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8.78k
ALEX_PBE
agm004032477
Al2TeW
data_[Al2Te1W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Te 2.1000 1.4000 1.2933 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.4153] _cell_length_b [4.5557] _cell_length_c [4.6256] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Al2TeW] _chemical_formula_sum '[Al2 Te1 W1]' _cell_volume [71.9699] _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 [ Al Al0 1 0.0000 0.5000 0.0000 1 Al Al1 1 0.5000 0.5000 0.5000 1 Te Te2 1 0.5000 0.0000 0.0000 1 W W3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001768394
TlCuS2Cl
data_[Tl1Cu1S2Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4191] _cell_length_b [4.4191] _cell_length_c [6.5123] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TlCuS2Cl] _chemical_formula_sum '[Tl1 Cu1 S2 Cl1]' _cell_volume [127.1774] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.5000 0.5000 0.5000 1 Cu Cu1 1 0.0000 0.0000 0.0000 1 S S2 2 0.0000 0.5000 0.0000 1 Cl Cl3 1 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm003827487
MoAu2
data_[Mo1Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7621] _cell_length_b [4.7621] _cell_length_c [2.6618] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MoAu2] _chemical_formula_sum '[Mo1 Au2]' _cell_volume [60.3616] _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 [ Mo Mo0 1 0.0000 0.0000 0.0000 1 Au Au1 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004259820
K2YTc
data_[K4Y2Tc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Y 1.2200 1.8000 1.0400 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.3524] _cell_length_b [6.6879] _cell_length_c [13.3791] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [K2YTc] _chemical_formula_sum '[K4 Y2 Tc2]' _cell_volume [299.9624] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.9964 1 K K1 2 0.0000 0.5000 0.8040 1 Y Y2 2 0.0000 0.5000 0.1734 1 Tc Tc3 2 0.0000 0.0000 0.5262 1 ]
ALEX_SCAN
agm003176735
CrCuRh2
data_[Cr1Cu1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cu 1.9000 1.3500 0.8200 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.9752] _cell_length_b [2.9752] _cell_length_c [5.7192] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CrCuRh2] _chemical_formula_sum '[Cr1 Cu1 Rh2]' _cell_volume [50.6243] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.0000 0.0000 0.0000 1 Cu Cu1 1 0.0000 0.0000 0.5000 1 Rh Rh2 2 0.5000 0.5000 0.2469 1 ]
ALEX_PBE
agm005917050
LaMg2Ag9
data_[La4Mg8Ag36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [11.4014] _cell_length_b [11.4014] _cell_length_c [7.4299] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [LaMg2Ag9] _chemical_formula_sum '[La4 Mg8 Ag36]' _cell_volume [965.8336] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.5000 1 Mg Mg1 8 0.0000 0.2500 0.1250 1 Ag Ag2 32 0.1216 0.2041 0.8038 1 Ag Ag3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003560906
PmPr3P4
data_[Pm2Pr6P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [8.3732] _cell_length_b [11.8352] _cell_length_c [4.1891] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [PmPr3P4] _chemical_formula_sum '[Pm2 Pr6 P8]' _cell_volume [415.1368] _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 0.2500 0.2500 0.5000 1 Pm Pm1 2 0.0000 0.0000 0.0000 1 Pr Pr2 2 0.0000 0.5000 0.0000 1 P P3 4 0.0000 0.2485 0.0000 1 P P4 4 0.2473 0.0000 0.5000 1 ]
OQMD
1744514
Sn(PtSe2)2
data_[Sn2Pt4Se8] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [5.5982] _cell_length_b [5.5982] _cell_length_c [11.3571] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [Sn(PtSe2)2] _chemical_formula_sum '[Sn2 Pt4 Se8]' _cell_volume [355.9267] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 2 0.0000 0.0000 0.0000 1 Pt Pt1 2 0.0000 0.0000 0.5000 1 Pt Pt2 2 0.0000 0.5000 0.7500 1 Se Se3 8 0.2092 0.7486 0.3564 1 ]
ALEX_PBE
agm005159609
Sr2HfMnS5
data_[Sr8Hf4Mn4S20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Hf 1.3000 1.5500 0.8500 Mn 1.5500 1.4000 0.6483 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [3.9224] _cell_length_b [17.1950] _cell_length_c [12.4924] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Sr2HfMnS5] _chemical_formula_sum '[Sr8 Hf4 Mn4 S20]' _cell_volume [842.5655] _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 0.1032 0.6732 1 Sr Sr1 4 0.0000 0.1259 0.3123 1 Hf Hf2 4 0.0000 0.2114 0.0227 1 Mn Mn3 4 0.0000 0.4369 0.4420 1 S S4 4 0.0000 0.0634 0.0514 1 S S5 4 0.0000 0.2808 0.6599 1 S S6 4 0.0000 0.3018 0.3834 1 S S7 4 0.0000 0.3557 0.0006 1 S S8 4 0.0000 0.4997 0.2785 1 ]
ALEX_PBE
agm003296553
Tb3Te
data_[Tb6Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.5311] _cell_length_b [3.8695] _cell_length_c [8.5013] _cell_angle_alpha [90.0000] _cell_angle_beta [95.1353] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Tb3Te] _chemical_formula_sum '[Tb6 Te2]' _cell_volume [246.7459] _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 0.1418 0.2500 0.3962 1 Tb Tb1 2 0.2483 0.7500 0.0625 1 Tb Tb2 2 0.4239 0.7500 0.6634 1 Te Te3 2 0.1286 0.2500 0.7861 1 ]
ALEX_PBE
agm001633128
Rb2BiPtN
data_[Rb2Bi1Pt1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Bi 2.0200 1.6000 1.0350 Pt 2.2800 1.3500 0.8050 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.7457] _cell_length_b [6.7457] _cell_length_c [3.6714] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Rb2BiPtN] _chemical_formula_sum '[Rb2 Bi1 Pt1 N1]' _cell_volume [167.0686] _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 2 0.0000 0.5000 0.0000 1 Bi Bi1 1 0.0000 0.0000 0.5000 1 Pt Pt2 1 0.5000 0.5000 0.5000 1 N N3 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm004706538
Ac4Np(WN4)3
data_[Ac8Np2W6N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Np 1.3600 1.7500 1.0000 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [8.2333] _cell_length_b [8.2333] _cell_length_c [8.2333] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [Ac4Np(WN4)3] _chemical_formula_sum '[Ac8 Np2 W6 N24]' _cell_volume [558.1087] _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 Np Np1 2 0.0000 0.0000 0.0000 1 W W2 6 0.0000 0.0000 0.5000 1 N N3 12 0.0000 0.0000 0.2545 1 N N4 12 0.0000 0.2500 0.5000 1 ]
ALEX_PBE
agm002957193
La2TaAs2
data_[La4Ta2As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ta 1.5000 1.4500 0.8200 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.3431] _cell_length_b [7.3431] _cell_length_c [4.4793] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [La2TaAs2] _chemical_formula_sum '[La4 Ta2 As4]' _cell_volume [241.5276] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.1641 0.6641 0.5000 1 Ta Ta1 2 0.0000 0.0000 0.0000 1 As As2 4 0.1524 0.3476 0.0000 1 ]
ALEX_PBE
agm003305353
Er2Tm2Te3
data_[Er4Tm4Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.1511] _cell_length_b [4.0731] _cell_length_c [7.2825] _cell_angle_alpha [90.0000] _cell_angle_beta [101.5167] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Er2Tm2Te3] _chemical_formula_sum '[Er4 Tm4 Te6]' _cell_volume [411.3103] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.1085 0.0000 0.4049 1 Tm Tm1 4 0.1147 0.5000 0.8191 1 Te Te2 4 0.2319 0.5000 0.2360 1 Te Te3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005686621
Ba3Mg8Cd3
data_[Ba6Mg16Cd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.1592] _cell_length_b [11.0493] _cell_length_c [15.0174] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ba3Mg8Cd3] _chemical_formula_sum '[Ba6 Mg16 Cd6]' _cell_volume [856.0784] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.1850 1 Ba Ba1 2 0.0000 0.0000 0.5000 1 Mg Mg2 8 0.0000 0.2873 0.3860 1 Mg Mg3 8 0.0000 0.3488 0.1795 1 Cd Cd4 4 0.0000 0.2304 0.0000 1 Cd Cd5 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005444578
YZr2
data_[Y2Zr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.1884] _cell_length_b [5.1884] _cell_length_c [6.5358] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [YZr2] _chemical_formula_sum '[Y2 Zr4]' _cell_volume [152.3718] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.3333 0.6667 0.2500 1 Zr Zr1 2 0.0000 0.0000 0.0000 1 Zr Zr2 2 0.3333 0.6667 0.7500 1 ]
ALEX_PBE
agm004249313
Fe2PtRh
data_[Fe4Pt2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.7533] _cell_length_b [3.7533] _cell_length_c [7.8190] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [Fe2PtRh] _chemical_formula_sum '[Fe4 Pt2 Rh2]' _cell_volume [110.1461] _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 Fe Fe1 2 0.0000 0.5000 0.7500 1 Pt Pt2 2 0.0000 0.0000 0.5000 1 Rh Rh3 2 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm001326198
TbGdZnCd
data_[Tb4Gd4Zn4Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Gd 1.2000 1.8000 1.0750 Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3783] _cell_length_b [7.3783] _cell_length_c [7.3783] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbGdZnCd] _chemical_formula_sum '[Tb4 Gd4 Zn4 Cd4]' _cell_volume [401.6764] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.5000 1 Gd Gd1 4 0.0000 0.0000 0.0000 1 Zn Zn2 4 0.2500 0.2500 0.2500 1 Cd Cd3 4 0.2500 0.2500 0.7500 1 ]
OQMD
1740795
PbCl4
data_[Pb2Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [6.4812] _cell_length_b [7.4669] _cell_length_c [6.4216] _cell_angle_alpha [90.0000] _cell_angle_beta [109.6985] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [PbCl4] _chemical_formula_sum '[Pb2 Cl8]' _cell_volume [292.5821] _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 [ Pb Pb0 2 0.0000 0.1657 0.7500 1 Cl Cl1 4 0.2343 0.1110 0.4903 1 Cl Cl2 4 0.2699 0.3709 0.9901 1 ]
ALEX_PBE
agm005072250
PmMgTlF6
data_[Pm4Mg4Tl4F24] 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 Tl 1.6200 1.9000 1.3325 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.3289] _cell_length_b [7.8955] _cell_length_c [10.2776] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [PmMgTlF6] _chemical_formula_sum '[Pm4 Mg4 Tl4 F24]' _cell_volume [594.7167] _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 0.0000 0.5000 1 Mg Mg1 4 0.2500 0.2500 0.7500 1 Tl Tl2 4 0.0000 0.2500 0.0785 1 F F3 16 0.2301 0.0671 0.8847 1 F F4 4 0.0000 0.2500 0.3875 1 F F5 4 0.0000 0.2500 0.6742 1 ]
ALEX_PBE
agm002699405
LaMgI2
data_[La4Mg4I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.0174] _cell_length_b [8.0174] _cell_length_c [8.0174] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LaMgI2] _chemical_formula_sum '[La4 Mg4 I8]' _cell_volume [515.3538] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.5000 1 Mg Mg1 4 0.0000 0.0000 0.0000 1 I I2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003389006
Pm(HoSc)2
data_[Pm8Ho16Sc16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ho 1.2300 1.7500 1.0410 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [5.6317] _cell_length_b [11.0673] _cell_length_c [21.3032] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [Pm(HoSc)2] _chemical_formula_sum '[Pm8 Ho16 Sc16]' _cell_volume [1327.7726] _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 [ Pm Pm0 8 0.0000 0.0000 0.5000 1 Ho Ho1 16 0.0000 0.1667 0.0000 1 Sc Sc2 16 0.1250 0.1250 0.6250 1 ]
ALEX_SCAN
agm002332146
Dy2PbCl2
data_[Dy2Pb1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.1529] _cell_length_b [4.1529] _cell_length_c [9.2632] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Dy2PbCl2] _chemical_formula_sum '[Dy2 Pb1 Cl2]' _cell_volume [138.3511] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.3333 0.6667 0.3050 1 Pb Pb1 1 0.0000 0.0000 0.5000 1 Cl Cl2 2 0.3333 0.6667 0.8492 1 ]
ALEX_PBE
agm003752121
MgPaHg4
data_[Mg2Pa2Hg8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Pa 1.5000 1.8000 1.0400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [16.0968] _cell_length_b [3.2755] _cell_length_c [5.5642] _cell_angle_alpha [90.0000] _cell_angle_beta [100.9720] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [MgPaHg4] _chemical_formula_sum '[Mg2 Pa2 Hg8]' _cell_volume [288.0112] _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 0.4131 0.0000 0.9506 1 Pa Pa1 2 0.0806 0.5000 0.5527 1 Hg Hg2 2 0.0727 0.0000 0.0467 1 Hg Hg3 2 0.2475 0.0000 0.4974 1 Hg Hg4 2 0.2520 0.5000 0.9988 1 Hg Hg5 2 0.4082 0.5000 0.4459 1 ]
ALEX_PBE
agm005124341
La2AlI
data_[La6Al3I3] 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 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.0181] _cell_length_b [4.0181] _cell_length_c [27.7452] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [La2AlI] _chemical_formula_sum '[La6 Al3 I3]' _cell_volume [387.9297] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 0.0000 0.0000 0.0767 1 La La1 3 0.0000 0.0000 0.2568 1 Al Al2 3 0.0000 0.0000 0.6668 1 I I3 3 0.0000 0.0000 0.4998 1 ]
ALEX_PBE
agm006128909
TmU5P6
data_[Tm2U10P12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 U 1.3800 1.7500 0.9913 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.8208] _cell_length_b [11.8252] _cell_length_c [6.8128] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5412] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TmU5P6] _chemical_formula_sum '[Tm2 U10 P12]' _cell_volume [517.8524] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 2 0.0000 0.0000 0.0000 1 U U1 4 0.0000 0.1662 0.5000 1 U U2 4 0.0000 0.3337 0.0000 1 U U3 2 0.0000 0.5000 0.5000 1 P P4 8 0.2499 0.1668 0.2495 1 P P5 4 0.2497 0.0000 0.7501 1 ]
ALEX_PBE
agm005565409
Sm5(TmSc)2
data_[Sm10Tm4Sc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Tm 1.2500 1.7500 1.0950 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.9171] _cell_length_b [4.9645] _cell_length_c [7.8835] _cell_angle_alpha [90.0000] _cell_angle_beta [108.6162] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm5(TmSc)2] _chemical_formula_sum '[Sm10 Tm4 Sc4]' _cell_volume [553.2736] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.1653 0.5000 0.0017 1 Sm Sm1 4 0.2220 0.0000 0.3369 1 Sm Sm2 2 0.0000 0.0000 0.0000 1 Tm Tm3 4 0.1069 0.0000 0.6633 1 Sc Sc4 4 0.0540 0.5000 0.3411 1 ]
ALEX_PBE
agm004167464
Y2FeAg
data_[Y4Fe2Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Fe 1.8300 1.4000 0.8525 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.2451] _cell_length_b [4.2451] _cell_length_c [9.9002] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [Y2FeAg] _chemical_formula_sum '[Y4 Fe2 Ag2]' _cell_volume [178.4126] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.0000 0.0000 1 Y Y1 2 0.0000 0.5000 0.7500 1 Fe Fe2 2 0.0000 0.5000 0.2500 1 Ag Ag3 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005587623
AlTl17Hg11
data_[Al2Tl34Hg22] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [11.8906] _cell_length_b [17.2045] _cell_length_c [10.0790] _cell_angle_alpha [90.0000] _cell_angle_beta [125.6037] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [AlTl17Hg11] _chemical_formula_sum '[Al2 Tl34 Hg22]' _cell_volume [1676.4506] _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 [ Al Al0 2 0.3588 0.5000 0.2323 1 Tl Tl1 4 0.0284 0.3027 0.3262 1 Tl Tl2 4 0.0363 0.3403 0.9924 1 Tl Tl3 4 0.1878 0.1950 0.6849 1 Tl Tl4 4 0.3269 0.6745 0.0049 1 Tl Tl5 4 0.3364 0.3379 0.3775 1 Tl Tl6 4 0.4272 0.1637 0.5957 1 Tl Tl7 2 0.1192 0.5000 0.2720 1 Tl Tl8 2 0.3324 0.0000 0.7198 1 Tl Tl9 2 0.3683 0.0000 0.3586 1 Tl Tl10 2 0.4980 0.5000 0.9954 1 Tl Tl11 2 0.4990 0.5000 0.6367 1 Hg Hg12 4 0.0935 0.0949 0.3638 1 Hg Hg13 4 0.1876 0.1745 0.1732 1 Hg Hg14 4 0.1966 0.4124 0.6390 1 Hg Hg15 4 0.2915 0.0874 0.0002 1 Hg Hg16 4 0.4722 0.3293 0.7853 1 Hg Hg17 2 0.1555 0.5000 0.8992 1 ]
ALEX_PBE
agm003628127
LiErSi2
data_[Li4Er4Si8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Er 1.2400 1.7500 1.0300 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.5665] _cell_length_b [4.0926] _cell_length_c [10.7327] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [LiErSi2] _chemical_formula_sum '[Li4 Er4 Si8]' _cell_volume [288.4322] _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 0.1399 0.7500 0.0535 1 Er Er1 4 0.1506 0.7500 0.3426 1 Si Si2 4 0.0282 0.7500 0.8325 1 Si Si3 4 0.1717 0.7500 0.6305 1 ]
ALEX_PBE
agm003520031
Ba(InHg4)2
data_[Ba1In2Hg8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [7.4943] _cell_length_b [7.4943] _cell_length_c [6.4007] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ba(InHg4)2] _chemical_formula_sum '[Ba1 In2 Hg8]' _cell_volume [359.4900] _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 In In1 2 0.0000 0.5000 0.0000 1 Hg Hg2 8 0.2923 0.2923 0.2581 1 ]
ALEX_PBE
agm004276924
Ba2BePb
data_[Ba2Be1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Be 1.5700 1.0500 0.5900 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.1296] _cell_length_b [5.5363] _cell_length_c [7.1349] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Ba2BePb] _chemical_formula_sum '[Ba2 Be1 Pb1]' _cell_volume [163.1227] _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 0.9192 1 Ba Ba1 1 0.5000 0.5000 0.3362 1 Be Be2 1 0.0000 0.0000 0.4361 1 Pb Pb3 1 0.5000 0.5000 0.8085 1 ]
ALEX_PBE
agm004403380
KMgPt2
data_[K2Mg2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mg 1.3100 1.5000 0.8600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.3355] _cell_length_b [4.3355] _cell_length_c [8.2032] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [KMgPt2] _chemical_formula_sum '[K2 Mg2 Pt4]' _cell_volume [154.1895] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.5000 1 Mg Mg1 2 0.0000 0.0000 0.0000 1 Pt Pt2 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm001820588
Ga12Bi3I5
data_[Ga96Bi24I40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Bi 2.0200 1.6000 1.0350 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [17.9961] _cell_length_b [17.9961] _cell_length_c [17.9961] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Ga12Bi3I5] _chemical_formula_sum '[Ga96 Bi24 I40]' _cell_volume [5828.2214] _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 [ Ga Ga0 96 0.0015 0.0758 0.1574 1 Bi Bi1 24 0.0000 0.2500 0.1250 1 I I2 24 0.0000 0.2500 0.3750 1 I I3 16 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003646825
Li5HgBi4
data_[Li5Hg1Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Hg 2.0000 1.5000 1.2450 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3825] _cell_length_b [3.3825] _cell_length_c [20.0718] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Li5HgBi4] _chemical_formula_sum '[Li5 Hg1 Bi4]' _cell_volume [229.6486] _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 0.5000 0.5000 0.0841 1 Li Li1 2 0.5000 0.5000 0.2901 1 Li Li2 1 0.5000 0.5000 0.5000 1 Hg Hg3 1 0.0000 0.0000 0.0000 1 Bi Bi4 2 0.0000 0.0000 0.1852 1 Bi Bi5 2 0.0000 0.0000 0.3952 1 ]
ALEX_PBE
agm005831359
SmPd3Pt
data_[Sm4Pd12Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.6984] _cell_length_b [4.4401] _cell_length_c [5.3569] _cell_angle_alpha [90.0000] _cell_angle_beta [90.9894] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [SmPd3Pt] _chemical_formula_sum '[Sm4 Pd12 Pt4]' _cell_volume [373.3383] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.1342 0.5000 0.2859 1 Pd Pd1 4 0.1586 0.0000 0.7120 1 Pd Pd2 4 0.2473 0.5000 0.8317 1 Pd Pd3 2 0.0000 0.0000 0.0000 1 Pd Pd4 2 0.0000 0.0000 0.5000 1 Pt Pt5 4 0.0578 0.5000 0.7720 1 ]
ALEX_SCAN
agm005412990
Rh2AuCl2
data_[Rh4Au2Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rh 2.2800 1.3500 0.7450 Au 2.5400 1.3500 1.0700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.5187] _cell_length_b [4.5187] _cell_length_c [8.3377] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Rh2AuCl2] _chemical_formula_sum '[Rh4 Au2 Cl4]' _cell_volume [170.2449] _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 [ Rh Rh0 4 0.0000 0.5000 0.2500 1 Au Au1 2 0.0000 0.0000 0.0000 1 Cl Cl2 4 0.0000 0.0000 0.3333 1 ]
ALEX_PBE
agm001294014
HfTiReW
data_[Hf4Ti4Re4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ti 1.5400 1.4000 0.8517 Re 1.9000 1.3500 0.7125 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4444] _cell_length_b [6.4444] _cell_length_c [6.4444] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HfTiReW] _chemical_formula_sum '[Hf4 Ti4 Re4 W4]' _cell_volume [267.6335] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.2500 0.2500 0.2500 1 Ti Ti1 4 0.0000 0.0000 0.5000 1 Re Re2 4 0.0000 0.0000 0.0000 1 W W3 4 0.2500 0.2500 0.7500 1 ]
OQMD
1535847
Ba6ZrMo2
data_[Ba6Zr1Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zr 1.3300 1.5500 0.8600 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.0046] _cell_length_b [6.0046] _cell_length_c [12.0444] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ba6ZrMo2] _chemical_formula_sum '[Ba6 Zr1 Mo2]' _cell_volume [434.2570] _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 4 0.0000 0.5000 0.2393 1 Ba Ba1 1 0.5000 0.5000 0.0000 1 Ba Ba2 1 0.5000 0.5000 0.5000 1 Zr Zr3 1 0.0000 0.0000 0.0000 1 Mo Mo4 2 0.5000 0.5000 0.2486 1 ]
ALEX_PBE
agm005035900
RbTlBiTe3
data_[Rb2Tl2Bi2Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tl 1.6200 1.9000 1.3325 Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [9.6723] _cell_length_b [4.7060] _cell_length_c [11.2691] _cell_angle_alpha [90.0000] _cell_angle_beta [105.7719] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [RbTlBiTe3] _chemical_formula_sum '[Rb2 Tl2 Bi2 Te6]' _cell_volume [493.6350] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.2248 0.7500 0.2599 1 Tl Tl1 2 0.0746 0.7500 0.6228 1 Bi Bi2 2 0.3234 0.2500 0.8823 1 Te Te3 2 0.1059 0.7500 0.9010 1 Te Te4 2 0.2469 0.2500 0.5601 1 Te Te5 2 0.4676 0.2500 0.1561 1 ]
OQMD
1050095
CaPdSO
data_[Ca4Pd4S4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pd 2.2000 1.4000 0.8462 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [4.7118] _cell_length_b [7.1365] _cell_length_c [8.1560] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [57] _chemical_formula_structural [CaPdSO] _chemical_formula_sum '[Ca4 Pd4 S4 O4]' _cell_volume [274.2539] _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 0.1580 0.5045 0.2500 1 Pd Pd1 4 0.4698 0.7500 0.0000 1 S S2 4 0.0347 0.2500 0.0000 1 O O3 4 0.4375 0.6839 0.7500 1 ]
ALEX_PBE
agm005962231
Nd4TlIn3
data_[Nd4Tl1In3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8801] _cell_length_b [3.8801] _cell_length_c [15.5704] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Nd4TlIn3] _chemical_formula_sum '[Nd4 Tl1 In3]' _cell_volume [234.4113] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.0000 0.1274 1 Nd Nd1 2 0.0000 0.0000 0.3762 1 Tl Tl2 1 0.5000 0.5000 0.0000 1 In In3 2 0.5000 0.5000 0.2516 1 In In4 1 0.5000 0.5000 0.5000 1 ]
OQMD
1552465
PrAl3PdPt
data_[Pr1Al3Pd1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Al 1.6100 1.2500 0.6750 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [5.5093] _cell_length_b [5.5093] _cell_length_c [4.2198] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [PrAl3PdPt] _chemical_formula_sum '[Pr1 Al3 Pd1 Pt1]' _cell_volume [110.9207] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 1 0.6667 0.3333 0.0000 1 Al Al1 3 0.1672 0.3345 0.5000 1 Pd Pd2 1 0.0000 0.0000 0.0000 1 Pt Pt3 1 0.3333 0.6667 0.0000 1 ]
OQMD
563360
PrZrTi2
data_[Pr4Zr4Ti8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Zr 1.3300 1.5500 0.8600 Ti 1.5400 1.4000 0.8517 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0654] _cell_length_b [7.0654] _cell_length_c [7.0654] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PrZrTi2] _chemical_formula_sum '[Pr4 Zr4 Ti8]' _cell_volume [352.7045] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.0000 0.5000 1 Zr Zr1 4 0.0000 0.0000 0.0000 1 Ti Ti2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004518502
Ca2Al4Zn3Pt
data_[Ca2Al4Zn3Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.2320] _cell_length_b [4.2320] _cell_length_c [10.8705] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ca2Al4Zn3Pt] _chemical_formula_sum '[Ca2 Al4 Zn3 Pt1]' _cell_volume [194.6838] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.5000 0.7554 1 Al Al1 2 0.0000 0.5000 0.1263 1 Al Al2 1 0.0000 0.0000 0.5000 1 Al Al3 1 0.5000 0.5000 0.5000 1 Zn Zn4 2 0.0000 0.5000 0.3578 1 Zn Zn5 1 0.5000 0.5000 0.0000 1 Pt Pt6 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006003304
Sm(SnCl4)2
data_[Sm2Sn4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Sn 1.9600 1.4500 0.8300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.0542] _cell_length_b [10.0531] _cell_length_c [6.8153] _cell_angle_alpha [90.0000] _cell_angle_beta [105.5647] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm(SnCl4)2] _chemical_formula_sum '[Sm2 Sn4 Cl16]' _cell_volume [729.6028] _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 2 0.0000 0.0000 0.0000 1 Sn Sn1 4 0.1949 0.5000 0.5101 1 Cl Cl2 8 0.1525 0.1790 0.2571 1 Cl Cl3 4 0.0480 0.5000 0.7553 1 Cl Cl4 4 0.1577 0.0000 0.7652 1 ]
ALEX_SCAN
agm003923214
YNiOs2
data_[Y2Ni2Os4] 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 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8209] _cell_length_b [3.8209] _cell_length_c [8.5982] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [YNiOs2] _chemical_formula_sum '[Y2 Ni2 Os4]' _cell_volume [125.5242] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.0000 0.5000 1 Ni Ni1 2 0.0000 0.0000 0.0000 1 Os Os2 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm003023508
Ti2Pd2W
data_[Ti4Pd4W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Pd 2.2000 1.4000 0.8462 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.4767] _cell_length_b [7.4767] _cell_length_c [2.8680] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ti2Pd2W] _chemical_formula_sum '[Ti4 Pd4 W2]' _cell_volume [160.3270] _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 [ Ti Ti0 4 0.1739 0.6739 0.5000 1 Pd Pd1 4 0.1276 0.3724 0.0000 1 W W2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004982020
La6DyHo2Tm
data_[La24Dy4Ho8Tm4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.3143] _cell_length_b [15.4586] _cell_length_c [9.7736] _cell_angle_alpha [90.0000] _cell_angle_beta [98.4334] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [La6DyHo2Tm] _chemical_formula_sum '[La24 Dy4 Ho8 Tm4]' _cell_volume [1392.0508] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 8 0.0647 0.1749 0.9487 1 La La1 8 0.0981 0.3935 0.1195 1 La La2 8 0.2182 0.2206 0.3057 1 Dy Dy3 4 0.0000 0.0254 0.2500 1 Ho Ho4 8 0.2452 0.0470 0.5457 1 Tm Tm5 4 0.0000 0.4126 0.7500 1 ]
ALEX_PBE
agm003702692
ScCu7Pd12
data_[Sc3Cu21Pd36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [10.2297] _cell_length_b [10.2297] _cell_length_c [10.6173] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ScCu7Pd12] _chemical_formula_sum '[Sc3 Cu21 Pd36]' _cell_volume [962.2190] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 3 0.0000 0.0000 0.0000 1 Cu Cu1 18 0.1021 0.2043 0.8279 1 Cu Cu2 3 0.0000 0.0000 0.5000 1 Pd Pd3 18 0.0248 0.5124 0.7342 1 Pd Pd4 18 0.0960 0.1919 0.3385 1 ]
ALEX_PBE
agm001556860
GaReSn2C
data_[Ga1Re1Sn2C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Re 1.9000 1.3500 0.7125 Sn 1.9600 1.4500 0.8300 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1737] _cell_length_b [5.1737] _cell_length_c [4.6695] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [GaReSn2C] _chemical_formula_sum '[Ga1 Re1 Sn2 C1]' _cell_volume [124.9890] _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 [ Ga Ga0 1 0.0000 0.0000 0.0000 1 Re Re1 1 0.0000 0.0000 0.5000 1 Sn Sn2 2 0.0000 0.5000 0.0000 1 C C3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004688375
Dy8C3Se3N
data_[Dy24C9Se9N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 C 2.5500 0.7000 0.3000 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.4159] _cell_length_b [7.4159] _cell_length_c [19.6294] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Dy8C3Se3N] _chemical_formula_sum '[Dy24 C9 Se9 N3]' _cell_volume [934.9101] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 18 0.0019 0.5010 0.2660 1 Dy Dy1 6 0.0000 0.0000 0.2653 1 C C2 9 0.0000 0.5000 0.0000 1 Se Se3 9 0.0000 0.5000 0.5000 1 N N4 3 -0.0000 -0.0000 0.0000 1 ]
OQMD
1234937
ErNi
data_[Er3Ni3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6758] _cell_length_b [3.6758] _cell_length_c [10.1394] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ErNi] _chemical_formula_sum '[Er3 Ni3]' _cell_volume [118.6436] _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 [ Er Er0 3 0.0000 0.0000 0.0000 1 Ni Ni1 3 -0.0000 -0.0000 0.5000 1 ]
OQMD
895586
PuNpGe
data_[Pu4Np4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Np 1.3600 1.7500 1.0000 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7165] _cell_length_b [6.7165] _cell_length_c [6.7165] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PuNpGe] _chemical_formula_sum '[Pu4 Np4 Ge4]' _cell_volume [302.9861] _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 [ Pu Pu0 4 0.0000 0.0000 0.0000 1 Np Np1 4 0.2500 0.2500 0.2500 1 Ge Ge2 4 0.2500 0.2500 0.7500 1 ]
ALEX_SCAN
agm002333880
CrCoAs
data_[Cr4Co4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Co 1.8800 1.3500 0.7683 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.4445] _cell_length_b [5.4445] _cell_length_c [5.4445] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CrCoAs] _chemical_formula_sum '[Cr4 Co4 As4]' _cell_volume [161.3932] _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 Co Co1 4 0.2500 0.2500 0.2500 1 As As2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003826185
MoRh2Cl
data_[Mo2Rh4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 Rh 2.2800 1.3500 0.7450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.8697] _cell_length_b [4.5099] _cell_length_c [9.4246] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [MoRh2Cl] _chemical_formula_sum '[Mo2 Rh4 Cl2]' _cell_volume [121.9737] _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 [ Mo Mo0 2 0.0000 0.5000 0.2300 1 Rh Rh1 2 0.0000 0.0000 0.9736 1 Rh Rh2 2 0.0000 0.5000 0.7749 1 Cl Cl3 2 0.0000 0.0000 0.5215 1 ]
ALEX_PBE
agm006056318
Ba6SrCa8
data_[Ba18Sr3Ca24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [10.2076] _cell_length_b [10.2076] _cell_length_c [25.3817] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Ba6SrCa8] _chemical_formula_sum '[Ba18 Sr3 Ca24]' _cell_volume [2290.3325] _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 [ Ba Ba0 18 0.0119 0.7681 0.7133 1 Sr Sr1 3 0.0000 0.0000 0.0000 1 Ca Ca2 18 0.0557 0.2562 0.1338 1 Ca Ca3 6 0.0000 0.0000 0.4258 1 ]
ALEX_PBE
agm001669320
InAgBRh2
data_[In1Ag1B1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 B 2.0400 0.8500 0.4100 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1635] _cell_length_b [4.1635] _cell_length_c [4.3549] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [InAgBRh2] _chemical_formula_sum '[In1 Ag1 B1 Rh2]' _cell_volume [75.4889] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 1 0.5000 0.5000 0.5000 1 Ag Ag1 1 0.0000 0.0000 0.5000 1 B B2 1 0.0000 0.0000 0.0000 1 Rh Rh3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm006123518
PrHo5Se6
data_[Pr2Ho10Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ho 1.2300 1.7500 1.0410 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.0609] _cell_length_b [12.2903] _cell_length_c [7.0984] _cell_angle_alpha [90.0000] _cell_angle_beta [109.3802] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [PrHo5Se6] _chemical_formula_sum '[Pr2 Ho10 Se12]' _cell_volume [581.0974] _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 2 0.0000 0.0000 0.0000 1 Ho Ho1 4 0.0000 0.1579 0.5000 1 Ho Ho2 4 0.0000 0.3350 0.0000 1 Ho Ho3 2 0.0000 0.5000 0.5000 1 Se Se4 8 0.2413 0.3267 0.7418 1 Se Se5 4 0.2386 0.5000 0.2517 1 ]
ALEX_PBE
agm004384654
CrPW2
data_[Cr1P1W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.9646] _cell_length_b [3.8932] _cell_length_c [4.9459] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [CrPW2] _chemical_formula_sum '[Cr1 P1 W2]' _cell_volume [57.0825] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.0000 0.0000 0.5124 1 P P1 1 0.5000 0.5000 0.7460 1 W W2 1 0.0000 0.0000 0.9845 1 W W3 1 0.5000 0.5000 0.2571 1 ]
ALEX_PBE
agm005905197
Mn(ZnPd)3
data_[Mn3Zn9Pd9] 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 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.6280] _cell_length_b [8.6280] _cell_length_c [5.2700] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Mn(ZnPd)3] _chemical_formula_sum '[Mn3 Zn9 Pd9]' _cell_volume [339.7551] _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 [ Mn Mn0 3 -0.0000 -0.0000 0.5000 1 Zn Zn1 9 0.0000 0.5000 0.5000 1 Pd Pd2 9 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004340062
CaHgOs
data_[Ca1Hg1Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Hg 2.0000 1.5000 1.2450 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.9519] _cell_length_b [4.9519] _cell_length_c [2.8796] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [CaHgOs] _chemical_formula_sum '[Ca1 Hg1 Os1]' _cell_volume [61.1517] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.5000 1 Hg Hg1 1 0.6667 0.3333 0.0000 1 Os Os2 1 0.3333 0.6667 0.0000 1 ]
ALEX_SCAN
agm002154308
Hf3Pt
data_[Hf6Pt2] 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 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [5.3237] _cell_length_b [5.3237] _cell_length_c [5.3237] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [Hf3Pt] _chemical_formula_sum '[Hf6 Pt2]' _cell_volume [150.8857] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 6 0.0000 0.5000 0.2500 1 Pt Pt1 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003861149
MgBe2Hg
data_[Mg1Be2Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Be 1.5700 1.0500 0.5900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.1251] _cell_length_b [4.2074] _cell_length_c [4.8288] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [MgBe2Hg] _chemical_formula_sum '[Mg1 Be2 Hg1]' _cell_volume [63.4907] _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 [ Mg Mg0 1 0.0000 0.0000 0.0000 1 Be Be1 2 0.5000 0.5000 0.2341 1 Hg Hg2 1 0.5000 0.0000 0.5000 1 ]
ALEX_PBE
agm006087289
Pr(ReSe2)4
data_[Pr3Re12Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Re 1.9000 1.3500 0.7125 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.4739] _cell_length_b [7.4739] _cell_length_c [19.5164] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pr(ReSe2)4] _chemical_formula_sum '[Pr3 Re12 Se24]' _cell_volume [944.1028] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 3 -0.0000 -0.0000 0.5000 1 Re Re1 9 0.0000 0.5000 0.0000 1 Re Re2 3 0.0000 0.0000 0.0000 1 Se Se3 18 0.0096 0.5048 0.7380 1 Se Se4 6 0.0000 0.0000 0.2618 1 ]
ALEX_PBE
agm002936924
Cd2GaNi2
data_[Cd4Ga2Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8532] _cell_length_b [3.8532] _cell_length_c [12.1049] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cd2GaNi2] _chemical_formula_sum '[Cd4 Ga2 Ni4]' _cell_volume [179.7195] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.0000 0.5000 0.2500 1 Ga Ga1 2 0.0000 0.0000 0.0000 1 Ni Ni2 4 0.0000 0.0000 0.4072 1 ]
OQMD
542225
BaRe2Pb
data_[Ba4Re8Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Re 1.9000 1.3500 0.7125 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0420] _cell_length_b [7.0420] _cell_length_c [7.0420] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BaRe2Pb] _chemical_formula_sum '[Ba4 Re8 Pb4]' _cell_volume [349.2081] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.5000 1 Re Re1 8 0.2500 0.2500 0.2500 1 Pb Pb2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001269253
SmDyZn
data_[Sm1Dy1Zn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [5.0065] _cell_length_b [5.0065] _cell_length_c [3.7122] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [SmDyZn] _chemical_formula_sum '[Sm1 Dy1 Zn1]' _cell_volume [80.5791] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 1 0.6667 0.3333 0.3806 1 Dy Dy1 1 0.0000 0.0000 0.9253 1 Zn Zn2 1 0.3333 0.6667 0.6941 1 ]
OQMD
1234734
YbTi2
data_[Yb2Ti4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Ti 1.5400 1.4000 0.8517 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [5.0411] _cell_length_b [5.0411] _cell_length_c [5.7215] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [YbTi2] _chemical_formula_sum '[Yb2 Ti4]' _cell_volume [145.4002] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 2 0.0000 0.0000 0.0000 1 Ti Ti1 4 0.1414 0.8586 0.5000 1 ]
ALEX_SCAN
agm002937239
Ni2Sb2Pb
data_[Ni4Sb4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.3776] _cell_length_b [4.3776] _cell_length_c [10.6855] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ni2Sb2Pb] _chemical_formula_sum '[Ni4 Sb4 Pb2]' _cell_volume [204.7682] _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 0.2500 1 Sb Sb1 4 0.0000 0.0000 0.3621 1 Pb Pb2 2 0.0000 0.0000 0.0000 1 ]
OQMD
1434514
Na2NbReP6
data_[Na8Nb4Re4P24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Nb 1.6000 1.4500 0.8200 Re 1.9000 1.3500 0.7125 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.5363] _cell_length_b [9.5363] _cell_length_c [9.5363] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Na2NbReP6] _chemical_formula_sum '[Na8 Nb4 Re4 P24]' _cell_volume [867.2406] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 8 0.2500 0.2500 0.2500 1 Nb Nb1 4 0.0000 0.0000 0.5000 1 Re Re2 4 0.0000 0.0000 0.0000 1 P P3 24 0.0000 0.0000 0.2457 1 ]
ALEX_SCAN
agm002260465
CaLaSb
data_[Ca4La4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 La 1.1000 1.9500 1.1720 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.6514] _cell_length_b [4.6514] _cell_length_c [17.1578] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [CaLaSb] _chemical_formula_sum '[Ca4 La4 Sb4]' _cell_volume [371.2158] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.5000 0.0000 1 La La1 4 0.0000 0.0000 0.3223 1 Sb Sb2 4 0.0000 0.0000 0.1336 1 ]
OQMD
1218451
AuBr
data_[Au4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Au 2.5400 1.3500 1.0700 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1557] _cell_length_b [6.1557] _cell_length_c [6.1557] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AuBr] _chemical_formula_sum '[Au4 Br4]' _cell_volume [233.2587] _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 [ Au Au0 4 0.0000 0.0000 0.0000 1 Br Br1 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm005992672
Sc4AlZn2
data_[Sc12Al3Zn6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.6937] _cell_length_b [4.6937] _cell_length_c [22.6209] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sc4AlZn2] _chemical_formula_sum '[Sc12 Al3 Zn6]' _cell_volume [431.5956] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 6 0.0000 0.0000 0.1306 1 Sc Sc1 6 0.0000 0.0000 0.3851 1 Al Al2 3 0.0000 0.0000 0.0000 1 Zn Zn3 6 0.0000 0.0000 0.2568 1 ]
ALEX_PBE
agm001402311
TbNdOsRh
data_[Tb4Nd4Os4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Nd 1.1400 1.8500 1.2765 Os 2.2000 1.3000 0.6730 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9657] _cell_length_b [6.9657] _cell_length_c [6.9657] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbNdOsRh] _chemical_formula_sum '[Tb4 Nd4 Os4 Rh4]' _cell_volume [337.9846] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.5000 1 Nd Nd1 4 0.0000 0.0000 0.0000 1 Os Os2 4 0.2500 0.2500 0.2500 1 Rh Rh3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm006020172
Be8NbTc3
data_[Be8Nb1Tc3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Nb 1.6000 1.4500 0.8200 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.4153] _cell_length_b [4.4153] _cell_length_c [7.2581] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [Be8NbTc3] _chemical_formula_sum '[Be8 Nb1 Tc3]' _cell_volume [122.5393] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 3 0.1646 0.3293 0.2448 1 Be Be1 3 0.5029 0.0057 0.7565 1 Be Be2 1 0.3333 0.6667 0.0019 1 Be Be3 1 0.3333 0.6667 0.4964 1 Nb Nb4 1 0.0000 0.0000 0.5617 1 Tc Tc5 1 0.0000 0.0000 0.9399 1 Tc Tc6 1 0.6667 0.3333 0.0611 1 Tc Tc7 1 0.6667 0.3333 0.4351 1 ]
ALEX_PBE
agm001306632
BaNaLiSi
data_[Ba4Na4Li4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3792] _cell_length_b [7.3792] _cell_length_c [7.3792] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaNaLiSi] _chemical_formula_sum '[Ba4 Na4 Li4 Si4]' _cell_volume [401.8138] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.2500 0.2500 0.7500 1 Na Na1 4 0.0000 0.0000 0.0000 1 Li Li2 4 0.0000 0.0000 0.5000 1 Si Si3 4 0.2500 0.2500 0.2500 1 ]
ALEX_SCAN
agm003173799
CaMgZn2
data_[Ca3Mg3Zn6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.3543] _cell_length_b [4.3543] _cell_length_c [16.5105] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [CaMgZn2] _chemical_formula_sum '[Ca3 Mg3 Zn6]' _cell_volume [271.0962] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 3 0.0000 0.0000 0.4839 1 Mg Mg1 3 0.0000 0.0000 0.2883 1 Zn Zn2 3 0.0000 0.0000 0.0335 1 Zn Zn3 3 0.0000 0.0000 0.6943 1 ]
OQMD
546152
CaSmBi2
data_[Ca4Sm4Bi8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sm 1.1700 1.8500 1.2290 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.8498] _cell_length_b [7.8498] _cell_length_c [7.8498] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CaSmBi2] _chemical_formula_sum '[Ca4 Sm4 Bi8]' _cell_volume [483.7052] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.5000 1 Sm Sm1 4 0.0000 0.0000 0.0000 1 Bi Bi2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005085528
KPaTlBr6
data_[K2Pa2Tl2Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pa 1.5000 1.8000 1.0400 Tl 1.6200 1.9000 1.3325 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [8.0878] _cell_length_b [8.0878] _cell_length_c [13.4838] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [KPaTlBr6] _chemical_formula_sum '[K2 Pa2 Tl2 Br12]' _cell_volume [763.8504] _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 0.3333 0.6667 0.2500 1 Pa Pa1 2 0.3333 0.6667 0.7500 1 Tl Tl2 2 0.0000 0.0000 0.0000 1 Br Br3 12 0.0477 0.3817 0.6299 1 ]
ALEX_SCAN
agm002175930
CsAs(PO4)2
data_[Cs1As1P2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 As 2.1800 1.1500 0.6600 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 [4.6823] _cell_length_b [4.6823] _cell_length_c [9.1801] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [CsAs(PO4)2] _chemical_formula_sum '[Cs1 As1 P2 O8]' _cell_volume [174.2985] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.0000 1 As As1 1 0.0000 0.0000 0.5000 1 P P2 2 0.3333 0.6667 0.6793 1 O O3 6 0.0424 0.7080 0.6183 1 O O4 2 0.3333 0.6667 0.8413 1 ]
OQMD
1230110
KZr
data_[K1Zr1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.2145] _cell_length_b [3.2145] _cell_length_c [6.9728] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [KZr] _chemical_formula_sum '[K1 Zr1]' _cell_volume [62.3987] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.0000 1 Zr Zr1 1 0.6667 0.3333 0.5000 1 ]
ALEX_PBE
agm004782646
CaNb2CrN4
data_[Ca4Nb8Cr4N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Nb 1.6000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.1552] _cell_length_b [10.8252] _cell_length_c [10.9343] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CaNb2CrN4] _chemical_formula_sum '[Ca4 Nb8 Cr4 N16]' _cell_volume [373.4632] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.3933 0.2500 1 Nb Nb1 8 0.0000 0.1314 0.0426 1 Cr Cr2 4 0.0000 0.3411 0.7500 1 N N3 8 0.0000 0.2315 0.6172 1 N N4 4 0.0000 0.0664 0.2500 1 N N5 4 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm006093405
Ag5TePd6
data_[Ag10Te2Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.3309] _cell_length_b [7.3931] _cell_length_c [12.7499] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ag5TePd6] _chemical_formula_sum '[Ag10 Te2 Pd12]' _cell_volume [408.2422] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 4 0.0000 0.0000 0.3417 1 Ag Ag1 4 0.0000 0.5000 0.3116 1 Ag Ag2 2 0.0000 0.5000 0.0000 1 Te Te3 2 0.0000 0.0000 0.0000 1 Pd Pd4 8 0.0000 0.2350 0.1607 1 Pd Pd5 4 0.0000 0.2741 0.5000 1 ]
ALEX_PBE
agm003368320
V5(Co6Ge)2
data_[V10Co24Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Co 1.8800 1.3500 0.7683 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.0259] _cell_length_b [4.9902] _cell_length_c [7.3157] _cell_angle_alpha [90.0000] _cell_angle_beta [108.9829] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [V5(Co6Ge)2] _chemical_formula_sum '[V10 Co24 Ge4]' _cell_volume [484.1896] _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 [ V V0 4 0.1435 0.5000 0.8810 1 V V1 4 0.2109 0.5000 0.4039 1 V V2 2 0.0000 0.0000 0.5000 1 Co Co3 8 0.1428 0.2527 0.6052 1 Co Co4 8 0.2039 0.2314 0.1324 1 Co Co5 4 0.0180 0.5000 0.3382 1 Co Co6 4 0.1026 0.0000 0.2859 1 Ge Ge7 4 0.0000 0.2505 0.0000 1 ]
ALEX_PBE
agm005179605
SmDyTmCd
data_[Sm1Dy1Tm1Cd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.5887] _cell_length_b [3.5887] _cell_length_c [9.0298] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [SmDyTmCd] _chemical_formula_sum '[Sm1 Dy1 Tm1 Cd1]' _cell_volume [116.2961] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 1 0.0000 0.0000 0.0735 1 Dy Dy1 1 0.5000 0.5000 0.7951 1 Tm Tm2 1 0.5000 0.5000 0.3485 1 Cd Cd3 1 0.0000 0.0000 0.5676 1 ]
ALEX_PBE
agm003518418
Pa(H4Ru)2
data_[Pa1H8Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 H 2.2000 0.2500 0.0000 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [3.7578] _cell_length_b [5.1673] _cell_length_c [5.6143] _cell_angle_alpha [114.8116] _cell_angle_beta [91.7460] _cell_angle_gamma [96.4757] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Pa(H4Ru)2] _chemical_formula_sum '[Pa1 H8 Ru2]' _cell_volume [97.9557] _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 [ Pa Pa0 1 0.5000 0.0000 0.0000 1 Ru Ru1 2 0.0177 0.5750 0.7791 1 H H2 2 0.0577 0.2744 0.8771 1 H H3 2 0.0701 0.2813 0.4429 1 H H4 2 0.4374 0.9266 0.4697 1 H H5 2 0.4745 0.4680 0.2463 1 ]
ALEX_PBE
agm002821593
SrCrPd2
data_[Sr4Cr4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cr 1.6600 1.4000 0.9400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.1650] _cell_length_b [5.1650] _cell_length_c [15.7226] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [SrCrPd2] _chemical_formula_sum '[Sr4 Cr4 Pd8]' _cell_volume [419.4269] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.0000 1 Cr Cr1 4 0.0000 0.0000 0.5000 1 Pd Pd2 8 0.0297 0.2500 0.6250 1 ]
ALEX_PBE
agm003903130
KAlPb2
data_[K3Al3Pb6] 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 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7241] _cell_length_b [3.7241] _cell_length_c [30.4732] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [KAlPb2] _chemical_formula_sum '[K3 Al3 Pb6]' _cell_volume [366.0159] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 3 0.0000 0.0000 0.5000 1 Al Al1 3 -0.0000 -0.0000 0.0000 1 Pb Pb2 6 0.0000 0.0000 0.2643 1 ]
ALEX_PBE
agm005566008
Cs2Cd2Br5
data_[Cs2Cd2Br5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cd 1.6900 1.5500 1.0900 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.6492] _cell_length_b [5.6492] _cell_length_c [11.2111] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cs2Cd2Br5] _chemical_formula_sum '[Cs2 Cd2 Br5]' _cell_volume [357.7783] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.0000 1 Cs Cs1 1 0.0000 0.0000 0.5000 1 Cd Cd2 2 0.5000 0.5000 0.2480 1 Br Br3 4 0.0000 0.5000 0.2185 1 Br Br4 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm002885910
Sc2HgPb
data_[Sc8Hg4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Hg 2.0000 1.5000 1.2450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.8459] _cell_length_b [7.8459] _cell_length_c [6.6118] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Sc2HgPb] _chemical_formula_sum '[Sc8 Hg4 Pb4]' _cell_volume [407.0080] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 8 0.2385 0.2500 0.6250 1 Hg Hg1 4 0.0000 0.0000 0.5000 1 Pb Pb2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003648840
Pm5In4Pd
data_[Pm5In4Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 In 1.7800 1.5500 0.9400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6286] _cell_length_b [3.6286] _cell_length_c [20.8049] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pm5In4Pd] _chemical_formula_sum '[Pm5 In4 Pd1]' _cell_volume [273.9347] _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 0.5000 0.5000 0.0850 1 Pm Pm1 2 0.5000 0.5000 0.2927 1 Pm Pm2 1 0.5000 0.5000 0.5000 1 In In3 2 0.0000 0.0000 0.1892 1 In In4 2 0.0000 0.0000 0.3965 1 Pd Pd5 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001183053
PrNdOs4
data_[Pr4Nd4Os16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7132] _cell_length_b [7.7132] _cell_length_c [7.7132] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PrNdOs4] _chemical_formula_sum '[Pr4 Nd4 Os16]' _cell_volume [458.8936] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.2500 0.2500 0.7500 1 Nd Nd1 4 0.0000 0.0000 0.5000 1 Os Os2 16 0.1250 0.3750 0.3750 1 ]
ALEX_PBE
agm003157096
SmCuNi
data_[Sm2Cu2Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.3981] _cell_length_b [3.3981] _cell_length_c [9.2284] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [SmCuNi] _chemical_formula_sum '[Sm2 Cu2 Ni2]' _cell_volume [106.5597] _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 2 0.0000 0.0000 0.2876 1 Cu Cu1 2 0.0000 0.0000 0.5901 1 Ni Ni2 2 0.0000 0.0000 0.9724 1 ]
ALEX_PBE
agm001194165
SrLu5
data_[Sr2Lu10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Lu 1.2700 1.7500 1.0010 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.7914] _cell_length_b [18.0778] _cell_length_c [3.7202] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [SrLu5] _chemical_formula_sum '[Sr2 Lu10]' _cell_volume [389.4881] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1 Lu Lu1 4 0.0000 0.1895 0.5000 1 Lu Lu2 4 0.0000 0.3468 0.0000 1 Lu Lu3 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm003645078
Na4ZnHg5
data_[Na4Zn1Hg5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zn 1.6500 1.3500 0.8800 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7324] _cell_length_b [3.7324] _cell_length_c [17.8570] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Na4ZnHg5] _chemical_formula_sum '[Na4 Zn1 Hg5]' _cell_volume [248.7586] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.1877 1 Na Na1 2 0.0000 0.0000 0.3969 1 Zn Zn2 1 0.0000 0.0000 0.0000 1 Hg Hg3 2 0.5000 0.5000 0.0868 1 Hg Hg4 2 0.5000 0.5000 0.2950 1 Hg Hg5 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004815889
AcLa2YSe4
data_[Ac1La2Y1Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.4429] _cell_length_b [4.2645] _cell_length_c [7.5061] _cell_angle_alpha [90.0000] _cell_angle_beta [109.0398] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [AcLa2YSe4] _chemical_formula_sum '[Ac1 La2 Y1 Se4]' _cell_volume [225.2108] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 1 0.0000 0.0000 0.0000 1 La La1 1 0.5000 0.0000 0.5000 1 La La2 1 0.5000 0.5000 0.0000 1 Y Y3 1 0.0000 0.5000 0.5000 1 Se Se4 2 0.2401 0.0000 0.7337 1 Se Se5 2 0.2498 0.5000 0.2638 1 ]
ALEX_PBE
agm001574716
LaSnRh2C
data_[La1Sn1Rh2C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sn 1.9600 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0084] _cell_length_b [5.0084] _cell_length_c [4.2595] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaSnRh2C] _chemical_formula_sum '[La1 Sn1 Rh2 C1]' _cell_volume [106.8471] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.5000 1 Sn Sn1 1 0.0000 0.0000 0.0000 1 Rh Rh2 2 0.0000 0.5000 0.0000 1 C C3 1 0.0000 0.0000 0.5000 1 ]
OQMD
932085
BeInSn
data_[Be4In4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3421] _cell_length_b [6.3421] _cell_length_c [6.3421] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BeInSn] _chemical_formula_sum '[Be4 In4 Sn4]' _cell_volume [255.0927] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.0000 0.0000 0.0000 1 In In1 4 0.2500 0.2500 0.7500 1 Sn Sn2 4 0.2500 0.2500 0.2500 1 ]
QE_TB
JQE-358918
NaCoF4
data_[Na1Co1F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Co 1.8800 1.3500 0.7683 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5951] _cell_length_b [3.5951] _cell_length_c [6.1326] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaCoF4] _chemical_formula_sum '[Na1 Co1 F4]' _cell_volume [79.2595] _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 0.0000 1 Co Co1 1 0.5000 0.5000 0.5000 1 F F2 2 0.0000 0.5000 0.5000 1 F F3 2 0.5000 0.5000 0.2060 1 ]