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8.78k
ALEX_PBE
agm006095321
Nd4ThSe5
data_[Nd8Th2Se10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Th 1.3000 1.8000 1.0800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [9.4449] _cell_length_b [9.4449] _cell_length_c [5.9745] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Nd4ThSe5] _chemical_formula_sum '[Nd8 Th2 Se10]' _cell_volume [532.9620] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 8 0.0953 0.3010 0.5000 1 Th Th1 2 0.0000 0.0000 0.0000 1 Se Se2 8 0.1009 0.2969 0.0000 1 Se Se3 2 0.0000 0.0000 0.5000 1 ]
OQMD
556713
Zr2GeRu
data_[Zr8Ge4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ge 2.0100 1.2500 0.7700 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.6534] _cell_length_b [6.6534] _cell_length_c [6.6534] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Zr2GeRu] _chemical_formula_sum '[Zr8 Ge4 Ru4]' _cell_volume [294.5349] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 8 0.2500 0.2500 0.2500 1 Ge Ge1 4 0.0000 0.0000 0.5000 1 Ru Ru2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003575264
Sm3NbSe6
data_[Sm12Nb4Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Nb 1.6000 1.4500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [11.4061] _cell_length_b [14.1120] _cell_length_c [6.9670] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Sm3NbSe6] _chemical_formula_sum '[Sm12 Nb4 Se24]' _cell_volume [1121.4395] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 8 0.1810 0.0961 0.4802 1 Sm Sm1 4 0.0000 0.4038 0.3869 1 Nb Nb2 4 0.0000 0.1998 0.0228 1 Se Se3 8 0.1626 0.4679 0.6826 1 Se Se4 8 0.1707 0.2666 0.2057 1 Se Se5 4 0.0000 0.0346 0.1791 1 Se Se6 4 0.0000 0.2211 0.6596 1 ]
ALEX_PBE
agm005839885
Mn2ZnPt9
data_[Mn2Zn1Pt9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Zn 1.6500 1.3500 0.8800 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9322] _cell_length_b [3.9322] _cell_length_c [11.7627] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Mn2ZnPt9] _chemical_formula_sum '[Mn2 Zn1 Pt9]' _cell_volume [181.8784] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.0000 0.0000 0.3323 1 Zn Zn1 1 0.0000 0.0000 0.0000 1 Pt Pt2 4 0.0000 0.5000 0.1675 1 Pt Pt3 2 0.0000 0.5000 0.5000 1 Pt Pt4 2 0.5000 0.5000 0.3333 1 Pt Pt5 1 0.5000 0.5000 0.0000 1 ]
ALEX_SCAN
agm002426290
Rb3SnBr
data_[Rb3Sn1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sn 1.9600 1.4500 0.8300 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [6.7957] _cell_length_b [6.7957] _cell_length_c [6.7957] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Rb3SnBr] _chemical_formula_sum '[Rb3 Sn1 Br1]' _cell_volume [313.8410] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 3 0.0000 0.0000 0.5000 1 Sn Sn1 1 0.0000 0.0000 0.0000 1 Br Br2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004956402
Ac6NiIr2Pt
data_[Ac18Ni3Ir6Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ni 1.9100 1.3500 0.7400 Ir 2.2000 1.3500 0.7650 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [7.5256] _cell_length_b [7.5256] _cell_length_c [20.9152] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [Ac6NiIr2Pt] _chemical_formula_sum '[Ac18 Ni3 Ir6 Pt3]' _cell_volume [1025.8429] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 9 0.0034 0.3242 0.0831 1 Ac Ac1 9 0.0086 0.6868 0.5842 1 Ni Ni2 3 0.0000 0.0000 0.6727 1 Ir Ir3 3 0.0000 0.0000 0.4953 1 Ir Ir4 3 0.0000 0.0000 0.9961 1 Pt Pt5 3 0.0000 0.0000 0.1742 1 ]
ALEX_PBE
agm003843945
SrSc2Zn
data_[Sr1Sc2Zn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4734] _cell_length_b [3.4734] _cell_length_c [8.9990] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrSc2Zn] _chemical_formula_sum '[Sr1 Sc2 Zn1]' _cell_volume [108.5708] _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 Sc Sc1 2 0.5000 0.5000 0.3264 1 Zn Zn2 1 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002329400
LaAlTl
data_[La4Al4Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Al 1.6100 1.2500 0.6750 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.5061] _cell_length_b [4.6281] _cell_length_c [8.7946] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [LaAlTl] _chemical_formula_sum '[La4 Al4 Tl4]' _cell_volume [305.5121] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0022 0.2500 0.3080 1 Al Al1 4 0.2051 0.7500 0.0899 1 Tl Tl2 4 0.1867 0.2500 0.9131 1 ]
ALEX_PBE
agm004521439
Pm2Be4GaSi3
data_[Pm2Be4Ga1Si3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Be 1.5700 1.0500 0.5900 Ga 1.8100 1.3000 0.7600 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [3.9888] _cell_length_b [3.9888] _cell_length_c [9.6444] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Pm2Be4GaSi3] _chemical_formula_sum '[Pm2 Be4 Ga1 Si3]' _cell_volume [153.4493] _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 2 0.0000 0.5000 0.7461 1 Be Be1 2 0.0000 0.5000 0.1351 1 Be Be2 1 0.0000 0.0000 0.5000 1 Be Be3 1 0.5000 0.5000 0.5000 1 Ga Ga4 1 0.0000 0.0000 0.0000 1 Si Si5 2 0.0000 0.5000 0.3724 1 Si Si6 1 0.5000 0.5000 0.0000 1 ]
ALEX_SCAN
agm001437662
SrMnW2F
data_[Sr1Mn1W2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mn 1.5500 1.4000 0.6483 W 2.3600 1.3500 0.7667 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8307] _cell_length_b [4.8307] _cell_length_c [5.1844] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrMnW2F] _chemical_formula_sum '[Sr1 Mn1 W2 F1]' _cell_volume [120.9799] _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 Mn Mn1 1 0.0000 0.0000 0.5000 1 W W2 2 0.0000 0.5000 0.0000 1 F F3 1 0.5000 0.5000 0.5000 1 ]
OQMD
1114664
MnZnIn2
data_[Mn4Zn4In8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9288] _cell_length_b [6.9288] _cell_length_c [6.9288] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MnZnIn2] _chemical_formula_sum '[Mn4 Zn4 In8]' _cell_volume [332.6436] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0000 0.0000 0.5000 1 Zn Zn1 4 0.2500 0.2500 0.7500 1 In In2 4 0.0000 0.0000 0.0000 1 In In3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005741107
MgCd4In
data_[Mg1Cd4In1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.2367] _cell_length_b [4.4557] _cell_length_c [9.5794] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [MgCd4In] _chemical_formula_sum '[Mg1 Cd4 In1]' _cell_volume [138.1495] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.5000 0.0000 0.5000 1 Cd Cd1 2 0.0000 0.5000 0.3401 1 Cd Cd2 2 0.5000 0.0000 0.1777 1 In In3 1 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005152141
K2LiMgF5
data_[K8Li4Mg4F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [3.2715] _cell_length_b [14.7417] _cell_length_c [11.2126] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [K2LiMgF5] _chemical_formula_sum '[K8 Li4 Mg4 F20]' _cell_volume [540.7575] _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 0.3637 0.8142 1 K K1 4 0.0000 0.4044 0.1652 1 Li Li2 4 0.0000 0.0604 0.9419 1 Mg Mg3 4 0.0000 0.2918 0.5243 1 F F4 4 0.0000 0.0023 0.7983 1 F F5 4 0.0000 0.1608 0.5022 1 F F6 4 0.0000 0.1906 0.9088 1 F F7 4 0.0000 0.2141 0.1409 1 F F8 4 0.0000 0.4295 0.5282 1 ]
ALEX_PBE
agm005746145
Ho2Te3H
data_[Ho8Te12H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Te 2.1000 1.4000 1.2933 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.5741] _cell_length_b [4.0289] _cell_length_c [12.7491] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Ho2Te3H] _chemical_formula_sum '[Ho8 Te12 H4]' _cell_volume [594.5070] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0608 0.2500 0.8243 1 Ho Ho1 4 0.2027 0.2500 0.4785 1 Te Te2 4 0.0692 0.7500 0.6243 1 Te Te3 4 0.1133 0.2500 0.0635 1 Te Te4 4 0.1753 0.7500 0.3022 1 H H5 4 0.1378 0.7500 0.8754 1 ]
OQMD
1416638
CrS2
data_[Cr4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.8096] _cell_length_b [5.8096] _cell_length_c [5.8096] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CrS2] _chemical_formula_sum '[Cr4 S8]' _cell_volume [196.0820] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 4 0.0000 0.0000 0.0000 1 S S1 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004706720
Ac4Ce(ReN4)3
data_[Ac8Ce2Re6N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ce 1.1200 1.8500 1.0800 Re 1.9000 1.3500 0.7125 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [8.2711] _cell_length_b [8.2711] _cell_length_c [8.2711] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [Ac4Ce(ReN4)3] _chemical_formula_sum '[Ac8 Ce2 Re6 N24]' _cell_volume [565.8314] _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 8 0.2500 0.2500 0.2500 1 Ce Ce1 2 0.0000 0.0000 0.0000 1 Re Re2 6 0.0000 0.0000 0.5000 1 N N3 12 0.0000 0.0000 0.2682 1 N N4 12 0.0000 0.2500 0.5000 1 ]
ALEX_PBE
agm003342917
Sr3(LiZn2)2
data_[Sr6Li4Zn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.6438] _cell_length_b [4.4915] _cell_length_c [9.4024] _cell_angle_alpha [90.0000] _cell_angle_beta [99.7957] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sr3(LiZn2)2] _chemical_formula_sum '[Sr6 Li4 Zn8]' _cell_volume [484.5555] _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 4 0.1190 0.5000 0.8786 1 Sr Sr1 2 0.0000 0.0000 0.5000 1 Li Li2 4 0.1859 0.5000 0.2851 1 Zn Zn3 4 0.0988 0.0000 0.1530 1 Zn Zn4 4 0.2362 0.5000 0.5752 1 ]
ALEX_PBE
agm001540881
LiTcBi2O
data_[Li1Tc1Bi2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tc 1.9000 1.3500 0.7417 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3670] _cell_length_b [5.3670] _cell_length_c [3.2763] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiTcBi2O] _chemical_formula_sum '[Li1 Tc1 Bi2 O1]' _cell_volume [94.3739] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.0000 1 Tc Tc1 1 0.5000 0.5000 0.5000 1 Bi Bi2 2 0.0000 0.5000 0.0000 1 O O3 1 0.0000 0.0000 0.5000 1 ]
OQMD
536504
Nd2PuIr
data_[Nd8Pu4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Pu 1.2800 1.7500 0.9675 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2208] _cell_length_b [7.2208] _cell_length_c [7.2208] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Nd2PuIr] _chemical_formula_sum '[Nd8 Pu4 Ir4]' _cell_volume [376.4887] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 8 0.2500 0.2500 0.2500 1 Pu Pu1 4 0.0000 0.0000 0.0000 1 Ir Ir2 4 0.0000 0.0000 0.5000 1 ]
OQMD
1118960
TiHg2Au
data_[Ti4Hg8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Hg 2.0000 1.5000 1.2450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7252] _cell_length_b [6.7252] _cell_length_c [6.7252] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TiHg2Au] _chemical_formula_sum '[Ti4 Hg8 Au4]' _cell_volume [304.1701] _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 0.0000 0.0000 0.5000 1 Hg Hg1 4 0.0000 0.0000 0.0000 1 Hg Hg2 4 0.2500 0.2500 0.2500 1 Au Au3 4 0.2500 0.2500 0.7500 1 ]
ALEX_SCAN
agm001564135
BaPtO2F
data_[Ba1Pt1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6733] _cell_length_b [4.6733] _cell_length_c [3.8050] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaPtO2F] _chemical_formula_sum '[Ba1 Pt1 O2 F1]' _cell_volume [83.0991] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.5000 1 Pt Pt1 1 0.5000 0.5000 0.5000 1 O O2 2 0.0000 0.5000 0.0000 1 F F3 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm003814973
Tl2TeBr
data_[Tl4Te2Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Te 2.1000 1.4000 1.2933 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.5480] _cell_length_b [4.3306] _cell_length_c [14.8424] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Tl2TeBr] _chemical_formula_sum '[Tl4 Te2 Br2]' _cell_volume [292.3262] _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 0.0000 0.7351 1 Tl Tl1 2 0.5000 0.0000 0.9682 1 Te Te2 2 0.5000 0.0000 0.2634 1 Br Br3 2 0.0000 0.0000 0.5334 1 ]
OQMD
310453
AlB3
data_[Al4B12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.1606] _cell_length_b [5.1606] _cell_length_c [5.1606] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [AlB3] _chemical_formula_sum '[Al4 B12]' _cell_volume [137.4362] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.0000 0.0000 0.0000 1 B B1 8 0.2500 0.2500 0.2500 1 B B2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004226373
BeFe2Pt
data_[Be2Fe4Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Fe 1.8300 1.4000 0.8525 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.8112] _cell_length_b [3.9413] _cell_length_c [8.4415] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [BeFe2Pt] _chemical_formula_sum '[Be2 Fe4 Pt2]' _cell_volume [93.5296] _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 0.5000 1 Fe Fe1 4 0.0000 0.5000 0.2383 1 Pt Pt2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005152810
PmDy2Y5Sc
data_[Pm4Dy8Y20Sc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [5.5723] _cell_length_b [19.8793] _cell_length_c [10.4064] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [PmDy2Y5Sc] _chemical_formula_sum '[Pm4 Dy8 Y20 Sc4]' _cell_volume [1152.7493] _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 0.0000 0.4117 0.4503 1 Y Y1 4 0.0000 0.0177 0.0179 1 Dy Dy2 4 0.0000 0.1107 0.3137 1 Dy Dy3 4 0.0000 0.1142 0.7358 1 Y Y4 4 0.0000 0.2740 0.3287 1 Y Y5 4 0.0000 0.2982 0.7028 1 Y Y6 4 0.0000 0.3724 0.0210 1 Y Y7 4 0.0000 0.4807 0.7378 1 Sc Sc8 4 0.0000 0.1930 0.0160 1 ]
ALEX_SCAN
agm002149053
HfZnF6
data_[Hf3Zn3F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zn 1.6500 1.3500 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.4808] _cell_length_b [5.4808] _cell_length_c [13.9159] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [HfZnF6] _chemical_formula_sum '[Hf3 Zn3 F18]' _cell_volume [362.0199] _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 [ Hf Hf0 3 0.0000 -0.0000 0.0000 1 Zn Zn1 3 0.0000 0.0000 0.5000 1 F F2 18 0.0024 0.4261 0.7492 1 ]
ALEX_PBE
agm003615619
Na2HBr
data_[Na2H1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 H 2.2000 0.2500 0.0000 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.2612] _cell_length_b [4.2612] _cell_length_c [6.9197] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [Na2HBr] _chemical_formula_sum '[Na2 H1 Br1]' _cell_volume [108.8149] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.3232 1 Na Na1 1 0.6667 0.3333 0.9162 1 H H2 1 0.0000 0.0000 0.0054 1 Br Br3 1 0.6667 0.3333 0.5051 1 ]
ALEX_PBE
agm005976466
Cs4K2Cl
data_[Cs8K4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [26.3691] _cell_length_b [5.1369] _cell_length_c [8.9708] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5296] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs4K2Cl] _chemical_formula_sum '[Cs8 K4 Cl2]' _cell_volume [1145.2297] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0802 0.5000 0.2466 1 Cs Cs1 4 0.0888 0.0000 0.7771 1 K K2 4 0.2488 0.5000 0.7409 1 Cl Cl3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004812394
Na2PrPuO4
data_[Na2Pr1Pu1O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pr 1.1300 1.8500 1.0600 Pu 1.2800 1.7500 0.9675 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.0067] _cell_length_b [3.5762] _cell_length_c [6.1777] _cell_angle_alpha [90.0000] _cell_angle_beta [110.1290] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Na2PrPuO4] _chemical_formula_sum '[Na2 Pr1 Pu1 O4]' _cell_volume [124.5978] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.5000 0.0000 0.5000 1 Na Na1 1 0.5000 0.5000 0.0000 1 Pr Pr2 1 0.0000 0.0000 0.0000 1 Pu Pu3 1 0.0000 0.5000 0.5000 1 O O4 2 0.2145 0.0000 0.7291 1 O O5 2 0.2190 0.5000 0.2464 1 ]
JARVIS-DFT
JVASP-126443
Pb3Xe
data_[Pb3Xe1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pb 2.3300 1.8000 1.1225 Xe 2.6000 2.16 0.6200 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.2835] _cell_length_b [5.2835] _cell_length_c [5.2835] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Pb3Xe] _chemical_formula_sum '[Pb3 Xe1]' _cell_volume [147.4907] _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 [ Pb Pb0 3 0.0000 0.5000 0.5000 1 Xe Xe1 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005854242
Nd(SO4)2
data_[Nd4S8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [14.9310] _cell_length_b [5.5724] _cell_length_c [9.5971] _cell_angle_alpha [90.0000] _cell_angle_beta [120.6952] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Nd(SO4)2] _chemical_formula_sum '[Nd4 S8 O32]' _cell_volume [686.6172] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.1636 0.2500 1 S S1 8 0.0934 0.2696 0.6582 1 O O2 8 0.0185 0.1888 0.9222 1 O O3 8 0.1041 0.4897 0.2308 1 O O4 8 0.1249 0.7204 0.0348 1 O O5 8 0.1555 0.9111 0.2858 1 ]
OQMD
702248
LiTiFeAs
data_[Li4Ti4Fe4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 Fe 1.8300 1.4000 0.8525 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.7808] _cell_length_b [5.7808] _cell_length_c [5.7808] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiTiFeAs] _chemical_formula_sum '[Li4 Ti4 Fe4 As4]' _cell_volume [193.1823] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2500 0.2500 0.2500 1 Ti Ti1 4 0.0000 0.0000 0.5000 1 Fe Fe2 4 0.2500 0.2500 0.7500 1 As As3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003970574
Zn2NiSe
data_[Zn8Ni4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ni 1.9100 1.3500 0.7400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2634] _cell_length_b [6.2634] _cell_length_c [6.2634] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Zn2NiSe] _chemical_formula_sum '[Zn8 Ni4 Se4]' _cell_volume [245.7190] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.0000 0.0000 0.0000 1 Zn Zn1 4 0.2500 0.2500 0.2500 1 Ni Ni2 4 0.0000 0.0000 0.5000 1 Se Se3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm002606050
SnPt3I
data_[Sn1Pt3I1] 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 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.0233] _cell_length_b [5.0233] _cell_length_c [5.0233] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SnPt3I] _chemical_formula_sum '[Sn1 Pt3 I1]' _cell_volume [126.7574] _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 [ Sn Sn0 1 0.5000 0.5000 0.5000 1 Pt Pt1 3 0.0000 0.0000 0.5000 1 I I2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001209532
Hf2TaIn
data_[Hf2Ta1In1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ta 1.5000 1.4500 0.8200 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5000] _cell_length_b [4.5000] _cell_length_c [4.0845] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Hf2TaIn] _chemical_formula_sum '[Hf2 Ta1 In1]' _cell_volume [82.7120] _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 Ta Ta1 1 0.0000 0.0000 0.5000 1 In In2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm002350798
PuIr3Pd2
data_[Pu1Ir3Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Ir 2.2000 1.3500 0.7650 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.2833] _cell_length_b [5.2833] _cell_length_c [4.3946] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [PuIr3Pd2] _chemical_formula_sum '[Pu1 Ir3 Pd2]' _cell_volume [106.2328] _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 [ Pu Pu0 1 0.0000 0.0000 0.0000 1 Ir Ir1 3 0.0000 0.5000 0.5000 1 Pd Pd2 2 0.3333 0.6667 0.0000 1 ]
OQMD
1040751
ZrAlAgPt
data_[Zr4Al4Ag4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Al 1.6100 1.2500 0.6750 Ag 1.9300 1.6000 1.0867 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5025] _cell_length_b [6.5025] _cell_length_c [6.5025] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrAlAgPt] _chemical_formula_sum '[Zr4 Al4 Ag4 Pt4]' _cell_volume [274.9372] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.0000 0.5000 1 Al Al1 4 0.2500 0.2500 0.2500 1 Ag Ag2 4 0.2500 0.2500 0.7500 1 Pt Pt3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006031655
Th4HC3
data_[Th8H2C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.5827] _cell_length_b [10.5315] _cell_length_c [3.7514] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Th4HC3] _chemical_formula_sum '[Th8 H2 C6]' _cell_volume [299.5802] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 4 0.0000 0.2519 0.5000 1 Th Th1 4 0.2361 0.5000 0.0000 1 H H2 2 0.0000 0.0000 0.5000 1 C C3 4 0.2500 0.2500 0.0000 1 C C4 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005531622
Pr2Sm5
data_[Pr4Sm10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.5558] _cell_length_b [5.1723] _cell_length_c [8.1630] _cell_angle_alpha [90.0000] _cell_angle_beta [98.0701] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr2Sm5] _chemical_formula_sum '[Pr4 Sm10]' _cell_volume [483.0716] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.2138 0.5000 0.6437 1 Sm Sm1 4 0.0715 0.5000 0.2120 1 Sm Sm2 4 0.1424 0.0000 0.9282 1 Sm Sm3 2 0.0000 0.0000 0.5000 1 ]
QE_TB
JQE-572545
LiOs
data_[Li2Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.3049] _cell_length_b [3.3988] _cell_length_c [2.8217] _cell_angle_alpha [90.0000] _cell_angle_beta [115.0306] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LiOs] _chemical_formula_sum '[Li2 Os2]' _cell_volume [46.0986] _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 Os Os1 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm001433222
Li2LaScP
data_[Li2La1Sc1P1] 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 Sc 1.3600 1.6000 0.8850 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0711] _cell_length_b [5.0711] _cell_length_c [5.3562] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Li2LaScP] _chemical_formula_sum '[Li2 La1 Sc1 P1]' _cell_volume [137.7406] _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 0.0000 0.5000 0.0000 1 La La1 1 0.0000 0.0000 0.0000 1 Sc Sc2 1 0.5000 0.5000 0.5000 1 P P3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001717946
CoN2ClF
data_[Co1N2Cl1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7846] _cell_length_b [3.7846] _cell_length_c [3.9007] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CoN2ClF] _chemical_formula_sum '[Co1 N2 Cl1 F1]' _cell_volume [55.8707] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.0000 0.0000 0.0000 1 N N1 2 0.0000 0.5000 0.0000 1 Cl Cl2 1 0.5000 0.5000 0.5000 1 F F3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005945880
Mg2CoSn2
data_[Mg4Co2Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Co 1.8800 1.3500 0.7683 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.9996] _cell_length_b [4.3093] _cell_length_c [8.5776] _cell_angle_alpha [90.0000] _cell_angle_beta [101.9014] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Mg2CoSn2] _chemical_formula_sum '[Mg4 Co2 Sn4]' _cell_volume [217.0006] _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 0.0332 0.2500 0.6208 1 Mg Mg1 2 0.3934 0.2500 0.0999 1 Co Co2 2 0.2269 0.2500 0.3611 1 Sn Sn3 2 0.0971 0.7500 0.8815 1 Sn Sn4 2 0.4646 0.7500 0.3690 1 ]
ALEX_PBE
agm002100542
CrReB
data_[Cr2Re2B2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Re 1.9000 1.3500 0.7125 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.1611] _cell_length_b [2.8870] _cell_length_c [5.4471] _cell_angle_alpha [90.0000] _cell_angle_beta [100.3720] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [CrReB] _chemical_formula_sum '[Cr2 Re2 B2]' _cell_volume [64.3678] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 2 0.1530 0.7500 0.6629 1 Re Re1 2 0.2856 0.7500 0.1378 1 B B2 2 0.3782 0.2500 0.4586 1 ]
JARVIS-DFT
JVASP-124701
SrSb5
data_[Sr1Sb5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.3929] _cell_length_b [4.3929] _cell_length_c [11.6938] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [SrSb5] _chemical_formula_sum '[Sr1 Sb5]' _cell_volume [195.4281] _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 Sb Sb1 2 0.3333 0.6667 0.1908 1 Sb Sb2 2 0.3333 0.6667 0.6596 1 Sb Sb3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001396541
SrPmPdPb
data_[Sr4Pm4Pd4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pm 1.1300 1.8500 1.1100 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6801] _cell_length_b [7.6801] _cell_length_c [7.6801] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrPmPdPb] _chemical_formula_sum '[Sr4 Pm4 Pd4 Pb4]' _cell_volume [452.9970] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.5000 1 Pm Pm1 4 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.2500 0.2500 0.7500 1 Pb Pb3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001069344
Fe(IrCl2)2
data_[Fe2Ir4Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ir 2.2000 1.3500 0.7650 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.0626] _cell_length_b [5.0626] _cell_length_c [11.8939] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Fe(IrCl2)2] _chemical_formula_sum '[Fe2 Ir4 Cl8]' _cell_volume [304.8339] _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 2 0.0000 0.0000 0.0000 1 Ir Ir1 4 0.0000 0.0000 0.4010 1 Cl Cl2 4 0.0000 0.0000 0.1997 1 Cl Cl3 4 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003910457
TlCd2Sb
data_[Tl3Cd6Sb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4184] _cell_length_b [3.4184] _cell_length_c [31.4098] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TlCd2Sb] _chemical_formula_sum '[Tl3 Cd6 Sb3]' _cell_volume [317.8704] _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 3 0.0000 0.0000 0.5000 1 Cd Cd1 6 0.0000 0.0000 0.2512 1 Sb Sb2 3 -0.0000 -0.0000 0.0000 1 ]
ALEX_PBE
agm003476826
CaPm5Ho2
data_[Ca2Pm10Ho4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pm 1.1300 1.8500 1.1100 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.6276] _cell_length_b [11.4254] _cell_length_c [13.3494] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [CaPm5Ho2] _chemical_formula_sum '[Ca2 Pm10 Ho4]' _cell_volume [553.2906] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0000 1 Pm Pm1 8 0.0000 0.2259 0.3656 1 Pm Pm2 2 0.0000 0.5000 0.0000 1 Ho Ho3 4 0.0000 0.5000 0.2573 1 ]
ALEX_PBE
agm003307428
Th2Zn2Hg3
data_[Th4Zn4Hg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Zn 1.6500 1.3500 0.8800 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.2897] _cell_length_b [4.4755] _cell_length_c [6.7008] _cell_angle_alpha [90.0000] _cell_angle_beta [98.0130] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Th2Zn2Hg3] _chemical_formula_sum '[Th4 Zn4 Hg6]' _cell_volume [335.2667] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 4 0.1269 0.5000 0.3347 1 Zn Zn1 4 0.0883 0.0000 0.6427 1 Hg Hg2 4 0.1963 0.5000 0.8455 1 Hg Hg3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001490715
MnZnCuSb2
data_[Mn1Zn1Cu1Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8911] _cell_length_b [4.8911] _cell_length_c [4.7535] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnZnCuSb2] _chemical_formula_sum '[Mn1 Zn1 Cu1 Sb2]' _cell_volume [113.7173] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.5000 0.5000 0.0000 1 Zn Zn1 1 0.0000 0.0000 0.5000 1 Cu Cu2 1 0.5000 0.5000 0.5000 1 Sb Sb3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001849816
SrInBi
data_[Sr2In2Bi2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 In 1.7800 1.5500 0.9400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [4.6565] _cell_length_b [4.6565] _cell_length_c [9.7310] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [SrInBi] _chemical_formula_sum '[Sr2 In2 Bi2]' _cell_volume [210.9984] _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 0.9445 1 In In1 2 0.0000 0.0000 0.6126 1 Bi Bi2 2 0.0000 0.0000 0.2929 1 ]
ALEX_PBE
agm001667202
YNi2BPt
data_[Y1Ni2B1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ni 1.9100 1.3500 0.7400 B 2.0400 0.8500 0.4100 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0994] _cell_length_b [4.0994] _cell_length_c [4.2352] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YNi2BPt] _chemical_formula_sum '[Y1 Ni2 B1 Pt1]' _cell_volume [71.1739] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.5000 0.5000 0.5000 1 Ni Ni1 2 0.0000 0.5000 0.0000 1 B B2 1 0.0000 0.0000 0.0000 1 Pt Pt3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005009930
SbPbO2F
data_[Sb2Pb2O4F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.4474] _cell_length_b [4.1163] _cell_length_c [7.5361] _cell_angle_alpha [90.0000] _cell_angle_beta [94.3143] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [SbPbO2F] _chemical_formula_sum '[Sb2 Pb2 O4 F2]' _cell_volume [199.4366] _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 [ Sb Sb0 2 0.1717 0.7500 0.9012 1 Pb Pb1 2 0.2269 0.7500 0.4194 1 O O2 2 0.0206 0.7500 0.6639 1 O O3 2 0.0729 0.2500 0.9376 1 F F4 2 0.3645 0.2500 0.5811 1 ]
ALEX_PBE
agm002904203
Zn2IrPd
data_[Zn8Ir4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ir 2.2000 1.3500 0.7650 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [3.8450] _cell_length_b [3.8450] _cell_length_c [17.5077] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Zn2IrPd] _chemical_formula_sum '[Zn8 Ir4 Pd4]' _cell_volume [258.8293] _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 8 0.2394 0.2500 0.1250 1 Ir Ir1 4 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.0000 0.0000 0.5000 1 ]
OQMD
824137
Mg2TlPt
data_[Mg8Tl4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6879] _cell_length_b [6.6879] _cell_length_c [6.6879] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Mg2TlPt] _chemical_formula_sum '[Mg8 Tl4 Pt4]' _cell_volume [299.1332] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.0000 1 Mg Mg1 4 0.2500 0.2500 0.2500 1 Tl Tl2 4 0.0000 0.0000 0.5000 1 Pt Pt3 4 0.2500 0.2500 0.7500 1 ]
ALEX_SCAN
agm002685800
Hf2PtPb
data_[Hf8Pt4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Pt 2.2800 1.3500 0.8050 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8236] _cell_length_b [6.8236] _cell_length_c [6.8236] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Hf2PtPb] _chemical_formula_sum '[Hf8 Pt4 Pb4]' _cell_volume [317.7140] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 8 0.2500 0.2500 0.2500 1 Pt Pt1 4 0.0000 0.0000 0.5000 1 Pb Pb2 4 0.0000 0.0000 0.0000 1 ]
OQMD
576414
CeSmRh
data_[Ce4Sm4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Sm 1.1700 1.8500 1.2290 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8267] _cell_length_b [6.8267] _cell_length_c [6.8267] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CeSmRh] _chemical_formula_sum '[Ce4 Sm4 Rh4]' _cell_volume [318.1509] _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 [ Ce Ce0 4 0.0000 0.0000 0.0000 1 Sm Sm1 4 0.2500 0.2500 0.2500 1 Rh Rh2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001270949
NaInSb
data_[Na1In1Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 In 1.7800 1.5500 0.9400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [5.3528] _cell_length_b [5.3528] _cell_length_c [3.3155] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [NaInSb] _chemical_formula_sum '[Na1 In1 Sb1]' _cell_volume [82.2707] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.3333 0.6667 0.0000 1 In In1 1 0.6667 0.3333 0.5000 1 Sb Sb2 1 0.0000 0.0000 0.5000 1 ]
QE_TB
JQE-456831
Rb2FeSe2
data_[Rb4Fe2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Fe 1.8300 1.4000 0.8525 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.6356] _cell_length_b [7.1819] _cell_length_c [9.6246] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Rb2FeSe2] _chemical_formula_sum '[Rb4 Fe2 Se4]' _cell_volume [251.3056] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.5000 0.1979 1 Fe Fe1 2 0.0000 0.0000 0.0000 1 Se Se2 4 0.0000 0.2831 0.5000 1 ]
ALEX_PBE
agm003674410
Tb(PrBi)5
data_[Tb2Pr10Bi10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.4452] _cell_length_b [6.4820] _cell_length_c [9.1314] _cell_angle_alpha [90.0000] _cell_angle_beta [108.6591] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb(PrBi)5] _chemical_formula_sum '[Tb2 Pr10 Bi10]' _cell_volume [810.0714] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.0000 1 Pr Pr1 4 0.1636 0.5000 0.8292 1 Pr Pr2 4 0.1698 0.5000 0.3336 1 Pr Pr3 2 0.0000 0.0000 0.5000 1 Bi Bi4 4 0.1643 0.0000 0.3298 1 Bi Bi5 4 0.1661 0.0000 0.8368 1 Bi Bi6 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003517768
Sm8Er2Tm
data_[Sm16Er4Tm2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.6428] _cell_length_b [6.7311] _cell_length_c [6.6739] _cell_angle_alpha [90.0000] _cell_angle_beta [100.3102] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm8Er2Tm] _chemical_formula_sum '[Sm16 Er4 Tm2]' _cell_volume [735.5636] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 8 0.0871 0.2618 0.4027 1 Sm Sm1 4 0.0928 0.5000 0.9113 1 Sm Sm2 4 0.2445 0.0000 0.3179 1 Er Er3 4 0.1974 0.0000 0.8046 1 Tm Tm4 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004934323
Ac2CdMoO6
data_[Ac4Cd2Mo2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Cd 1.6900 1.5500 1.0900 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.8748] _cell_length_b [6.1664] _cell_length_c [10.2200] _cell_angle_alpha [90.0000] _cell_angle_beta [125.0109] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Ac2CdMoO6] _chemical_formula_sum '[Ac4 Cd2 Mo2 O12]' _cell_volume [303.2367] _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 0.2649 0.0562 0.7495 1 Cd Cd1 2 0.0000 0.0000 0.0000 1 Mo Mo2 2 0.5000 0.0000 0.5000 1 O O3 4 0.1630 0.0429 0.2684 1 O O4 4 0.2646 0.6830 0.0485 1 O O5 4 0.3759 0.2127 0.0643 1 ]
ALEX_PBE
agm004615338
Ca3Pr(SmTe3)2
data_[Ca6Pr2Sm4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.6973] _cell_length_b [4.4467] _cell_length_c [9.0487] _cell_angle_alpha [90.0000] _cell_angle_beta [104.8009] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ca3Pr(SmTe3)2] _chemical_formula_sum '[Ca6 Pr2 Sm4 Te12]' _cell_volume [766.2647] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.1655 0.0000 0.8316 1 Ca Ca1 2 0.0000 0.5000 0.5000 1 Pr Pr2 2 0.0000 0.5000 0.0000 1 Sm Sm3 4 0.1644 0.0000 0.3281 1 Te Te4 4 0.0006 0.0000 0.7438 1 Te Te5 4 0.1676 0.5000 0.5816 1 Te Te6 4 0.1692 0.5000 0.0821 1 ]
ALEX_PBE
agm003034758
KAlSi
data_[K2Al2Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [6.8409] _cell_length_b [6.0813] _cell_length_c [4.0474] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [KAlSi] _chemical_formula_sum '[K2 Al2 Si2]' _cell_volume [168.3758] _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 0.2500 0.0000 0.7696 1 Al Al1 2 0.0000 0.5000 0.0000 1 Si Si2 2 0.2500 0.5000 0.4337 1 ]
ALEX_SCAN
agm001549941
Ba2NiBRu
data_[Ba2Ni1B1Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ni 1.9100 1.3500 0.7400 B 2.0400 0.8500 0.4100 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.7410] _cell_length_b [5.7410] _cell_length_c [4.3137] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ba2NiBRu] _chemical_formula_sum '[Ba2 Ni1 B1 Ru1]' _cell_volume [142.1775] _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 Ni Ni1 1 0.0000 0.0000 0.0000 1 B B2 1 0.5000 0.5000 0.5000 1 Ru Ru3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004798491
Ho4Cu2HgRh
data_[Ho12Cu6Hg3Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Cu 1.9000 1.3500 0.8200 Hg 2.0000 1.5000 1.2450 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.9742] _cell_length_b [4.9742] _cell_length_c [24.2858] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ho4Cu2HgRh] _chemical_formula_sum '[Ho12 Cu6 Hg3 Rh3]' _cell_volume [520.3927] _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 [ Ho Ho0 6 0.0000 0.0000 0.1303 1 Ho Ho1 6 0.0000 0.0000 0.3819 1 Cu Cu2 6 0.0000 0.0000 0.2541 1 Hg Hg3 3 0.0000 0.0000 0.0000 1 Rh Rh4 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm001145623
AcScAl2
data_[Ac1Sc1Al2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Sc 1.3600 1.6000 0.8850 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6709] _cell_length_b [3.6709] _cell_length_c [7.3877] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AcScAl2] _chemical_formula_sum '[Ac1 Sc1 Al2]' _cell_volume [99.5557] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 1 0.0000 0.0000 0.5000 1 Sc Sc1 1 0.0000 0.0000 0.0000 1 Al Al2 2 0.5000 0.5000 0.1967 1 ]
ALEX_PBE
agm002852749
Mg2MnAg
data_[Mg8Mn4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Mn 1.5500 1.4000 0.6483 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.4639] _cell_length_b [7.4639] _cell_length_c [5.7128] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Mg2MnAg] _chemical_formula_sum '[Mg8 Mn4 Ag4]' _cell_volume [318.2566] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 8 0.2397 0.2500 0.1250 1 Mn Mn1 4 0.0000 0.0000 0.5000 1 Ag Ag2 4 0.0000 0.0000 0.0000 1 ]
OQMD
1502740
Ho2Tl3In
data_[Ho4Tl6In2] 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 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.6830] _cell_length_b [14.5267] _cell_length_c [4.6281] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ho2Tl3In] _chemical_formula_sum '[Ho4 Tl6 In2]' _cell_volume [314.8435] _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 0.1544 0.0000 1 Tl Tl1 4 0.0000 0.3249 0.5000 1 Tl Tl2 2 0.0000 0.0000 0.5000 1 In In3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004642991
Cs3Hf(NpS3)2
data_[Cs6Hf2Np4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Hf 1.3000 1.5500 0.8500 Np 1.3600 1.7500 1.0000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.9699] _cell_length_b [12.0701] _cell_length_c [8.3925] _cell_angle_alpha [90.0000] _cell_angle_beta [106.0827] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs3Hf(NpS3)2] _chemical_formula_sum '[Cs6 Hf2 Np4 S12]' _cell_volume [678.4115] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.1685 0.5000 1 Cs Cs1 2 0.0000 0.5000 0.5000 1 Hf Hf2 2 0.0000 0.0000 0.0000 1 Np Np3 4 0.0000 0.3335 0.0000 1 S S4 8 0.2169 0.1572 0.1789 1 S S5 4 0.2457 0.5000 0.1800 1 ]
ALEX_PBE
agm003942810
SbP2Pt
data_[Sb1P2Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 P 2.1900 1.0000 0.5500 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7178] _cell_length_b [4.7178] _cell_length_c [3.1363] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SbP2Pt] _chemical_formula_sum '[Sb1 P2 Pt1]' _cell_volume [69.8086] _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 [ Sb Sb0 1 0.0000 0.0000 0.5000 1 P P1 2 0.0000 0.5000 0.0000 1 Pt Pt2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005000348
NdDyHoTh2
data_[Nd4Dy4Ho4Th8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.6779] _cell_length_b [15.7715] _cell_length_c [6.6777] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [NdDyHoTh2] _chemical_formula_sum '[Nd4 Dy4 Ho4 Th8]' _cell_volume [703.2990] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.3482 0.2500 1 Dy Dy1 4 0.0000 0.1523 0.2500 1 Ho Ho2 4 0.0000 0.2193 0.7500 1 Th Th3 8 0.2443 0.0000 0.0000 1 ]
ALEX_SCAN
agm003992549
Ni2RhCl
data_[Ni4Rh2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Rh 2.2800 1.3500 0.7450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [2.7261] _cell_length_b [4.7856] _cell_length_c [7.9146] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ni2RhCl] _chemical_formula_sum '[Ni4 Rh2 Cl2]' _cell_volume [103.2554] _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 0.2396 1 Rh Rh1 2 0.0000 0.0000 0.5000 1 Cl Cl2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002984809
K2CrPt2
data_[K4Cr2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cr 1.6600 1.4000 0.9400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.1402] _cell_length_b [9.1402] _cell_length_c [2.7330] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [K2CrPt2] _chemical_formula_sum '[K4 Cr2 Pt4]' _cell_volume [228.3249] _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 4 0.1151 0.3849 0.0000 1 Cr Cr1 2 0.0000 0.0000 0.0000 1 Pt Pt2 4 0.1866 0.6866 0.5000 1 ]
ALEX_PBE
agm001212487
LiThSi2
data_[Li1Th1Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Th 1.3000 1.8000 1.0800 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3248] _cell_length_b [4.3248] _cell_length_c [4.2593] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiThSi2] _chemical_formula_sum '[Li1 Th1 Si2]' _cell_volume [79.6661] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.5000 0.5000 1 Th Th1 1 0.0000 0.0000 0.5000 1 Si Si2 2 0.0000 0.5000 0.0000 1 ]
OQMD
1609698
SiAg2Hg(SeS)2
data_[Si4Ag8Hg4Se8S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fmm2] _cell_length_a [8.1515] _cell_length_b [8.2988] _cell_length_c [11.7520] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [42] _chemical_formula_structural [SiAg2Hg(SeS)2] _chemical_formula_sum '[Si4 Ag8 Hg4 Se8 S8]' _cell_volume [794.9995] _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 [ Si Si0 4 0.0000 0.0000 0.4885 1 Ag Ag1 8 0.2500 0.2500 0.2595 1 Hg Hg2 4 0.0000 0.0000 0.0022 1 Se Se3 8 0.0000 0.2172 0.6134 1 S S4 8 0.2148 0.0000 0.3817 1 ]
ALEX_PBE
agm001998776
Y2VH
data_[Y6V3H3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 V 1.6300 1.3500 0.7775 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3345] _cell_length_b [3.3345] _cell_length_c [25.6787] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Y2VH] _chemical_formula_sum '[Y6 V3 H3]' _cell_volume [247.2631] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 6 0.0000 0.0000 0.1111 1 V V1 3 0.0000 0.0000 0.0000 1 H H2 3 -0.0000 -0.0000 0.5000 1 ]
OQMD
740438
LuBAu2
data_[Lu4B4Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 B 2.0400 0.8500 0.4100 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5008] _cell_length_b [6.5008] _cell_length_c [6.5008] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LuBAu2] _chemical_formula_sum '[Lu4 B4 Au8]' _cell_volume [274.7259] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Lu Lu0 4 0.2500 0.2500 0.7500 1 B B1 4 0.0000 0.0000 0.5000 1 Au Au2 4 0.0000 0.0000 0.0000 1 Au Au3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004153327
ScCrP
data_[Sc1Cr1P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.9093] _cell_length_b [3.9093] _cell_length_c [3.5375] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [ScCrP] _chemical_formula_sum '[Sc1 Cr1 P1]' _cell_volume [46.8191] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.6667 0.3333 0.0000 1 Cr Cr1 1 0.3333 0.6667 0.5000 1 P P2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003068144
MgH3Ir
data_[Mg4H12Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 H 2.2000 0.2500 0.0000 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.3711] _cell_length_b [5.1435] _cell_length_c [8.4639] _cell_angle_alpha [90.0000] _cell_angle_beta [125.8650] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [MgH3Ir] _chemical_formula_sum '[Mg4 H12 Ir4]' _cell_volume [189.4911] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.2262 0.2373 0.0853 1 H H1 4 0.1479 0.5607 0.3367 1 Ir Ir2 4 0.2122 0.5904 0.8280 1 H H3 4 0.2586 0.6888 0.6621 1 H H4 4 0.4547 0.1876 0.4345 1 ]
ALEX_PBE
agm005869471
Ti(GaPd4)3
data_[Ti1Ga3Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9281] _cell_length_b [3.9281] _cell_length_c [15.6622] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ti(GaPd4)3] _chemical_formula_sum '[Ti1 Ga3 Pd12]' _cell_volume [241.6694] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.0000 0.0000 0.0000 1 Ga Ga1 2 0.0000 0.0000 0.2533 1 Ga Ga2 1 0.0000 0.0000 0.5000 1 Pd Pd3 4 0.0000 0.5000 0.1233 1 Pd Pd4 4 0.0000 0.5000 0.3747 1 Pd Pd5 2 0.5000 0.5000 0.2488 1 Pd Pd6 1 0.5000 0.5000 0.0000 1 Pd Pd7 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005412931
YAg4
data_[Y3Ag12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1698] _cell_length_b [3.1698] _cell_length_c [35.5634] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [YAg4] _chemical_formula_sum '[Y3 Ag12]' _cell_volume [309.4529] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 3 0.0000 0.0000 0.0000 1 Ag Ag1 6 0.0000 0.0000 0.1978 1 Ag Ag2 6 0.0000 0.0000 0.4053 1 ]
ALEX_PBE
agm004216637
Re2TcTe
data_[Re6Tc3Te3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Tc 1.9000 1.3500 0.7417 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.9588] _cell_length_b [2.9588] _cell_length_c [26.1447] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Re2TcTe] _chemical_formula_sum '[Re6 Tc3 Te3]' _cell_volume [198.2154] _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 [ Re Re0 6 0.0000 0.0000 0.2532 1 Tc Tc1 3 -0.0000 -0.0000 0.0000 1 Te Te2 3 0.0000 0.0000 0.5000 1 ]
OQMD
1493555
TbMnTlSeS2
data_[Tb4Mn4Tl4Se4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Mn 1.5500 1.4000 0.6483 Tl 1.6200 1.9000 1.3325 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.0564] _cell_length_b [14.4178] _cell_length_c [11.0321] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [TbMnTlSeS2] _chemical_formula_sum '[Tb4 Mn4 Tl4 Se4 S8]' _cell_volume [645.2067] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.5000 0.0000 1 Mn Mn1 4 0.0000 0.0434 0.7500 1 Tl Tl2 4 0.0000 0.2519 0.2500 1 Se Se3 4 0.0000 0.4331 0.7500 1 S S4 8 0.0000 0.1210 0.5644 1 ]
ALEX_PBE
agm003748673
PmMg4Zn
data_[Pm2Mg8Zn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [8.3730] _cell_length_b [4.3512] _cell_length_c [7.7637] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [PmMg4Zn] _chemical_formula_sum '[Pm2 Mg8 Zn2]' _cell_volume [282.8465] _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 0.2500 0.0000 0.8833 1 Mg Mg1 4 0.0584 0.5000 0.1896 1 Mg Mg2 2 0.0000 0.0000 0.5000 1 Mg Mg3 2 0.2500 0.5000 0.5534 1 Zn Zn4 2 0.2500 0.0000 0.2798 1 ]
ALEX_PBE
agm004878509
RbHg(PO4)2
data_[Rb1Hg1P2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Hg 2.0000 1.5000 1.2450 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [5.1623] _cell_length_b [5.1623] _cell_length_c [8.7493] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [RbHg(PO4)2] _chemical_formula_sum '[Rb1 Hg1 P2 O8]' _cell_volume [201.9278] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.0000 1 Hg Hg1 1 0.0000 0.0000 0.5000 1 P P2 2 0.3333 0.6667 0.7178 1 O O3 6 0.0563 0.3710 0.6652 1 O O4 2 0.3333 0.6667 0.8943 1 ]
ALEX_PBE
agm001397735
NpNbMoOs
data_[Np4Nb4Mo4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Nb 1.6000 1.4500 0.8200 Mo 2.1600 1.4500 0.7750 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5746] _cell_length_b [6.5746] _cell_length_c [6.5746] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NpNbMoOs] _chemical_formula_sum '[Np4 Nb4 Mo4 Os4]' _cell_volume [284.1898] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Np Np0 4 0.0000 0.0000 0.0000 1 Nb Nb1 4 0.0000 0.0000 0.5000 1 Mo Mo2 4 0.2500 0.2500 0.2500 1 Os Os3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm001375785
CaEuMgAu
data_[Ca4Eu4Mg4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Eu 1.2000 1.8500 1.1985 Mg 1.3100 1.5000 0.8600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6016] _cell_length_b [7.6016] _cell_length_c [7.6016] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaEuMgAu] _chemical_formula_sum '[Ca4 Eu4 Mg4 Au4]' _cell_volume [439.2543] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.2500 0.2500 0.7500 1 Eu Eu1 4 0.2500 0.2500 0.2500 1 Mg Mg2 4 0.0000 0.0000 0.0000 1 Au Au3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003343473
Sr2In3Ga5
data_[Sr2In3Ga5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.7196] _cell_length_b [4.7196] _cell_length_c [11.2717] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Sr2In3Ga5] _chemical_formula_sum '[Sr2 In3 Ga5]' _cell_volume [251.0688] _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 0.2705 1 In In1 2 0.0000 0.5000 0.8515 1 In In2 1 0.0000 0.0000 0.0000 1 Ga Ga3 2 0.0000 0.5000 0.6117 1 Ga Ga4 1 0.0000 0.0000 0.5000 1 Ga Ga5 1 0.5000 0.5000 0.0000 1 Ga Ga6 1 0.5000 0.5000 0.5000 1 ]
OQMD
1229707
NdH
data_[Nd1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.4236] _cell_length_b [3.4236] _cell_length_c [3.3609] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [NdH] _chemical_formula_sum '[Nd1 H1]' _cell_volume [34.1163] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.3333 0.6667 0.0000 1 H H1 1 0.6667 0.3333 0.5000 1 ]
OQMD
521253
ErGa2Sn
data_[Er4Ga8Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ga 1.8100 1.3000 0.7600 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1111] _cell_length_b [7.1111] _cell_length_c [7.1111] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ErGa2Sn] _chemical_formula_sum '[Er4 Ga8 Sn4]' _cell_volume [359.5977] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.0000 0.5000 1 Ga Ga1 8 0.2500 0.2500 0.2500 1 Sn Sn2 4 0.0000 0.0000 0.0000 1 ]
QE_TB
JQE-865054
ZrTl
data_[Zr8Tl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [6.4774] _cell_length_b [6.4774] _cell_length_c [6.4774] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [ZrTl] _chemical_formula_sum '[Zr8 Tl8]' _cell_volume [271.7731] _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 [ Zr Zr0 8 0.0000 0.0000 0.5000 1 Tl Tl1 8 0.0000 0.0000 0.0000 1 ]
MP
mp-35618
Lu10Ti6O27
data_[Lu20Ti12O54] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [12.7631] _cell_length_b [7.1524] _cell_length_c [12.2802] _cell_angle_alpha [90.0000] _cell_angle_beta [110.2363] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Lu10Ti6O27] _chemical_formula_sum '[Lu20 Ti12 O54]' _cell_volume [1051.8231] _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 [ Lu Lu0 4 0.4753 0.2463 0.7341 1 Lu Lu1 4 0.4952 0.2430 0.2513 1 Lu Lu2 2 0.0156 0.0000 0.9903 1 Lu Lu3 2 0.2405 0.5000 0.2696 1 Lu Lu4 2 0.2504 0.5000 0.7682 1 Lu Lu5 2 0.2562 0.0000 0.2383 1 Lu Lu6 2 0.4828 0.0000 0.9949 1 Lu Lu7 2 0.4853 0.0000 0.5047 1 Ti Ti8 4 0.2371 0.2447 0.4915 1 Ti Ti9 4 0.2420 0.2604 0.0056 1 Ti Ti10 2 0.2523 0.0000 0.7535 1 Ti Ti11 2 0.4974 0.5000 0.5061 1 O O12 4 0.0842 0.2836 0.9400 1 O O13 4 0.0882 0.2409 0.4779 1 O O14 4 0.1783 0.2074 0.3127 1 O O15 4 0.2638 0.1811 0.8655 1 O O16 4 0.2801 0.2533 0.6618 1 O O17 4 0.2934 0.2858 0.1692 1 O O18 4 0.4200 0.2942 0.5419 1 O O19 4 0.4432 0.2773 0.0639 1 O O20 2 0.0649 0.5000 0.1837 1 O O21 2 0.0699 0.5000 0.6905 1 O O22 2 0.0921 0.0000 0.6777 1 O O23 2 0.2024 0.0000 0.0481 1 O O24 2 0.2391 0.5000 0.4496 1 O O25 2 0.2593 0.5000 0.9508 1 O O26 2 0.3039 0.0000 0.4927 1 O O27 2 0.4159 0.0000 0.7961 1 O O28 2 0.4315 0.0000 0.3167 1 O O29 2 0.4331 0.5000 0.8106 1 O O30 2 0.4432 0.5000 0.3396 1 ]
ALEX_PBE
agm001637456
CoMoHOs2
data_[Co1Mo1H1Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Mo 2.1600 1.4500 0.7750 H 2.2000 0.2500 0.0000 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8977] _cell_length_b [3.8977] _cell_length_c [3.7534] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CoMoHOs2] _chemical_formula_sum '[Co1 Mo1 H1 Os2]' _cell_volume [57.0206] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.0000 0.0000 0.5000 1 Mo Mo1 1 0.5000 0.5000 0.5000 1 Os Os2 2 0.0000 0.5000 0.0000 1 H H3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001364807
AcPmGaCo
data_[Ac4Pm4Ga4Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pm 1.1300 1.8500 1.1100 Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4104] _cell_length_b [7.4104] _cell_length_c [7.4104] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcPmGaCo] _chemical_formula_sum '[Ac4 Pm4 Ga4 Co4]' _cell_volume [406.9369] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.2500 0.2500 0.7500 1 Pm Pm1 4 0.2500 0.2500 0.2500 1 Ga Ga2 4 0.0000 0.0000 0.5000 1 Co Co3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004904108
UCo(SbO4)2
data_[U2Co2Sb4O16] 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 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.9601] _cell_length_b [7.0440] _cell_length_c [6.5313] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [UCo(SbO4)2] _chemical_formula_sum '[U2 Co2 Sb4 O16]' _cell_volume [320.2125] _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 [ U U0 2 0.0000 0.0000 0.0000 1 Co Co1 2 0.0000 0.0000 0.5000 1 Sb Sb2 4 0.0000 0.5000 0.2602 1 O O3 8 0.1976 0.0000 0.2430 1 O O4 4 0.0000 0.3078 0.5000 1 O O5 4 0.0000 0.3157 0.0000 1 ]
ALEX_PBE
agm001681821
AsOsPbBr2
data_[As1Os1Pb1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Os 2.2000 1.3000 0.6730 Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2911] _cell_length_b [5.2911] _cell_length_c [4.6965] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AsOsPbBr2] _chemical_formula_sum '[As1 Os1 Pb1 Br2]' _cell_volume [131.4819] _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 [ As As0 1 0.0000 0.0000 0.5000 1 Os Os1 1 0.0000 0.0000 0.0000 1 Pb Pb2 1 0.5000 0.5000 0.5000 1 Br Br3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003658102
Dy5ErPb4
data_[Dy10Er2Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.6026] _cell_length_b [3.6498] _cell_length_c [9.7524] _cell_angle_alpha [90.0000] _cell_angle_beta [92.0003] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Dy5ErPb4] _chemical_formula_sum '[Dy10 Er2 Pb8]' _cell_volume [626.1738] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.1551 0.0000 0.7576 1 Dy Dy1 4 0.1907 0.0000 0.3885 1 Dy Dy2 2 0.0000 0.5000 0.5000 1 Er Er3 2 0.0000 0.5000 0.0000 1 Pb Pb4 4 0.0255 0.0000 0.2494 1 Pb Pb5 4 0.1815 0.5000 0.0681 1 ]
ALEX_PBE
agm004707727
SrNi3(CO3)4
data_[Sr3Ni9C12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ni 1.9100 1.3500 0.7400 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R32] _cell_length_a [9.6288] _cell_length_b [9.6288] _cell_length_c [7.9427] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [155] _chemical_formula_structural [SrNi3(CO3)4] _chemical_formula_sum '[Sr3 Ni9 C12 O36]' _cell_volume [637.7364] _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 Ni Ni1 9 0.0000 0.5451 0.0000 1 C C2 9 0.0000 0.4527 0.5000 1 C C3 3 0.0000 0.0000 0.5000 1 O O4 18 0.0111 0.2106 0.1900 1 O O5 9 0.0000 0.5892 0.5000 1 O O6 9 0.0000 0.8648 0.5000 1 ]