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alldb_clean

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759
8.78k
ALEX_PBE
agm006079062
K(Tl2Pb)4
data_[K2Tl16Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tl 1.6200 1.9000 1.3325 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [11.4232] _cell_length_b [11.4232] _cell_length_c [6.6524] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [K(Tl2Pb)4] _chemical_formula_sum '[K2 Tl16 Pb8]' _cell_volume [868.0685] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.0000 1 Tl Tl1 8 0.0000 0.2117 0.5000 1 Tl Tl2 8 0.0000 0.3547 0.0000 1 Pb Pb3 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005074559
MgTcGeO6
data_[Mg2Tc2Ge2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Tc 1.9000 1.3500 0.7417 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.0265] _cell_length_b [5.0265] _cell_length_c [9.0803] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [MgTcGeO6] _chemical_formula_sum '[Mg2 Tc2 Ge2 O12]' _cell_volume [198.6856] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.0000 0.0000 1 Tc Tc1 2 0.3333 0.6667 0.2500 1 Ge Ge2 2 0.3333 0.6667 0.7500 1 O O3 12 0.0030 0.3563 0.6356 1 ]
ALEX_PBE
agm003675458
Ce6Te5Br
data_[Ce12Te10Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Te 2.1000 1.4000 1.2933 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.6245] _cell_length_b [13.4729] _cell_length_c [7.7379] _cell_angle_alpha [90.0000] _cell_angle_beta [110.0912] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ce6Te5Br] _chemical_formula_sum '[Ce12 Te10 Br2]' _cell_volume [746.4971] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 8 0.2445 0.8355 0.2445 1 Ce Ce1 4 0.2437 0.0000 0.7482 1 Te Te2 4 0.0000 0.1710 0.5000 1 Te Te3 4 0.0000 0.3351 0.0000 1 Te Te4 2 0.0000 0.5000 0.5000 1 Br Br5 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004453029
TiRh
data_[Ti6Rh6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [6.8612] _cell_length_b [6.8612] _cell_length_c [6.8612] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [TiRh] _chemical_formula_sum '[Ti6 Rh6]' _cell_volume [322.9950] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 6 0.0000 0.2500 0.5000 1 Rh Rh1 6 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm001627237
Sr2AgHPd
data_[Sr2Ag1H1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ag 1.9300 1.6000 1.0867 H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3123] _cell_length_b [5.3123] _cell_length_c [3.9880] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sr2AgHPd] _chemical_formula_sum '[Sr2 Ag1 H1 Pd1]' _cell_volume [112.5452] _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 2 0.0000 0.5000 0.0000 1 Ag Ag1 1 0.0000 0.0000 0.5000 1 H H2 1 0.0000 0.0000 0.0000 1 Pd Pd3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005082892
SrPuInO6
data_[Sr2Pu2In2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pu 1.2800 1.7500 0.9675 In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.5679] _cell_length_b [5.5679] _cell_length_c [10.8142] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [SrPuInO6] _chemical_formula_sum '[Sr2 Pu2 In2 O12]' _cell_volume [290.3384] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1 Pu Pu1 2 0.3333 0.6667 0.7500 1 In In2 2 0.3333 0.6667 0.2500 1 O O3 12 0.0243 0.3746 0.6446 1 ]
ALEX_PBE
agm002979377
Nb2GaSe2
data_[Nb4Ga2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ga 1.8100 1.3000 0.7600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.4018] _cell_length_b [7.4018] _cell_length_c [3.3336] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Nb2GaSe2] _chemical_formula_sum '[Nb4 Ga2 Se4]' _cell_volume [182.6371] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 4 0.1514 0.3486 0.0000 1 Ga Ga1 2 0.0000 0.0000 0.0000 1 Se Se2 4 0.1419 0.6419 0.5000 1 ]
ALEX_PBE
agm003684684
Cs(NbSe2)6
data_[Cs3Nb18Se36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Nb 1.6000 1.4500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [12.6681] _cell_length_b [12.6681] _cell_length_c [9.6337] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Cs(NbSe2)6] _chemical_formula_sum '[Cs3 Nb18 Se36]' _cell_volume [1338.8974] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 3 0.0000 0.0000 0.0000 1 Nb Nb1 18 0.0751 0.5376 0.2810 1 Se Se2 18 0.0000 0.3763 0.5000 1 Se Se3 18 0.0931 0.1862 0.3540 1 ]
ALEX_PBE
agm005023180
LaFeTcP2
data_[La2Fe2Tc2P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Fe 1.8300 1.4000 0.8525 Tc 1.9000 1.3500 0.7417 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.0066] _cell_length_b [4.0066] _cell_length_c [10.6344] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [LaFeTcP2] _chemical_formula_sum '[La2 Fe2 Tc2 P4]' _cell_volume [170.7096] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.0000 1 Fe Fe1 2 0.0000 0.5000 0.2500 1 Tc Tc2 2 0.0000 0.5000 0.7500 1 P P3 4 0.0000 0.0000 0.3546 1 ]
ALEX_PBE
agm006067099
Ac4IrCl5
data_[Ac8Ir2Cl10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ir 2.2000 1.3500 0.7650 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.7931] _cell_length_b [4.3390] _cell_length_c [9.0185] _cell_angle_alpha [90.0000] _cell_angle_beta [93.7154] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac4IrCl5] _chemical_formula_sum '[Ac8 Ir2 Cl10]' _cell_volume [772.8928] _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 0.0067 0.0000 0.7265 1 Ac Ac1 4 0.1504 0.5000 0.4999 1 Ir Ir2 2 0.0000 0.5000 0.5000 1 Cl Cl3 4 0.1504 0.0000 0.2679 1 Cl Cl4 4 0.1635 0.0000 0.7327 1 Cl Cl5 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004082091
Ni3Cl
data_[Ni6Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.7599] _cell_length_b [4.2673] _cell_length_c [8.3791] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ni3Cl] _chemical_formula_sum '[Ni6 Cl2]' _cell_volume [98.6844] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 4 0.0000 0.5000 0.2621 1 Ni Ni1 2 0.0000 0.0000 0.5000 1 Cl Cl2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003716081
HoGaCu3
data_[Ho2Ga2Cu6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.6002] _cell_length_b [7.3114] _cell_length_c [4.5144] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [HoGaCu3] _chemical_formula_sum '[Ho2 Ga2 Cu6]' _cell_volume [184.8461] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.0000 0.5000 0.0000 1 Ga Ga1 2 0.0000 0.0000 0.5000 1 Cu Cu2 4 0.2500 0.2500 0.5000 1 Cu Cu3 2 0.0000 0.0000 0.0000 1 ]
QE_TB
JQE-185886
BeVBi
data_[Be1V1Bi1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 V 1.6300 1.3500 0.7775 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [2.7759] _cell_length_b [2.7759] _cell_length_c [5.8403] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [BeVBi] _chemical_formula_sum '[Be1 V1 Bi1]' _cell_volume [38.9745] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.0000 0.0000 0.9582 1 V V1 1 0.6667 0.3333 0.6980 1 Bi Bi2 1 0.3333 0.6667 0.3438 1 ]
ALEX_PBE
agm005172875
SmMgP2Rh5
data_[Sm1Mg1P2Rh5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Mg 1.3100 1.5000 0.8600 P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1394] _cell_length_b [4.1394] _cell_length_c [9.4479] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SmMgP2Rh5] _chemical_formula_sum '[Sm1 Mg1 P2 Rh5]' _cell_volume [161.8871] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 1 0.0000 0.0000 0.5000 1 Mg Mg1 1 0.0000 0.0000 0.0000 1 P P2 2 0.5000 0.5000 0.2623 1 Rh Rh3 4 0.0000 0.5000 0.1686 1 Rh Rh4 1 0.5000 0.5000 0.5000 1 ]
OQMD
1435901
YbCd2
data_[Yb1Cd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [4.8872] _cell_length_b [4.8872] _cell_length_c [3.6072] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [YbCd2] _chemical_formula_sum '[Yb1 Cd2]' _cell_volume [74.6129] _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 [ Yb Yb0 1 0.0000 0.0000 0.0000 1 Cd Cd1 2 0.3333 0.6667 0.5000 1 ]
ALEX_PBE
agm006127963
AcDy4Sb5
data_[Ac2Dy8Sb10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Dy 1.2200 1.7500 1.1310 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.4638] _cell_length_b [6.3520] _cell_length_c [22.3350] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [AcDy4Sb5] _chemical_formula_sum '[Ac2 Dy8 Sb10]' _cell_volume [633.2898] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.0000 0.0000 1 Dy Dy1 4 0.0000 0.0000 0.2045 1 Dy Dy2 4 0.0000 0.0000 0.3988 1 Sb Sb3 4 0.0000 0.5000 0.1986 1 Sb Sb4 4 0.0000 0.5000 0.3910 1 Sb Sb5 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003650464
Dy4Ho5In
data_[Dy8Ho10In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [10.5486] _cell_length_b [10.5486] _cell_length_c [5.7647] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [Dy4Ho5In] _chemical_formula_sum '[Dy8 Ho10 In2]' _cell_volume [641.4615] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 8 0.0000 0.3153 0.4581 1 Ho Ho1 8 0.1856 0.1856 0.9555 1 Ho Ho2 2 0.0000 0.0000 0.6692 1 In In3 2 0.0000 0.0000 0.1865 1 ]
ALEX_PBE
agm001966837
Pa2TcMo
data_[Pa6Tc3Mo3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Tc 1.9000 1.3500 0.7417 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3684] _cell_length_b [3.3684] _cell_length_c [25.8081] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pa2TcMo] _chemical_formula_sum '[Pa6 Tc3 Mo3]' _cell_volume [253.5942] _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 [ Pa Pa0 6 0.0000 0.0000 0.2488 1 Tc Tc1 3 -0.0000 -0.0000 0.5000 1 Mo Mo2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002997962
Ba2Hf2Mo
data_[Ba4Hf4Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Hf 1.3000 1.5500 0.8500 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.0269] _cell_length_b [7.0269] _cell_length_c [6.3201] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ba2Hf2Mo] _chemical_formula_sum '[Ba4 Hf4 Mo2]' _cell_volume [312.0715] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.1753 0.6753 0.5000 1 Hf Hf1 4 0.1672 0.3328 0.0000 1 Mo Mo2 2 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm001695802
TlHNF2
data_[Tl1H1N1F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3277] _cell_length_b [3.3277] _cell_length_c [4.3319] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TlHNF2] _chemical_formula_sum '[Tl1 H1 N1 F2]' _cell_volume [47.9686] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.5000 0.5000 0.5000 1 H H1 1 0.0000 0.0000 0.0000 1 N N2 1 0.0000 0.0000 0.5000 1 F F3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002659412
KTiCl2
data_[K4Ti4Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ti 1.5400 1.4000 0.8517 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1729] _cell_length_b [7.1729] _cell_length_c [7.1729] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [KTiCl2] _chemical_formula_sum '[K4 Ti4 Cl8]' _cell_volume [369.0564] _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 0.0000 1 Ti Ti1 4 0.0000 0.0000 0.5000 1 Cl Cl2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004167385
InMo2Br
data_[In1Mo2Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Mo 2.1600 1.4500 0.7750 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7653] _cell_length_b [4.7653] _cell_length_c [3.1574] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [InMo2Br] _chemical_formula_sum '[In1 Mo2 Br1]' _cell_volume [71.6982] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 1 0.0000 0.0000 0.5000 1 Mo Mo1 2 0.0000 0.5000 0.0000 1 Br Br2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004443593
GaTc
data_[Ga6Tc6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [2.7901] _cell_length_b [12.2815] _cell_length_c [6.0394] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [GaTc] _chemical_formula_sum '[Ga6 Tc6]' _cell_volume [206.9462] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 4 0.5000 0.2449 0.6810 1 Ga Ga1 2 0.5000 0.0000 0.1102 1 Tc Tc2 4 0.0000 0.1182 0.4230 1 Tc Tc3 2 0.5000 0.0000 0.6838 1 ]
ALEX_PBE
agm001521722
Ba2GaTcCl
data_[Ba2Ga1Tc1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ga 1.8100 1.3000 0.7600 Tc 1.9000 1.3500 0.7417 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.8860] _cell_length_b [5.8860] _cell_length_c [4.8188] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ba2GaTcCl] _chemical_formula_sum '[Ba2 Ga1 Tc1 Cl1]' _cell_volume [166.9459] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.0000 1 Ga Ga1 1 0.0000 0.0000 0.5000 1 Tc Tc2 1 0.0000 0.0000 0.0000 1 Cl Cl3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001004934
TeBrO
data_[Te4Br4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [10.1902] _cell_length_b [6.2905] _cell_length_c [7.1037] _cell_angle_alpha [90.0000] _cell_angle_beta [130.3583] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [9] _chemical_formula_structural [TeBrO] _chemical_formula_sum '[Te4 Br4 O4]' _cell_volume [346.9884] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Te Te0 4 0.2146 0.4821 0.1672 1 Br Br1 4 0.4636 0.2510 0.1476 1 O O2 4 0.2170 0.2941 0.3719 1 ]
QE_TB
JQE-845560
RbY
data_[Rb2Y2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [6.4346] _cell_length_b [3.2190] _cell_length_c [7.0218] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [RbY] _chemical_formula_sum '[Rb2 Y2]' _cell_volume [145.4401] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.2500 0.0000 0.9931 1 Y Y1 2 0.2500 0.0000 0.4955 1 ]
ALEX_PBE
agm002823412
CuOsPb2
data_[Cu4Os4Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Os 2.2000 1.3000 0.6730 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.6028] _cell_length_b [7.6028] _cell_length_c [6.0875] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [CuOsPb2] _chemical_formula_sum '[Cu4 Os4 Pb8]' _cell_volume [351.8745] _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 0.0000 0.0000 0.5000 1 Os Os1 4 0.0000 0.0000 0.0000 1 Pb Pb2 8 0.2448 0.7500 0.1250 1 ]
ALEX_PBE
agm006069476
CeNd12Tm5
data_[Ce2Nd24Tm10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Nd 1.1400 1.8500 1.2765 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [15.3439] _cell_length_b [15.3758] _cell_length_c [5.1320] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [CeNd12Tm5] _chemical_formula_sum '[Ce2 Nd24 Tm10]' _cell_volume [1210.7544] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.0000 0.0000 1 Nd Nd1 8 0.1642 0.3339 0.5000 1 Nd Nd2 8 0.1643 0.1663 0.0000 1 Nd Nd3 4 0.1631 0.0000 0.5000 1 Nd Nd4 4 0.1638 0.5000 0.0000 1 Tm Tm5 4 0.0000 0.1661 0.5000 1 Tm Tm6 4 0.0000 0.3330 0.0000 1 Tm Tm7 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004270931
YIrOs2
data_[Y2Ir2Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ir 2.2000 1.3500 0.7650 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.4163] _cell_length_b [2.8849] _cell_length_c [5.1517] _cell_angle_alpha [90.0000] _cell_angle_beta [100.9666] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [YIrOs2] _chemical_formula_sum '[Y2 Ir2 Os4]' _cell_volume [137.3899] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.4998 0.0000 0.4873 1 Ir Ir1 2 0.2393 0.5000 0.2262 1 Os Os2 2 0.2623 0.0000 0.8152 1 Os Os3 2 0.4986 0.5000 0.9714 1 ]
ALEX_PBE
agm005547184
RbGa6
data_[Rb2Ga12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P4/nbm] _cell_length_a [5.9513] _cell_length_b [5.9513] _cell_length_c [9.6700] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [125] _chemical_formula_structural [RbGa6] _chemical_formula_sum '[Rb2 Ga12]' _cell_volume [342.4921] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.5000 0.0000 1 Ga Ga1 8 0.1863 0.3137 0.3774 1 Ga Ga2 4 0.0000 0.0000 0.2182 1 ]
OQMD
1501107
Sn(PtPb)2
data_[Sn2Pt4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.4792] _cell_length_b [4.4792] _cell_length_c [13.8073] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Sn(PtPb)2] _chemical_formula_sum '[Sn2 Pt4 Pb4]' _cell_volume [239.9097] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 2 0.0000 0.0000 0.2500 1 Pt Pt1 4 0.3333 0.6667 0.1514 1 Pb Pb2 4 0.3333 0.6667 0.5719 1 ]
ALEX_PBE
agm002729132
TaPdS2
data_[Ta4Pd4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Pd 2.2000 1.4000 0.8462 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2264] _cell_length_b [6.2264] _cell_length_c [6.2264] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TaPdS2] _chemical_formula_sum '[Ta4 Pd4 S8]' _cell_volume [241.3877] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.0000 0.0000 0.5000 1 Pd Pd1 4 0.0000 0.0000 0.0000 1 S S2 8 0.2500 0.2500 0.2500 1 ]
ALEX_SCAN
agm003193635
K4Pb
data_[K8Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [8.3467] _cell_length_b [8.3467] _cell_length_c [8.3467] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [K4Pb] _chemical_formula_sum '[K8 Pb2]' _cell_volume [581.4941] _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 8 0.2500 0.2500 0.2500 1 Pb Pb1 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003000805
Na2Tl2Te
data_[Na4Tl4Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tl 1.6200 1.9000 1.3325 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.3037] _cell_length_b [8.3037] _cell_length_c [4.6647] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Na2Tl2Te] _chemical_formula_sum '[Na4 Tl4 Te2]' _cell_volume [321.6327] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.1709 0.6709 0.5000 1 Tl Tl1 4 0.1345 0.3655 0.0000 1 Te Te2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005655407
La5(PrTm2)2
data_[La10Pr4Tm8] 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 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.2163] _cell_length_b [3.6135] _cell_length_c [12.3362] _cell_angle_alpha [90.0000] _cell_angle_beta [107.1660] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La5(PrTm2)2] _chemical_formula_sum '[La10 Pr4 Tm8]' _cell_volume [775.8437] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.1160 0.0000 0.0176 1 La La1 4 0.1656 0.0000 0.5089 1 La La2 2 0.0000 0.5000 0.5000 1 Pr Pr3 4 0.1737 0.5000 0.7849 1 Tm Tm4 4 0.0059 0.0000 0.2499 1 Tm Tm5 4 0.1700 0.5000 0.2693 1 ]
ALEX_PBE
agm001329017
BaEuCdPd
data_[Ba4Eu4Cd4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Eu 1.2000 1.8500 1.1985 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 [7.8756] _cell_length_b [7.8756] _cell_length_c [7.8756] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaEuCdPd] _chemical_formula_sum '[Ba4 Eu4 Cd4 Pd4]' _cell_volume [488.4933] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.0000 1 Eu Eu1 4 0.0000 0.0000 0.5000 1 Cd Cd2 4 0.2500 0.2500 0.7500 1 Pd Pd3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005775390
Zr3Fe2Ru
data_[Zr3Fe2Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Fe 1.8300 1.4000 0.8525 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2191] _cell_length_b [3.2191] _cell_length_c [9.6107] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Zr3Fe2Ru] _chemical_formula_sum '[Zr3 Fe2 Ru1]' _cell_volume [99.5895] _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 0.3269 1 Zr Zr1 1 0.0000 0.0000 0.0000 1 Fe Fe2 2 0.5000 0.5000 0.1648 1 Ru Ru3 1 0.5000 0.5000 0.5000 1 ]
OQMD
1751935
Rb3CrS3
data_[Rb12Cr4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cr 1.6600 1.4000 0.9400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.8065] _cell_length_b [13.2382] _cell_length_c [7.8821] _cell_angle_alpha [90.0000] _cell_angle_beta [103.3494] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb3CrS3] _chemical_formula_sum '[Rb12 Cr4 S12]' _cell_volume [894.0813] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.2413 0.0000 1 Rb Rb1 4 0.0000 0.3187 0.5000 1 Rb Rb2 4 0.1141 0.0000 0.3521 1 Cr Cr3 4 0.1559 0.5000 0.1376 1 S S4 8 0.2114 0.1358 0.7296 1 S S5 4 0.1000 0.5000 0.8368 1 ]
ALEX_PBE
agm002484571
In3GeTe
data_[In3Ge1Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ge 2.0100 1.2500 0.7700 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.4302] _cell_length_b [5.4302] _cell_length_c [5.4302] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [In3GeTe] _chemical_formula_sum '[In3 Ge1 Te1]' _cell_volume [160.1202] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 3 0.0000 0.0000 0.5000 1 Ge Ge1 1 0.0000 0.0000 0.0000 1 Te Te2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003012985
Ba2Sc2Bi
data_[Ba4Sc4Bi2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sc 1.3600 1.6000 0.8850 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.0138] _cell_length_b [8.0138] _cell_length_c [5.6801] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ba2Sc2Bi] _chemical_formula_sum '[Ba4 Sc4 Bi2]' _cell_volume [364.7793] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.1689 0.6689 0.5000 1 Sc Sc1 4 0.1414 0.3586 0.0000 1 Bi Bi2 2 0.0000 0.0000 0.0000 1 ]
QE_TB
JQE-598378
Mg2ScTc
data_[Mg2Sc1Tc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sc 1.3600 1.6000 0.8850 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.6214] _cell_length_b [2.6214] _cell_length_c [6.4977] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Mg2ScTc] _chemical_formula_sum '[Mg2 Sc1 Tc1]' _cell_volume [44.6519] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.0000 0.0000 0.0305 1 Mg Mg1 1 0.5000 0.5000 0.1849 1 Sc Sc2 1 0.0000 0.0000 0.4791 1 Tc Tc3 1 0.5000 0.5000 0.8055 1 ]
ALEX_PBE
agm001782175
TcSb2PdI
data_[Tc1Sb2Pd1I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0213] _cell_length_b [5.0213] _cell_length_c [5.8050] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TcSb2PdI] _chemical_formula_sum '[Tc1 Sb2 Pd1 I1]' _cell_volume [146.3643] _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 0.0000 1 Sb Sb1 2 0.0000 0.5000 0.0000 1 Pd Pd2 1 0.5000 0.5000 0.5000 1 I I3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005458192
KRh2
data_[K4Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.7284] _cell_length_b [2.7934] _cell_length_c [6.5125] _cell_angle_alpha [90.0000] _cell_angle_beta [106.5036] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [KRh2] _chemical_formula_sum '[K4 Rh8]' _cell_volume [256.9000] _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 0.0517 0.5000 0.2807 1 Rh Rh1 4 0.1722 0.0000 0.9242 1 Rh Rh2 4 0.2442 0.5000 0.6630 1 ]
MP
mp-1080569
Tl3Au
data_[Tl6Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [6.0897] _cell_length_b [6.0897] _cell_length_c [6.0897] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [Tl3Au] _chemical_formula_sum '[Tl6 Au2]' _cell_volume [225.8365] _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 6 0.0000 0.5000 0.2500 1 Au Au1 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001380639
LiLaSmMg
data_[Li4La4Sm4Mg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Sm 1.1700 1.8500 1.2290 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7766] _cell_length_b [7.7766] _cell_length_c [7.7766] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiLaSmMg] _chemical_formula_sum '[Li4 La4 Sm4 Mg4]' _cell_volume [470.2933] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 La La1 4 0.2500 0.2500 0.7500 1 Sm Sm2 4 0.2500 0.2500 0.2500 1 Mg Mg3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003894002
Si2PCl
data_[Si2P1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 P 2.1900 1.0000 0.5500 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.0368] _cell_length_b [3.0368] _cell_length_c [8.4085] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Si2PCl] _chemical_formula_sum '[Si2 P1 Cl1]' _cell_volume [77.5458] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 1 0.0000 0.0000 0.0082 1 Si Si1 1 0.5000 0.5000 0.2158 1 P P2 1 0.5000 0.5000 0.8594 1 Cl Cl3 1 0.0000 0.0000 0.4166 1 ]
ALEX_PBE
agm005213022
ScPaPC
data_[Sc3Pa3P3C3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Pa 1.5000 1.8000 1.0400 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.6865] _cell_length_b [3.6865] _cell_length_c [17.9903] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [ScPaPC] _chemical_formula_sum '[Sc3 Pa3 P3 C3]' _cell_volume [211.7349] _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 [ Sc Sc0 3 0.0000 0.0000 0.9373 1 Pa Pa1 3 0.0000 0.0000 0.4575 1 P P2 3 0.0000 0.0000 0.6901 1 C C3 3 0.0000 0.0000 0.1914 1 ]
ALEX_PBE
agm005975601
Tb8Nd2Tc
data_[Tb16Nd4Tc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Nd 1.1400 1.8500 1.2765 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.3664] _cell_length_b [5.5232] _cell_length_c [6.6883] _cell_angle_alpha [90.0000] _cell_angle_beta [92.6761] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb8Nd2Tc] _chemical_formula_sum '[Tb16 Nd4 Tc2]' _cell_volume [677.7309] _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 0.0334 0.0000 0.2649 1 Tb Tb1 4 0.0795 0.5000 0.8758 1 Tb Tb2 4 0.1426 0.5000 0.3804 1 Tb Tb3 4 0.1602 0.0000 0.6656 1 Nd Nd4 4 0.2281 0.0000 0.1671 1 Tc Tc5 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm001926057
UCoGe2
data_[U3Co3Ge6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Co 1.8800 1.3500 0.7683 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.8055] _cell_length_b [4.8055] _cell_length_c [17.4070] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [UCoGe2] _chemical_formula_sum '[U3 Co3 Ge6]' _cell_volume [348.1264] _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 [ U U0 3 -0.0000 -0.0000 0.5000 1 Co Co1 3 0.0000 0.0000 0.0000 1 Ge Ge2 6 0.0000 0.0000 0.8701 1 ]
ALEX_PBE
agm004378522
La2ZrW
data_[La4Zr2W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zr 1.3300 1.5500 0.8600 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.3674] _cell_length_b [5.3063] _cell_length_c [11.1482] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [La2ZrW] _chemical_formula_sum '[La4 Zr2 W2]' _cell_volume [199.2025] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.5000 0.2801 1 Zr Zr1 2 0.0000 0.0000 0.0000 1 W W2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004776040
DyTa2SiC4
data_[Dy4Ta8Si4C16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ta 1.5000 1.4500 0.8200 Si 1.9000 1.1000 0.5400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.2016] _cell_length_b [10.9915] _cell_length_c [11.0157] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [DyTa2SiC4] _chemical_formula_sum '[Dy4 Ta8 Si4 C16]' _cell_volume [387.6521] _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 0.1035 0.7500 1 Ta Ta1 8 0.0000 0.3699 0.5390 1 Si Si2 4 0.0000 0.1637 0.2500 1 C C3 8 0.0000 0.2663 0.1176 1 C C4 4 0.0000 0.0000 0.0000 1 C C5 4 0.0000 0.4280 0.7500 1 ]
ALEX_PBE
agm003399863
Np(BiPd)2
data_[Np2Bi4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Bi 2.0200 1.6000 1.0350 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [4.7734] _cell_length_b [4.8168] _cell_length_c [10.7832] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [Np(BiPd)2] _chemical_formula_sum '[Np2 Bi4 Pd4]' _cell_volume [247.9335] _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 0.3287 1 Bi Bi1 2 0.0000 0.0000 0.6708 1 Bi Bi2 2 0.0000 0.0000 0.9991 1 Pd Pd3 2 0.0000 0.5000 0.4817 1 Pd Pd4 2 0.0000 0.5000 0.8400 1 ]
ALEX_PBE
agm002314737
YbScGe3
data_[Yb2Sc2Ge6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Sc 1.3600 1.6000 0.8850 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [6.4246] _cell_length_b [6.4246] _cell_length_c [6.1636] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [YbScGe3] _chemical_formula_sum '[Yb2 Sc2 Ge6]' _cell_volume [220.3186] _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 [ Yb Yb0 2 0.3333 0.6667 0.7500 1 Sc Sc1 2 0.0000 0.0000 0.0000 1 Ge Ge2 6 0.2031 0.4063 0.2500 1 ]
ALEX_PBE
agm001451412
Hf2ScCuPt
data_[Hf2Sc1Cu1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Sc 1.3600 1.6000 0.8850 Cu 1.9000 1.3500 0.8200 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7953] _cell_length_b [4.7953] _cell_length_c [4.7060] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Hf2ScCuPt] _chemical_formula_sum '[Hf2 Sc1 Cu1 Pt1]' _cell_volume [108.2130] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 2 0.0000 0.5000 0.0000 1 Sc Sc1 1 0.0000 0.0000 0.5000 1 Cu Cu2 1 0.0000 0.0000 0.0000 1 Pt Pt3 1 0.5000 0.5000 0.5000 1 ]
OQMD
1602669
LiLa2Sn4Pd
data_[Li2La4Sn8Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.5920] _cell_length_b [4.5369] _cell_length_c [19.5413] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [LiLa2Sn4Pd] _chemical_formula_sum '[Li2 La4 Sn8 Pd2]' _cell_volume [407.1097] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.8265 1 La La1 2 0.0000 0.0000 0.6056 1 La La2 2 0.5000 0.0000 0.3921 1 Sn Sn3 2 0.0000 0.0000 0.2503 1 Sn Sn4 2 0.0000 0.0000 0.9566 1 Sn Sn5 2 0.5000 0.0000 0.0421 1 Sn Sn6 2 0.5000 0.0000 0.7512 1 Pd Pd7 2 0.5000 0.0000 0.1755 1 ]
ALEX_PBE
agm004179554
Re2POs
data_[Re2P1Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 P 2.1900 1.0000 0.5500 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.8285] _cell_length_b [3.8618] _cell_length_c [5.3108] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Re2POs] _chemical_formula_sum '[Re2 P1 Os1]' _cell_volume [58.0110] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 1 0.0000 0.0000 0.2886 1 Re Re1 1 0.5000 0.5000 0.9534 1 P P2 1 0.0000 0.0000 0.7803 1 Os Os3 1 0.5000 0.5000 0.4778 1 ]
JARVIS-DFT
JVASP-65190
KBeIn4
data_[K4Be4In16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Be 1.5700 1.0500 0.5900 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.8494] _cell_length_b [8.8494] _cell_length_c [8.8494] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KBeIn4] _chemical_formula_sum '[K4 Be4 In16]' _cell_volume [693.0015] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.2500 0.2500 0.7500 1 Be Be1 4 0.0000 0.0000 0.0000 1 In In2 16 0.1255 0.3745 0.1255 1 ]
ALEX_PBE
agm005667053
Li3(Y2Ir)2
data_[Li3Y4Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.8192] _cell_length_b [4.8192] _cell_length_c [9.8088] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Li3(Y2Ir)2] _chemical_formula_sum '[Li3 Y4 Ir2]' _cell_volume [197.2859] _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 2 0.3333 0.6667 0.0110 1 Li Li1 1 0.0000 0.0000 0.5000 1 Y Y2 2 0.0000 0.0000 0.1890 1 Y Y3 2 0.3333 0.6667 0.6113 1 Ir Ir4 2 0.3333 0.6667 0.3006 1 ]
ALEX_PBE
agm001225317
Sm2ThPb
data_[Sm2Th1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Th 1.3000 1.8000 1.0800 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0144] _cell_length_b [5.0144] _cell_length_c [4.8123] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sm2ThPb] _chemical_formula_sum '[Sm2 Th1 Pb1]' _cell_volume [121.0023] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.5000 0.0000 1 Th Th1 1 0.5000 0.5000 0.5000 1 Pb Pb2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001979845
Sm2OsF
data_[Sm6Os3F3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Os 2.2000 1.3000 0.6730 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.9655] _cell_length_b [3.9655] _cell_length_c [19.8231] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sm2OsF] _chemical_formula_sum '[Sm6 Os3 F3]' _cell_volume [269.9614] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 6 0.0000 0.0000 0.2520 1 Os Os1 3 0.0000 0.0000 0.0000 1 F F2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm002157966
LiIn
data_[Li3In3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [4.9941] _cell_length_b [3.2250] _cell_length_c [7.5716] _cell_angle_alpha [90.0000] _cell_angle_beta [102.6891] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [LiIn] _chemical_formula_sum '[Li3 In3]' _cell_volume [118.9690] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.2813 0.5000 0.1675 1 Li Li1 1 0.0000 0.5000 0.5000 1 In In2 2 0.2127 0.0000 0.8358 1 In In3 1 0.5000 0.0000 0.5000 1 ]
ALEX_PBE
agm003827909
CaLa2Mo
data_[Ca3La6Mo3] 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 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.6017] _cell_length_b [3.6017] _cell_length_c [32.3699] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [CaLa2Mo] _chemical_formula_sum '[Ca3 La6 Mo3]' _cell_volume [363.6587] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 3 0.0000 0.0000 0.7678 1 La La1 3 0.0000 0.0000 0.2312 1 La La2 3 0.0000 0.0000 0.9950 1 Mo Mo3 3 0.0000 0.0000 0.5060 1 ]
ALEX_PBE
agm003336186
Bi3(Pd2Pb)2
data_[Bi12Pd16Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [6.6785] _cell_length_b [17.9153] _cell_length_c [7.0500] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Bi3(Pd2Pb)2] _chemical_formula_sum '[Bi12 Pd16 Pb8]' _cell_volume [843.5016] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Bi Bi0 8 0.2500 0.2390 0.7500 1 Bi Bi1 4 0.0000 0.0000 0.5000 1 Pd Pd2 8 0.0000 0.1623 0.4707 1 Pd Pd3 8 0.2500 0.0803 0.7500 1 Pb Pb4 8 0.0000 0.0907 0.0848 1 ]
ALEX_PBE
agm005418150
KCl4
data_[K2Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [7.0345] _cell_length_b [7.0345] _cell_length_c [7.0345] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [KCl4] _chemical_formula_sum '[K2 Cl8]' _cell_volume [348.0989] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.0000 1 Cl Cl1 8 0.2500 0.2500 0.2500 1 ]
OQMD
346706
Sr3Be
data_[Sr3Be1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.3449] _cell_length_b [5.3449] _cell_length_c [5.3449] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Sr3Be] _chemical_formula_sum '[Sr3 Be1]' _cell_volume [152.6943] _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 3 0.0000 0.5000 0.5000 1 Be Be1 1 0.0000 0.0000 0.0000 1 ]
OQMD
1433377
Sr2ZnIrO6
data_[Sr8Zn4Ir4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zn 1.6500 1.3500 0.8800 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.9368] _cell_length_b [7.9368] _cell_length_c [7.9368] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Sr2ZnIrO6] _chemical_formula_sum '[Sr8 Zn4 Ir4 O24]' _cell_volume [499.9565] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 8 0.2500 0.2500 0.2500 1 Zn Zn1 4 0.0000 0.0000 0.5000 1 Ir Ir2 4 0.0000 0.0000 0.0000 1 O O3 24 0.0000 0.0000 0.2438 1 ]
ALEX_PBE
agm002976003
Fe2CoSb2
data_[Fe4Co2Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Co 1.8800 1.3500 0.7683 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.9223] _cell_length_b [6.9223] _cell_length_c [3.4348] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Fe2CoSb2] _chemical_formula_sum '[Fe4 Co2 Sb4]' _cell_volume [164.5870] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 4 0.1297 0.6297 0.5000 1 Co Co1 2 0.0000 0.0000 0.0000 1 Sb Sb2 4 0.1661 0.3339 0.0000 1 ]
OQMD
1118838
TiGeBi2
data_[Ti4Ge4Bi8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ge 2.0100 1.2500 0.7700 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3643] _cell_length_b [7.3643] _cell_length_c [7.3643] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TiGeBi2] _chemical_formula_sum '[Ti4 Ge4 Bi8]' _cell_volume [399.3825] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.2500 0.2500 0.2500 1 Ge Ge1 4 0.0000 0.0000 0.5000 1 Bi Bi2 4 0.0000 0.0000 0.0000 1 Bi Bi3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm004973454
SrPd(NO3)2
data_[Sr3Pd3N6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pd 2.2000 1.4000 0.8462 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.0420] _cell_length_b [5.0420] _cell_length_c [18.7906] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [SrPd(NO3)2] _chemical_formula_sum '[Sr3 Pd3 N6 O18]' _cell_volume [413.6985] _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 Pd Pd1 3 -0.0000 0.0000 0.5000 1 N N2 6 0.0000 0.0000 0.2588 1 O O3 18 0.0476 0.4557 0.9236 1 ]
ALEX_PBE
agm002900808
VWI2
data_[V4W4I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 W 2.3600 1.3500 0.7667 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.8170] _cell_length_b [4.8170] _cell_length_c [16.8290] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [VWI2] _chemical_formula_sum '[V4 W4 I8]' _cell_volume [390.4837] _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 0.5000 1 W W1 4 0.0000 0.0000 0.0000 1 I I2 8 0.2485 0.2500 0.6250 1 ]
MP
mp-3010
Rb2TbF6
data_[Rb8Tb4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tb 1.1000 1.7500 0.9815 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.2386] _cell_length_b [12.0109] _cell_length_c [7.5097] _cell_angle_alpha [90.0000] _cell_angle_beta [91.2267] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Rb2TbF6] _chemical_formula_sum '[Rb8 Tb4 F24]' _cell_volume [652.7595] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.0157 0.3410 0.9988 1 Tb Tb1 4 0.0000 0.0391 0.2500 1 F F2 8 0.0279 0.1016 0.9547 1 F F3 8 0.1884 0.1930 0.2677 1 F F4 8 0.1973 0.4948 0.2644 1 ]
ALEX_PBE
agm004206838
BeTl2Cr
data_[Be2Tl4Cr2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Tl 1.6200 1.9000 1.3325 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.0496] _cell_length_b [3.8870] _cell_length_c [10.2678] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [BeTl2Cr] _chemical_formula_sum '[Be2 Tl4 Cr2]' _cell_volume [161.6234] _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 0.3063 1 Tl Tl1 2 0.0000 0.0000 0.0309 1 Tl Tl2 2 0.5000 0.0000 0.7310 1 Cr Cr3 2 0.5000 0.0000 0.4426 1 ]
ALEX_PBE
agm003313948
Zn5(CuAu)2
data_[Zn20Cu8Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [13.2375] _cell_length_b [6.4108] _cell_length_c [6.7614] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Zn5(CuAu)2] _chemical_formula_sum '[Zn20 Cu8 Au8]' _cell_volume [573.7898] _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 16 0.1293 0.1556 0.8382 1 Zn Zn1 4 0.0000 0.0000 0.5000 1 Cu Cu2 8 0.0000 0.1332 0.1368 1 Au Au3 8 0.2053 0.0000 0.5000 1 ]
ALEX_PBE
agm003476474
CeAl2Au5
data_[Ce2Al4Au10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Al 1.6100 1.2500 0.6750 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.1350] _cell_length_b [7.2039] _cell_length_c [10.8318] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [CeAl2Au5] _chemical_formula_sum '[Ce2 Al4 Au10]' _cell_volume [322.6620] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.0000 0.0000 1 Al Al1 4 0.0000 0.5000 0.2401 1 Au Au2 8 0.0000 0.2070 0.3628 1 Au Au3 2 0.0000 0.5000 0.0000 1 ]
OQMD
1044530
CoIr2Pt
data_[Co4Ir8Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ir 2.2000 1.3500 0.7650 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1401] _cell_length_b [6.1401] _cell_length_c [6.1401] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CoIr2Pt] _chemical_formula_sum '[Co4 Ir8 Pt4]' _cell_volume [231.4882] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 4 0.2500 0.2500 0.7500 1 Ir Ir1 4 0.0000 0.0000 0.0000 1 Ir Ir2 4 0.2500 0.2500 0.2500 1 Pt Pt3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003445754
Li(AcPd2)2
data_[Li2Ac4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ac 1.1000 1.9500 1.2600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.2031] _cell_length_b [6.2031] _cell_length_c [8.8209] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Li(AcPd2)2] _chemical_formula_sum '[Li2 Ac4 Pd8]' _cell_volume [339.4084] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.0000 1 Ac Ac1 4 0.0000 0.5000 0.2500 1 Pd Pd2 8 0.2200 0.2200 0.5000 1 ]
ALEX_PBE
agm001989246
LaGe2Rh
data_[La3Ge6Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ge 2.0100 1.2500 0.7700 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1431] _cell_length_b [3.1431] _cell_length_c [29.7475] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LaGe2Rh] _chemical_formula_sum '[La3 Ge6 Rh3]' _cell_volume [254.4987] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 0.0000 0.0000 0.0000 1 Ge Ge1 6 0.0000 0.0000 0.1045 1 Rh Rh2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm004553689
CaSc2(InHg)2
data_[Ca3Sc6In6Hg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sc 1.3600 1.6000 0.8850 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.8255] _cell_length_b [4.8255] _cell_length_c [26.8267] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CaSc2(InHg)2] _chemical_formula_sum '[Ca3 Sc6 In6 Hg6]' _cell_volume [540.9751] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 3 0.0000 0.0000 0.0000 1 Sc Sc1 6 0.0000 0.0000 0.1365 1 In In2 6 0.0000 0.0000 0.2601 1 Hg Hg3 6 0.0000 0.0000 0.4402 1 ]
ALEX_PBE
agm004903708
HoTl2OsO8
data_[Ho2Tl4Os2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Tl 1.6200 1.9000 1.3325 Os 2.2000 1.3000 0.6730 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.1114] _cell_length_b [7.2801] _cell_length_c [6.6903] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [HoTl2OsO8] _chemical_formula_sum '[Ho2 Tl4 Os2 O16]' _cell_volume [346.3671] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.0000 0.5000 0.0000 1 Tl Tl1 4 0.0000 0.0000 0.2505 1 Os Os2 2 0.0000 0.5000 0.5000 1 O O3 8 0.0000 0.3236 0.2894 1 O O4 4 0.1976 0.0000 0.0000 1 O O5 4 0.2308 0.0000 0.5000 1 ]
ALEX_PBE
agm001403669
TmZrAlRe
data_[Tm4Zr4Al4Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Zr 1.3300 1.5500 0.8600 Al 1.6100 1.2500 0.6750 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8003] _cell_length_b [6.8003] _cell_length_c [6.8003] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TmZrAlRe] _chemical_formula_sum '[Tm4 Zr4 Al4 Re4]' _cell_volume [314.4725] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.2500 0.2500 0.7500 1 Zr Zr1 4 0.2500 0.2500 0.2500 1 Al Al2 4 0.0000 0.0000 0.5000 1 Re Re3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005208354
CePrPdRh
data_[Ce2Pr2Pd2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pr 1.1300 1.8500 1.0600 Pd 2.2000 1.4000 0.8462 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.1649] _cell_length_b [3.9060] _cell_length_c [11.6376] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [CePrPdRh] _chemical_formula_sum '[Ce2 Pr2 Pd2 Rh2]' _cell_volume [189.3193] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.5000 0.0000 0.1289 1 Pr Pr1 2 0.0000 0.0000 0.8542 1 Pd Pd2 2 0.5000 0.0000 0.4187 1 Rh Rh3 2 0.0000 0.0000 0.5982 1 ]
ALEX_PBE
agm001252548
Ac3Ag5F12
data_[Ac24Ag40F96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ag 1.9300 1.6000 1.0867 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [14.4750] _cell_length_b [14.4750] _cell_length_c [14.4750] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Ac3Ag5F12] _chemical_formula_sum '[Ac24 Ag40 F96]' _cell_volume [3032.8528] _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 [ Ac Ac0 24 0.0000 0.2500 0.1250 1 Ag Ag1 24 0.0000 0.2500 0.3750 1 Ag Ag2 16 0.0000 0.0000 0.0000 1 F F3 96 0.0093 0.0766 0.6548 1 ]
ALEX_PBE
agm005202816
PmAlHPt
data_[Pm2Al2H2Pt2] 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 H 2.2000 0.2500 0.0000 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.1717] _cell_length_b [4.1717] _cell_length_c [7.6390] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [PmAlHPt] _chemical_formula_sum '[Pm2 Al2 H2 Pt2]' _cell_volume [132.9431] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.5000 0.6450 1 Al Al1 2 0.0000 0.0000 0.0000 1 H H2 2 0.0000 0.0000 0.5000 1 Pt Pt3 2 0.0000 0.5000 0.1852 1 ]
OQMD
1430662
Tl2NiAgF6
data_[Tl6Ni3Ag3F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ni 1.9100 1.3500 0.7400 Ag 1.9300 1.6000 1.0867 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.8369] _cell_length_b [5.8369] _cell_length_c [14.3978] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Tl2NiAgF6] _chemical_formula_sum '[Tl6 Ni3 Ag3 F18]' _cell_volume [424.8023] _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 [ Tl Tl0 6 0.0000 0.0000 0.2499 1 Ni Ni1 3 0.0000 -0.0000 0.0000 1 Ag Ag2 3 -0.0000 0.0000 0.5000 1 F F3 18 0.0252 0.5293 0.7430 1 ]
ALEX_PBE
agm004949008
Fe2SnAsO6
data_[Fe6Sn3As3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Sn 1.9600 1.4500 0.8300 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [5.3238] _cell_length_b [5.3238] _cell_length_c [14.6375] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [Fe2SnAsO6] _chemical_formula_sum '[Fe6 Sn3 As3 O18]' _cell_volume [359.2898] _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 [ Fe Fe0 3 0.0000 0.0000 0.0230 1 Fe Fe1 3 0.0000 0.0000 0.5128 1 Sn Sn2 3 0.0000 0.0000 0.8124 1 As As3 3 0.0000 0.0000 0.3006 1 O O4 9 0.0041 0.2998 0.9137 1 O O5 9 0.0137 0.6792 0.0875 1 ]
ALEX_PBE
agm005780202
RbCeS3
data_[Rb4Ce4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ce 1.1200 1.8500 1.0800 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [26.0072] _cell_length_b [4.1552] _cell_length_c [7.1533] _cell_angle_alpha [90.0000] _cell_angle_beta [99.1410] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [RbCeS3] _chemical_formula_sum '[Rb4 Ce4 S12]' _cell_volume [763.2121] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0914 0.0000 0.1397 1 Ce Ce1 4 0.2429 0.5000 0.7435 1 S S2 4 0.0097 0.5000 0.8677 1 S S3 4 0.1930 0.0000 0.5339 1 S S4 4 0.1978 0.5000 0.0688 1 ]
ALEX_PBE
agm003662115
Sr(Ga3Ir2)2
data_[Sr1Ga6Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ga 1.8100 1.3000 0.7600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [7.5264] _cell_length_b [7.5264] _cell_length_c [3.8807] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [Sr(Ga3Ir2)2] _chemical_formula_sum '[Sr1 Ga6 Ir4]' _cell_volume [190.3795] _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 Ga Ga1 3 0.1935 0.3870 0.5000 1 Ga Ga2 3 0.5309 0.0618 0.0000 1 Ir Ir3 3 0.4111 0.2056 0.5000 1 Ir Ir4 1 0.3333 0.6667 0.0000 1 ]
ALEX_PBE
agm002615063
TiTlI3
data_[Ti1Tl1I3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Tl 1.6200 1.9000 1.3325 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.7307] _cell_length_b [5.7307] _cell_length_c [5.7307] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TiTlI3] _chemical_formula_sum '[Ti1 Tl1 I3]' _cell_volume [188.2047] _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 0.5000 0.5000 0.5000 1 Tl Tl1 1 0.0000 0.0000 0.0000 1 I I2 3 0.0000 0.5000 0.5000 1 ]
OQMD
1576022
Na2AlTeO6
data_[Na8Al4Te4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Al 1.6100 1.2500 0.6750 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.5598] _cell_length_b [7.5598] _cell_length_c [7.5598] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Na2AlTeO6] _chemical_formula_sum '[Na8 Al4 Te4 O24]' _cell_volume [432.0530] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 8 0.2500 0.2500 0.2500 1 Al Al1 4 0.0000 0.0000 0.0000 1 Te Te2 4 0.0000 0.0000 0.5000 1 O O3 24 0.0000 0.0000 0.2482 1 ]
ALEX_PBE
agm003095994
LiGaSi
data_[Li4Ga4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ga 1.8100 1.3000 0.7600 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [2.7345] _cell_length_b [12.5054] _cell_length_c [5.5094] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [LiGaSi] _chemical_formula_sum '[Li4 Ga4 Si4]' _cell_volume [188.4004] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.5000 0.0000 1 Ga Ga1 4 0.0000 0.1711 0.2500 1 Si Si2 4 0.0000 0.1491 0.7500 1 ]
ALEX_PBE
agm005169742
PmGaSi2Ni5
data_[Pm1Ga1Si2Ni5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ga 1.8100 1.3000 0.7600 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7666] _cell_length_b [3.7666] _cell_length_c [10.0229] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PmGaSi2Ni5] _chemical_formula_sum '[Pm1 Ga1 Si2 Ni5]' _cell_volume [142.1990] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 1 0.0000 0.0000 0.5000 1 Ga Ga1 1 0.0000 0.0000 0.0000 1 Si Si2 2 0.5000 0.5000 0.2795 1 Ni Ni3 4 0.0000 0.5000 0.1534 1 Ni Ni4 1 0.5000 0.5000 0.5000 1 ]
ALEX_SCAN
agm004215715
ZnRe2Te
data_[Zn1Re2Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Re 1.9000 1.3500 0.7125 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.9771] _cell_length_b [2.9771] _cell_length_c [8.1993] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [ZnRe2Te] _chemical_formula_sum '[Zn1 Re2 Te1]' _cell_volume [72.6711] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.5000 0.5000 0.8197 1 Re Re1 1 0.0000 0.0000 0.0188 1 Re Re2 1 0.5000 0.5000 0.2112 1 Te Te3 1 0.0000 0.0000 0.4503 1 ]
ALEX_PBE
agm001522225
ReB2HF
data_[Re1B2H1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4290] _cell_length_b [3.4290] _cell_length_c [4.2846] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ReB2HF] _chemical_formula_sum '[Re1 B2 H1 F1]' _cell_volume [50.3781] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 1 0.0000 0.0000 0.5000 1 B B1 2 0.0000 0.5000 0.0000 1 H H2 1 0.5000 0.5000 0.5000 1 F F3 1 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002211223
BaIn2F8
data_[Ba2In4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 In 1.7800 1.5500 0.9400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.7410] _cell_length_b [10.2444] _cell_length_c [4.1619] _cell_angle_alpha [90.0000] _cell_angle_beta [98.7944] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [BaIn2F8] _chemical_formula_sum '[Ba2 In4 F16]' _cell_volume [284.0318] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.0000 1 In In1 4 0.0000 0.3254 0.5000 1 F F2 8 0.1873 0.1409 0.5608 1 F F3 4 0.0000 0.2638 0.0000 1 F F4 4 0.1034 0.5000 0.7742 1 ]
ALEX_PBE
agm003599233
PmYPd
data_[Pm4Y4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Y 1.2200 1.8000 1.0400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.9159] _cell_length_b [3.5958] _cell_length_c [7.2310] _cell_angle_alpha [90.0000] _cell_angle_beta [106.5361] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [PmYPd] _chemical_formula_sum '[Pm4 Y4 Pd4]' _cell_volume [321.9395] _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 0.1384 0.0000 0.5684 1 Y Y1 4 0.1366 0.0000 0.0683 1 Pd Pd2 4 0.0020 0.5000 0.2361 1 ]
ALEX_PBE
agm004002415
TlZnAg2
data_[Tl2Zn2Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.3748] _cell_length_b [4.3748] _cell_length_c [8.2067] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [TlZnAg2] _chemical_formula_sum '[Tl2 Zn2 Ag4]' _cell_volume [157.0685] _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 0.2500 1 Zn Zn1 2 0.0000 0.0000 0.0000 1 Ag Ag2 2 0.0000 0.0000 0.5000 1 Ag Ag3 2 0.0000 0.5000 0.7500 1 ]
ALEX_PBE
agm002599026
ZnCdSi3
data_[Zn1Cd1Si3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7324] _cell_length_b [4.7324] _cell_length_c [4.7324] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ZnCdSi3] _chemical_formula_sum '[Zn1 Cd1 Si3]' _cell_volume [105.9849] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.0000 0.0000 0.0000 1 Cd Cd1 1 0.5000 0.5000 0.5000 1 Si Si2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001538766
SrTiTcTe2
data_[Sr1Ti1Tc1Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ti 1.5400 1.4000 0.8517 Tc 1.9000 1.3500 0.7417 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.9577] _cell_length_b [5.9577] _cell_length_c [5.1623] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrTiTcTe2] _chemical_formula_sum '[Sr1 Ti1 Tc1 Te2]' _cell_volume [183.2330] _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 Ti Ti1 1 0.5000 0.5000 0.5000 1 Tc Tc2 1 0.0000 0.0000 0.5000 1 Te Te3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm006083193
Ho4AlS3
data_[Ho8Al2S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Al 1.6100 1.2500 0.6750 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [8.1133] _cell_length_b [11.3074] _cell_length_c [3.8771] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ho4AlS3] _chemical_formula_sum '[Ho8 Al2 S6]' _cell_volume [355.6873] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0000 0.2517 0.5000 1 Ho Ho1 4 0.2399 0.5000 0.0000 1 Al Al2 2 0.0000 0.0000 0.5000 1 S S3 4 0.2500 0.2500 0.0000 1 S S4 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm003467772
TbSm5Dy2
data_[Tb2Sm10Dy4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [7.1998] _cell_length_b [14.4007] _cell_length_c [5.0818] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [TbSm5Dy2] _chemical_formula_sum '[Tb2 Sm10 Dy4]' _cell_volume [526.8870] _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 0.0000 1 Sm Sm1 4 0.0000 0.7495 0.0000 1 Sm Sm2 4 0.2495 0.3755 0.5000 1 Sm Sm3 2 0.0000 0.0000 0.0000 1 Dy Dy4 4 0.2498 0.6246 0.5000 1 ]