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alldb_clean

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8.78k
ALEX_PBE
agm003410518
Nd3GeH2
data_[Nd6Ge2H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ge 2.0100 1.2500 0.7700 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [5.0006] _cell_length_b [12.4853] _cell_length_c [3.9775] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [Nd3GeH2] _chemical_formula_sum '[Nd6 Ge2 H4]' _cell_volume [248.3313] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.3101 0.2436 1 Nd Nd1 2 0.0000 0.0000 0.6922 1 Ge Ge2 2 0.0000 0.5000 0.7614 1 H H3 4 0.0000 0.1956 0.7391 1 ]
ALEX_PBE
agm004939178
Ac2ScCrS6
data_[Ac4Sc2Cr2S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Sc 1.3600 1.6000 0.8850 Cr 1.6600 1.4000 0.9400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [6.7190] _cell_length_b [9.6611] _cell_length_c [6.9785] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [Ac2ScCrS6] _chemical_formula_sum '[Ac4 Sc2 Cr2 S12]' _cell_volume [452.9928] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.2225 0.2106 1 Sc Sc1 2 0.0000 0.0000 0.7214 1 Cr Cr2 2 0.0000 0.5000 0.7673 1 S S3 4 0.0000 0.2564 0.7736 1 S S4 4 0.2405 0.5000 0.0162 1 S S5 4 0.2427 0.0000 0.4560 1 ]
ALEX_PBE
agm003007091
Rb(SnP)2
data_[Rb2Sn4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.5482] _cell_length_b [8.5482] _cell_length_c [3.6812] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Rb(SnP)2] _chemical_formula_sum '[Rb2 Sn4 P4]' _cell_volume [268.9877] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.0000 0.0000 1 Sn Sn1 4 0.1328 0.6328 0.5000 1 P P2 4 0.1239 0.3761 0.0000 1 ]
ALEX_PBE
agm004458824
PdI
data_[Pd6I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pd 2.2000 1.4000 0.8462 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [4.3904] _cell_length_b [12.6665] _cell_length_c [6.3096] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [PdI] _chemical_formula_sum '[Pd6 I6]' _cell_volume [350.8842] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pd Pd0 4 0.0000 0.3165 0.9530 1 Pd Pd1 2 0.0000 0.0000 0.5507 1 I I2 4 0.0000 0.1653 0.2816 1 I I3 2 0.0000 0.5000 0.2132 1 ]
OQMD
1472210
RhC8
data_[Rh1C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rh 2.2800 1.3500 0.7450 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [4.9835] _cell_length_b [4.9835] _cell_length_c [3.8952] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [RhC8] _chemical_formula_sum '[Rh1 C8]' _cell_volume [83.7768] _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 [ Rh Rh0 1 0.0000 0.0000 0.5000 1 C C1 6 0.1679 0.3359 0.0000 1 C C2 2 0.3333 0.6667 0.0000 1 ]
ALEX_PBE
agm004392137
CaRe2W
data_[Ca4Re8W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 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 [6.4409] _cell_length_b [6.4409] _cell_length_c [6.4409] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaRe2W] _chemical_formula_sum '[Ca4 Re8 W4]' _cell_volume [267.2006] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.2500 0.2500 0.7500 1 Re Re1 4 0.0000 0.0000 0.5000 1 Re Re2 4 0.2500 0.2500 0.2500 1 W W3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001048249
NaSmAs
data_[Na2Sm2As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sm 1.1700 1.8500 1.2290 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.4404] _cell_length_b [4.4404] _cell_length_c [10.8982] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [NaSmAs] _chemical_formula_sum '[Na2 Sm2 As2]' _cell_volume [186.0907] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.3333 0.6667 0.6021 1 Sm Sm1 2 0.3333 0.6667 0.1515 1 As As2 2 0.0000 0.0000 0.2725 1 ]
ALEX_PBE
agm004839200
LaPu2UAs4
data_[La2Pu4U2As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pu 1.2800 1.7500 0.9675 U 1.3800 1.7500 0.9913 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [5.9273] _cell_length_b [5.9273] _cell_length_c [11.8503] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [LaPu2UAs4] _chemical_formula_sum '[La2 Pu4 U2 As8]' _cell_volume [416.3304] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.0000 1 Pu Pu1 2 0.0000 0.0000 0.5000 1 Pu Pu2 2 0.0000 0.5000 0.2500 1 U U3 2 0.0000 0.5000 0.7500 1 As As4 4 0.0000 0.0000 0.2559 1 As As5 4 0.0000 0.5000 0.5047 1 ]
ALEX_PBE
agm001695023
CaPtNF2
data_[Ca1Pt1N1F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pt 2.2800 1.3500 0.8050 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6877] _cell_length_b [4.6877] _cell_length_c [3.7191] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaPtNF2] _chemical_formula_sum '[Ca1 Pt1 N1 F2]' _cell_volume [81.7244] _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 0.5000 0.5000 0.5000 1 Pt Pt1 1 0.0000 0.0000 0.0000 1 N N2 1 0.0000 0.0000 0.5000 1 F F3 2 0.0000 0.5000 0.0000 1 ]
OQMD
510427
CaErAl2
data_[Ca4Er4Al8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Er 1.2400 1.7500 1.0300 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2574] _cell_length_b [7.2574] _cell_length_c [7.2574] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CaErAl2] _chemical_formula_sum '[Ca4 Er4 Al8]' _cell_volume [382.2481] _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 Er Er1 4 0.0000 0.0000 0.0000 1 Al Al2 8 0.2500 0.2500 0.2500 1 ]
OQMD
1117182
Hf2ScTe
data_[Hf8Sc4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Sc 1.3600 1.6000 0.8850 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0335] _cell_length_b [7.0335] _cell_length_c [7.0335] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Hf2ScTe] _chemical_formula_sum '[Hf8 Sc4 Te4]' _cell_volume [347.9443] _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 0.0000 0.0000 0.5000 1 Hf Hf1 4 0.2500 0.2500 0.2500 1 Sc Sc2 4 0.2500 0.2500 0.7500 1 Te Te3 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002807684
YBiC2
data_[Y4Bi4C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Bi 2.0200 1.6000 1.0350 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.9434] _cell_length_b [5.9434] _cell_length_c [8.0923] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [YBiC2] _chemical_formula_sum '[Y4 Bi4 C8]' _cell_volume [285.8544] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.0000 0.0000 1 Bi Bi1 4 0.0000 0.0000 0.5000 1 C C2 8 0.2301 0.7500 0.6250 1 ]
ALEX_PBE
agm004122664
TaBeRe2
data_[Ta2Be2Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Be 1.5700 1.0500 0.5900 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.7765] _cell_length_b [3.0842] _cell_length_c [4.5496] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4591] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TaBeRe2] _chemical_formula_sum '[Ta2 Be2 Re4]' _cell_volume [116.1145] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.0000 0.0000 0.5000 1 Be Be1 2 0.0000 0.5000 0.0000 1 Re Re2 4 0.2340 0.0000 0.2187 1 ]
ALEX_PBE
agm001302190
PmMgScPt
data_[Pm4Mg4Sc4Pt4] 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 Sc 1.3600 1.6000 0.8850 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0920] _cell_length_b [7.0920] _cell_length_c [7.0920] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmMgScPt] _chemical_formula_sum '[Pm4 Mg4 Sc4 Pt4]' _cell_volume [356.7070] _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 Sc Sc2 4 0.0000 0.0000 0.0000 1 Pt Pt3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003705795
HfMoH3
data_[Hf8Mo8H24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Mo 2.1600 1.4500 0.7750 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.7955] _cell_length_b [9.0217] _cell_length_c [5.5175] _cell_angle_alpha [90.0000] _cell_angle_beta [107.1607] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [HfMoH3] _chemical_formula_sum '[Hf8 Mo8 H24]' _cell_volume [370.7677] _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 [ Hf Hf0 4 0.0000 0.1069 0.7500 1 Hf Hf1 4 0.0000 0.3344 0.2500 1 Mo Mo2 8 0.1907 0.3843 0.8204 1 H H3 8 0.0635 0.1076 0.1324 1 H H4 8 0.1599 0.2341 0.5978 1 H H5 8 0.2191 0.4412 0.5058 1 ]
ALEX_PBE
agm001350075
NaLiMgAg
data_[Na4Li4Mg4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9178] _cell_length_b [6.9178] _cell_length_c [6.9178] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaLiMgAg] _chemical_formula_sum '[Na4 Li4 Mg4 Ag4]' _cell_volume [331.0539] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.2500 0.2500 0.2500 1 Li Li1 4 0.0000 0.0000 0.0000 1 Mg Mg2 4 0.0000 0.0000 0.5000 1 Ag Ag3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm001420712
Sr2TaTcSe
data_[Sr2Ta1Tc1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ta 1.5000 1.4500 0.8200 Tc 1.9000 1.3500 0.7417 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.1189] _cell_length_b [6.1189] _cell_length_c [4.5490] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sr2TaTcSe] _chemical_formula_sum '[Sr2 Ta1 Tc1 Se1]' _cell_volume [170.3165] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.5000 0.0000 1 Ta Ta1 1 0.0000 0.0000 0.0000 1 Tc Tc2 1 0.0000 0.0000 0.5000 1 Se Se3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003722442
BeSiNi3
data_[Be2Si2Ni6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.7127] _cell_length_b [5.7127] _cell_length_c [3.8330] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [BeSiNi3] _chemical_formula_sum '[Be2 Si2 Ni6]' _cell_volume [108.3308] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.0000 0.0000 0.0000 1 Si Si1 2 0.3333 0.6667 0.2500 1 Ni Ni2 6 0.1909 0.3818 0.7500 1 ]
OQMD
810550
MnNbAsRh
data_[Mn4Nb4As4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Nb 1.6000 1.4500 0.8200 As 2.1800 1.1500 0.6600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1825] _cell_length_b [6.1825] _cell_length_c [6.1825] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MnNbAsRh] _chemical_formula_sum '[Mn4 Nb4 As4 Rh4]' _cell_volume [236.3103] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.2500 0.2500 0.2500 1 Nb Nb1 4 0.0000 0.0000 0.5000 1 As As2 4 0.0000 0.0000 0.0000 1 Rh Rh3 4 0.2500 0.2500 0.7500 1 ]
OQMD
1045785
SrCrMo2
data_[Sr4Cr4Mo8] 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 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5667] _cell_length_b [6.5667] _cell_length_c [6.5667] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrCrMo2] _chemical_formula_sum '[Sr4 Cr4 Mo8]' _cell_volume [283.1632] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.5000 1 Cr Cr1 4 0.2500 0.2500 0.7500 1 Mo Mo2 4 0.0000 0.0000 0.0000 1 Mo Mo3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003337453
Pm2Tm4Th3
data_[Pm2Tm4Th3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Tm 1.2500 1.7500 1.0950 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.5530] _cell_length_b [3.5530] _cell_length_c [26.4598] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [Pm2Tm4Th3] _chemical_formula_sum '[Pm2 Tm4 Th3]' _cell_volume [289.2702] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 1 0.0000 0.0000 0.0924 1 Pm Pm1 1 0.0000 0.0000 0.8690 1 Tm Tm2 1 0.0000 0.0000 0.2198 1 Tm Tm3 1 0.0000 0.0000 0.4368 1 Tm Tm4 1 0.3333 0.6667 0.5414 1 Tm Tm5 1 0.3333 0.6667 0.7589 1 Th Th6 1 0.0000 0.0000 0.6506 1 Th Th7 1 0.3333 0.6667 0.3259 1 Th Th8 1 0.3333 0.6667 0.9824 1 ]
ALEX_PBE
agm003314024
Cs2P2H5
data_[Cs8P8H20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Ima2] _cell_length_a [18.4688] _cell_length_b [6.2734] _cell_length_c [6.1109] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [46] _chemical_formula_structural [Cs2P2H5] _chemical_formula_sum '[Cs8 P8 H20]' _cell_volume [708.0147] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 8 0.1323 0.5020 0.9741 1 P P1 4 0.0000 0.0000 0.0006 1 P P2 4 0.2500 0.5092 0.4409 1 H H3 8 0.0014 0.1647 0.8366 1 H H4 8 0.1672 0.5448 0.4925 1 H H5 4 0.2500 0.1449 0.1161 1 ]
ALEX_PBE
agm004564793
Rb2Np(Br2O)2
data_[Rb4Np2Br8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Np 1.3600 1.7500 1.0000 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.3138] _cell_length_b [7.9499] _cell_length_c [6.2186] _cell_angle_alpha [90.0000] _cell_angle_beta [97.9533] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb2Np(Br2O)2] _chemical_formula_sum '[Rb4 Np2 Br8 O4]' _cell_volume [602.9053] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.1565 0.5000 0.2908 1 Np Np1 2 0.0000 0.0000 0.5000 1 Br Br2 8 0.1049 0.2557 0.7678 1 O O3 4 0.1177 0.0000 0.3603 1 ]
ALEX_PBE
agm001255520
Pm5(TmH4)3
data_[Pm40Tm24H96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Tm 1.2500 1.7500 1.0950 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [13.2543] _cell_length_b [13.2543] _cell_length_c [13.2543] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Pm5(TmH4)3] _chemical_formula_sum '[Pm40 Tm24 H96]' _cell_volume [2328.4738] _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 24 0.0000 0.2500 0.3750 1 Pm Pm1 16 0.0000 0.0000 0.0000 1 Tm Tm2 24 0.0000 0.2500 0.1250 1 H H3 96 0.0027 0.0697 0.1586 1 ]
ALEX_PBE
agm005597659
CeZrCo10
data_[Ce1Zr1Co10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Zr 1.3300 1.5500 0.8600 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.9774] _cell_length_b [4.8240] _cell_length_c [8.3657] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [CeZrCo10] _chemical_formula_sum '[Ce1 Zr1 Co10]' _cell_volume [160.5122] _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 [ Ce Ce0 1 0.0000 0.0000 0.0000 1 Zr Zr1 1 0.0000 0.5000 0.5000 1 Co Co2 4 0.5000 0.2598 0.2609 1 Co Co3 2 0.0000 0.0000 0.3320 1 Co Co4 2 0.0000 0.5000 0.1691 1 Co Co5 1 0.5000 0.0000 0.5000 1 Co Co6 1 0.5000 0.5000 0.0000 1 ]
ALEX_SCAN
agm001137231
PuGa2Co
data_[Pu1Ga2Co1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.9204] _cell_length_b [2.9204] _cell_length_c [7.1979] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PuGa2Co] _chemical_formula_sum '[Pu1 Ga2 Co1]' _cell_volume [61.3889] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 1 0.0000 0.0000 0.0000 1 Ga Ga1 2 0.5000 0.5000 0.3101 1 Co Co2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005764907
TmPaZn17
data_[Tm3Pa3Zn51] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Pa 1.5000 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [8.9628] _cell_length_b [8.9628] _cell_length_c [13.1279] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [TmPaZn17] _chemical_formula_sum '[Tm3 Pa3 Zn51]' _cell_volume [913.2973] _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 [ Tm Tm0 3 0.0000 0.0000 0.6632 1 Pa Pa1 3 0.0000 0.0000 0.3365 1 Zn Zn2 18 0.0364 0.3686 0.6667 1 Zn Zn3 9 0.0105 0.5053 0.1514 1 Zn Zn4 9 0.1680 0.3359 0.8343 1 Zn Zn5 9 0.1714 0.3428 0.1814 1 Zn Zn6 3 0.0000 0.0000 0.0998 1 Zn Zn7 3 0.0000 0.0000 0.8992 1 ]
ALEX_PBE
agm005143851
Tm2Be2AlCo5
data_[Tm4Be4Al2Co10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Be 1.5700 1.0500 0.5900 Al 1.6100 1.2500 0.6750 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.0868] _cell_length_b [9.0868] _cell_length_c [3.0927] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Tm2Be2AlCo5] _chemical_formula_sum '[Tm4 Be4 Al2 Co10]' _cell_volume [255.3617] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.1782 0.3218 0.0000 1 Be Be1 4 0.1183 0.6183 0.0000 1 Al Al2 2 0.0000 0.0000 0.0000 1 Co Co3 8 0.0646 0.7848 0.5000 1 Co Co4 2 0.0000 0.5000 0.5000 1 ]
ALEX_SCAN
agm001742016
InAuO2F
data_[In1Au1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1523] _cell_length_b [4.1523] _cell_length_c [4.1052] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [InAuO2F] _chemical_formula_sum '[In1 Au1 O2 F1]' _cell_volume [70.7790] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 1 0.0000 0.0000 0.0000 1 Au Au1 1 0.5000 0.5000 0.5000 1 O O2 2 0.0000 0.5000 0.0000 1 F F3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003026493
V(CrIr)2
data_[V2Cr4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cr 1.6600 1.4000 0.9400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.1647] _cell_length_b [7.1647] _cell_length_c [2.6849] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [V(CrIr)2] _chemical_formula_sum '[V2 Cr4 Ir4]' _cell_volume [137.8256] _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 2 0.0000 0.0000 0.0000 1 Cr Cr1 4 0.1183 0.3817 0.0000 1 Ir Ir2 4 0.1760 0.6760 0.5000 1 ]
OQMD
1619720
LaMg4InPd2
data_[La2Mg8In2Pd4] 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 In 1.7800 1.5500 0.9400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [7.2365] _cell_length_b [4.9278] _cell_length_c [14.6979] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [LaMg4InPd2] _chemical_formula_sum '[La2 Mg8 In2 Pd4]' _cell_volume [524.1281] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.0856 1 Mg Mg1 4 0.2635 0.0000 0.4101 1 Mg Mg2 4 0.3156 0.0000 0.6263 1 In In3 2 0.0000 0.0000 0.8680 1 Pd Pd4 2 0.0000 0.0000 0.2850 1 Pd Pd5 2 0.0000 0.0000 0.6887 1 ]
ALEX_PBE
agm005030427
DyPaCrC3
data_[Dy4Pa4Cr4C12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Pa 1.5000 1.8000 1.0400 Cr 1.6600 1.4000 0.9400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.1287] _cell_length_b [3.8050] _cell_length_c [6.9181] _cell_angle_alpha [90.0000] _cell_angle_beta [105.6014] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [DyPaCrC3] _chemical_formula_sum '[Dy4 Pa4 Cr4 C12]' _cell_volume [332.8599] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.1471 0.5000 0.5780 1 Pa Pa1 4 0.1460 0.5000 0.0707 1 Cr Cr2 4 0.0044 0.0000 0.2694 1 C C3 4 0.0020 0.5000 0.7542 1 C C4 4 0.1549 0.0000 0.3154 1 C C5 4 0.1638 0.0000 0.8530 1 ]
ALEX_PBE
agm002522622
Mg3GaRu
data_[Mg3Ga1Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ga 1.8100 1.3000 0.7600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.8807] _cell_length_b [4.8807] _cell_length_c [4.8807] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Mg3GaRu] _chemical_formula_sum '[Mg3 Ga1 Ru1]' _cell_volume [116.2665] _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 3 0.0000 0.5000 0.5000 1 Ga Ga1 1 0.5000 0.5000 0.5000 1 Ru Ru2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003422685
Sm3InAg2
data_[Sm3In1Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6823] _cell_length_b [3.6823] _cell_length_c [11.6878] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sm3InAg2] _chemical_formula_sum '[Sm3 In1 Ag2]' _cell_volume [158.4810] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.5000 0.5000 0.3238 1 Sm Sm1 1 0.5000 0.5000 0.0000 1 In In2 1 0.0000 0.0000 0.5000 1 Ag Ag3 2 0.0000 0.0000 0.1614 1 ]
ALEX_SCAN
agm002505780
La3OsPb
data_[La3Os1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Os 2.2000 1.3000 0.6730 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.4576] _cell_length_b [5.4576] _cell_length_c [5.4576] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [La3OsPb] _chemical_formula_sum '[La3 Os1 Pb1]' _cell_volume [162.5525] _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 3 0.0000 0.5000 0.5000 1 Os Os1 1 0.5000 0.5000 0.5000 1 Pb Pb2 1 0.0000 0.0000 0.0000 1 ]
OQMD
1507385
NbCd2HgF6
data_[Nb1Cd2Hg1F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-31m] _cell_length_a [4.9321] _cell_length_b [4.9321] _cell_length_c [7.2682] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [162] _chemical_formula_structural [NbCd2HgF6] _chemical_formula_sum '[Nb1 Cd2 Hg1 F6]' _cell_volume [153.1151] _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 [ Nb Nb0 1 0.0000 0.0000 0.0000 1 Cd Cd1 2 0.3333 0.6667 0.5000 1 Hg Hg2 1 0.0000 0.0000 0.5000 1 F F3 6 0.0000 0.3186 0.8441 1 ]
ALEX_PBE
agm001337915
PaCoSnRh
data_[Pa4Co4Sn4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Co 1.8800 1.3500 0.7683 Sn 1.9600 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6533] _cell_length_b [6.6533] _cell_length_c [6.6533] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PaCoSnRh] _chemical_formula_sum '[Pa4 Co4 Sn4 Rh4]' _cell_volume [294.5182] _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 [ Pa Pa0 4 0.0000 0.0000 0.5000 1 Co Co1 4 0.2500 0.2500 0.7500 1 Sn Sn2 4 0.0000 0.0000 0.0000 1 Rh Rh3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004724489
K4HoEr3Se8
data_[K12Ho3Er9Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.3687] _cell_length_b [8.3687] _cell_length_c [23.0269] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [K4HoEr3Se8] _chemical_formula_sum '[K12 Ho3 Er9 Se24]' _cell_volume [1396.6200] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 9 0.0000 0.5000 0.5000 1 K K1 3 -0.0000 -0.0000 0.5000 1 Ho Ho2 3 -0.0000 -0.0000 0.0000 1 Er Er3 9 0.0000 0.5000 0.0000 1 Se Se4 18 0.0008 0.5004 0.2654 1 Se Se5 6 0.0000 0.0000 0.2655 1 ]
ALEX_PBE
agm005026877
CsKRbI3
data_[Cs2K2Rb2I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [9.1457] _cell_length_b [5.1997] _cell_length_c [13.8607] _cell_angle_alpha [90.0000] _cell_angle_beta [102.2874] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [CsKRbI3] _chemical_formula_sum '[Cs2 K2 Rb2 I6]' _cell_volume [644.0526] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.1494 0.2500 0.1931 1 Rb Rb1 2 0.2653 0.7500 0.5507 1 K K2 2 0.3700 0.2500 0.8613 1 I I3 2 0.0550 0.2500 0.6662 1 I I4 2 0.2553 0.7500 0.9949 1 I I5 2 0.4514 0.7500 0.3371 1 ]
ALEX_PBE
agm005574713
K3In2Hg3
data_[K12In8Hg12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.1875] _cell_length_b [12.6696] _cell_length_c [16.8564] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [K3In2Hg3] _chemical_formula_sum '[K12 In8 Hg12]' _cell_volume [1107.8710] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.0000 0.4205 0.6103 1 K K1 4 0.0000 0.1146 0.7500 1 In In2 8 0.0000 0.2850 0.0861 1 Hg Hg3 8 0.0000 0.1122 0.5393 1 Hg Hg4 4 0.0000 0.1878 0.2500 1 ]
ALEX_PBE
agm005672399
Mg5(Sn2Pd)2
data_[Mg10Sn8Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [7.4342] _cell_length_b [16.9663] _cell_length_c [3.7001] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [Mg5(Sn2Pd)2] _chemical_formula_sum '[Mg10 Sn8 Pd4]' _cell_volume [466.6955] _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 4 0.1249 0.5859 0.0000 1 Mg Mg1 4 0.2460 0.7808 0.0000 1 Mg Mg2 2 0.0000 0.0000 0.0000 1 Sn Sn3 4 0.0828 0.1488 0.5000 1 Sn Sn4 4 0.1948 0.4391 0.5000 1 Pd Pd5 4 0.0303 0.6959 0.5000 1 ]
ALEX_PBE
agm003512038
TlPd7Pt2
data_[Tl2Pd14Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.2678] _cell_length_b [12.8397] _cell_length_c [4.4700] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [TlPd7Pt2] _chemical_formula_sum '[Tl2 Pd14 Pt4]' _cell_volume [417.1271] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.0000 0.0000 1 Pd Pd1 8 0.1826 0.1107 0.5000 1 Pd Pd2 4 0.0000 0.2081 0.0000 1 Pd Pd3 2 0.0000 0.5000 0.5000 1 Pt Pt4 4 0.0000 0.3005 0.5000 1 ]
ALEX_PBE
agm003134576
RbNbHg
data_[Rb2Nb2Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Nb 1.6000 1.4500 0.8200 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [3.3590] _cell_length_b [4.9787] _cell_length_c [13.2801] _cell_angle_alpha [95.8742] _cell_angle_beta [96.1296] _cell_angle_gamma [107.4610] _symmetry_Int_Tables_number [2] _chemical_formula_structural [RbNbHg] _chemical_formula_sum '[Rb2 Nb2 Hg2]' _cell_volume [208.5158] _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 0.0636 0.3120 0.6668 1 Nb Nb1 2 0.4166 0.7146 0.0256 1 Hg Hg2 2 0.1430 0.1709 0.1525 1 ]
ALEX_PBE
agm001489083
RbYNi2Sb
data_[Rb1Y1Ni2Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Y 1.2200 1.8000 1.0400 Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6295] _cell_length_b [4.6295] _cell_length_c [6.2899] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbYNi2Sb] _chemical_formula_sum '[Rb1 Y1 Ni2 Sb1]' _cell_volume [134.8059] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.5000 0.5000 0.0000 1 Y Y1 1 0.0000 0.0000 0.5000 1 Ni Ni2 2 0.0000 0.5000 0.0000 1 Sb Sb3 1 0.5000 0.5000 0.5000 1 ]
OQMD
443581
Ca2HoMg
data_[Ca8Ho4Mg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ho 1.2300 1.7500 1.0410 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.1037] _cell_length_b [8.1037] _cell_length_c [8.1037] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ca2HoMg] _chemical_formula_sum '[Ca8 Ho4 Mg4]' _cell_volume [532.1771] _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 8 0.2500 0.2500 0.2500 1 Ho Ho1 4 0.0000 0.0000 0.5000 1 Mg Mg2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001233745
Gd2HoZr
data_[Gd2Ho1Zr1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Ho 1.2300 1.7500 1.0410 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8686] _cell_length_b [4.8686] _cell_length_c [4.8780] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Gd2HoZr] _chemical_formula_sum '[Gd2 Ho1 Zr1]' _cell_volume [115.6253] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 2 0.0000 0.5000 0.0000 1 Ho Ho1 1 0.0000 0.0000 0.5000 1 Zr Zr2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm002887268
CsScI2
data_[Cs4Sc4I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sc 1.3600 1.6000 0.8850 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.3501] _cell_length_b [7.3501] _cell_length_c [16.3138] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [CsScI2] _chemical_formula_sum '[Cs4 Sc4 I8]' _cell_volume [881.3283] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.0000 0.0000 1 Sc Sc1 4 0.0000 0.0000 0.5000 1 I I2 8 0.1332 0.2500 0.6250 1 ]
MP
mp-554255
Ba3(PS4)2
data_[Ba12P8S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [17.5724] _cell_length_b [6.6942] _cell_length_c [11.8441] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0315] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Ba3(PS4)2] _chemical_formula_sum '[Ba12 P8 S32]' _cell_volume [1393.2547] _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 0.0721 0.5042 0.8396 1 Ba Ba1 4 0.2512 0.5413 0.5227 1 Ba Ba2 4 0.4282 0.0115 0.6695 1 P P3 4 0.1405 0.0286 0.6615 1 P P4 4 0.3599 0.5157 0.8289 1 S S5 4 0.0816 0.2345 0.0936 1 S S6 4 0.0926 0.7284 0.0953 1 S S7 4 0.1171 0.0265 0.8312 1 S S8 4 0.2494 0.5951 0.8028 1 S S9 4 0.2507 0.0532 0.6102 1 S S10 4 0.3838 0.2490 0.9059 1 S S11 4 0.4123 0.7357 0.9225 1 S S12 4 0.4137 0.5091 0.6739 1 ]
ALEX_PBE
agm004260280
MoP2Br
data_[Mo2P4Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 P 2.1900 1.0000 0.5500 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.8362] _cell_length_b [7.3069] _cell_length_c [3.2984] _cell_angle_alpha [90.0000] _cell_angle_beta [109.1445] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [MoP2Br] _chemical_formula_sum '[Mo2 P4 Br2]' _cell_volume [132.8771] _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 0.0000 0.5000 1 P P1 4 0.2500 0.2500 0.0000 1 Br Br2 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004132392
SbOsBr
data_[Sb2Os2Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Os 2.2000 1.3000 0.6730 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.1672] _cell_length_b [3.1672] _cell_length_c [14.1104] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [SbOsBr] _chemical_formula_sum '[Sb2 Os2 Br2]' _cell_volume [141.5432] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sb Sb0 2 0.0000 0.0000 0.7129 1 Os Os1 2 0.0000 0.0000 0.3293 1 Br Br2 2 0.0000 0.0000 0.9578 1 ]
QE_TB
JQE-669916
SiNi
data_[Si2Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [2.4797] _cell_length_b [3.5326] _cell_length_c [6.3560] _cell_angle_alpha [88.0259] _cell_angle_beta [82.9324] _cell_angle_gamma [87.6495] _symmetry_Int_Tables_number [2] _chemical_formula_structural [SiNi] _chemical_formula_sum '[Si2 Ni2]' _cell_volume [55.1836] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 2 0.4822 0.5822 0.3175 1 Ni Ni1 2 0.0298 0.0625 0.1810 1 ]
ALEX_PBE
agm005092328
AgGeClF6
data_[Ag1Ge1Cl1F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Ge 2.0100 1.2500 0.7700 Cl 3.1600 1.0000 0.7800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.2164] _cell_length_b [5.6958] _cell_length_c [6.2723] _cell_angle_alpha [116.0069] _cell_angle_beta [97.7142] _cell_angle_gamma [106.9158] _symmetry_Int_Tables_number [1] _chemical_formula_structural [AgGeClF6] _chemical_formula_sum '[Ag1 Ge1 Cl1 F6]' _cell_volume [152.6322] _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 [ Ag Ag0 1 0.3410 0.3044 0.6964 1 Ge Ge1 1 0.5585 0.7136 0.3392 1 Cl Cl2 1 0.9924 0.0095 0.9492 1 F F3 1 0.2146 0.2792 0.2450 1 F F4 1 0.3357 0.6809 0.0746 1 F F5 1 0.3380 0.8336 0.5202 1 F F6 1 0.6889 0.4794 0.1367 1 F F7 1 0.7056 0.6491 0.5876 1 F F8 1 0.8254 0.0502 0.4514 1 ]
ALEX_PBE
agm001567154
Ti2FeRuN
data_[Ti2Fe1Ru1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Fe 1.8300 1.4000 0.8525 Ru 2.2000 1.3000 0.6610 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4172] _cell_length_b [4.4172] _cell_length_c [4.2741] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ti2FeRuN] _chemical_formula_sum '[Ti2 Fe1 Ru1 N1]' _cell_volume [83.3931] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 2 0.0000 0.5000 0.0000 1 Fe Fe1 1 0.0000 0.0000 0.0000 1 Ru Ru2 1 0.0000 0.0000 0.5000 1 N N3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005622539
Ac(LaIn3)2
data_[Ac1La2In6] 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 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [8.8466] _cell_length_b [8.8466] _cell_length_c [3.8771] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Ac(LaIn3)2] _chemical_formula_sum '[Ac1 La2 In6]' _cell_volume [262.7802] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.3333 0.6667 0.0000 1 Ac Ac1 1 0.0000 0.0000 0.0000 1 In In2 6 0.0000 0.3361 0.5000 1 ]
ALEX_PBE
agm002334245
Pu2MnCr2
data_[Pu4Mn2Cr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.0067] _cell_length_b [7.0067] _cell_length_c [3.4031] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Pu2MnCr2] _chemical_formula_sum '[Pu4 Mn2 Cr4]' _cell_volume [167.0714] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 4 0.2030 0.7030 0.5000 1 Mn Mn1 2 0.0000 0.0000 0.0000 1 Cr Cr2 4 0.1233 0.3767 0.0000 1 ]
OQMD
763779
MgCdInCu
data_[Mg4Cd4In4Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7620] _cell_length_b [6.7620] _cell_length_c [6.7620] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgCdInCu] _chemical_formula_sum '[Mg4 Cd4 In4 Cu4]' _cell_volume [309.1903] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.0000 1 Cd Cd1 4 0.2500 0.2500 0.7500 1 In In2 4 0.2500 0.2500 0.2500 1 Cu Cu3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001942214
Zr2GaB
data_[Zr6Ga3B3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ga 1.8100 1.3000 0.7600 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4735] _cell_length_b [3.4735] _cell_length_c [20.4729] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Zr2GaB] _chemical_formula_sum '[Zr6 Ga3 B3]' _cell_volume [213.9181] _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 [ Zr Zr0 6 0.0000 0.0000 0.2682 1 Ga Ga1 3 -0.0000 -0.0000 0.5000 1 B B2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002983221
Ga2Hg2H
data_[Ga4Hg4H2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Hg 2.0000 1.5000 1.2450 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [5.9405] _cell_length_b [5.9405] _cell_length_c [5.6055] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ga2Hg2H] _chemical_formula_sum '[Ga4 Hg4 H2]' _cell_volume [197.8150] _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 [ Ga Ga0 4 0.1750 0.3250 0.0000 1 Hg Hg1 4 0.1934 0.3066 0.5000 1 H H2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004930258
La2NiHPd6
data_[La6Ni3H3Pd18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ni 1.9100 1.3500 0.7400 H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.7285] _cell_length_b [5.7285] _cell_length_c [18.4263] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La2NiHPd6] _chemical_formula_sum '[La6 Ni3 H3 Pd18]' _cell_volume [523.6526] _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 6 0.0000 0.0000 0.7229 1 Ni Ni1 3 -0.0000 -0.0000 0.0000 1 Pd Pd2 18 0.0021 0.5011 0.7713 1 H H3 3 -0.0000 -0.0000 0.5000 1 ]
OQMD
756075
YbTi3
data_[Yb2Ti6] 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 [Pmmn] _cell_length_a [4.6315] _cell_length_b [5.9651] _cell_length_c [6.2498] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [YbTi3] _chemical_formula_sum '[Yb2 Ti6]' _cell_volume [172.6645] _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 0.6152 1 Ti Ti1 4 0.0000 0.2406 0.0924 1 Ti Ti2 2 0.0000 0.5000 0.7404 1 ]
ALEX_PBE
agm004989308
Ce2ErZnN
data_[Ce2Er1Zn1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Er 1.2400 1.7500 1.0300 Zn 1.6500 1.3500 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8466] _cell_length_b [4.8466] _cell_length_c [4.7399] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ce2ErZnN] _chemical_formula_sum '[Ce2 Er1 Zn1 N1]' _cell_volume [111.3353] _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 [ Ce Ce0 2 0.0000 0.5000 0.0000 1 Er Er1 1 0.0000 0.0000 0.5000 1 Zn Zn2 1 0.5000 0.5000 0.5000 1 N N3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005705295
BaHgPb11
data_[Ba2Hg2Pb22] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Hg 2.0000 1.5000 1.2450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.5737] _cell_length_b [16.1126] _cell_length_c [8.7320] _cell_angle_alpha [90.0000] _cell_angle_beta [110.8084] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [BaHgPb11] _chemical_formula_sum '[Ba2 Hg2 Pb22]' _cell_volume [864.5629] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.0000 1 Hg Hg1 2 0.0000 0.5000 0.5000 1 Pb Pb2 8 0.1029 0.3929 0.2200 1 Pb Pb3 8 0.1818 0.1758 0.3565 1 Pb Pb4 4 0.2500 0.2500 0.0000 1 Pb Pb5 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm006118614
Tb6Pm12Dy
data_[Tb18Pm36Dy3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pm 1.1300 1.8500 1.1100 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [16.2242] _cell_length_b [16.2242] _cell_length_c [8.6427] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tb6Pm12Dy] _chemical_formula_sum '[Tb18 Pm36 Dy3]' _cell_volume [1970.1899] _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 [ Tb Tb0 18 0.0813 0.1625 0.6472 1 Pm Pm1 18 0.0000 0.3844 0.5000 1 Pm Pm2 18 0.0896 0.5448 0.8196 1 Dy Dy3 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005674788
Sr3Li2Cd
data_[Sr6Li4Cd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.8516] _cell_length_b [5.8516] _cell_length_c [14.4351] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Sr3Li2Cd] _chemical_formula_sum '[Sr6 Li4 Cd2]' _cell_volume [428.0517] _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 0.2438 1 Sr Sr1 2 0.3333 0.6667 0.9176 1 Sr Sr2 2 0.3333 0.6667 0.4115 1 Li Li3 2 0.3333 0.6667 0.6662 1 Li Li4 1 0.0000 0.0000 0.0000 1 Li Li5 1 0.0000 0.0000 0.5000 1 Cd Cd6 2 0.3333 0.6667 0.1640 1 ]
ALEX_PBE
agm006063403
Ac6In3Co
data_[Ac12In6Co2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 In 1.7800 1.5500 0.9400 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [11.2266] _cell_length_b [5.8848] _cell_length_c [11.8205] _cell_angle_alpha [90.0000] _cell_angle_beta [114.1058] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Ac6In3Co] _chemical_formula_sum '[Ac12 In6 Co2]' _cell_volume [712.8327] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0291 0.2500 0.1023 1 Ac Ac1 2 0.0597 0.2500 0.7330 1 Ac Ac2 2 0.2024 0.2500 0.4589 1 Ac Ac3 2 0.2888 0.7500 0.2152 1 Ac Ac4 2 0.3621 0.7500 0.9125 1 Ac Ac5 2 0.4540 0.7500 0.6104 1 In In6 2 0.1334 0.7500 0.6028 1 In In7 2 0.3059 0.2500 0.0501 1 In In8 2 0.3988 0.2500 0.7733 1 Co Co9 2 0.2100 0.7500 0.4191 1 ]
ALEX_PBE
agm003962734
IrWSe
data_[Ir1W1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 W 2.3600 1.3500 0.7667 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [2.9630] _cell_length_b [2.9630] _cell_length_c [6.4486] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [IrWSe] _chemical_formula_sum '[Ir1 W1 Se1]' _cell_volume [49.0304] _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 [ Ir Ir0 1 0.0000 0.0000 0.9808 1 W W1 1 0.3333 0.6667 0.6585 1 Se Se2 1 0.6667 0.3333 0.3607 1 ]
ALEX_PBE
agm003453128
Ce(SnTe2)2
data_[Ce4Sn8Te16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.3430] _cell_length_b [14.9017] _cell_length_c [14.6941] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Ce(SnTe2)2] _chemical_formula_sum '[Ce4 Sn8 Te16]' _cell_volume [950.9708] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.1144 0.2500 1 Sn Sn1 8 0.0000 0.3677 0.0649 1 Te Te2 8 0.0000 0.2824 0.6262 1 Te Te3 4 0.0000 0.0000 0.0000 1 Te Te4 4 0.0000 0.4657 0.2500 1 ]
ALEX_PBE
agm003366122
Na2Sb4Pd5
data_[Na8Sb16Pd20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [5.7851] _cell_length_b [10.4533] _cell_length_c [16.7217] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Na2Sb4Pd5] _chemical_formula_sum '[Na8 Sb16 Pd20]' _cell_volume [1011.2145] _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 0.0000 0.0000 0.1073 1 Sb Sb1 16 0.0000 0.1603 0.3736 1 Pd Pd2 8 0.2500 0.2500 0.0000 1 Pd Pd3 8 0.2500 0.2500 0.2500 1 Pd Pd4 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001342074
LaPrZnCu
data_[La4Pr4Zn4Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3973] _cell_length_b [7.3973] _cell_length_c [7.3973] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaPrZnCu] _chemical_formula_sum '[La4 Pr4 Zn4 Cu4]' _cell_volume [404.7751] _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 Pr Pr1 4 0.0000 0.0000 0.0000 1 Zn Zn2 4 0.2500 0.2500 0.2500 1 Cu Cu3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm001909041
MnCoRuPt
data_[Mn4Co4Ru4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 Ru 2.2000 1.3000 0.6610 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0305] _cell_length_b [6.0305] _cell_length_c [6.0305] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MnCoRuPt] _chemical_formula_sum '[Mn4 Co4 Ru4 Pt4]' _cell_volume [219.3139] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.2500 0.2500 0.2500 1 Co Co1 4 0.2500 0.2500 0.7500 1 Ru Ru2 4 0.0000 0.0000 0.0000 1 Pt Pt3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003336434
Tb2Tm3In4
data_[Tb8Tm12In16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Tm 1.2500 1.7500 1.0950 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [6.9718] _cell_length_b [16.2310] _cell_length_c [9.1042] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Tb2Tm3In4] _chemical_formula_sum '[Tb8 Tm12 In16]' _cell_volume [1030.2268] _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 8 0.0000 0.1110 0.5732 1 Tm Tm1 8 0.2500 0.2138 0.2500 1 Tm Tm2 4 0.0000 0.0000 0.0000 1 In In3 8 0.0000 0.1867 0.9596 1 In In4 8 0.2500 0.0273 0.2500 1 ]
ALEX_SCAN
agm002237247
ErNiPbS3
data_[Er4Ni4Pb4S12] 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 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.7227] _cell_length_b [12.8622] _cell_length_c [10.0202] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [ErNiPbS3] _chemical_formula_sum '[Er4 Ni4 Pb4 S12]' _cell_volume [479.7823] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.0000 0.0000 1 Ni Ni1 4 0.0000 0.4688 0.7500 1 Pb Pb2 4 0.0000 0.2435 0.2500 1 S S3 8 0.0000 0.3603 0.5687 1 S S4 4 0.0000 0.0675 0.7500 1 ]
ALEX_PBE
agm002796905
CrSiB2
data_[Cr4Si4B8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Si 1.9000 1.1000 0.5400 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.9323] _cell_length_b [4.9323] _cell_length_c [8.0002] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [CrSiB2] _chemical_formula_sum '[Cr4 Si4 B8]' _cell_volume [194.6225] _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 Si Si1 4 0.0000 0.0000 0.5000 1 B B2 8 0.2458 0.2500 0.1250 1 ]
ALEX_PBE
agm003016852
Mo2SeI2
data_[Mo4Se2I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 Se 2.5500 1.1500 1.0133 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.9619] _cell_length_b [6.9619] _cell_length_c [4.8378] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Mo2SeI2] _chemical_formula_sum '[Mo4 Se2 I4]' _cell_volume [234.4742] _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 4 0.1141 0.3859 0.0000 1 Se Se1 2 0.0000 0.0000 0.0000 1 I I2 4 0.1711 0.6711 0.5000 1 ]
ALEX_PBE
agm001049853
HfScIn
data_[Hf4Sc4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Sc 1.3600 1.6000 0.8850 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2464] _cell_length_b [4.2464] _cell_length_c [15.7809] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [HfScIn] _chemical_formula_sum '[Hf4 Sc4 In4]' _cell_volume [284.5566] _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 0.0000 0.5000 0.0000 1 Sc Sc1 4 0.0000 0.0000 0.1684 1 In In2 4 0.0000 0.0000 0.3602 1 ]
ALEX_PBE
agm005467684
KSiAs4
data_[K4Si4As16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Si 1.9000 1.1000 0.5400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.1358] _cell_length_b [8.1358] _cell_length_c [8.1358] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KSiAs4] _chemical_formula_sum '[K4 Si4 As16]' _cell_volume [538.5285] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.5000 1 Si Si1 4 0.2500 0.2500 0.2500 1 As As2 16 0.1170 0.3830 0.6170 1 ]
ALEX_PBE
agm005431286
TaSe2
data_[Ta2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [5.9113] _cell_length_b [6.5849] _cell_length_c [3.4794] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [TaSe2] _chemical_formula_sum '[Ta2 Se4]' _cell_volume [135.4375] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.0000 0.0000 0.5000 1 Se Se1 4 0.2379 0.6632 0.5000 1 ]
ALEX_PBE
agm005705035
Ba3Tl5Cd6
data_[Ba6Tl10Cd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [5.1877] _cell_length_b [15.2561] _cell_length_c [10.8951] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [Ba3Tl5Cd6] _chemical_formula_sum '[Ba6 Tl10 Cd12]' _cell_volume [862.2820] _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 0.1969 0.7532 1 Ba Ba1 2 0.0000 0.5000 0.7485 1 Tl Tl2 4 0.0000 0.1628 0.1151 1 Tl Tl3 4 0.0000 0.3539 0.4721 1 Tl Tl4 2 0.0000 0.5000 0.2434 1 Cd Cd5 4 0.0000 0.1566 0.3882 1 Cd Cd6 4 0.0000 0.3593 0.0237 1 Cd Cd7 2 0.0000 0.0000 0.5533 1 Cd Cd8 2 0.0000 0.0000 0.9521 1 ]
ALEX_PBE
agm003495476
Mg(HgCl3)2
data_[Mg2Hg4Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Hg 2.0000 1.5000 1.2450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.7828] _cell_length_b [3.9578] _cell_length_c [10.4555] _cell_angle_alpha [90.0000] _cell_angle_beta [95.7026] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Mg(HgCl3)2] _chemical_formula_sum '[Mg2 Hg4 Cl12]' _cell_volume [526.3468] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.0000 0.5000 1 Hg Hg1 4 0.2231 0.5000 0.2344 1 Cl Cl2 4 0.0830 0.0000 0.7228 1 Cl Cl3 4 0.1214 0.5000 0.4454 1 Cl Cl4 4 0.1460 0.0000 0.1045 1 ]
ALEX_PBE
agm001259902
PuBrO
data_[Pu1Br1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.7669] _cell_length_b [3.7669] _cell_length_c [5.6945] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [PuBrO] _chemical_formula_sum '[Pu1 Br1 O1]' _cell_volume [69.9754] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 1 0.3333 0.6667 0.4213 1 Br Br1 1 0.6667 0.3333 0.0557 1 O O2 1 0.0000 0.0000 0.5230 1 ]
ALEX_PBE
agm005056280
SrAlFeO4
data_[Sr2Al2Fe2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Al 1.6100 1.2500 0.6750 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [5.3715] _cell_length_b [5.3715] _cell_length_c [7.6366] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [SrAlFeO4] _chemical_formula_sum '[Sr2 Al2 Fe2 O8]' _cell_volume [220.3347] _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 Al Al1 2 0.0000 0.0000 0.5000 1 Fe Fe2 2 0.0000 0.5000 0.7500 1 O O3 8 0.1498 0.2377 0.6244 1 ]
OQMD
503473
MoIrRu2
data_[Mo4Ir4Ru8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 Ir 2.2000 1.3500 0.7650 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.1715] _cell_length_b [6.1715] _cell_length_c [6.1715] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [MoIrRu2] _chemical_formula_sum '[Mo4 Ir4 Ru8]' _cell_volume [235.0558] _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 [ Mo Mo0 4 0.0000 0.0000 0.0000 1 Ru Ru1 8 0.2500 0.2500 0.2500 1 Ir Ir2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002606430
Sr3CdAg
data_[Sr3Cd1Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [6.0900] _cell_length_b [6.0900] _cell_length_c [6.0900] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Sr3CdAg] _chemical_formula_sum '[Sr3 Cd1 Ag1]' _cell_volume [225.8714] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 3 0.0000 0.0000 0.5000 1 Cd Cd1 1 0.5000 0.5000 0.5000 1 Ag Ag2 1 0.0000 0.0000 0.0000 1 ]
MP
mp-764189
Li3Mn2F7
data_[Li12Mn8F28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [10.8858] _cell_length_b [5.1743] _cell_length_c [10.3947] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0538] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [9] _chemical_formula_structural [Li3Mn2F7] _chemical_formula_sum '[Li12 Mn8 F28]' _cell_volume [576.4996] _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 0.0574 0.2348 0.6252 1 Li Li1 4 0.2477 0.2464 0.0041 1 Li Li2 4 0.4406 0.2655 0.3730 1 Mn Mn3 4 0.1619 0.2588 0.3419 1 Mn Mn4 4 0.3374 0.2416 0.6587 1 F F5 4 0.0923 0.0796 0.9029 1 F F6 4 0.1595 0.4279 0.5321 1 F F7 4 0.1984 0.0378 0.1771 1 F F8 4 0.3015 0.4661 0.8208 1 F F9 4 0.3383 0.0758 0.4686 1 F F10 4 0.4064 0.4206 0.0977 1 F F11 4 0.4993 0.0248 0.7508 1 ]
ALEX_SCAN
agm005470591
TlZnAu4
data_[Tl4Zn4Au16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Zn 1.6500 1.3500 0.8800 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7449] _cell_length_b [7.7449] _cell_length_c [7.7449] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TlZnAu4] _chemical_formula_sum '[Tl4 Zn4 Au16]' _cell_volume [464.5597] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.2500 0.2500 0.7500 1 Zn Zn1 4 0.0000 0.0000 0.0000 1 Au Au2 16 0.1254 0.1254 0.3746 1 ]
ALEX_SCAN
agm002734078
ScGaSe2
data_[Sc4Ga4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ga 1.8100 1.3000 0.7600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8005] _cell_length_b [6.8005] _cell_length_c [6.8005] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ScGaSe2] _chemical_formula_sum '[Sc4 Ga4 Se8]' _cell_volume [314.4982] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.0000 1 Ga Ga1 4 0.0000 0.0000 0.5000 1 Se Se2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004665415
LiSm3(Si3Pd)2
data_[Li1Sm3Si6Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sm 1.1700 1.8500 1.2290 Si 1.9000 1.1000 0.5400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.8294] _cell_length_b [5.8294] _cell_length_c [8.0615] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [LiSm3(Si3Pd)2] _chemical_formula_sum '[Li1 Sm3 Si6 Pd2]' _cell_volume [237.2446] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.5000 1 Sm Sm1 2 0.3333 0.6667 0.6180 1 Sm Sm2 1 0.0000 0.0000 0.0000 1 Si Si3 6 0.1941 0.3882 0.2813 1 Pd Pd4 2 0.3333 0.6667 0.0272 1 ]
ALEX_PBE
agm001498968
KCdP2H
data_[K1Cd1P2H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cd 1.6900 1.5500 1.0900 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.5578] _cell_length_b [6.5578] _cell_length_c [7.6404] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KCdP2H] _chemical_formula_sum '[K1 Cd1 P2 H1]' _cell_volume [328.5743] _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 Cd Cd1 1 0.0000 0.0000 0.5000 1 P P2 2 0.0000 0.5000 0.0000 1 H H3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001426664
TcBi2HC
data_[Tc1Bi2H1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Bi 2.0200 1.6000 1.0350 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3624] _cell_length_b [5.3624] _cell_length_c [3.8653] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TcBi2HC] _chemical_formula_sum '[Tc1 Bi2 H1 C1]' _cell_volume [111.1460] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 1 0.5000 0.5000 0.0000 1 Bi Bi1 2 0.0000 0.5000 0.0000 1 H H2 1 0.0000 0.0000 0.5000 1 C C3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004181459
Al2HgPt
data_[Al4Hg2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Hg 2.0000 1.5000 1.2450 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2993] _cell_length_b [4.2993] _cell_length_c [7.2831] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Al2HgPt] _chemical_formula_sum '[Al4 Hg2 Pt2]' _cell_volume [134.6231] _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 4 0.0000 0.5000 0.2500 1 Hg Hg1 2 0.0000 0.0000 0.5000 1 Pt Pt2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004749647
PrGa2Tc2C
data_[Pr1Ga2Tc2C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ga 1.8100 1.3000 0.7600 Tc 1.9000 1.3500 0.7417 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1780] _cell_length_b [4.1780] _cell_length_c [5.6541] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PrGa2Tc2C] _chemical_formula_sum '[Pr1 Ga2 Tc2 C1]' _cell_volume [98.6955] _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 0.0000 0.0000 0.5000 1 Ga Ga1 2 0.5000 0.5000 0.2767 1 Tc Tc2 2 0.0000 0.5000 0.0000 1 C C3 1 0.0000 0.0000 0.0000 1 ]
OQMD
398475
HgTe2Pd
data_[Hg4Te8Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Te 2.1000 1.4000 1.2933 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2065] _cell_length_b [7.2065] _cell_length_c [7.2065] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [HgTe2Pd] _chemical_formula_sum '[Hg4 Te8 Pd4]' _cell_volume [374.2532] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 4 0.0000 0.0000 0.5000 1 Te Te1 8 0.2500 0.2500 0.2500 1 Pd Pd2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004715769
Pm8Os3RhBr4
data_[Pm24Os9Rh3Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Os 2.2000 1.3000 0.6730 Rh 2.2800 1.3500 0.7450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.2069] _cell_length_b [8.2069] _cell_length_c [23.3276] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pm8Os3RhBr4] _chemical_formula_sum '[Pm24 Os9 Rh3 Br12]' _cell_volume [1360.6800] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 18 0.0051 0.5025 0.2679 1 Pm Pm1 6 0.0000 0.0000 0.2673 1 Os Os2 9 0.0000 0.5000 0.0000 1 Rh Rh3 3 -0.0000 -0.0000 0.0000 1 Br Br4 9 0.0000 0.5000 0.5000 1 Br Br5 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_SCAN
agm002250508
CeAlSi
data_[Ce1Al1Si1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.2024] _cell_length_b [4.2024] _cell_length_c [4.0458] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [CeAlSi] _chemical_formula_sum '[Ce1 Al1 Si1]' _cell_volume [61.8779] _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 [ Ce Ce0 1 0.0000 0.0000 0.5000 1 Al Al1 1 0.6667 0.3333 0.0000 1 Si Si2 1 0.3333 0.6667 0.0000 1 ]
ALEX_PBE
agm003991347
MgSbAs2
data_[Mg1Sb1As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sb 2.0500 1.4500 0.8300 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9314] _cell_length_b [4.9314] _cell_length_c [3.5387] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MgSbAs2] _chemical_formula_sum '[Mg1 Sb1 As2]' _cell_volume [86.0578] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.5000 0.5000 0.5000 1 Sb Sb1 1 0.0000 0.0000 0.5000 1 As As2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005035292
La3AsSN
data_[La6As2S2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 As 2.1800 1.1500 0.6600 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.6619] _cell_length_b [4.1742] _cell_length_c [9.4086] _cell_angle_alpha [90.0000] _cell_angle_beta [100.7325] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [La3AsSN] _chemical_formula_sum '[La6 As2 S2 N2]' _cell_volume [334.2286] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0971 0.7500 0.8450 1 La La1 2 0.1740 0.2500 0.5140 1 La La2 2 0.4117 0.2500 0.1658 1 As As3 2 0.1762 0.7500 0.2052 1 S S4 2 0.3493 0.2500 0.8531 1 N N5 2 0.0911 0.7500 0.6034 1 ]
OQMD
1507892
Ho3Zr3MnBi2
data_[Ho3Zr3Mn1Bi2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Zr 1.3300 1.5500 0.8600 Mn 1.5500 1.4000 0.6483 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [8.1291] _cell_length_b [8.1291] _cell_length_c [3.8388] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Ho3Zr3MnBi2] _chemical_formula_sum '[Ho3 Zr3 Mn1 Bi2]' _cell_volume [219.6898] _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 [ Ho Ho0 3 0.0000 0.2404 0.0000 1 Zr Zr1 3 0.0000 0.6129 0.5000 1 Mn Mn2 1 0.0000 0.0000 0.5000 1 Bi Bi3 2 0.3333 0.6667 0.0000 1 ]
ALEX_PBE
agm003639509
Sc4AlRu5
data_[Sc4Al1Ru5] 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 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.1861] _cell_length_b [3.1861] _cell_length_c [15.7371] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sc4AlRu5] _chemical_formula_sum '[Sc4 Al1 Ru5]' _cell_volume [159.7549] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.0000 0.1934 1 Sc Sc1 2 0.0000 0.0000 0.3975 1 Al Al2 1 0.0000 0.0000 0.0000 1 Ru Ru3 2 0.5000 0.5000 0.0882 1 Ru Ru4 2 0.5000 0.5000 0.2948 1 Ru Ru5 1 0.5000 0.5000 0.5000 1 ]
OQMD
805341
YGaFeAg
data_[Y4Ga4Fe4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ga 1.8100 1.3000 0.7600 Fe 1.8300 1.4000 0.8525 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6591] _cell_length_b [6.6591] _cell_length_c [6.6591] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YGaFeAg] _chemical_formula_sum '[Y4 Ga4 Fe4 Ag4]' _cell_volume [295.2933] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.0000 0.5000 1 Ga Ga1 4 0.0000 0.0000 0.0000 1 Fe Fe2 4 0.2500 0.2500 0.2500 1 Ag Ag3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm003573210
Ti6GaGe3
data_[Ti24Ga4Ge12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [9.7221] _cell_length_b [9.6436] _cell_length_c [6.9360] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Ti6GaGe3] _chemical_formula_sum '[Ti24 Ga4 Ge12]' _cell_volume [650.2890] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 8 0.0000 0.1690 0.0018 1 Ti Ti1 8 0.1723 0.5000 0.0000 1 Ti Ti2 8 0.2488 0.2499 0.2500 1 Ga Ga3 4 0.0000 0.3672 0.7500 1 Ge Ge4 8 0.1324 0.0009 0.7500 1 Ge Ge5 4 0.0000 0.3703 0.2500 1 ]