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8.78k
ALEX_PBE
agm003447617
Sc4Tl2H
data_[Sc8Tl4H2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.5438] _cell_length_b [6.3137] _cell_length_c [8.3462] _cell_angle_alpha [90.0000] _cell_angle_beta [98.6932] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Sc4Tl2H] _chemical_formula_sum '[Sc8 Tl4 H2]' _cell_volume [288.7738] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.1885 0.5043 0.7719 1 Sc Sc1 2 0.2971 0.7500 0.1246 1 Sc Sc2 2 0.3312 0.2500 0.4435 1 Tl Tl3 2 0.1609 0.7500 0.4588 1 Tl Tl4 2 0.2597 0.2500 0.0865 1 H H5 2 0.3861 0.2500 0.7055 1 ]
ALEX_PBE
agm001213577
Ac2PuMg
data_[Ac2Pu1Mg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pu 1.2800 1.7500 0.9675 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.0038] _cell_length_b [6.0038] _cell_length_c [3.8891] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ac2PuMg] _chemical_formula_sum '[Ac2 Pu1 Mg1]' _cell_volume [140.1872] _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 0.0000 0.5000 0.0000 1 Pu Pu1 1 0.0000 0.0000 0.5000 1 Mg Mg2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005879684
Dy(ErTl)2
data_[Dy4Er8Tl8] 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 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.7471] _cell_length_b [27.8020] _cell_length_c [5.3573] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Dy(ErTl)2] _chemical_formula_sum '[Dy4 Er8 Tl8]' _cell_volume [558.1026] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.1486 0.2500 1 Er Er1 4 0.0000 0.0505 0.7500 1 Er Er2 4 0.0000 0.2392 0.7500 1 Tl Tl3 4 0.0000 0.3538 0.2500 1 Tl Tl4 4 0.0000 0.4526 0.7500 1 ]
OQMD
1116483
SrCu2Ni
data_[Sr4Cu8Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5163] _cell_length_b [6.5163] _cell_length_c [6.5163] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrCu2Ni] _chemical_formula_sum '[Sr4 Cu8 Ni4]' _cell_volume [276.6955] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.0000 1 Cu Cu1 4 0.0000 0.0000 0.5000 1 Cu Cu2 4 0.2500 0.2500 0.7500 1 Ni Ni3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004988021
NpGeAsRh2
data_[Np2Ge2As2Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Ge 2.0100 1.2500 0.7700 As 2.1800 1.1500 0.6600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.0481] _cell_length_b [4.0828] _cell_length_c [11.9348] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [NpGeAsRh2] _chemical_formula_sum '[Np2 Ge2 As2 Rh4]' _cell_volume [197.2518] _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 [ Np Np0 2 0.0000 0.0000 0.6321 1 Ge Ge1 2 0.5000 0.0000 0.2224 1 As As2 2 0.0000 0.0000 0.9604 1 Rh Rh3 2 0.0000 0.0000 0.3446 1 Rh Rh4 2 0.5000 0.0000 0.8411 1 ]
OQMD
1508953
CaSi2NiGe
data_[Ca2Si4Ni2Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [4.1391] _cell_length_b [4.1391] _cell_length_c [9.8834] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [CaSi2NiGe] _chemical_formula_sum '[Ca2 Si4 Ni2 Ge2]' _cell_volume [169.3230] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.4029 1 Si Si1 4 0.0000 0.5000 0.1530 1 Ni Ni2 2 0.0000 0.0000 0.7536 1 Ge Ge3 2 0.0000 0.0000 0.9919 1 ]
ALEX_SCAN
agm002337054
Gd3In3FeGe2
data_[Gd3In3Fe1Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 In 1.7800 1.5500 0.9400 Fe 1.8300 1.4000 0.8525 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.2296] _cell_length_b [7.2296] _cell_length_c [4.2194] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Gd3In3FeGe2] _chemical_formula_sum '[Gd3 In3 Fe1 Ge2]' _cell_volume [190.9881] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 3 0.0000 0.4012 0.0000 1 In In1 3 0.0000 0.7621 0.5000 1 Fe Fe2 1 0.0000 0.0000 0.0000 1 Ge Ge3 2 0.3333 0.6667 0.5000 1 ]
ALEX_PBE
agm004846059
Pr2DyTmP4
data_[Pr2Dy1Tm1P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.0821] _cell_length_b [4.0953] _cell_length_c [7.0890] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4799] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Pr2DyTmP4] _chemical_formula_sum '[Pr2 Dy1 Tm1 P4]' _cell_volume [193.8314] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 1 0.5000 0.0000 0.5000 1 Pr Pr1 1 0.5000 0.5000 0.0000 1 Dy Dy2 1 0.0000 0.0000 0.0000 1 Tm Tm3 1 0.0000 0.5000 0.5000 1 P P4 2 0.2359 0.0000 0.7437 1 P P5 2 0.2369 0.5000 0.2473 1 ]
ALEX_PBE
agm002327581
CaAlBr
data_[Ca2Al2Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.3698] _cell_length_b [4.3698] _cell_length_c [11.4478] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [CaAlBr] _chemical_formula_sum '[Ca2 Al2 Br2]' _cell_volume [189.3096] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.2014 1 Al Al1 2 0.3333 0.6667 0.9966 1 Br Br2 2 0.3333 0.6667 0.3364 1 ]
ALEX_PBE
agm003550470
Pr3MgNi4
data_[Pr6Mg2Ni8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Mg 1.3100 1.5000 0.8600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.0062] _cell_length_b [5.9123] _cell_length_c [15.0679] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Pr3MgNi4] _chemical_formula_sum '[Pr6 Mg2 Ni8]' _cell_volume [356.8933] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.5000 0.3082 1 Pr Pr1 2 0.0000 0.0000 0.5000 1 Mg Mg2 2 0.0000 0.0000 0.0000 1 Ni Ni3 8 0.0000 0.3037 0.1242 1 ]
ALEX_SCAN
agm002926251
Cs(TlIn)2
data_[Cs2Tl4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.0693] _cell_length_b [5.0693] _cell_length_c [12.7456] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cs(TlIn)2] _chemical_formula_sum '[Cs2 Tl4 In4]' _cell_volume [327.5342] _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 [ Cs Cs0 2 0.0000 0.0000 0.0000 1 Tl Tl1 4 0.0000 0.0000 0.3812 1 In In2 4 0.0000 0.5000 0.2500 1 ]
OQMD
403494
CaAc2Mg
data_[Ca4Ac8Mg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ac 1.1000 1.9500 1.2600 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.4967] _cell_length_b [8.4967] _cell_length_c [8.4967] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CaAc2Mg] _chemical_formula_sum '[Ca4 Ac8 Mg4]' _cell_volume [613.4143] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.5000 1 Ac Ac1 8 0.2500 0.2500 0.2500 1 Mg Mg2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002843699
KScRu2
data_[K4Sc4Ru8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sc 1.3600 1.6000 0.8850 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.8753] _cell_length_b [4.8753] _cell_length_c [18.1637] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [KScRu2] _chemical_formula_sum '[K4 Sc4 Ru8]' _cell_volume [431.7327] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.5000 1 Sc Sc1 4 0.0000 0.0000 0.0000 1 Ru Ru2 8 0.0210 0.7500 0.1250 1 ]
ALEX_PBE
agm001013253
NdSiPb
data_[Nd4Si4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Si 1.9000 1.1000 0.5400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.3230] _cell_length_b [18.6036] _cell_length_c [3.8824] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [NdSiPb] _chemical_formula_sum '[Nd4 Si4 Pb4]' _cell_volume [312.2367] _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 0.4107 0.7500 1 Si Si1 4 0.0000 0.0382 0.7500 1 Pb Pb2 4 0.0000 0.2034 0.7500 1 ]
ALEX_PBE
agm001102519
Ac3AlC
data_[Ac3Al1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Al 1.6100 1.2500 0.6750 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.4293] _cell_length_b [5.4293] _cell_length_c [5.4293] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Ac3AlC] _chemical_formula_sum '[Ac3 Al1 C1]' _cell_volume [160.0384] _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 3 0.0000 0.0000 0.5000 1 Al Al1 1 0.5000 0.5000 0.5000 1 C C2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003311901
Ac2Pm3Co2
data_[Ac4Pm6Co4] 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 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.6372] _cell_length_b [3.8649] _cell_length_c [9.3949] _cell_angle_alpha [90.0000] _cell_angle_beta [115.9345] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac2Pm3Co2] _chemical_formula_sum '[Ac4 Pm6 Co4]' _cell_volume [412.6506] _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 0.1711 0.0000 0.7947 1 Pm Pm1 4 0.1202 0.5000 0.4164 1 Pm Pm2 2 0.0000 0.5000 0.0000 1 Co Co3 4 0.1752 0.0000 0.2477 1 ]
ALEX_PBE
agm005907157
Tm(AlAu4)2
data_[Tm2Al4Au16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Al 1.6100 1.2500 0.6750 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.0305] _cell_length_b [4.0961] _cell_length_c [6.8068] _cell_angle_alpha [90.0000] _cell_angle_beta [108.4246] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tm(AlAu4)2] _chemical_formula_sum '[Tm2 Al4 Au16]' _cell_volume [397.5876] _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 0.5000 0.5000 1 Al Al1 4 0.2203 0.0000 0.1613 1 Au Au2 4 0.0421 0.0000 0.2242 1 Au Au3 4 0.1100 0.5000 0.9708 1 Au Au4 4 0.1517 0.0000 0.7210 1 Au Au5 4 0.1801 0.5000 0.4212 1 ]
ALEX_PBE
agm002962442
Be(NbBr)2
data_[Be2Nb4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Nb 1.6000 1.4500 0.8200 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.5032] _cell_length_b [6.5032] _cell_length_c [4.4891] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Be(NbBr)2] _chemical_formula_sum '[Be2 Nb4 Br4]' _cell_volume [189.8480] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.0000 0.0000 0.0000 1 Nb Nb1 4 0.1458 0.3542 0.0000 1 Br Br2 4 0.1681 0.6681 0.5000 1 ]
ALEX_PBE
agm003349007
La2(TbPr2)3
data_[La4Tb6Pr12] 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 Pr 1.1300 1.8500 1.0600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.8019] _cell_length_b [5.8019] _cell_length_c [24.7389] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [La2(TbPr2)3] _chemical_formula_sum '[La4 Tb6 Pr12]' _cell_volume [832.7536] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.1594 1 La La1 4 0.0000 0.0000 0.4408 1 Tb Tb2 2 0.0000 0.0000 0.0000 1 Pr Pr3 8 0.0000 0.5000 0.0968 1 Pr Pr4 4 0.0000 0.0000 0.2972 1 ]
MP
mp-698317
NdH4C3O8
data_[Nd8H32C24O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [8.8749] _cell_length_b [9.4065] _cell_length_c [17.1048] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [19] _chemical_formula_structural [NdH4C3O8] _chemical_formula_sum '[Nd8 H32 C24 O64]' _cell_volume [1427.9332] _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 [ Nd Nd0 4 0.1241 0.2401 0.6379 1 Nd Nd1 4 0.1305 0.7580 0.3565 1 H H2 4 0.0223 0.7210 0.5302 1 H H3 4 0.0636 0.8018 0.0552 1 H H4 4 0.0841 0.9409 0.1049 1 H H5 4 0.1358 0.5902 0.5132 1 H H6 4 0.1421 0.0998 0.4718 1 H H7 4 0.1808 0.2583 0.4579 1 H H8 4 0.1921 0.1785 0.2129 1 H H9 4 0.2237 0.1697 0.1235 1 C C10 4 0.0555 0.4362 0.8863 1 C C11 4 0.0877 0.0179 0.8064 1 C C12 4 0.0917 0.5377 0.1883 1 C C13 4 0.1356 0.9827 0.8919 1 C C14 4 0.1384 0.4952 0.1034 1 C C15 4 0.1820 0.5433 0.8633 1 O O16 4 0.0094 0.9630 0.2806 1 O O17 4 0.0153 0.4414 0.7214 1 O O18 4 0.0545 0.8962 0.9285 1 O O19 4 0.0620 0.3986 0.0715 1 O O20 4 0.0773 0.9841 0.6069 1 O O21 4 0.0844 0.6725 0.4899 1 O O22 4 0.0969 0.3086 0.8978 1 O O23 4 0.1088 0.1975 0.4853 1 O O24 4 0.1312 0.8505 0.0919 1 O O25 4 0.1418 0.6681 0.8446 1 O O26 4 0.1430 0.1665 0.1624 1 O O27 4 0.1588 0.1187 0.7718 1 O O28 4 0.1588 0.6452 0.2189 1 O O29 4 0.1835 0.5013 0.3667 1 O O30 4 0.2446 0.9604 0.4184 1 O O31 4 0.2500 0.4415 0.5722 1 ]
ALEX_PBE
agm004349743
KAs2Au
data_[K2As4Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 As 2.1800 1.1500 0.6600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.2643] _cell_length_b [9.9968] _cell_length_c [2.8066] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [KAs2Au] _chemical_formula_sum '[K2 As4 Au2]' _cell_volume [175.7586] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.5000 0.0000 1 As As1 4 0.2500 0.2500 0.5000 1 Au Au2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005882571
Pr9TmTl2
data_[Pr9Tm1Tl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Tm 1.2500 1.7500 1.0950 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0481] _cell_length_b [5.0481] _cell_length_c [15.4719] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pr9TmTl2] _chemical_formula_sum '[Pr9 Tm1 Tl2]' _cell_volume [394.2735] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.5000 0.1713 1 Pr Pr1 2 0.0000 0.5000 0.5000 1 Pr Pr2 2 0.5000 0.5000 0.3358 1 Pr Pr3 1 0.5000 0.5000 0.0000 1 Tm Tm4 1 0.0000 0.0000 0.0000 1 Tl Tl5 2 0.0000 0.0000 0.3387 1 ]
ALEX_PBE
agm005558574
Zn2Ga2Au3
data_[Zn4Ga4Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.0236] _cell_length_b [4.2998] _cell_length_c [7.9544] _cell_angle_alpha [90.0000] _cell_angle_beta [113.0736] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Zn2Ga2Au3] _chemical_formula_sum '[Zn4 Ga4 Au6]' _cell_volume [252.4693] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.1325 0.5000 0.8729 1 Ga Ga1 4 0.1022 0.0000 0.3778 1 Au Au2 4 0.2304 0.5000 0.2669 1 Au Au3 2 0.0000 0.0000 0.0000 1 ]
MP
mp-1202513
VC4N2O11
data_[V4C16N8O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [11.1517] _cell_length_b [8.7470] _cell_length_c [15.9305] _cell_angle_alpha [90.0000] _cell_angle_beta [116.4909] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [VC4N2O11] _chemical_formula_sum '[V4 C16 N8 O44]' _cell_volume [1390.7655] _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 [ V V0 4 0.3575 0.5468 0.6810 1 C C1 4 0.0529 0.6973 0.5630 1 C C2 4 0.0985 0.0532 0.2281 1 C C3 4 0.3740 0.6833 0.3597 1 C C4 4 0.4298 0.0194 0.6000 1 N N5 4 0.0802 0.5906 0.9156 1 N N6 4 0.2653 0.1535 0.8727 1 O O7 4 0.0139 0.5823 0.2946 1 O O8 4 0.0502 0.2413 0.9449 1 O O9 4 0.1559 0.6446 0.5718 1 O O10 4 0.1633 0.0558 0.6285 1 O O11 4 0.2116 0.0217 0.2494 1 O O12 4 0.3257 0.7244 0.2806 1 O O13 4 0.3474 0.1222 0.1328 1 O O14 4 0.3679 0.0368 0.5195 1 O O15 4 0.4206 0.6465 0.4384 1 O O16 4 0.4399 0.6683 0.6476 1 O O17 4 0.4964 0.0005 0.6812 1 ]
ALEX_PBE
agm002907974
Hf(AlPt)2
data_[Hf2Al4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Al 1.6100 1.2500 0.6750 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.7672] _cell_length_b [3.7672] _cell_length_c [12.1620] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Hf(AlPt)2] _chemical_formula_sum '[Hf2 Al4 Pt4]' _cell_volume [172.6014] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 2 0.0000 0.0000 0.0000 1 Al Al1 4 0.0000 0.5000 0.2500 1 Pt Pt2 4 0.0000 0.0000 0.3910 1 ]
ALEX_PBE
agm006102735
Pa5As4P
data_[Pa10As8P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [9.0984] _cell_length_b [9.0984] _cell_length_c [5.7598] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Pa5As4P] _chemical_formula_sum '[Pa10 As8 P2]' _cell_volume [476.8012] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 8 0.0987 0.2917 0.0000 1 Pa Pa1 2 0.0000 0.0000 0.5000 1 As As2 8 0.0966 0.3022 0.5000 1 P P3 2 0.0000 0.0000 0.0000 1 ]
OQMD
455953
Ho2ReAs
data_[Ho8Re4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Re 1.9000 1.3500 0.7125 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9484] _cell_length_b [6.9484] _cell_length_c [6.9484] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ho2ReAs] _chemical_formula_sum '[Ho8 Re4 As4]' _cell_volume [335.4720] _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 8 0.2500 0.2500 0.2500 1 Re Re1 4 0.0000 0.0000 0.0000 1 As As2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005951888
Tb(CeOs)2
data_[Tb4Ce8Os8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ce 1.1200 1.8500 1.0800 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.1487] _cell_length_b [4.5245] _cell_length_c [9.8854] _cell_angle_alpha [90.0000] _cell_angle_beta [112.9750] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb(CeOs)2] _chemical_formula_sum '[Tb4 Ce8 Os8]' _cell_volume [459.0868] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.2125 0.5000 0.8643 1 Ce Ce1 4 0.0169 0.0000 0.2035 1 Ce Ce2 4 0.1704 0.0000 0.5782 1 Os Os3 4 0.0548 0.5000 0.3953 1 Os Os4 4 0.1125 0.5000 0.1128 1 ]
ALEX_SCAN
agm002328895
ScAl4Cu
data_[Sc4Al16Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.9348] _cell_length_b [14.9863] _cell_length_c [6.6410] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [ScAl4Cu] _chemical_formula_sum '[Sc4 Al16 Cu4]' _cell_volume [391.6105] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.3835 0.7500 1 Al Al1 8 0.0000 0.1821 0.5517 1 Al Al2 4 0.0000 0.0000 0.0000 1 Al Al3 4 0.0000 0.4279 0.2500 1 Cu Cu4 4 0.0000 0.2679 0.2500 1 ]
OQMD
1137954
YHfPd2
data_[Y4Hf4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Hf 1.3000 1.5500 0.8500 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6588] _cell_length_b [6.6588] _cell_length_c [6.6588] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YHfPd2] _chemical_formula_sum '[Y4 Hf4 Pd8]' _cell_volume [295.2466] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.0000 0.5000 1 Hf Hf1 4 0.2500 0.2500 0.7500 1 Pd Pd2 4 0.0000 0.0000 0.0000 1 Pd Pd3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm006056026
Ag5OF5
data_[Ag10O2F10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.9157] _cell_length_b [4.9737] _cell_length_c [6.7724] _cell_angle_alpha [90.0000] _cell_angle_beta [107.3378] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ag5OF5] _chemical_formula_sum '[Ag10 O2 F10]' _cell_volume [350.9782] _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 0.1428 0.0000 0.8276 1 Ag Ag1 4 0.1585 0.0000 0.3141 1 Ag Ag2 2 0.0000 0.5000 0.0000 1 O O3 2 0.0000 0.0000 0.0000 1 F F4 4 0.1742 0.5000 0.8688 1 F F5 4 0.2099 0.5000 0.3455 1 F F6 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003368855
Ag5B2F12
data_[Ag10B4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 B 2.0400 0.8500 0.4100 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.6377] _cell_length_b [7.1674] _cell_length_c [8.1088] _cell_angle_alpha [90.0000] _cell_angle_beta [111.3909] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ag5B2F12] _chemical_formula_sum '[Ag10 B4 F24]' _cell_volume [683.8916] _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 0.1325 0.5000 0.6323 1 Ag Ag1 4 0.2010 0.5000 0.3369 1 Ag Ag2 2 0.0000 0.0000 0.5000 1 B B3 4 0.0000 0.1607 0.0000 1 F F4 8 0.0986 0.2472 0.0343 1 F F5 8 0.1453 0.1986 0.6173 1 F F6 4 0.0142 0.0000 0.1396 1 F F7 4 0.0223 0.5000 0.2822 1 ]
ALEX_PBE
agm003637540
Hg2BiBr
data_[Hg8Bi4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Bi 2.0200 1.6000 1.0350 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [6.3447] _cell_length_b [6.3486] _cell_length_c [13.6235] _cell_angle_alpha [90.0000] _cell_angle_beta [117.3950] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [Hg2BiBr] _chemical_formula_sum '[Hg8 Bi4 Br4]' _cell_volume [487.2152] _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 [ Hg Hg0 4 0.1190 0.2459 0.6245 1 Hg Hg1 4 0.3753 0.2648 0.3751 1 Bi Bi2 4 0.3785 0.2395 0.8749 1 Br Br3 4 0.1253 0.2544 0.1253 1 ]
ALEX_PBE
agm003383284
Pr4Nd5Tm3
data_[Pr8Nd10Tm6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.4928] _cell_length_b [6.0148] _cell_length_c [9.5009] _cell_angle_alpha [90.0000] _cell_angle_beta [116.7408] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr4Nd5Tm3] _chemical_formula_sum '[Pr8 Nd10 Tm6]' _cell_volume [841.7002] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0833 0.0000 0.9427 1 Pr Pr1 4 0.2192 0.0000 0.3784 1 Nd Nd2 4 0.0737 0.5000 0.2041 1 Nd Nd3 4 0.1716 0.5000 0.8874 1 Nd Nd4 2 0.0000 0.0000 0.5000 1 Tm Tm5 4 0.2095 0.0000 0.7286 1 Tm Tm6 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004131830
CrFeHg2
data_[Cr2Fe2Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Fe 1.8300 1.4000 0.8525 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [2.9574] _cell_length_b [2.9854] _cell_length_c [15.9849] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [CrFeHg2] _chemical_formula_sum '[Cr2 Fe2 Hg4]' _cell_volume [141.1321] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 2 0.0000 0.0000 0.0384 1 Fe Fe1 2 0.5000 0.0000 0.4612 1 Hg Hg2 2 0.0000 0.0000 0.8376 1 Hg Hg3 2 0.5000 0.0000 0.6680 1 ]
ALEX_PBE
agm005596924
La(NdGe3)2
data_[La1Nd2Ge6] 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 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [7.7054] _cell_length_b [7.7054] _cell_length_c [4.1214] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [La(NdGe3)2] _chemical_formula_sum '[La1 Nd2 Ge6]' _cell_volume [211.9181] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.0000 1 Nd Nd1 2 0.3333 0.6667 0.0000 1 Ge Ge2 6 0.0000 0.3354 0.5000 1 ]
OQMD
1558997
Mn2BeAl3
data_[Mn2Be1Al3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Be 1.5700 1.0500 0.5900 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.9206] _cell_length_b [2.9206] _cell_length_c [8.6805] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Mn2BeAl3] _chemical_formula_sum '[Mn2 Be1 Al3]' _cell_volume [74.0431] _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 0.5045 1 Mn Mn1 1 0.5000 0.5000 0.9805 1 Be Be2 1 0.0000 0.0000 0.8530 1 Al Al3 1 0.0000 0.0000 0.1356 1 Al Al4 1 0.5000 0.5000 0.3483 1 Al Al5 1 0.5000 0.5000 0.6782 1 ]
ALEX_PBE
agm004072267
SrSi2Se
data_[Sr1Si2Se1] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8675] _cell_length_b [3.8675] _cell_length_c [6.2794] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrSi2Se] _chemical_formula_sum '[Sr1 Si2 Se1]' _cell_volume [93.9260] _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 Si Si1 2 0.5000 0.5000 0.3183 1 Se Se2 1 0.0000 0.0000 0.5000 1 ]
MP
mp-774681
Li5Mn2V5O12
data_[Li10Mn4V10O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [5.2985] _cell_length_b [9.0583] _cell_length_c [9.9790] _cell_angle_alpha [90.0000] _cell_angle_beta [99.9149] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [Li5Mn2V5O12] _chemical_formula_sum '[Li10 Mn4 V10 O24]' _cell_volume [471.7944] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2337 0.9195 0.2377 1 Li Li1 4 0.2456 0.5840 0.2384 1 Li Li2 2 0.0000 0.0819 0.0000 1 Mn Mn3 2 0.0000 0.2477 0.5000 1 Mn Mn4 2 0.0000 0.7539 0.0000 1 V V5 4 0.2429 0.2435 0.2411 1 V V6 2 0.0000 0.4229 0.0000 1 V V7 2 0.0000 0.5787 0.5000 1 V V8 2 0.0000 0.9173 0.5000 1 O O9 4 0.0954 0.7468 0.3786 1 O O10 4 0.1012 0.2606 0.8698 1 O O11 4 0.1294 0.5864 0.8721 1 O O12 4 0.1427 0.0779 0.3811 1 O O13 4 0.1485 0.4167 0.3828 1 O O14 4 0.1527 0.9134 0.8770 1 ]
ALEX_PBE
agm005486989
Zr4Pt3
data_[Zr4Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.4052] _cell_length_b [5.4052] _cell_length_c [5.2687] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Zr4Pt3] _chemical_formula_sum '[Zr4 Pt3]' _cell_volume [133.3080] _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 2 0.0000 0.0000 0.2509 1 Zr Zr1 2 0.3333 0.6667 0.5000 1 Pt Pt2 3 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004211930
LiZr2Se
data_[Li1Zr2Se1] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.3549] _cell_length_b [3.3549] _cell_length_c [7.0467] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [LiZr2Se] _chemical_formula_sum '[Li1 Zr2 Se1]' _cell_volume [79.3137] _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 0.5529 1 Zr Zr1 1 0.0000 0.0000 0.9681 1 Zr Zr2 1 0.5000 0.5000 0.2620 1 Se Se3 1 0.5000 0.5000 0.7169 1 ]
ALEX_PBE
agm004947061
Co2CuGeO6
data_[Co6Cu3Ge3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [4.9310] _cell_length_b [4.9310] _cell_length_c [13.3532] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [Co2CuGeO6] _chemical_formula_sum '[Co6 Cu3 Ge3 O18]' _cell_volume [281.1774] _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 [ Co Co0 3 0.0000 0.0000 0.4854 1 Co Co1 3 0.0000 0.0000 0.9866 1 Cu Cu2 3 0.0000 0.0000 0.1912 1 Ge Ge3 3 0.0000 0.0000 0.6847 1 O O4 9 0.0019 0.3141 0.0786 1 O O5 9 0.0193 0.7158 0.5848 1 ]
ALEX_PBE
agm003569540
La3Pr6Dy
data_[La12Pr24Dy4] 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 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [13.7005] _cell_length_b [16.5469] _cell_length_c [6.4364] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [La3Pr6Dy] _chemical_formula_sum '[La12 Pr24 Dy4]' _cell_volume [1459.1414] _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 0.2068 0.4285 0.0440 1 La La1 4 0.0000 0.1356 0.4087 1 Pr Pr2 8 0.1199 0.0598 0.9267 1 Pr Pr3 8 0.2247 0.2899 0.5959 1 Pr Pr4 4 0.0000 0.2420 0.8832 1 Pr Pr5 4 0.0000 0.4392 0.7705 1 Dy Dy6 4 0.0000 0.3467 0.3191 1 ]
ALEX_PBE
agm005141217
Er2Ga2Rh5Pb
data_[Er4Ga4Rh10Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ga 1.8100 1.3000 0.7600 Rh 2.2800 1.3500 0.7450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.8010] _cell_length_b [9.8010] _cell_length_c [3.6446] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Er2Ga2Rh5Pb] _chemical_formula_sum '[Er4 Ga4 Rh10 Pb2]' _cell_volume [350.1036] _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 [ Er Er0 4 0.1743 0.3257 0.0000 1 Ga Ga1 4 0.1222 0.6222 0.0000 1 Rh Rh2 8 0.0710 0.7897 0.5000 1 Rh Rh3 2 0.0000 0.5000 0.5000 1 Pb Pb4 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002906861
ZrTcPd2
data_[Zr4Tc4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Tc 1.9000 1.3500 0.7417 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [3.8792] _cell_length_b [3.8792] _cell_length_c [18.9137] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [ZrTcPd2] _chemical_formula_sum '[Zr4 Tc4 Pd8]' _cell_volume [284.6239] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.0000 0.5000 1 Tc Tc1 4 0.0000 0.0000 0.0000 1 Pd Pd2 8 0.2418 0.2500 0.1250 1 ]
ALEX_PBE
agm003449858
Ac(InSe2)2
data_[Ac1In2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 In 1.7800 1.5500 0.9400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-42m] _cell_length_a [6.1191] _cell_length_b [6.1191] _cell_length_c [6.9830] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [111] _chemical_formula_structural [Ac(InSe2)2] _chemical_formula_sum '[Ac1 In2 Se4]' _cell_volume [261.4681] _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 1 0.0000 0.0000 0.0000 1 In In1 2 0.0000 0.5000 0.5000 1 Se Se2 4 0.2719 0.2719 0.2690 1 ]
ALEX_PBE
agm004445594
CuPd
data_[Cu4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [4.9457] _cell_length_b [4.9457] _cell_length_c [5.0393] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [CuPd] _chemical_formula_sum '[Cu4 Pd4]' _cell_volume [123.2637] _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 [ Cu Cu0 4 0.1859 0.8141 0.0000 1 Pd Pd1 4 0.1919 0.8081 0.5000 1 ]
ALEX_PBE
agm005033168
SnSbTe3Au
data_[Sn2Sb2Te6Au2] 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 Te 2.1000 1.4000 1.2933 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.6039] _cell_length_b [4.3436] _cell_length_c [10.1180] _cell_angle_alpha [90.0000] _cell_angle_beta [100.2449] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [SnSbTe3Au] _chemical_formula_sum '[Sn2 Sb2 Te6 Au2]' _cell_volume [372.0961] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 2 0.3296 0.2500 0.1974 1 Sb Sb1 2 0.1636 0.7500 0.6386 1 Te Te2 2 0.0910 0.7500 0.3440 1 Te Te3 2 0.2223 0.7500 0.9712 1 Te Te4 2 0.4161 0.2500 0.6362 1 Au Au5 2 0.4281 0.2500 0.9119 1 ]
ALEX_PBE
agm004285948
Li2FePt
data_[Li2Fe1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.7953] _cell_length_b [4.3519] _cell_length_c [4.4399] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Li2FePt] _chemical_formula_sum '[Li2 Fe1 Pt1]' _cell_volume [54.0095] _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 0.5000 1 Li Li1 1 0.5000 0.0000 0.5000 1 Fe Fe2 1 0.0000 0.0000 0.0000 1 Pt Pt3 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm004765337
Cs2KCrO4
data_[Cs16K8Cr8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [6.3049] _cell_length_b [12.0401] _cell_length_c [24.8660] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [Cs2KCrO4] _chemical_formula_sum '[Cs16 K8 Cr8 O32]' _cell_volume [1887.6265] _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 [ Cs Cs0 16 0.0000 0.0000 0.1902 1 K K1 8 0.0000 0.0000 0.0000 1 Cr Cr2 8 0.0000 0.0000 0.5000 1 O O3 32 0.0848 0.1623 0.7137 1 ]
QE_TB
JQE-825762
VPb2
data_[V4Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0125] _cell_length_b [6.0125] _cell_length_c [6.0125] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [VPb2] _chemical_formula_sum '[V4 Pb8]' _cell_volume [217.3500] _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 [ V V0 4 0.0000 0.0000 0.0000 1 Pb Pb1 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm006040616
Y4AgSe3
data_[Y8Ag2Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ag 1.9300 1.6000 1.0867 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [8.4136] _cell_length_b [11.6830] _cell_length_c [4.0388] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Y4AgSe3] _chemical_formula_sum '[Y8 Ag2 Se6]' _cell_volume [397.0023] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.2516 0.5000 1 Y Y1 4 0.2473 0.5000 0.0000 1 Ag Ag2 2 0.0000 0.0000 0.5000 1 Se Se3 4 0.2500 0.2500 0.0000 1 Se Se4 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm001937137
Pm2SmY
data_[Pm6Sm3Y3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6286] _cell_length_b [3.6286] _cell_length_c [35.4203] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pm2SmY] _chemical_formula_sum '[Pm6 Sm3 Y3]' _cell_volume [403.8782] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 6 0.0000 0.0000 0.2494 1 Sm Sm1 3 0.0000 0.0000 0.0000 1 Y Y2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm001528001
ScGaSb2As
data_[Sc1Ga1Sb2As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ga 1.8100 1.3000 0.7600 Sb 2.0500 1.4500 0.8300 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5130] _cell_length_b [5.5130] _cell_length_c [4.9687] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScGaSb2As] _chemical_formula_sum '[Sc1 Ga1 Sb2 As1]' _cell_volume [151.0152] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.5000 1 Ga Ga1 1 0.5000 0.5000 0.5000 1 Sb Sb2 2 0.0000 0.5000 0.0000 1 As As3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004988559
Ca2AcPtRh
data_[Ca2Ac1Pt1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ac 1.1000 1.9500 1.2600 Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [5.1334] _cell_length_b [5.1334] _cell_length_c [6.0391] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Ca2AcPtRh] _chemical_formula_sum '[Ca2 Ac1 Pt1 Rh1]' _cell_volume [159.1429] _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 0.0000 0.5000 0.9241 1 Ac Ac1 1 0.0000 0.0000 0.4813 1 Rh Rh2 1 0.0000 0.0000 0.0346 1 Pt Pt3 1 0.5000 0.5000 0.6359 1 ]
ALEX_PBE
agm004880002
CaLa(PO4)2
data_[Ca1La1P2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 La 1.1000 1.9500 1.1720 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.2852] _cell_length_b [5.2852] _cell_length_c [7.4400] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [CaLa(PO4)2] _chemical_formula_sum '[Ca1 La1 P2 O8]' _cell_volume [179.9793] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.5000 1 La La1 1 0.0000 0.0000 0.0000 1 P P2 2 0.3333 0.6667 0.7967 1 O O3 6 0.1738 0.3475 0.7282 1 O O4 2 0.3333 0.6667 0.0045 1 ]
ALEX_PBE
agm003712078
PmAl3Pt
data_[Pm4Al12Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Al 1.6100 1.2500 0.6750 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.3844] _cell_length_b [4.2435] _cell_length_c [11.0335] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [PmAl3Pt] _chemical_formula_sum '[Pm4 Al12 Pt4]' _cell_volume [392.5640] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.1865 0.2500 0.0149 1 Al Al1 4 0.0611 0.2500 0.5846 1 Al Al2 4 0.1170 0.7500 0.7986 1 Al Al3 4 0.1416 0.7500 0.2194 1 Pt Pt4 4 0.0957 0.2500 0.3537 1 ]
ALEX_PBE
agm005581639
Na3Pa4O12
data_[Na6Pa8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pa 1.5000 1.8000 1.0400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Im-3] _cell_length_a [8.4343] _cell_length_b [8.4343] _cell_length_c [8.4343] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [204] _chemical_formula_structural [Na3Pa4O12] _chemical_formula_sum '[Na6 Pa8 O24]' _cell_volume [599.9873] _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 [ Na Na0 6 0.0000 0.0000 0.5000 1 Pa Pa1 8 0.2500 0.2500 0.2500 1 O O2 24 0.0000 0.2975 0.2071 1 ]
ALEX_SCAN
agm002348469
NdNi3Au2
data_[Nd1Ni3Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ni 1.9100 1.3500 0.7400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.1736] _cell_length_b [5.1736] _cell_length_c [4.1740] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [NdNi3Au2] _chemical_formula_sum '[Nd1 Ni3 Au2]' _cell_volume [96.7522] _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 0.0000 1 Ni Ni1 3 0.0000 0.5000 0.5000 1 Au Au2 2 0.3333 0.6667 0.0000 1 ]
ALEX_SCAN
agm002252628
Pu2AlRu2
data_[Pu4Al2Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Al 1.6100 1.2500 0.6750 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.2840] _cell_length_b [5.7238] _cell_length_c [7.5040] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Pu2AlRu2] _chemical_formula_sum '[Pu4 Al2 Ru4]' _cell_volume [184.0014] _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 [ Pu Pu0 4 0.0000 0.5000 0.1966 1 Al Al1 2 0.0000 0.0000 0.0000 1 Ru Ru2 4 0.0000 0.2471 0.5000 1 ]
ALEX_PBE
agm004178957
TcHg2Mo
data_[Tc1Hg2Mo1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Hg 2.0000 1.5000 1.2450 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7943] _cell_length_b [4.7943] _cell_length_c [3.0740] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TcHg2Mo] _chemical_formula_sum '[Tc1 Hg2 Mo1]' _cell_volume [70.6572] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 1 0.0000 0.0000 0.5000 1 Hg Hg1 2 0.0000 0.5000 0.0000 1 Mo Mo2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003756887
Ho4InN
data_[Ho16In4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 In 1.7800 1.5500 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [15.4508] _cell_length_b [5.7240] _cell_length_c [6.9500] _cell_angle_alpha [90.0000] _cell_angle_beta [106.7738] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Ho4InN] _chemical_formula_sum '[Ho16 In4 N4]' _cell_volume [588.5105] _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 8 0.1112 0.4586 0.4265 1 Ho Ho1 8 0.1929 0.0263 0.1931 1 In In2 4 0.0000 0.0423 0.7500 1 N N3 4 0.2500 0.2500 0.5000 1 ]
MP
mp-4425
Ta2Pt3Se8
data_[Ta4Pt6Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Pt 2.2800 1.3500 0.8050 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [11.2090] _cell_length_b [15.4441] _cell_length_c [3.6176] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [Ta2Pt3Se8] _chemical_formula_sum '[Ta4 Pt6 Se16]' _cell_volume [626.2511] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.1946 0.1262 0.5000 1 Pt Pt1 4 0.1510 0.7245 0.0000 1 Pt Pt2 2 0.0000 0.0000 0.0000 1 Se Se3 4 0.0262 0.1586 0.0000 1 Se Se4 4 0.0740 0.6279 0.5000 1 Se Se5 4 0.2203 0.0028 0.0000 1 Se Se6 4 0.2270 0.2924 0.5000 1 ]
ALEX_SCAN
agm002324785
La2ZnPb
data_[La8Zn4Pb4] 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 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.6638] _cell_length_b [7.6638] _cell_length_c [7.6638] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [La2ZnPb] _chemical_formula_sum '[La8 Zn4 Pb4]' _cell_volume [450.1234] _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 0.2500 0.2500 0.2500 1 Zn Zn1 4 0.0000 0.0000 0.5000 1 Pb Pb2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006019822
TaMn3Be8
data_[Ta1Mn3Be8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Mn 1.5500 1.4000 0.6483 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.2740] _cell_length_b [4.2740] _cell_length_c [7.0178] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [TaMn3Be8] _chemical_formula_sum '[Ta1 Mn3 Be8]' _cell_volume [111.0176] _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 0.0000 0.0000 0.5612 1 Mn Mn1 1 0.0000 0.0000 0.9379 1 Mn Mn2 1 0.6667 0.3333 0.0648 1 Mn Mn3 1 0.6667 0.3333 0.4315 1 Be Be4 3 0.1643 0.3286 0.2416 1 Be Be5 3 0.5029 0.0058 0.7613 1 Be Be6 1 0.3333 0.6667 0.0026 1 Be Be7 1 0.3333 0.6667 0.4935 1 ]
MP
mp-19220
CaSi2NiO6
data_[Ca4Si8Ni4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.8667] _cell_length_b [8.9933] _cell_length_c [5.2950] _cell_angle_alpha [90.0000] _cell_angle_beta [106.1027] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [CaSi2NiO6] _chemical_formula_sum '[Ca4 Si8 Ni4 O24]' _cell_volume [451.4185] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.2970 0.7500 1 Si Si1 8 0.2130 0.4070 0.2726 1 Ni Ni2 4 0.0000 0.0914 0.2500 1 O O3 8 0.1158 0.0872 0.6422 1 O O4 8 0.1386 0.2500 0.1794 1 O O5 8 0.1491 0.4814 0.5070 1 ]
OQMD
1273818
Co4Se3O4
data_[Co8Se6O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [7.5491] _cell_length_b [3.3979] _cell_length_c [12.3729] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Co4Se3O4] _chemical_formula_sum '[Co8 Se6 O8]' _cell_volume [317.3741] _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 4 0.2540 0.0000 0.6647 1 Co Co1 2 0.0000 0.0000 0.0488 1 Co Co2 2 0.5000 0.0000 0.0309 1 Se Se3 4 0.3079 0.0000 0.3179 1 Se Se4 2 0.0000 0.0000 0.3870 1 O O5 4 0.2417 0.0000 0.0506 1 O O6 2 0.0000 0.0000 0.6500 1 O O7 2 0.5000 0.0000 0.6157 1 ]
ALEX_PBE
agm004150411
HgOsBr2
data_[Hg2Os2Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Os 2.2000 1.3000 0.6730 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.9340] _cell_length_b [3.9340] _cell_length_c [13.2323] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [HgOsBr2] _chemical_formula_sum '[Hg2 Os2 Br4]' _cell_volume [204.7915] _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 0.5000 1 Os Os1 2 0.0000 0.5000 0.2500 1 Br Br2 2 0.0000 0.0000 0.0000 1 Br Br3 2 0.0000 0.5000 0.7500 1 ]
ALEX_SCAN
agm002261035
CaSn3Ru2
data_[Ca4Sn12Ru8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sn 1.9600 1.4500 0.8300 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [9.6916] _cell_length_b [8.5077] _cell_length_c [5.9444] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CaSn3Ru2] _chemical_formula_sum '[Ca4 Sn12 Ru8]' _cell_volume [490.1348] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.3978 0.7500 1 Sn Sn1 8 0.1692 0.2707 0.2500 1 Sn Sn2 4 0.0000 0.0388 0.7500 1 Ru Ru3 8 0.2198 0.0000 0.0000 1 ]
OQMD
1505860
TbGa2CuNi
data_[Tb2Ga4Cu2Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.0936] _cell_length_b [4.0936] _cell_length_c [10.0646] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [TbGa2CuNi] _chemical_formula_sum '[Tb2 Ga4 Cu2 Ni2]' _cell_volume [168.6559] _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 0.5000 0.7584 1 Ga Ga1 2 0.0000 0.0000 0.5000 1 Ga Ga2 2 0.0000 0.5000 0.1224 1 Cu Cu3 2 0.0000 0.5000 0.3602 1 Ni Ni4 2 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm004312994
YTaBe
data_[Y1Ta1Be1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ta 1.5000 1.4500 0.8200 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.1469] _cell_length_b [3.1469] _cell_length_c [6.5005] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [YTaBe] _chemical_formula_sum '[Y1 Ta1 Be1]' _cell_volume [55.7491] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.3122 1 Ta Ta1 1 0.6667 0.3333 0.7089 1 Be Be2 1 0.3333 0.6667 0.9789 1 ]
ALEX_PBE
agm005936206
K2BaPt9
data_[K6Ba3Pt27] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ba 0.8900 2.1500 1.4900 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.5964] _cell_length_b [5.5964] _cell_length_c [26.6186] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [K2BaPt9] _chemical_formula_sum '[K6 Ba3 Pt27]' _cell_volume [721.9913] _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 0.1437 1 Ba Ba1 3 0.0000 0.0000 0.0000 1 Pt Pt2 18 0.0013 0.5006 0.0816 1 Pt Pt3 6 0.0000 0.0000 0.3317 1 Pt Pt4 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm001945899
Nd2HPd
data_[Nd6H3Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3901] _cell_length_b [3.3901] _cell_length_c [25.8389] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Nd2HPd] _chemical_formula_sum '[Nd6 H3 Pd3]' _cell_volume [257.1730] _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 [ Nd Nd0 6 0.0000 0.0000 0.1046 1 H H1 3 -0.0000 -0.0000 0.5000 1 Pd Pd2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005487407
Ta4Se3
data_[Ta8Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.3387] _cell_length_b [3.3387] _cell_length_c [23.4801] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ta4Se3] _chemical_formula_sum '[Ta8 Se6]' _cell_volume [261.7235] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.0000 0.0000 0.1404 1 Ta Ta1 4 0.0000 0.0000 0.4357 1 Se Se2 4 0.0000 0.0000 0.3068 1 Se Se3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005930436
Ac(LaHo4)3
data_[Ac1La3Ho12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 La 1.1000 1.9500 1.1720 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0919] _cell_length_b [5.0919] _cell_length_c [20.3546] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ac(LaHo4)3] _chemical_formula_sum '[Ac1 La3 Ho12]' _cell_volume [527.7355] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.2515 1 Ac Ac1 1 0.0000 0.0000 0.0000 1 La La2 1 0.0000 0.0000 0.5000 1 Ho Ho3 4 0.0000 0.5000 0.1281 1 Ho Ho4 4 0.0000 0.5000 0.3759 1 Ho Ho5 2 0.5000 0.5000 0.2518 1 Ho Ho6 1 0.5000 0.5000 0.0000 1 Ho Ho7 1 0.5000 0.5000 0.5000 1 ]
ALEX_SCAN
agm003871203
CoTcIr2
data_[Co2Tc2Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Tc 1.9000 1.3500 0.7417 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.7169] _cell_length_b [3.7169] _cell_length_c [7.5584] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [CoTcIr2] _chemical_formula_sum '[Co2 Tc2 Ir4]' _cell_volume [104.4234] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 2 0.0000 0.0000 0.0000 1 Tc Tc1 2 0.0000 0.5000 0.7500 1 Ir Ir2 2 0.0000 0.0000 0.5000 1 Ir Ir3 2 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm001361068
LiMgTlGa
data_[Li4Mg4Tl4Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9426] _cell_length_b [6.9426] _cell_length_c [6.9426] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiMgTlGa] _chemical_formula_sum '[Li4 Mg4 Tl4 Ga4]' _cell_volume [334.6319] _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 0.2500 0.2500 0.2500 1 Mg Mg1 4 0.2500 0.2500 0.7500 1 Tl Tl2 4 0.0000 0.0000 0.0000 1 Ga Ga3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001445091
YTiNbSb2
data_[Y1Ti1Nb1Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ti 1.5400 1.4000 0.8517 Nb 1.6000 1.4500 0.8200 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4232] _cell_length_b [5.4232] _cell_length_c [4.6258] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YTiNbSb2] _chemical_formula_sum '[Y1 Ti1 Nb1 Sb2]' _cell_volume [136.0500] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.5000 1 Ti Ti1 1 0.5000 0.5000 0.5000 1 Nb Nb2 1 0.5000 0.5000 0.0000 1 Sb Sb3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001353240
TbLuAgRh
data_[Tb4Lu4Ag4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Lu 1.2700 1.7500 1.0010 Ag 1.9300 1.6000 1.0867 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9987] _cell_length_b [6.9987] _cell_length_c [6.9987] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbLuAgRh] _chemical_formula_sum '[Tb4 Lu4 Ag4 Rh4]' _cell_volume [342.8048] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.5000 1 Lu Lu1 4 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.2500 0.2500 0.7500 1 Rh Rh3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003993727
Tc2TeOs
data_[Tc4Te2Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Te 2.1000 1.4000 1.2933 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.3140] _cell_length_b [3.0017] _cell_length_c [4.7343] _cell_angle_alpha [90.0000] _cell_angle_beta [96.1049] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tc2TeOs] _chemical_formula_sum '[Tc4 Te2 Os2]' _cell_volume [131.6075] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 4 0.2302 0.5000 0.7175 1 Te Te1 2 0.0000 0.5000 0.0000 1 Os Os2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005573036
La3Pm2Ir3
data_[La12Pm8Ir12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pm 1.1300 1.8500 1.1100 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [13.2441] _cell_length_b [5.7121] _cell_length_c [14.0464] _cell_angle_alpha [90.0000] _cell_angle_beta [90.5497] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [La3Pm2Ir3] _chemical_formula_sum '[La12 Pm8 Ir12]' _cell_volume [1062.5828] _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 2 0.0500 0.0000 0.6169 1 La La1 2 0.0508 0.0000 0.8823 1 La La2 2 0.1660 0.5000 0.4283 1 La La3 2 0.2492 0.5000 0.7515 1 La La4 2 0.2520 0.0000 0.2502 1 La La5 2 0.4507 0.5000 0.1207 1 Pm Pm6 2 0.1751 0.5000 0.0636 1 Pm Pm7 2 0.3248 0.0000 0.5664 1 Pm Pm8 2 0.3255 0.0000 0.9336 1 Pm Pm9 2 0.4413 0.5000 0.3856 1 Ir Ir10 2 0.1478 0.0000 0.4388 1 Ir Ir11 2 0.1499 0.0000 0.0591 1 Ir Ir12 2 0.2114 0.0000 0.7502 1 Ir Ir13 2 0.2861 0.5000 0.2461 1 Ir Ir14 2 0.3476 0.5000 0.5614 1 Ir Ir15 2 0.3520 0.5000 0.9410 1 ]
ALEX_PBE
agm003607638
CsRbGe
data_[Cs4Rb4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Rb 0.8200 2.3500 1.6600 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.3928] _cell_length_b [22.5693] _cell_length_c [4.2239] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CsRbGe] _chemical_formula_sum '[Cs4 Rb4 Ge4]' _cell_volume [609.4222] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.4234 0.7500 1 Rb Rb1 4 0.0000 0.1768 0.2500 1 Ge Ge2 4 0.0000 0.0319 0.7500 1 ]
ALEX_SCAN
agm001513843
Cs2RbFeI
data_[Cs2Rb1Fe1I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Rb 0.8200 2.3500 1.6600 Fe 1.8300 1.4000 0.8525 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [7.4731] _cell_length_b [7.4731] _cell_length_c [4.9888] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cs2RbFeI] _chemical_formula_sum '[Cs2 Rb1 Fe1 I1]' _cell_volume [278.6102] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.0000 0.5000 0.0000 1 Rb Rb1 1 0.5000 0.5000 0.5000 1 Fe Fe2 1 0.0000 0.0000 0.5000 1 I I3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004903331
PuTa2NbO8
data_[Pu2Ta4Nb2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Ta 1.5000 1.4500 0.8200 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.9872] _cell_length_b [6.9808] _cell_length_c [6.3899] _cell_angle_alpha [90.0000] _cell_angle_beta [90.3978] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [PuTa2NbO8] _chemical_formula_sum '[Pu2 Ta4 Nb2 O16]' _cell_volume [311.6704] _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 [ Pu Pu0 2 0.0000 0.0000 0.5000 1 Ta Ta1 4 0.0226 0.5000 0.7574 1 Nb Nb2 2 0.0000 0.0000 0.0000 1 O O3 8 0.0148 0.2157 0.7761 1 O O4 4 0.1761 0.5000 0.4906 1 O O5 4 0.1950 0.5000 0.0227 1 ]
ALEX_PBE
agm004411414
InAg2Hg
data_[In2Ag4Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.3676] _cell_length_b [5.2207] _cell_length_c [9.5672] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [InAg2Hg] _chemical_formula_sum '[In2 Ag4 Hg2]' _cell_volume [168.2038] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 2 0.0000 0.5000 0.0000 1 Ag Ag1 4 0.0000 0.0000 0.2512 1 Hg Hg2 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004597761
Nd6Co2BrCl3
data_[Nd12Co4Br2Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Co 1.8800 1.3500 0.7683 Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.5471] _cell_length_b [3.9803] _cell_length_c [8.7367] _cell_angle_alpha [90.0000] _cell_angle_beta [100.3279] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd6Co2BrCl3] _chemical_formula_sum '[Nd12 Co4 Br2 Cl6]' _cell_volume [634.5239] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0264 0.0000 0.2756 1 Nd Nd1 4 0.1752 0.5000 0.5530 1 Nd Nd2 4 0.1840 0.5000 0.1262 1 Co Co3 4 0.1715 0.0000 0.3274 1 Br Br4 2 0.0000 0.5000 0.0000 1 Cl Cl5 4 0.1444 0.0000 0.8195 1 Cl Cl6 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm003469901
Li5Sn2Hg
data_[Li10Sn4Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.6412] _cell_length_b [4.6412] _cell_length_c [14.0498] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Li5Sn2Hg] _chemical_formula_sum '[Li10 Sn4 Hg2]' _cell_volume [302.6384] _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 8 0.0000 0.5000 0.1217 1 Li Li1 2 0.0000 0.0000 0.5000 1 Sn Sn2 4 0.0000 0.0000 0.2552 1 Hg Hg3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001606836
CsKBa2Zn
data_[Cs1K1Ba2Zn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 Ba 0.8900 2.1500 1.4900 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.6773] _cell_length_b [6.6773] _cell_length_c [7.2460] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsKBa2Zn] _chemical_formula_sum '[Cs1 K1 Ba2 Zn1]' _cell_volume [323.0707] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.5000 0.5000 0.5000 1 K K1 1 0.0000 0.0000 0.5000 1 Ba Ba2 2 0.0000 0.5000 0.0000 1 Zn Zn3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004794010
SrLi2Cd4Ag
data_[Sr3Li6Cd12Ag3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.7123] _cell_length_b [4.7123] _cell_length_c [29.7828] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SrLi2Cd4Ag] _chemical_formula_sum '[Sr3 Li6 Cd12 Ag3]' _cell_volume [572.7408] _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 [ Sr Sr0 3 0.0000 0.0000 0.0000 1 Li Li1 6 0.0000 0.0000 0.2300 1 Cd Cd2 6 0.0000 0.0000 0.1298 1 Cd Cd3 6 0.0000 0.0000 0.4035 1 Ag Ag4 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm003454163
Th2TlTe4
data_[Th8Tl4Te16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Tl 1.6200 1.9000 1.3325 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.5250] _cell_length_b [14.9901] _cell_length_c [15.5721] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Th2TlTe4] _chemical_formula_sum '[Th8 Tl4 Te16]' _cell_volume [1056.2501] _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 [ Th Th0 8 0.0000 0.3683 0.0628 1 Tl Tl1 4 0.0000 0.1009 0.2500 1 Te Te2 8 0.0000 0.2692 0.6162 1 Te Te3 4 0.0000 0.0000 0.0000 1 Te Te4 4 0.0000 0.4340 0.2500 1 ]
ALEX_SCAN
agm004003427
TlIr2Os
data_[Tl2Ir4Os2] 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 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [2.7744] _cell_length_b [4.8777] _cell_length_c [9.5552] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [TlIr2Os] _chemical_formula_sum '[Tl2 Ir4 Os2]' _cell_volume [129.3059] _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 0.0000 0.5000 0.7515 1 Ir Ir1 2 0.0000 0.0000 0.0144 1 Os Os2 2 0.0000 0.0000 0.4823 1 Ir Ir3 2 0.0000 0.5000 0.2518 1 ]
ALEX_PBE
agm003765954
Hf6CoCu
data_[Hf12Co2Cu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Co 1.8800 1.3500 0.7683 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.9755] _cell_length_b [10.3843] _cell_length_c [5.9375] _cell_angle_alpha [90.0000] _cell_angle_beta [116.1188] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Hf6CoCu] _chemical_formula_sum '[Hf12 Co2 Cu2]' _cell_volume [330.8098] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 8 0.2396 0.6971 0.2480 1 Hf Hf1 4 0.2438 0.5000 0.7554 1 Co Co2 2 0.0000 0.5000 0.0000 1 Cu Cu3 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001329032
LaHoCdPd
data_[La4Ho4Cd4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ho 1.2300 1.7500 1.0410 Cd 1.6900 1.5500 1.0900 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4284] _cell_length_b [7.4284] _cell_length_c [7.4284] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaHoCdPd] _chemical_formula_sum '[La4 Ho4 Cd4 Pd4]' _cell_volume [409.9065] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.5000 1 Ho Ho1 4 0.0000 0.0000 0.0000 1 Cd Cd2 4 0.2500 0.2500 0.2500 1 Pd Pd3 4 0.2500 0.2500 0.7500 1 ]
JARVIS-DFT
JVASP-70473
Be2CoBr
data_[Be4Co2Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Co 1.8800 1.3500 0.7683 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.2223] _cell_length_b [3.2223] _cell_length_c [10.6030] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [Be2CoBr] _chemical_formula_sum '[Be4 Co2 Br2]' _cell_volume [110.0909] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.0000 0.0000 0.0000 1 Be Be1 2 0.0000 0.5000 0.7500 1 Co Co2 2 0.0000 0.5000 0.2500 1 Br Br3 2 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002182705
Zn(FeS2)2
data_[Zn2Fe4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Fe 1.8300 1.4000 0.8525 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [4.9901] _cell_length_b [4.9901] _cell_length_c [9.6730] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [Zn(FeS2)2] _chemical_formula_sum '[Zn2 Fe4 S8]' _cell_volume [240.8686] _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 0.0000 0.0000 0.0000 1 Fe Fe1 4 0.0000 0.5000 0.2500 1 S S2 8 0.2286 0.2286 0.3664 1 ]
ALEX_PBE
agm003053787
CaCdPb
data_[Ca2Cd2Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cd 1.6900 1.5500 1.0900 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [6.0805] _cell_length_b [3.5058] _cell_length_c [8.1371] _cell_angle_alpha [90.0000] _cell_angle_beta [92.2276] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [CaCdPb] _chemical_formula_sum '[Ca2 Cd2 Pb2]' _cell_volume [173.3253] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.2640 0.5000 0.0172 1 Ca Ca1 1 0.8621 0.5000 0.6431 1 Cd Cd2 1 0.3635 0.0000 0.6745 1 Cd Cd3 1 0.5694 0.0000 0.3446 1 Pb Pb4 1 0.0709 0.0000 0.3329 1 Pb Pb5 1 0.7493 0.0000 0.9838 1 ]
OQMD
1099295
CrAsRhO
data_[Cr2As2Rh2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 As 2.1800 1.1500 0.6600 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [4.1412] _cell_length_b [5.2233] _cell_length_c [5.4970] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [CrAsRhO] _chemical_formula_sum '[Cr2 As2 Rh2 O2]' _cell_volume [118.9048] _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 [ Cr Cr0 2 0.5000 0.0200 0.6115 1 As As1 2 0.0000 0.2148 0.3563 1 Rh Rh2 2 0.0000 0.3313 0.9070 1 O O3 2 0.5000 0.2708 0.8792 1 ]
ALEX_PBE
agm001614585
TiNb2InN
data_[Ti1Nb2In1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Nb 1.6000 1.4500 0.8200 In 1.7800 1.5500 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4370] _cell_length_b [4.4370] _cell_length_c [4.0072] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TiNb2InN] _chemical_formula_sum '[Ti1 Nb2 In1 N1]' _cell_volume [78.8879] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.0000 0.0000 0.5000 1 Nb Nb1 2 0.0000 0.5000 0.0000 1 In In2 1 0.5000 0.5000 0.5000 1 N N3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005859851
Ac2Pm7Dy
data_[Ac4Pm14Dy2] 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 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [12.2774] _cell_length_b [17.4692] _cell_length_c [3.6236] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ac2Pm7Dy] _chemical_formula_sum '[Ac4 Pm14 Dy2]' _cell_volume [777.1721] _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 0.0000 0.1754 0.5000 1 Pm Pm1 8 0.2411 0.3855 0.5000 1 Pm Pm2 4 0.0000 0.3380 0.0000 1 Pm Pm3 2 0.0000 0.5000 0.5000 1 Dy Dy4 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005060335
ZnSnPdO4
data_[Zn4Sn4Pd4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [5.9296] _cell_length_b [6.2030] _cell_length_c [9.8671] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [ZnSnPdO4] _chemical_formula_sum '[Zn4 Sn4 Pd4 O16]' _cell_volume [362.9258] _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 [ Zn Zn0 4 0.0000 0.2500 0.3443 1 Sn Sn1 4 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.2500 0.2500 0.7500 1 O O3 8 0.0000 0.0231 0.7809 1 O O4 8 0.2334 0.2500 0.0303 1 ]