 0.0937 1 Pt Pt4 4 0.0000 0.5000 0.2972 1 Pt Pt5 2 0.0000 0.5000 0.5000 1 Pt Pt6 2 0.5000 0.5000 0.1955 1 Pt Pt7 2 0.5000 0.5000 0.3988 1 Pt Pt8 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm004796450
Pr4CdInHg2
data_[Pr12Cd3In3Hg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 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 [R-3m] _cell_length_a [5.4906] _cell_length_b [5.4906] _cell_length_c [26.9630] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pr4CdInHg2] _chemical_formula_sum '[Pr12 Cd3 In3 Hg6]' _cell_volume [703.9525] _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 0.1248 1 Pr Pr1 6 0.0000 0.0000 0.3749 1 Cd Cd2 3 0.0000 0.0000 0.0000 1 In In3 3 -0.0000 -0.0000 0.5000 1 Hg Hg4 6 0.0000 0.0000 0.2512 1 ]
ALEX_PBE
agm004503342
K2Mg3Tl12In
data_[K6Mg9Tl36In3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.7088] _cell_length_b [7.7088] _cell_length_c [35.1711] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [K2Mg3Tl12In] _chemical_formula_sum '[K6 Mg9 Tl36 In3]' _cell_volume [1810.0314] _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 6 0.0000 0.0000 0.3597 1 Mg Mg1 9 0.0000 0.5000 0.5000 1 Tl Tl2 18 0.0039 0.5019 0.3952 1 Tl Tl3 18 0.0608 0.5304 0.1204 1 In In4 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003095017
LiInS2
data_[Li1In1S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 In 1.7800 1.5500 0.9400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8210] _cell_length_b [3.8210] _cell_length_c [5.1656] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiInS2] _chemical_formula_sum '[Li1 In1 S2]' _cell_volume [75.4192] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.5000 1 In In1 1 0.5000 0.5000 0.0000 1 S S2 1 0.0000 0.0000 0.0000 1 S S3 1 0.5000 0.5000 0.5000 1 ]
ALEX_SCAN
agm004193200
NiAs2Pb
data_[Ni2As4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 As 2.1800 1.1500 0.6600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8283] _cell_length_b [3.8283] _cell_length_c [10.3872] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [NiAs2Pb] _chemical_formula_sum '[Ni2 As4 Pb2]' _cell_volume [152.2355] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 2 0.0000 0.0000 0.5000 1 As As1 4 0.0000 0.5000 0.2500 1 Pb Pb2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001454442
ZrCuMoS2
data_[Zr1Cu1Mo1S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cu 1.9000 1.3500 0.8200 Mo 2.1600 1.4500 0.7750 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5305] _cell_length_b [4.5305] _cell_length_c [4.7107] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZrCuMoS2] _chemical_formula_sum '[Zr1 Cu1 Mo1 S2]' _cell_volume [96.6891] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.5000 0.5000 0.5000 1 Cu Cu1 1 0.0000 0.0000 0.5000 1 Mo Mo2 1 0.0000 0.0000 0.0000 1 S S3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003191750
Ca2ZnIn
data_[Ca2Zn1In1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.6660] _cell_length_b [3.7883] _cell_length_c [7.7213] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Ca2ZnIn] _chemical_formula_sum '[Ca2 Zn1 In1]' _cell_volume [107.2324] _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 2 0.5000 0.0000 0.2661 1 Zn Zn1 1 0.0000 0.5000 0.5000 1 In In2 1 0.0000 0.5000 0.0000 1 ]
ALEX_SCAN
agm002264555
Sm3Ga3Co2
data_[Sm6Ga6Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.5196] _cell_length_b [4.1939] _cell_length_c [4.8843] _cell_angle_alpha [90.0000] _cell_angle_beta [99.2622] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm3Ga3Co2] _chemical_formula_sum '[Sm6 Ga6 Co4]' _cell_volume [313.7643] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.1616 0.0000 0.5751 1 Sm Sm1 2 0.0000 0.0000 0.0000 1 Ga Ga2 4 0.1434 0.5000 0.0688 1 Ga Ga3 2 0.0000 0.5000 0.5000 1 Co Co4 4 0.2161 0.0000 0.0945 1 ]
ALEX_PBE
agm001814141
NaGd2Mn
data_[Na1Gd2Mn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Gd 1.2000 1.8000 1.0750 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4618] _cell_length_b [3.4618] _cell_length_c [9.4375] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaGd2Mn] _chemical_formula_sum '[Na1 Gd2 Mn1]' _cell_volume [113.0968] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.5000 0.5000 0.5000 1 Gd Gd1 2 0.0000 0.0000 0.1825 1 Mn Mn2 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm001937189
AcYTm2
data_[Ac3Y3Tm6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6715] _cell_length_b [3.6715] _cell_length_c [34.9186] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [AcYTm2] _chemical_formula_sum '[Ac3 Y3 Tm6]' _cell_volume [407.6438] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 3 -0.0000 -0.0000 0.5000 1 Y Y1 3 0.0000 0.0000 0.0000 1 Tm Tm2 6 0.0000 0.0000 0.2529 1 ]
ALEX_PBE
agm004295560
Ag2MoRu
data_[Ag4Mo2Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Mo 2.1600 1.4500 0.7750 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.8997] _cell_length_b [2.7994] _cell_length_c [4.7180] _cell_angle_alpha [90.0000] _cell_angle_beta [99.5385] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ag2MoRu] _chemical_formula_sum '[Ag4 Mo2 Ru2]' _cell_volume [128.9422] _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 [ Ag Ag0 4 0.2487 0.5000 0.7494 1 Mo Mo1 2 0.0000 0.5000 0.0000 1 Ru Ru2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004768764
Rb2CrSiSe4
data_[Rb8Cr4Si4Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cr 1.6600 1.4000 0.9400 Si 1.9000 1.1000 0.5400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [8.2857] _cell_length_b [8.4179] _cell_length_c [11.7279] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [Rb2CrSiSe4] _chemical_formula_sum '[Rb8 Cr4 Si4 Se16]' _cell_volume [818.0010] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.0000 0.5000 1 Rb Rb1 4 0.2500 0.2500 0.2500 1 Cr Cr2 4 0.2500 0.2500 0.7500 1 Si Si3 4 0.0000 0.0000 0.0000 1 Se Se4 8 0.0000 0.0531 0.7705 1 Se Se5 8 0.2101 0.2500 0.9711 1 ]
ALEX_PBE
agm005005257
SrZn2AsN
data_[Sr4Zn8As4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zn 1.6500 1.3500 0.8800 As 2.1800 1.1500 0.6600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.9414] _cell_length_b [12.4502] _cell_length_c [7.4124] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [SrZn2AsN] _chemical_formula_sum '[Sr4 Zn8 As4 N4]' _cell_volume [363.7326] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.4625 0.2500 1 Zn Zn1 8 0.0000 0.1505 0.0578 1 As As2 4 0.0000 0.2676 0.7500 1 N N3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001331240
NdDyAlCd
data_[Nd4Dy4Al4Cd4] 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 Al 1.6100 1.2500 0.6750 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4810] _cell_length_b [7.4810] _cell_length_c [7.4810] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NdDyAlCd] _chemical_formula_sum '[Nd4 Dy4 Al4 Cd4]' _cell_volume [418.6819] _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 4 0.2500 0.2500 0.2500 1 Dy Dy1 4 0.2500 0.2500 0.7500 1 Al Al2 4 0.0000 0.0000 0.0000 1 Cd Cd3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm006049970
AcTb3S4
data_[Ac2Tb6S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tb 1.1000 1.7500 0.9815 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.9838] _cell_length_b [3.9838] _cell_length_c [26.9320] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [AcTb3S4] _chemical_formula_sum '[Ac2 Tb6 S8]' _cell_volume [370.1696] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.3333 0.6667 0.8829 1 Tb Tb1 2 0.0000 0.0000 0.0000 1 Ac Ac2 2 0.3333 0.6667 0.2500 1 S S3 4 0.0000 0.0000 0.1755 1 S S4 4 0.3333 0.6667 0.4413 1 ]
ALEX_PBE
agm004138169
YFe2Cl
data_[Y3Fe6Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Fe 1.8300 1.4000 0.8525 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.7012] _cell_length_b [3.7012] _cell_length_c [22.9095] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [YFe2Cl] _chemical_formula_sum '[Y3 Fe6 Cl3]' _cell_volume [271.7929] _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 0.5164 1 Fe Fe1 3 0.0000 0.0000 0.2639 1 Fe Fe2 3 0.0000 0.0000 0.9476 1 Cl Cl3 3 0.0000 0.0000 0.7720 1 ]
OQMD
419437
NdTlGe2
data_[Nd4Tl4Ge8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Tl 1.6200 1.9000 1.3325 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.3469] _cell_length_b [7.3469] _cell_length_c [7.3469] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NdTlGe2] _chemical_formula_sum '[Nd4 Tl4 Ge8]' _cell_volume [396.5690] _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 4 0.0000 0.0000 0.5000 1 Tl Tl1 4 0.0000 0.0000 0.0000 1 Ge Ge2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003339089
Rb3(ZnTe2)2
data_[Rb6Zn4Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Zn 1.6500 1.3500 0.8800 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.9546] _cell_length_b [4.2737] _cell_length_c [10.8393] _cell_angle_alpha [90.0000] _cell_angle_beta [120.3401] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb3(ZnTe2)2] _chemical_formula_sum '[Rb6 Zn4 Te8]' _cell_volume [677.8355] _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 0.1064 0.5000 0.2113 1 Rb Rb1 2 0.0000 0.0000 0.5000 1 Zn Zn2 4 0.1941 0.5000 0.8512 1 Te Te3 4 0.1215 0.0000 0.9146 1 Te Te4 4 0.1953 0.5000 0.6113 1 ]
ALEX_PBE
agm002704458
TeWN2
data_[Te4W4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.7408] _cell_length_b [5.7408] _cell_length_c [5.7408] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TeWN2] _chemical_formula_sum '[Te4 W4 N8]' _cell_volume [189.1973] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Te Te0 4 0.0000 0.0000 0.0000 1 W W1 4 0.0000 0.0000 0.5000 1 N N2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004636048
Rb3U2ZnSe6
data_[Rb6U4Zn2Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 U 1.3800 1.7500 0.9913 Zn 1.6500 1.3500 0.8800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.3145] _cell_length_b [12.6778] _cell_length_c [8.3214] _cell_angle_alpha [90.0000] _cell_angle_beta [106.9867] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb3U2ZnSe6] _chemical_formula_sum '[Rb6 U4 Zn2 Se12]' _cell_volume [737.9873] _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 0.0000 0.1656 0.5000 1 Rb Rb1 2 0.0000 0.5000 0.5000 1 U U2 4 0.0000 0.3331 0.0000 1 Zn Zn3 2 0.0000 0.0000 0.0000 1 Se Se4 8 0.2275 0.1639 0.1910 1 Se Se5 4 0.2369 0.5000 0.1897 1 ]
ALEX_PBE
agm002024195
SiSnW
data_[Si2Sn2W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Sn 1.9600 1.4500 0.8300 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.3732] _cell_length_b [3.3732] _cell_length_c [8.9282] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [SiSnW] _chemical_formula_sum '[Si2 Sn2 W2]' _cell_volume [101.5882] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 2 0.0000 0.0000 0.2001 1 Sn Sn1 2 0.0000 0.0000 0.5106 1 W W2 2 0.0000 0.0000 0.8237 1 ]
ALEX_PBE
agm004711616
Sm8Ge3SbTe4
data_[Sm24Ge9Sb3Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ge 2.0100 1.2500 0.7700 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.7353] _cell_length_b [8.7353] _cell_length_c [21.7545] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sm8Ge3SbTe4] _chemical_formula_sum '[Sm24 Ge9 Sb3 Te12]' _cell_volume [1437.5785] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 18 0.0104 0.5052 0.2577 1 Sm Sm1 6 0.0000 0.0000 0.2589 1 Ge Ge2 9 0.0000 0.5000 0.0000 1 Sb Sb3 3 -0.0000 -0.0000 0.0000 1 Te Te4 9 0.0000 0.5000 0.5000 1 Te Te5 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm005764046
SnSb2N
data_[Sn4Sb8N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Sb 2.0500 1.4500 0.8300 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.2968] _cell_length_b [3.2543] _cell_length_c [9.2945] _cell_angle_alpha [90.0000] _cell_angle_beta [93.9337] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [SnSb2N] _chemical_formula_sum '[Sn4 Sb8 N4]' _cell_volume [431.4158] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 4 0.1121 0.5000 0.6711 1 Sb Sb1 4 0.0971 0.5000 0.0019 1 Sb Sb2 4 0.1483 0.5000 0.3271 1 N N3 4 0.2372 0.0000 0.3346 1 ]
ALEX_PBE
agm003828811
LiTaIr2
data_[Li1Ta1Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ta 1.5000 1.4500 0.8200 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.3124] _cell_length_b [3.3124] _cell_length_c [5.5043] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [LiTaIr2] _chemical_formula_sum '[Li1 Ta1 Ir2]' _cell_volume [60.3952] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.4698 1 Ta Ta1 1 0.5000 0.5000 0.7526 1 Ir Ir2 1 0.0000 0.0000 0.9730 1 Ir Ir3 1 0.5000 0.5000 0.3046 1 ]
ALEX_PBE
agm004338818
FeOsBr2
data_[Fe4Os4Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Os 2.2000 1.3000 0.6730 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6947] _cell_length_b [6.6947] _cell_length_c [6.6947] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [FeOsBr2] _chemical_formula_sum '[Fe4 Os4 Br8]' _cell_volume [300.0524] _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 [ Fe Fe0 4 0.0000 0.0000 0.0000 1 Os Os1 4 0.2500 0.2500 0.2500 1 Br Br2 4 0.0000 0.0000 0.5000 1 Br Br3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm003751763
La4PrAu
data_[La16Pr4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [5.5989] _cell_length_b [21.9798] _cell_length_c [6.6160] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [La4PrAu] _chemical_formula_sum '[La16 Pr4 Au4]' _cell_volume [814.1849] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0641 0.2926 1 La La1 4 0.0000 0.2482 0.3646 1 La La2 4 0.0000 0.3412 0.9482 1 La La3 4 0.0000 0.4762 0.1528 1 Pr Pr4 4 0.0000 0.1335 0.7998 1 Au Au5 4 0.0000 0.3838 0.5086 1 ]
ALEX_PBE
agm004932316
Ba2AsPd6Au
data_[Ba4As2Pd12Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 As 2.1800 1.1500 0.6600 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.2034] _cell_length_b [5.6755] _cell_length_c [8.6728] _cell_angle_alpha [90.0000] _cell_angle_beta [129.9894] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ba2AsPd6Au] _chemical_formula_sum '[Ba4 As2 Pd12 Au2]' _cell_volume [460.2190] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.2313 0.5000 0.6903 1 As As1 2 0.0000 0.5000 0.0000 1 Pd Pd2 8 0.0186 0.2422 0.7917 1 Pd Pd3 4 0.2494 0.5000 0.1062 1 Au Au4 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005876947
Ag5HgS2
data_[Ag10Hg2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.5234] _cell_length_b [4.5234] _cell_length_c [16.1359] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ag5HgS2] _chemical_formula_sum '[Ag10 Hg2 S4]' _cell_volume [330.1518] _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 [ Ag Ag0 8 0.0000 0.5000 0.1209 1 Ag Ag1 2 0.0000 0.0000 0.0000 1 Hg Hg2 2 0.0000 0.0000 0.5000 1 S S3 4 0.0000 0.0000 0.1877 1 ]
ALEX_PBE
agm004598274
La6PdPt2Cl3
data_[La12Pd2Pt4Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.3616] _cell_length_b [4.2841] _cell_length_c [8.9988] _cell_angle_alpha [90.0000] _cell_angle_beta [107.7596] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La6PdPt2Cl3] _chemical_formula_sum '[La12 Pd2 Pt4 Cl6]' _cell_volume [710.8582] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0094 0.0000 0.2327 1 La La1 4 0.1586 0.5000 0.1042 1 La La2 4 0.1760 0.5000 0.5616 1 Pd Pd3 2 0.0000 0.5000 0.0000 1 Pt Pt4 4 0.1661 0.0000 0.3315 1 Cl Cl5 4 0.1661 0.0000 0.8317 1 Cl Cl6 2 0.0000 0.5000 0.5000 1 ]
OQMD
1244186
TmPb
data_[Tm2Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.2556] _cell_length_b [4.2556] _cell_length_c [7.7116] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [TmPb] _chemical_formula_sum '[Tm2 Pb2]' _cell_volume [120.9476] _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 0.0000 0.0000 0.0000 1 Pb Pb1 2 0.3333 0.6667 0.2500 1 ]
MP
mp-457
CeBe13
data_[Ce8Be104] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [Fm-3c] _cell_length_a [10.2658] _cell_length_b [10.2658] _cell_length_c [10.2658] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [226] _chemical_formula_structural [CeBe13] _chemical_formula_sum '[Ce8 Be104]' _cell_volume [1081.8802] _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 [ Ce Ce0 8 0.2500 0.2500 0.2500 1 Be Be1 96 0.0000 0.1140 0.3244 1 Be Be2 8 0.0000 0.0000 0.0000 1 ]
OQMD
745719
HfNb2Ge
data_[Hf4Nb8Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Nb 1.6000 1.4500 0.8200 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6125] _cell_length_b [6.6125] _cell_length_c [6.6125] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HfNb2Ge] _chemical_formula_sum '[Hf4 Nb8 Ge4]' _cell_volume [289.1386] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.2500 0.2500 0.7500 1 Nb Nb1 4 0.0000 0.0000 0.0000 1 Nb Nb2 4 0.2500 0.2500 0.2500 1 Ge Ge3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004140182
TaZn2Os
data_[Ta1Zn2Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Zn 1.6500 1.3500 0.8800 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [2.8414] _cell_length_b [4.1478] _cell_length_c [5.3034] _cell_angle_alpha [90.0000] _cell_angle_beta [101.4812] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [TaZn2Os] _chemical_formula_sum '[Ta1 Zn2 Os1]' _cell_volume [61.2520] _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 [ Ta Ta0 1 0.2636 0.5000 0.7483 1 Zn Zn1 1 0.8595 0.0000 0.0080 1 Zn Zn2 1 0.8848 0.5000 0.2476 1 Os Os3 1 0.4921 0.0000 0.4961 1 ]
ALEX_PBE
agm001059272
TbAlRh
data_[Tb6Al6Rh6] 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 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.0086] _cell_length_b [4.1517] _cell_length_c [12.0025] _cell_angle_alpha [90.0000] _cell_angle_beta [90.6891] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [TbAlRh] _chemical_formula_sum '[Tb6 Al6 Rh6]' _cell_volume [349.2215] _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 [ Tb Tb0 2 0.0352 0.7500 0.2123 1 Tb Tb1 2 0.3458 0.2500 0.5815 1 Tb Tb2 2 0.4706 0.2500 0.8748 1 Al Al3 2 0.0040 0.7500 0.5825 1 Al Al4 2 0.1395 0.7500 0.9579 1 Al Al5 2 0.3604 0.2500 0.3004 1 Rh Rh6 2 0.2300 0.7500 0.4111 1 Rh Rh7 2 0.2315 0.2500 0.0759 1 Rh Rh8 2 0.2631 0.7500 0.7491 1 ]
ALEX_PBE
agm004981140
HoPa(PN3)2
data_[Ho4Pa4P8N24] 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 P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.0127] _cell_length_b [9.5016] _cell_length_c [5.4048] _cell_angle_alpha [90.0000] _cell_angle_beta [104.7539] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [HoPa(PN3)2] _chemical_formula_sum '[Ho4 Pa4 P8 N24]' _cell_volume [497.2375] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0000 0.0943 0.2500 1 Pa Pa1 4 0.0000 0.3175 0.7500 1 P P2 8 0.2112 0.4117 0.2535 1 N N3 8 0.1219 0.2751 0.1338 1 N N4 8 0.1236 0.1102 0.6692 1 N N5 8 0.1533 0.4692 0.5068 1 ]
MP
mp-1210706
Na2MgSb2
data_[Na2Mg1Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mg 1.3100 1.5000 0.8600 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.4305] _cell_length_b [6.4305] _cell_length_c [14.9435] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Na2MgSb2] _chemical_formula_sum '[Na2 Mg1 Sb2]' _cell_volume [617.9262] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.5000 0.5000 0.3795 1 Mg Mg1 1 0.5000 0.5000 0.0000 1 Sb Sb2 2 0.5000 0.5000 0.1801 1 ]
ALEX_PBE
agm005649056
Ac4Pm5Sm2
data_[Ac8Pm10Sm4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pm 1.1300 1.8500 1.1100 Sm 1.1700 1.8500 1.2290 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.1739] _cell_length_b [5.3675] _cell_length_c [8.3597] _cell_angle_alpha [90.0000] _cell_angle_beta [104.3941] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac4Pm5Sm2] _chemical_formula_sum '[Ac8 Pm10 Sm4]' _cell_volume [833.3476] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0441 0.0000 0.7296 1 Ac Ac1 4 0.1822 0.5000 0.9094 1 Pm Pm2 4 0.1384 0.0000 0.1914 1 Pm Pm3 4 0.2263 0.0000 0.6262 1 Pm Pm4 2 0.0000 0.5000 0.0000 1 Sm Sm5 4 0.0920 0.5000 0.4499 1 ]
ALEX_PBE
agm001104633
Nd3CdFe
data_[Nd3Cd1Fe1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Cd 1.6900 1.5500 1.0900 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.2718] _cell_length_b [5.2718] _cell_length_c [5.2718] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Nd3CdFe] _chemical_formula_sum '[Nd3 Cd1 Fe1]' _cell_volume [146.5159] _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 3 0.0000 0.0000 0.5000 1 Cd Cd1 1 0.5000 0.5000 0.5000 1 Fe Fe2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006081421
Ac5Pr4Dy
data_[Ac5Pr4Dy1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pr 1.1300 1.8500 1.0600 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4690] _cell_length_b [4.4690] _cell_length_c [19.9326] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ac5Pr4Dy] _chemical_formula_sum '[Ac5 Pr4 Dy1]' _cell_volume [398.0898] _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 [ Ac Ac0 2 0.5000 0.5000 0.0973 1 Ac Ac1 2 0.5000 0.5000 0.3001 1 Ac Ac2 1 0.5000 0.5000 0.5000 1 Pr Pr3 2 0.0000 0.0000 0.2002 1 Pr Pr4 2 0.0000 0.0000 0.3998 1 Dy Dy5 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005835674
Th3As2Ir
data_[Th6As4Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 As 2.1800 1.1500 0.6600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2278] _cell_length_b [4.2278] _cell_length_c [17.9114] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Th3As2Ir] _chemical_formula_sum '[Th6 As4 Ir2]' _cell_volume [320.1502] _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 [ Th Th0 4 0.0000 0.0000 0.1607 1 Th Th1 2 0.0000 0.0000 0.5000 1 As As2 4 0.0000 0.0000 0.3286 1 Ir Ir3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004913181
RbPu2US8
data_[Rb1Pu2U1S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pu 1.2800 1.7500 0.9675 U 1.3800 1.7500 0.9913 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.1666] _cell_length_b [8.4072] _cell_length_c [6.4784] _cell_angle_alpha [90.0000] _cell_angle_beta [90.4685] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [RbPu2US8] _chemical_formula_sum '[Rb1 Pu2 U1 S8]' _cell_volume [335.8531] _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 0.0000 0.5000 0.0000 1 Pu Pu1 2 0.5000 0.2476 0.5000 1 U U2 1 0.0000 0.0000 0.0000 1 S S3 4 0.2471 0.2004 0.1661 1 S S4 2 0.2712 0.5000 0.5873 1 S S5 2 0.2755 0.0000 0.6745 1 ]
OQMD
1560757
Hg2BrCl
data_[Hg4Br2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [4.7633] _cell_length_b [4.7633] _cell_length_c [11.1859] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [Hg2BrCl] _chemical_formula_sum '[Hg4 Br2 Cl2]' _cell_volume [253.7979] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 2 0.0000 0.0000 0.1143 1 Hg Hg1 2 0.0000 0.0000 0.8801 1 Br Br2 2 0.0000 0.0000 0.3454 1 Cl Cl3 2 0.0000 0.0000 0.6602 1 ]
ALEX_PBE
agm004681086
K3GeBi3Te8
data_[K9Ge3Bi9Te24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ge 2.0100 1.2500 0.7700 Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.8856] _cell_length_b [8.8856] _cell_length_c [25.8040] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [K3GeBi3Te8] _chemical_formula_sum '[K9 Ge3 Bi9 Te24]' _cell_volume [1764.3757] _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 9 0.0000 0.5000 0.5000 1 Ge Ge1 3 -0.0000 -0.0000 0.0000 1 Bi Bi2 9 0.0000 0.5000 0.0000 1 Te Te3 18 0.0305 0.5152 0.7321 1 Te Te4 6 0.0000 0.0000 0.2624 1 ]
ALEX_PBE
agm005983662
ZnIn3Cu8
data_[Zn3In9Cu24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [5.0196] _cell_length_b [5.0196] _cell_length_c [24.3824] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [ZnIn3Cu8] _chemical_formula_sum '[Zn3 In9 Cu24]' _cell_volume [532.0526] _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 [ Zn Zn0 3 0.0000 0.0000 0.8717 1 In In1 3 0.0000 0.0000 0.3767 1 In In2 3 0.0000 0.0000 0.5039 1 In In3 3 0.0000 0.0000 0.9942 1 Cu Cu4 9 0.0002 0.5001 0.9369 1 Cu Cu5 9 0.0013 0.5006 0.4390 1 Cu Cu6 3 0.0000 0.0000 0.1880 1 Cu Cu7 3 0.0000 0.0000 0.6879 1 ]
ALEX_PBE
agm001961350
NaPr2Mg
data_[Na3Pr6Mg3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pr 1.1300 1.8500 1.0600 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5390] _cell_length_b [3.5390] _cell_length_c [37.9920] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NaPr2Mg] _chemical_formula_sum '[Na3 Pr6 Mg3]' _cell_volume [412.0712] _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 0.0000 1 Pr Pr1 6 0.0000 0.0000 0.0952 1 Mg Mg2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm004823138
Na2TmBiSe4
data_[Na2Tm1Bi1Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tm 1.2500 1.7500 1.0950 Bi 2.0200 1.6000 1.0350 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.2517] _cell_length_b [4.1623] _cell_length_c [7.4468] _cell_angle_alpha [90.0000] _cell_angle_beta [108.8717] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Na2TmBiSe4] _chemical_formula_sum '[Na2 Tm1 Bi1 Se4]' _cell_volume [212.6895] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.5000 0.0000 1 Na Na1 1 0.5000 0.0000 0.0000 1 Tm Tm2 1 0.5000 0.5000 0.5000 1 Bi Bi3 1 0.0000 0.0000 0.5000 1 Se Se4 2 0.2551 0.5000 0.7345 1 Se Se5 2 0.2655 0.0000 0.2721 1 ]
ALEX_PBE
agm004749858
NdGa2Tc2P
data_[Nd1Ga2Tc2P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ga 1.8100 1.3000 0.7600 Tc 1.9000 1.3500 0.7417 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4530] _cell_length_b [4.4530] _cell_length_c [5.6801] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NdGa2Tc2P] _chemical_formula_sum '[Nd1 Ga2 Tc2 P1]' _cell_volume [112.6308] _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 1 0.0000 0.0000 0.5000 1 Ga Ga1 2 0.5000 0.5000 0.2718 1 Tc Tc2 2 0.0000 0.5000 0.0000 1 P P3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005850898
La5Sm2Pb
data_[La20Sm8Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sm 1.1700 1.8500 1.2290 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fmm2] _cell_length_a [7.3957] _cell_length_b [11.5983] _cell_length_c [12.6993] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [42] _chemical_formula_structural [La5Sm2Pb] _chemical_formula_sum '[La20 Sm8 Pb4]' _cell_volume [1089.3124] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 8 0.2254 0.0000 0.0121 1 La La1 8 0.2500 0.2500 0.1861 1 La La2 4 0.0000 0.0000 0.7689 1 Sm Sm3 8 0.0000 0.2285 0.4263 1 Pb Pb4 4 0.0000 0.0000 0.2599 1 ]
ALEX_PBE
agm005463829
TlP4Br
data_[Tl4P16Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 P 2.1900 1.0000 0.5500 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.7927] _cell_length_b [8.7927] _cell_length_c [8.7927] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TlP4Br] _chemical_formula_sum '[Tl4 P16 Br4]' _cell_volume [679.7781] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.0000 0.0000 0.5000 1 P P1 16 0.0884 0.4116 0.5884 1 Br Br2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004949542
PmU(HO3)2
data_[Pm1U1H2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 U 1.3800 1.7500 0.9913 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.1001] _cell_length_b [5.3867] _cell_length_c [5.9978] _cell_angle_alpha [65.4641] _cell_angle_beta [69.6598] _cell_angle_gamma [66.2940] _symmetry_Int_Tables_number [2] _chemical_formula_structural [PmU(HO3)2] _chemical_formula_sum '[Pm1 U1 H2 O6]' _cell_volume [133.9822] _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 0.5000 0.5000 0.5000 1 U U1 1 0.0000 0.0000 0.0000 1 H H2 2 0.4092 0.1977 0.2319 1 O O3 2 0.0897 0.3567 0.7731 1 O O4 2 0.2346 0.9302 0.2343 1 O O5 2 0.4194 0.7628 0.7646 1 ]
ALEX_PBE
agm005573320
La2(NdTm)3
data_[La8Nd12Tm12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.6343] _cell_length_b [17.8673] _cell_length_c [16.9954] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [La2(NdTm)3] _chemical_formula_sum '[La8 Nd12 Tm12]' _cell_volume [1103.6012] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 8 0.0000 0.2858 0.6492 1 Nd Nd1 8 0.0000 0.1419 0.5181 1 Nd Nd2 4 0.0000 0.1098 0.7500 1 Tm Tm3 8 0.0000 0.4918 0.6005 1 Tm Tm4 4 0.0000 0.0757 0.2500 1 ]
OQMD
1282669
Li3Sm3(ReO6)2
data_[Li24Sm24Re16O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sm 1.1700 1.8500 1.2290 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [12.3230] _cell_length_b [12.3230] _cell_length_c [12.3230] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Li3Sm3(ReO6)2] _chemical_formula_sum '[Li24 Sm24 Re16 O96]' _cell_volume [1871.3032] _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 [ Li Li0 24 0.0000 0.2500 0.3750 1 Sm Sm1 24 0.0000 0.2500 0.1250 1 Re Re2 16 0.0000 0.0000 0.0000 1 O O3 96 0.0294 0.0546 0.6445 1 ]
ALEX_PBE
agm003704668
Dy12Er7Th
data_[Dy36Er21Th3] 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 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [12.1380] _cell_length_b [12.1380] _cell_length_c [15.1910] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Dy12Er7Th] _chemical_formula_sum '[Dy36 Er21 Th3]' _cell_volume [1938.2422] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 18 0.0143 0.4442 0.7048 1 Dy Dy1 18 0.0571 0.5871 0.0887 1 Er Er2 18 0.0412 0.1853 0.8050 1 Er Er3 3 -0.0000 0.0000 0.5000 1 Th Th4 3 0.0000 0.0000 0.0000 1 ]
OQMD
692790
PaTiO3
data_[Pa6Ti6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.5917] _cell_length_b [5.5917] _cell_length_c [14.9218] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [PaTiO3] _chemical_formula_sum '[Pa6 Ti6 O18]' _cell_volume [404.0479] _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 [ Pa Pa0 6 0.0000 0.0000 0.3588 1 Ti Ti1 6 0.0000 0.0000 0.1607 1 O O2 18 0.0118 0.6369 0.4246 1 ]
OQMD
746047
BiRu2Pt
data_[Bi4Ru8Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Ru 2.2000 1.3000 0.6610 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5082] _cell_length_b [6.5082] _cell_length_c [6.5082] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BiRu2Pt] _chemical_formula_sum '[Bi4 Ru8 Pt4]' _cell_volume [275.6652] _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 [ Bi Bi0 4 0.0000 0.0000 0.5000 1 Ru Ru1 4 0.0000 0.0000 0.0000 1 Ru Ru2 4 0.2500 0.2500 0.2500 1 Pt Pt3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm004962523
LiNd(InCl3)2
data_[Li2Nd2In4Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nd 1.1400 1.8500 1.2765 In 1.7800 1.5500 0.9400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.3136] _cell_length_b [7.5437] _cell_length_c [12.6909] _cell_angle_alpha [90.0000] _cell_angle_beta [124.8483] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [LiNd(InCl3)2] _chemical_formula_sum '[Li2 Nd2 In4 Cl12]' _cell_volume [574.6144] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.5000 1 Nd Nd1 2 0.5000 0.0000 0.0000 1 In In2 4 0.2306 0.5639 0.7444 1 Cl Cl3 4 0.1555 0.7056 0.4603 1 Cl Cl4 4 0.2513 0.2015 0.4577 1 Cl Cl5 4 0.3258 0.5173 0.2428 1 ]
OQMD
501475
Be2ZnBi
data_[Be8Zn4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Zn 1.6500 1.3500 0.8800 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4291] _cell_length_b [6.4291] _cell_length_c [6.4291] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Be2ZnBi] _chemical_formula_sum '[Be8 Zn4 Bi4]' _cell_volume [265.7358] _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 Zn Zn1 4 0.0000 0.0000 0.0000 1 Bi Bi2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005799871
DyPuI5
data_[Dy2Pu2I10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Pu 1.2800 1.7500 0.9675 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [9.3156] _cell_length_b [4.2784] _cell_length_c [14.9404] _cell_angle_alpha [90.0000] _cell_angle_beta [95.0878] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [DyPuI5] _chemical_formula_sum '[Dy2 Pu2 I10]' _cell_volume [593.1213] _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 2 0.4135 0.7500 0.3441 1 Pu Pu1 2 0.0935 0.2500 0.1400 1 I I2 2 0.0775 0.7500 0.3055 1 I I3 2 0.1495 0.2500 0.9288 1 I I4 2 0.3224 0.2500 0.4798 1 I I5 2 0.3536 0.7500 0.1345 1 I I6 2 0.3718 0.7500 0.7040 1 ]
ALEX_PBE
agm003736403
Tm4ZnSb
data_[Tm8Zn2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Zn 1.6500 1.3500 0.8800 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.8117] _cell_length_b [8.3696] _cell_length_c [7.5139] _cell_angle_alpha [90.0000] _cell_angle_beta [103.6287] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Tm4ZnSb] _chemical_formula_sum '[Tm8 Zn2 Sb2]' _cell_volume [355.1973] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0122 0.5560 0.2360 1 Tm Tm1 2 0.4139 0.2500 0.5097 1 Tm Tm2 2 0.4204 0.7500 0.9980 1 Zn Zn3 2 0.1358 0.2500 0.0979 1 Sb Sb4 2 0.1231 0.7500 0.5912 1 ]
ALEX_SCAN
agm002646348
NaBeRe2
data_[Na4Be4Re8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Be 1.5700 1.0500 0.5900 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.9745] _cell_length_b [5.9745] _cell_length_c [5.9745] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NaBeRe2] _chemical_formula_sum '[Na4 Be4 Re8]' _cell_volume [213.2590] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.5000 1 Be Be1 4 0.0000 0.0000 0.0000 1 Re Re2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003617344
SmMg2Cd
data_[Sm4Mg8Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3109] _cell_length_b [7.3109] _cell_length_c [7.3109] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SmMg2Cd] _chemical_formula_sum '[Sm4 Mg8 Cd4]' _cell_volume [390.7673] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.0000 0.0000 1 Mg Mg1 4 0.0000 0.0000 0.5000 1 Mg Mg2 4 0.2500 0.2500 0.2500 1 Cd Cd3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm001455610
Ti2FeRePt
data_[Ti2Fe1Re1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Fe 1.8300 1.4000 0.8525 Re 1.9000 1.3500 0.7125 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6868] _cell_length_b [4.6868] _cell_length_c [4.7591] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ti2FeRePt] _chemical_formula_sum '[Ti2 Fe1 Re1 Pt1]' _cell_volume [104.5398] _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 2 0.0000 0.5000 0.0000 1 Fe Fe1 1 0.5000 0.5000 0.5000 1 Re Re2 1 0.0000 0.0000 0.5000 1 Pt Pt3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003997227
Be2NiCl
data_[Be4Ni2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Ni 1.9100 1.3500 0.7400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.9937] _cell_length_b [4.7910] _cell_length_c [2.8168] _cell_angle_alpha [90.0000] _cell_angle_beta [101.8390] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Be2NiCl] _chemical_formula_sum '[Be4 Ni2 Cl2]' _cell_volume [92.3755] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.2500 0.2500 0.5000 1 Ni Ni1 2 0.0000 0.0000 0.0000 1 Cl Cl2 2 0.0000 0.5000 0.0000 1 ]
OQMD
938058
ReTcAg
data_[Re4Tc4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Tc 1.9000 1.3500 0.7417 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0025] _cell_length_b [6.0025] _cell_length_c [6.0025] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ReTcAg] _chemical_formula_sum '[Re4 Tc4 Ag4]' _cell_volume [216.2731] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 4 0.2500 0.2500 0.2500 1 Re Re1 4 0.2500 0.2500 0.7500 1 Ag Ag2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004361764
K2LaBr
data_[K4La2Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 La 1.1000 1.9500 1.1720 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.7365] _cell_length_b [6.8764] _cell_length_c [14.4314] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [K2LaBr] _chemical_formula_sum '[K4 La2 Br2]' _cell_volume [370.7968] _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 0.7567 1 K K1 2 0.0000 0.5000 0.9383 1 La La2 2 0.0000 0.5000 0.5672 1 Br Br3 2 0.0000 0.0000 0.2378 1 ]
ALEX_PBE
agm001369950
LuMgZnPb
data_[Lu4Mg4Zn4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1933] _cell_length_b [7.1933] _cell_length_c [7.1933] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LuMgZnPb] _chemical_formula_sum '[Lu4 Mg4 Zn4 Pb4]' _cell_volume [372.2094] _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 [ Lu Lu0 4 0.2500 0.2500 0.7500 1 Mg Mg1 4 0.2500 0.2500 0.2500 1 Zn Zn2 4 0.0000 0.0000 0.5000 1 Pb Pb3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005657828
Te2As4Se3
data_[Te8As16Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.8364] _cell_length_b [13.9882] _cell_length_c [10.4547] _cell_angle_alpha [90.0000] _cell_angle_beta [108.8776] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Te2As4Se3] _chemical_formula_sum '[Te8 As16 Se12]' _cell_volume [1361.1189] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Te Te0 8 0.1831 0.3345 0.5186 1 As As1 8 0.1142 0.0314 0.1556 1 As As2 8 0.1925 0.4019 0.2870 1 Se Se3 8 0.0784 0.0853 0.9168 1 Se Se4 4 0.0000 0.4815 0.7500 1 ]
ALEX_PBE
agm001782019
SrSiSb2I
data_[Sr1Si1Sb2I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Si 1.9000 1.1000 0.5400 Sb 2.0500 1.4500 0.8300 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2704] _cell_length_b [5.2704] _cell_length_c [5.9360] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrSiSb2I] _chemical_formula_sum '[Sr1 Si1 Sb2 I1]' _cell_volume [164.8846] _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 0.5000 0.5000 0.5000 1 Si Si1 1 0.0000 0.0000 0.0000 1 Sb Sb2 2 0.0000 0.5000 0.0000 1 I I3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003625644
Ba2ZnGa
data_[Ba4Zn2Ga2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.2308] _cell_length_b [4.6719] _cell_length_c [9.8178] _cell_angle_alpha [90.0000] _cell_angle_beta [99.4437] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Ba2ZnGa] _chemical_formula_sum '[Ba4 Zn2 Ga2]' _cell_volume [281.9181] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.2219 0.7500 0.9223 1 Ba Ba1 2 0.2728 0.2500 0.5718 1 Zn Zn2 2 0.3150 0.2500 0.2261 1 Ga Ga3 2 0.1847 0.7500 0.2710 1 ]
ALEX_PBE
agm005469492
Fe5Br
data_[Fe5Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [4.9667] _cell_length_b [4.9667] _cell_length_c [4.1639] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Fe5Br] _chemical_formula_sum '[Fe5 Br1]' _cell_volume [88.9543] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 3 0.0000 0.5000 0.5000 1 Fe Fe1 2 0.3333 0.6667 0.0000 1 Br Br2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003613331
Tb2PrSm
data_[Tb4Pr2Sm2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [5.6433] _cell_length_b [3.5698] _cell_length_c [13.3213] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Tb2PrSm] _chemical_formula_sum '[Tb4 Pr2 Sm2]' _cell_volume [268.3612] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.6957 1 Tb Tb1 2 0.5000 0.0000 0.0542 1 Pr Pr2 2 0.5000 0.0000 0.3120 1 Sm Sm3 2 0.0000 0.0000 0.4381 1 ]
ALEX_PBE
agm002566799
PAuSe3
data_[P1Au1Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.8256] _cell_length_b [4.8256] _cell_length_c [4.8256] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [PAuSe3] _chemical_formula_sum '[P1 Au1 Se3]' _cell_volume [112.3730] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ P P0 1 0.0000 0.0000 0.0000 1 Au Au1 1 0.5000 0.5000 0.5000 1 Se Se2 3 0.0000 0.0000 0.5000 1 ]
OQMD
1259335
LiTbCdO3
data_[Li4Tb4Cd4O12] 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 Cd 1.6900 1.5500 1.0900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.2171] _cell_length_b [14.5982] _cell_length_c [6.8888] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [LiTbCdO3] _chemical_formula_sum '[Li4 Tb4 Cd4 O12]' _cell_volume [323.5224] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.3708 0.2500 1 Tb Tb1 4 0.0000 0.5000 0.0000 1 Cd Cd2 4 0.0000 0.2675 0.7500 1 O O3 8 0.0000 0.3459 0.0085 1 O O4 4 0.0000 0.0112 0.7500 1 ]
ALEX_PBE
agm001378253
LiZrAlIr
data_[Li4Zr4Al4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zr 1.3300 1.5500 0.8600 Al 1.6100 1.2500 0.6750 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3331] _cell_length_b [6.3331] _cell_length_c [6.3331] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiZrAlIr] _chemical_formula_sum '[Li4 Zr4 Al4 Ir4]' _cell_volume [254.0064] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.0000 1 Zr Zr1 4 0.2500 0.2500 0.7500 1 Al Al2 4 0.2500 0.2500 0.2500 1 Ir Ir3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004287449
CoSi2Tc
data_[Co2Si4Tc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.7494] _cell_length_b [2.8752] _cell_length_c [4.1120] _cell_angle_alpha [90.0000] _cell_angle_beta [107.4604] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [CoSi2Tc] _chemical_formula_sum '[Co2 Si4 Tc2]' _cell_volume [98.6787] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 2 0.2436 0.5000 0.1737 1 Tc Tc1 2 0.0064 0.5000 0.5709 1 Si Si2 2 0.2502 0.0000 0.6911 1 Si Si3 2 0.4999 0.5000 0.0643 1 ]
ALEX_PBE
agm001379995
LiPmHoPd
data_[Li4Pm4Ho4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pm 1.1300 1.8500 1.1100 Ho 1.2300 1.7500 1.0410 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1908] _cell_length_b [7.1908] _cell_length_c [7.1908] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiPmHoPd] _chemical_formula_sum '[Li4 Pm4 Ho4 Pd4]' _cell_volume [371.8149] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.0000 1 Pm Pm1 4 0.2500 0.2500 0.7500 1 Ho Ho2 4 0.2500 0.2500 0.2500 1 Pd Pd3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005901732
Te(HI4)2
data_[Te1H2I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 H 2.2000 0.2500 0.0000 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.6767] _cell_length_b [8.3413] _cell_length_c [9.2649] _cell_angle_alpha [70.6142] _cell_angle_beta [80.1282] _cell_angle_gamma [80.5714] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Te(HI4)2] _chemical_formula_sum '[Te1 H2 I8]' _cell_volume [547.6832] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Te Te0 1 0.5000 0.5000 0.5000 1 H H1 2 0.2510 0.5868 0.8487 1 I I2 2 0.1267 0.9603 0.1100 1 I I3 2 0.1648 0.5136 0.7220 1 I I4 2 0.3806 0.6434 0.0204 1 I I5 2 0.4231 0.8734 0.3510 1 ]
ALEX_PBE
agm004960671
LaTb2HoTe6
data_[La3Tb6Ho3Te18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tb 1.1000 1.7500 0.9815 Ho 1.2300 1.7500 1.0410 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [7.8274] _cell_length_b [7.8274] _cell_length_c [21.1974] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [LaTb2HoTe6] _chemical_formula_sum '[La3 Tb6 Ho3 Te18]' _cell_volume [1124.7280] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 0.0000 0.0000 0.1827 1 Tb Tb1 3 0.0000 0.0000 0.4886 1 Tb Tb2 3 0.0000 0.0000 0.9917 1 Ho Ho3 3 0.0000 0.0000 0.6778 1 Te Te4 9 0.0005 0.3161 0.0822 1 Te Te5 9 0.0203 0.7074 0.5838 1 ]
ALEX_PBE
agm002829045
Fe2RePd
data_[Fe8Re4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Re 1.9000 1.3500 0.7125 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.5927] _cell_length_b [6.5927] _cell_length_c [5.2622] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Fe2RePd] _chemical_formula_sum '[Fe8 Re4 Pd4]' _cell_volume [228.7127] _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 [ Fe Fe0 8 0.2221 0.2500 0.1250 1 Re Re1 4 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm004427477
K2PRu
data_[K2P1Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 P 2.1900 1.0000 0.5500 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.3621] _cell_length_b [4.9596] _cell_length_c [5.1051] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [K2PRu] _chemical_formula_sum '[K2 P1 Ru1]' _cell_volume [85.1258] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.2507 0.0000 1 P P1 1 0.5000 0.0000 0.5000 1 Ru Ru2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001234218
LuZrCd2
data_[Lu1Zr1Cd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Zr 1.3300 1.5500 0.8600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0374] _cell_length_b [5.0374] _cell_length_c [3.6550] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LuZrCd2] _chemical_formula_sum '[Lu1 Zr1 Cd2]' _cell_volume [92.7467] _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 [ Lu Lu0 1 0.5000 0.5000 0.5000 1 Zr Zr1 1 0.0000 0.0000 0.5000 1 Cd Cd2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm006121889
La6SnSe5
data_[La12Sn2Se10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sn 1.9600 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.5797] _cell_length_b [13.1247] _cell_length_c [7.5912] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4304] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La6SnSe5] _chemical_formula_sum '[La12 Sn2 Se10]' _cell_volume [712.1719] _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 8 0.2453 0.3302 0.7448 1 La La1 4 0.2442 0.5000 0.2529 1 Sn Sn2 2 0.0000 0.0000 0.0000 1 Se Se3 4 0.0000 0.1634 0.5000 1 Se Se4 4 0.0000 0.3325 0.0000 1 Se Se5 2 0.0000 0.5000 0.5000 1 ]
OQMD
1536074
ZnCdRe3
data_[Zn2Cd2Re6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.0576] _cell_length_b [5.0576] _cell_length_c [10.0556] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [ZnCdRe3] _chemical_formula_sum '[Zn2 Cd2 Re6]' _cell_volume [222.7568] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.3333 0.6667 0.5000 1 Cd Cd1 2 0.0000 0.0000 0.1438 1 Re Re2 6 0.0000 0.5000 0.2736 1 ]