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8.78k
ALEX_PBE
agm001170498
TmPuAl4
data_[Tm4Pu4Al16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Pu 1.2800 1.7500 0.9675 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8159] _cell_length_b [7.8159] _cell_length_c [7.8159] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TmPuAl4] _chemical_formula_sum '[Tm4 Pu4 Al16]' _cell_volume [477.4589] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0000 0.0000 0.0000 1 Pu Pu1 4 0.2500 0.2500 0.2500 1 Al Al2 16 0.1246 0.1246 0.6246 1 ]
ALEX_PBE
agm001465085
V2InMoW
data_[V2In1Mo1W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 In 1.7800 1.5500 0.9400 Mo 2.1600 1.4500 0.7750 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6141] _cell_length_b [4.6141] _cell_length_c [4.9170] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [V2InMoW] _chemical_formula_sum '[V2 In1 Mo1 W1]' _cell_volume [104.6822] _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 [ V V0 2 0.0000 0.5000 0.0000 1 In In1 1 0.0000 0.0000 0.0000 1 Mo Mo2 1 0.5000 0.5000 0.5000 1 W W3 1 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm004268132
ScSiW2
data_[Sc2Si2W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Si 1.9000 1.1000 0.5400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.2946] _cell_length_b [3.3134] _cell_length_c [4.4721] _cell_angle_alpha [90.0000] _cell_angle_beta [112.8178] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [ScSiW2] _chemical_formula_sum '[Sc2 Si2 W4]' _cell_volume [126.9492] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0032 0.5000 0.5055 1 Si Si1 2 0.2375 0.5000 0.2233 1 W W2 2 0.2640 0.0000 0.7590 1 W W3 2 0.4953 0.5000 0.0122 1 ]
ALEX_PBE
agm003756478
CsCoF4
data_[Cs4Co4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Co 1.8800 1.3500 0.7683 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [13.8663] _cell_length_b [5.6382] _cell_length_c [5.5406] _cell_angle_alpha [90.0000] _cell_angle_beta [112.4854] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [CsCoF4] _chemical_formula_sum '[Cs4 Co4 F16]' _cell_volume [400.2388] _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 0.2370 0.7500 1 Co Co1 4 0.2500 0.2500 0.5000 1 F F2 8 0.1087 0.2844 0.3517 1 F F3 8 0.2333 0.0548 0.7533 1 ]
ALEX_SCAN
agm004037691
Cr2SiAs
data_[Cr2Si1As1] 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 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1098] _cell_length_b [4.1098] _cell_length_c [2.9056] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cr2SiAs] _chemical_formula_sum '[Cr2 Si1 As1]' _cell_volume [49.0782] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 2 0.0000 0.5000 0.0000 1 Si Si1 1 0.5000 0.5000 0.5000 1 As As2 1 0.0000 0.0000 0.5000 1 ]
OQMD
519425
AcTbNp2
data_[Ac4Tb4Np8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tb 1.1000 1.7500 0.9815 Np 1.3600 1.7500 1.0000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.9476] _cell_length_b [7.9476] _cell_length_c [7.9476] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [AcTbNp2] _chemical_formula_sum '[Ac4 Tb4 Np8]' _cell_volume [502.0080] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.0000 1 Ac Ac1 4 0.0000 0.0000 0.5000 1 Np Np2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001166759
Th3Ta5Te12
data_[Th24Ta40Te96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Ta 1.5000 1.4500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [17.2964] _cell_length_b [17.2964] _cell_length_c [17.2964] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Th3Ta5Te12] _chemical_formula_sum '[Th24 Ta40 Te96]' _cell_volume [5174.4520] _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 [ Th Th0 24 0.0000 0.2500 0.1250 1 Ta Ta1 24 0.0000 0.2500 0.3750 1 Ta Ta2 16 0.0000 0.0000 0.0000 1 Te Te3 96 0.0286 0.5648 0.3522 1 ]
OQMD
713860
LiScBeIn
data_[Li4Sc4Be4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sc 1.3600 1.6000 0.8850 Be 1.5700 1.0500 0.5900 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3451] _cell_length_b [6.3451] _cell_length_c [6.3451] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiScBeIn] _chemical_formula_sum '[Li4 Sc4 Be4 In4]' _cell_volume [255.4553] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2500 0.2500 0.2500 1 Sc Sc1 4 0.0000 0.0000 0.5000 1 Be Be2 4 0.2500 0.2500 0.7500 1 In In3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003085891
KHg3Pd
data_[K8Hg24Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [13.2765] _cell_length_b [12.5898] _cell_length_c [6.3226] _cell_angle_alpha [90.0000] _cell_angle_beta [99.0579] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [KHg3Pd] _chemical_formula_sum '[K8 Hg24 Pd8]' _cell_volume [1043.6358] _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 [ K K0 4 0.0000 0.2165 0.7500 1 K K1 4 0.0000 0.2888 0.2500 1 Hg Hg2 8 0.1035 0.0345 0.1621 1 Hg Hg3 8 0.2073 0.3609 0.9741 1 Hg Hg4 8 0.2353 0.3700 0.4671 1 Pd Pd5 8 0.0866 0.4844 0.6541 1 ]
ALEX_PBE
agm002683107
TeH2Pt
data_[Te4H8Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 H 2.2000 0.2500 0.0000 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.7574] _cell_length_b [5.7574] _cell_length_c [5.7574] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TeH2Pt] _chemical_formula_sum '[Te4 H8 Pt4]' _cell_volume [190.8456] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Te Te0 4 0.0000 0.0000 0.0000 1 H H1 8 0.2500 0.2500 0.2500 1 Pt Pt2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm006057737
Ti4NbOs3
data_[Ti4Nb1Os3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Nb 1.6000 1.4500 0.8200 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.0924] _cell_length_b [4.4423] _cell_length_c [8.9203] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Ti4NbOs3] _chemical_formula_sum '[Ti4 Nb1 Os3]' _cell_volume [122.5429] _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 0.5000 0.0000 0.2599 1 Ti Ti1 1 0.5000 0.5000 0.0000 1 Ti Ti2 1 0.5000 0.5000 0.5000 1 Nb Nb3 1 0.0000 0.0000 0.0000 1 Os Os4 2 0.0000 0.5000 0.2531 1 Os Os5 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004786302
AgHg2BSe4
data_[Ag2Hg4B2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 B 2.0400 0.8500 0.4100 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [5.8863] _cell_length_b [5.8863] _cell_length_c [11.5508] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [AgHg2BSe4] _chemical_formula_sum '[Ag2 Hg4 B2 Se8]' _cell_volume [400.2205] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 2 0.0000 0.5000 0.7500 1 Hg Hg1 2 0.0000 0.0000 0.5000 1 Hg Hg2 2 0.0000 0.5000 0.2500 1 B B3 2 0.0000 0.0000 0.0000 1 Se Se4 8 0.1968 0.7928 0.8922 1 ]
ALEX_PBE
agm004649353
Pm3Nd(Tm3Sc)2
data_[Pm6Nd2Tm12Sc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 Tm 1.2500 1.7500 1.0950 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.0788] _cell_length_b [10.5257] _cell_length_c [11.6034] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0351] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm3Nd(Tm3Sc)2] _chemical_formula_sum '[Pm6 Nd2 Tm12 Sc4]' _cell_volume [731.0678] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.1671 0.5000 1 Pm Pm1 2 0.0000 0.5000 0.5000 1 Nd Nd2 2 0.0000 0.0000 0.0000 1 Tm Tm3 8 0.2499 0.1679 0.2440 1 Tm Tm4 4 0.2457 0.5000 0.2441 1 Sc Sc5 4 0.0000 0.3332 0.0000 1 ]
ALEX_PBE
agm003422590
Cs3AgS2
data_[Cs12Ag4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [7.7381] _cell_length_b [14.4618] _cell_length_c [9.1853] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [Cs3AgS2] _chemical_formula_sum '[Cs12 Ag4 S8]' _cell_volume [1027.8976] _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 0.0000 0.2254 0.2500 1 Cs Cs1 4 0.0000 0.5000 0.2500 1 Ag Ag2 4 0.0000 0.0000 0.0000 1 S S3 8 0.2320 0.1118 0.5000 1 ]
ALEX_PBE
agm001817397
PrPu2Pa
data_[Pr1Pu2Pa1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Pu 1.2800 1.7500 0.9675 Pa 1.5000 1.8000 1.0400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3681] _cell_length_b [3.3681] _cell_length_c [9.5375] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PrPu2Pa] _chemical_formula_sum '[Pr1 Pu2 Pa1]' _cell_volume [108.1955] _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 Pu Pu1 2 0.5000 0.5000 0.2172 1 Pa Pa2 1 0.0000 0.0000 0.0000 1 ]
QE_TB
JQE-662712
Cd3Ni
data_[Cd6Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.0523] _cell_length_b [3.3739] _cell_length_c [6.1027] _cell_angle_alpha [90.0000] _cell_angle_beta [126.3625] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Cd3Ni] _chemical_formula_sum '[Cd6 Ni2]' _cell_volume [150.0924] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.0448 0.0000 0.9747 1 Cd Cd1 2 0.2124 0.0000 0.6833 1 Cd Cd2 2 0.3232 0.5000 0.3841 1 Ni Ni3 2 0.4778 0.0000 0.2469 1 ]
OQMD
532161
CsTa2Be
data_[Cs4Ta8Be4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ta 1.5000 1.4500 0.8200 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.6640] _cell_length_b [6.6640] _cell_length_c [6.6640] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CsTa2Be] _chemical_formula_sum '[Cs4 Ta8 Be4]' _cell_volume [295.9353] _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 Ta Ta1 8 0.2500 0.2500 0.2500 1 Be Be2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003949281
CaOsCl2
data_[Ca2Os2Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Os 2.2000 1.3000 0.6730 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.1505] _cell_length_b [3.7409] _cell_length_c [16.2447] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [CaOsCl2] _chemical_formula_sum '[Ca2 Os2 Cl4]' _cell_volume [191.4550] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.1888 1 Os Os1 2 0.0000 0.5000 0.5361 1 Cl Cl2 2 0.0000 0.0000 0.7707 1 Cl Cl3 2 0.0000 0.5000 0.0044 1 ]
ALEX_SCAN
agm002482740
LaAgGe3
data_[La1Ag1Ge3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ag 1.9300 1.6000 1.0867 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.5029] _cell_length_b [5.5029] _cell_length_c [5.5029] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LaAgGe3] _chemical_formula_sum '[La1 Ag1 Ge3]' _cell_volume [166.6412] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.5000 1 Ag Ag1 1 0.0000 0.0000 0.0000 1 Ge Ge2 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm001956470
Er2ZnBi
data_[Er6Zn3Bi3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Zn 1.6500 1.3500 0.8800 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5096] _cell_length_b [3.5096] _cell_length_c [32.1843] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Er2ZnBi] _chemical_formula_sum '[Er6 Zn3 Bi3]' _cell_volume [343.3193] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 6 0.0000 0.0000 0.0984 1 Zn Zn1 3 -0.0000 -0.0000 0.5000 1 Bi Bi2 3 0.0000 0.0000 0.0000 1 ]
OQMD
343894
SbP3
data_[Sb1P3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1556] _cell_length_b [4.1556] _cell_length_c [4.1556] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SbP3] _chemical_formula_sum '[Sb1 P3]' _cell_volume [71.7628] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sb Sb0 1 0.0000 0.0000 0.0000 1 P P1 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm002928445
Li2Zn2Pb
data_[Li4Zn4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1404] _cell_length_b [4.1404] _cell_length_c [11.7753] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Li2Zn2Pb] _chemical_formula_sum '[Li4 Zn4 Pb2]' _cell_volume [201.8600] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.5000 0.2500 1 Zn Zn1 4 0.0000 0.0000 0.3933 1 Pb Pb2 2 0.0000 0.0000 0.0000 1 ]
QE_TB
JQE-520873
InI2
data_[In1I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [4.3294] _cell_length_b [4.0146] _cell_length_c [7.3345] _cell_angle_alpha [90.0000] _cell_angle_beta [100.1248] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [InI2] _chemical_formula_sum '[In1 I2]' _cell_volume [125.4933] _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 0.0824 0.0000 0.0007 1 I I1 1 0.6305 0.5000 0.1661 1 I I2 1 0.9865 0.5000 0.6958 1 ]
ALEX_PBE
agm003558565
LaPr3Dy4
data_[La2Pr6Dy8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [11.7135] _cell_length_b [7.3649] _cell_length_c [6.3496] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [LaPr3Dy4] _chemical_formula_sum '[La2 Pr6 Dy8]' _cell_volume [547.7740] _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 0.8726 0.1463 1 Pr Pr1 4 0.2498 0.8706 0.4827 1 Pr Pr2 2 0.0000 0.1282 0.6466 1 Dy Dy3 4 0.2495 0.3795 0.4803 1 Dy Dy4 2 0.0000 0.3794 0.1481 1 Dy Dy5 2 0.0000 0.6192 0.6483 1 ]
ALEX_PBE
agm005134775
Sc2NbAl2Ru5
data_[Sc4Nb2Al4Ru10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Nb 1.6000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.8918] _cell_length_b [9.8918] _cell_length_c [3.2806] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Sc2NbAl2Ru5] _chemical_formula_sum '[Sc4 Nb2 Al4 Ru10]' _cell_volume [320.9953] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.1704 0.3296 0.0000 1 Nb Nb1 2 0.0000 0.0000 0.0000 1 Al Al2 4 0.1278 0.6278 0.0000 1 Ru Ru3 8 0.0691 0.8010 0.5000 1 Ru Ru4 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005487102
Be3Rh4
data_[Be3Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [4.4280] _cell_length_b [4.4280] _cell_length_c [4.8918] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Be3Rh4] _chemical_formula_sum '[Be3 Rh4]' _cell_volume [83.0647] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 3 0.0000 0.5000 0.0000 1 Rh Rh1 2 0.0000 0.0000 0.2533 1 Rh Rh2 2 0.3333 0.6667 0.5000 1 ]
ALEX_PBE
agm003834907
ZrScSe2
data_[Zr1Sc1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Sc 1.3600 1.6000 0.8850 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3766] _cell_length_b [3.3766] _cell_length_c [6.7295] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZrScSe2] _chemical_formula_sum '[Zr1 Sc1 Se2]' _cell_volume [76.7238] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.0000 0.0000 0.5000 1 Sc Sc1 1 0.0000 0.0000 0.0000 1 Se Se2 2 0.5000 0.5000 0.2548 1 ]
ALEX_PBE
agm004787334
NaLi2PuO4
data_[Na1Li2Pu1O4] 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 Pu 1.2800 1.7500 0.9675 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [5.2986] _cell_length_b [3.3564] _cell_length_c [5.6216] _cell_angle_alpha [90.0000] _cell_angle_beta [108.6567] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [NaLi2PuO4] _chemical_formula_sum '[Na1 Li2 Pu1 O4]' _cell_volume [94.7221] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.5000 0.5000 0.0000 1 Li Li1 1 0.0000 0.0000 0.0000 1 Li Li2 1 0.0000 0.5000 0.5000 1 Pu Pu3 1 0.5000 0.0000 0.5000 1 O O4 2 0.2498 0.5000 0.2730 1 O O5 2 0.2667 0.0000 0.7139 1 ]
ALEX_PBE
agm002894130
TlSn2Te
data_[Tl4Sn8Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.7763] _cell_length_b [6.7763] _cell_length_c [14.4295] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [TlSn2Te] _chemical_formula_sum '[Tl4 Sn8 Te4]' _cell_volume [662.5721] _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 0.0000 0.0000 0.0000 1 Sn Sn1 8 0.2413 0.2500 0.1250 1 Te Te2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001920920
ErPuZrSc
data_[Er4Pu4Zr4Sc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Pu 1.2800 1.7500 0.9675 Zr 1.3300 1.5500 0.8600 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4364] _cell_length_b [7.4364] _cell_length_c [7.4364] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ErPuZrSc] _chemical_formula_sum '[Er4 Pu4 Zr4 Sc4]' _cell_volume [411.2321] _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 0.2500 0.2500 0.2500 1 Pu Pu1 4 0.2500 0.2500 0.7500 1 Zr Zr2 4 0.0000 0.0000 0.0000 1 Sc Sc3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004510754
Pu2Zn4Ga3Ge
data_[Pu2Zn4Ga3Ge1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.2297] _cell_length_b [4.2297] _cell_length_c [10.5841] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Pu2Zn4Ga3Ge] _chemical_formula_sum '[Pu2 Zn4 Ga3 Ge1]' _cell_volume [189.3565] _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 2 0.0000 0.5000 0.2527 1 Zn Zn1 2 0.0000 0.5000 0.6364 1 Zn Zn2 1 0.0000 0.0000 0.0000 1 Zn Zn3 1 0.5000 0.5000 0.0000 1 Ga Ga4 2 0.0000 0.5000 0.8641 1 Ga Ga5 1 0.5000 0.5000 0.5000 1 Ge Ge6 1 0.0000 0.0000 0.5000 1 ]
MP
mp-504968
RbFeCl4
data_[Rb4Fe4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Fe 1.8300 1.4000 0.8525 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.5470] _cell_length_b [7.2790] _cell_length_c [9.5322] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [RbFeCl4] _chemical_formula_sum '[Rb4 Fe4 Cl16]' _cell_volume [801.1856] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.1798 0.2500 0.3376 1 Fe Fe1 4 0.0675 0.2500 0.8108 1 Cl Cl2 8 0.0813 0.0036 0.6747 1 Cl Cl3 4 0.0983 0.7500 0.0762 1 Cl Cl4 4 0.2168 0.2500 0.9547 1 ]
ALEX_PBE
agm006023483
Cu(PdSe2)2
data_[Cu8Pd16Se32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.5657] _cell_length_b [10.5657] _cell_length_c [10.5657] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Cu(PdSe2)2] _chemical_formula_sum '[Cu8 Pd16 Se32]' _cell_volume [1179.4826] _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 [ Cu Cu0 8 0.0000 0.0000 0.0000 1 Pd Pd1 16 0.1250 0.1250 0.6250 1 Se Se2 32 0.1166 0.1166 0.3834 1 ]
ALEX_PBE
agm004187995
MnCrPb2
data_[Mn3Cr3Pb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.2348] _cell_length_b [3.2348] _cell_length_c [30.4647] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [MnCrPb2] _chemical_formula_sum '[Mn3 Cr3 Pb6]' _cell_volume [276.0685] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 3 0.0000 0.0000 0.7656 1 Cr Cr1 3 0.0000 0.0000 0.4839 1 Pb Pb2 3 0.0000 0.0000 0.0155 1 Pb Pb3 3 0.0000 0.0000 0.2350 1 ]
MP
mp-5770
AgNO2
data_[Ag2N2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.9084] _cell_length_b [6.3345] _cell_length_c [5.1073] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [AgNO2] _chemical_formula_sum '[Ag2 N2 O4]' _cell_volume [126.4459] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 2 0.0000 0.0000 0.9566 1 N N1 2 0.0000 0.0000 0.3929 1 O O2 4 0.0000 0.1689 0.5252 1 ]
ALEX_PBE
agm005153750
Tb2Pr5SmY
data_[Tb8Pr20Sm4Y4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [5.7098] _cell_length_b [20.7341] _cell_length_c [10.7710] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Tb2Pr5SmY] _chemical_formula_sum '[Tb8 Pr20 Sm4 Y4]' _cell_volume [1275.1596] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.1124 0.7379 1 Tb Tb1 4 0.0000 0.1156 0.3112 1 Pr Pr2 4 0.0000 0.0145 0.0182 1 Pr Pr3 4 0.0000 0.2789 0.3116 1 Pr Pr4 4 0.0000 0.2953 0.7049 1 Pr Pr5 4 0.0000 0.3871 0.0236 1 Pr Pr6 4 0.0000 0.4819 0.7447 1 Sm Sm7 4 0.0000 0.1999 0.0101 1 Y Y8 4 0.0000 0.4072 0.4619 1 ]
ALEX_PBE
agm001841829
TbHgRh
data_[Tb2Hg2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Hg 2.0000 1.5000 1.2450 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.6285] _cell_length_b [3.6285] _cell_length_c [9.5513] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [TbHgRh] _chemical_formula_sum '[Tb2 Hg2 Rh2]' _cell_volume [125.7507] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.9363 1 Hg Hg1 2 0.0000 0.0000 0.6226 1 Rh Rh2 2 0.0000 0.0000 0.2911 1 ]
OQMD
1381849
EuMnTlS3
data_[Eu2Mn2Tl2S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Mn 1.5500 1.4000 0.6483 Tl 1.6200 1.9000 1.3325 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.2180] _cell_length_b [4.3270] _cell_length_c [9.5059] _cell_angle_alpha [90.0000] _cell_angle_beta [106.5670] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [EuMnTlS3] _chemical_formula_sum '[Eu2 Mn2 Tl2 S6]' _cell_volume [284.5694] _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 [ Eu Eu0 2 0.2283 0.7500 0.4350 1 Mn Mn1 2 0.1169 0.2500 0.1474 1 Tl Tl2 2 0.3587 0.2500 0.8354 1 S S3 2 0.0510 0.7500 0.6736 1 S S4 2 0.1577 0.7500 0.0624 1 S S5 2 0.4233 0.2500 0.3177 1 ]
ALEX_PBE
agm002778179
HfPdO2
data_[Hf3Pd3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3053] _cell_length_b [3.3053] _cell_length_c [17.8835] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [HfPdO2] _chemical_formula_sum '[Hf3 Pd3 O6]' _cell_volume [169.2000] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 3 -0.0000 -0.0000 0.5000 1 Pd Pd1 3 0.0000 0.0000 0.0000 1 O O2 6 0.0000 0.0000 0.1171 1 ]
ALEX_PBE
agm005663254
Cs4Br5N2
data_[Cs4Br5N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.4897] _cell_length_b [10.2504] _cell_length_c [11.5305] _cell_angle_alpha [65.5307] _cell_angle_beta [76.6179] _cell_angle_gamma [89.9778] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Cs4Br5N2] _chemical_formula_sum '[Cs4 Br5 N2]' _cell_volume [571.1775] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.0037 0.7856 0.9936 1 Cs Cs1 2 0.2562 0.2593 0.4913 1 Br Br2 2 0.1598 0.4934 0.6823 1 Br Br3 2 0.1699 0.8444 0.6610 1 Br Br4 1 0.5000 0.0000 0.0000 1 N N5 2 0.4985 0.5554 0.9975 1 ]
ALEX_PBE
agm004841215
Hf2ScUP4
data_[Hf2Sc1U1P4] 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 U 1.3800 1.7500 0.9913 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.5188] _cell_length_b [3.7624] _cell_length_c [6.5190] _cell_angle_alpha [90.0000] _cell_angle_beta [109.1859] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Hf2ScUP4] _chemical_formula_sum '[Hf2 Sc1 U1 P4]' _cell_volume [151.0054] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.5000 0.0000 0.5000 1 Hf Hf1 1 0.5000 0.5000 0.0000 1 Sc Sc2 1 0.0000 0.0000 0.0000 1 U U3 1 0.0000 0.5000 0.5000 1 P P4 2 0.2550 0.5000 0.2488 1 P P5 2 0.2592 0.0000 0.7578 1 ]
OQMD
1614785
La2NiBi4Rh
data_[La2Ni1Bi4Rh1] 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 Bi 2.0200 1.6000 1.0350 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.6641] _cell_length_b [4.6641] _cell_length_c [9.8837] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [La2NiBi4Rh] _chemical_formula_sum '[La2 Ni1 Bi4 Rh1]' _cell_volume [215.0106] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.2294 1 Ni Ni1 1 0.0000 0.0000 0.0000 1 Bi Bi2 2 0.0000 0.5000 0.8528 1 Bi Bi3 1 0.0000 0.0000 0.5000 1 Bi Bi4 1 0.5000 0.5000 0.5000 1 Rh Rh5 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm002510105
LiSnOs3
data_[Li1Sn1Os3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sn 1.9600 1.4500 0.8300 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2133] _cell_length_b [4.2133] _cell_length_c [4.2133] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LiSnOs3] _chemical_formula_sum '[Li1 Sn1 Os3]' _cell_volume [74.7938] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.0000 1 Sn Sn1 1 0.5000 0.5000 0.5000 1 Os Os2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001442746
YBSbMo2
data_[Y1B1Sb1Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 B 2.0400 0.8500 0.4100 Sb 2.0500 1.4500 0.8300 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0269] _cell_length_b [5.0269] _cell_length_c [4.3961] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YBSbMo2] _chemical_formula_sum '[Y1 B1 Sb1 Mo2]' _cell_volume [111.0901] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.0000 1 B B1 1 0.0000 0.0000 0.5000 1 Sb Sb2 1 0.5000 0.5000 0.5000 1 Mo Mo3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003820330
ScTl2In
data_[Sc2Tl4In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.4763] _cell_length_b [11.0177] _cell_length_c [3.4449] _cell_angle_alpha [90.0000] _cell_angle_beta [121.6546] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [ScTl2In] _chemical_formula_sum '[Sc2 Tl4 In2]' _cell_volume [209.2374] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.0000 0.0000 1 Tl Tl1 4 0.2500 0.2500 0.5000 1 In In2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004850781
Sm4PbSeS2
data_[Sm4Pb1Se1S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Pb 2.3300 1.8000 1.1225 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.2695] _cell_length_b [4.1376] _cell_length_c [7.3096] _cell_angle_alpha [90.0000] _cell_angle_beta [109.1103] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Sm4PbSeS2] _chemical_formula_sum '[Sm4 Pb1 Se1 S2]' _cell_volume [207.7449] _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 0.2322 0.0000 0.7239 1 Sm Sm1 2 0.2508 0.5000 0.2694 1 Pb Pb2 1 0.5000 0.5000 0.0000 1 Se Se3 1 0.0000 0.0000 0.0000 1 S S4 1 0.0000 0.5000 0.5000 1 S S5 1 0.5000 0.0000 0.5000 1 ]
ALEX_PBE
agm003034190
AlTlS2
data_[Al4Tl4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Tl 1.6200 1.9000 1.3325 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.7212] _cell_length_b [7.0771] _cell_length_c [15.2843] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [AlTlS2] _chemical_formula_sum '[Al4 Tl4 S8]' _cell_volume [402.5157] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.0000 0.0000 0.0962 1 Tl Tl1 4 0.0000 0.0000 0.3684 1 S S2 4 0.0000 0.2456 0.0000 1 S S3 4 0.0000 0.5000 0.3164 1 ]
ALEX_PBE
agm003772233
NaPmHg6
data_[Na1Pm1Hg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pm 1.1300 1.8500 1.1100 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [6.6830] _cell_length_b [6.6830] _cell_length_c [5.1760] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [NaPmHg6] _chemical_formula_sum '[Na1 Pm1 Hg6]' _cell_volume [200.2021] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.3333 0.6667 0.0000 1 Pm Pm1 1 0.0000 0.0000 0.5000 1 Hg Hg2 3 0.3401 0.1701 0.0000 1 Hg Hg3 3 0.5002 0.0004 0.5000 1 ]
QE_TB
JQE-465432
YGaI
data_[Y1Ga1I1] 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 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [5.2918] _cell_length_b [5.2918] _cell_length_c [9.3135] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [YGaI] _chemical_formula_sum '[Y1 Ga1 I1]' _cell_volume [260.8051] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.0000 1 Ga Ga1 1 0.0000 0.0000 0.2878 1 I I2 1 0.0000 0.0000 0.7374 1 ]
ALEX_PBE
agm001737862
GaTePdN2
data_[Ga1Te1Pd1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Te 2.1000 1.4000 1.2933 Pd 2.2000 1.4000 0.8462 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8841] _cell_length_b [3.8841] _cell_length_c [6.1250] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [GaTePdN2] _chemical_formula_sum '[Ga1 Te1 Pd1 N2]' _cell_volume [92.4028] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 1 0.0000 0.0000 0.0000 1 Te Te1 1 0.0000 0.0000 0.5000 1 Pd Pd2 1 0.5000 0.5000 0.5000 1 N N3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004752350
CePu(AsPt)2
data_[Ce1Pu1As2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pu 1.2800 1.7500 0.9675 As 2.1800 1.1500 0.6600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.3233] _cell_length_b [4.3233] _cell_length_c [7.8816] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [CePu(AsPt)2] _chemical_formula_sum '[Ce1 Pu1 As2 Pt2]' _cell_volume [127.5747] _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 Pu Pu1 1 0.0000 0.0000 0.5000 1 As As2 2 0.3333 0.6667 0.7316 1 Pt Pt3 2 0.3333 0.6667 0.2356 1 ]
ALEX_PBE
agm002759867
TlFeCl2
data_[Tl3Fe3Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Fe 1.8300 1.4000 0.8525 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4342] _cell_length_b [3.4342] _cell_length_c [27.1343] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TlFeCl2] _chemical_formula_sum '[Tl3 Fe3 Cl6]' _cell_volume [277.1481] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 3 0.0000 0.0000 0.0000 1 Fe Fe1 3 -0.0000 -0.0000 0.5000 1 Cl Cl2 6 0.0000 0.0000 0.1219 1 ]
ALEX_PBE
agm005032252
Pr3SbPbBr
data_[Pr6Sb2Pb2Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sb 2.0500 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.8728] _cell_length_b [4.4489] _cell_length_c [11.7665] _cell_angle_alpha [90.0000] _cell_angle_beta [102.3139] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Pr3SbPbBr] _chemical_formula_sum '[Pr6 Sb2 Pb2 Br2]' _cell_volume [402.6430] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0537 0.2500 0.1568 1 Pr Pr1 2 0.2861 0.2500 0.4986 1 Pr Pr2 2 0.4555 0.7500 0.8315 1 Sb Sb3 2 0.2363 0.2500 0.9393 1 Pb Pb4 2 0.3467 0.7500 0.3082 1 Br Br5 2 0.1217 0.7500 0.6263 1 ]
OQMD
1103670
GaGe
data_[Ga4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.4035] _cell_length_b [5.4035] _cell_length_c [5.4035] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [GaGe] _chemical_formula_sum '[Ga4 Ge4]' _cell_volume [157.7728] _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 [ Ga Ga0 4 0.0000 0.0000 0.0000 1 Ge Ge1 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003706299
TbPr3Sc
data_[Tb8Pr24Sc8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [11.7290] _cell_length_b [11.9103] _cell_length_c [9.6269] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [TbPr3Sc] _chemical_formula_sum '[Tb8 Pr24 Sc8]' _cell_volume [1344.8458] _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 [ Tb Tb0 8 0.0000 0.1365 0.4344 1 Pr Pr1 16 0.1758 0.1395 0.0937 1 Pr Pr2 8 0.0000 0.0917 0.8055 1 Sc Sc3 8 0.2500 0.1133 0.7500 1 ]
QE_TB
JQE-184760
BeBi2Sb
data_[Be2Bi4Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Bi 2.0200 1.6000 1.0350 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.8081] _cell_length_b [4.8081] _cell_length_c [8.2710] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [BeBi2Sb] _chemical_formula_sum '[Be2 Bi4 Sb2]' _cell_volume [191.2049] _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 0.5000 0.2500 1 Bi Bi1 2 0.0000 0.0000 0.0000 1 Bi Bi2 2 0.0000 0.5000 0.7500 1 Sb Sb3 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005468784
K5Pb
data_[K20Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [10.8828] _cell_length_b [10.8828] _cell_length_c [10.8828] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [K5Pb] _chemical_formula_sum '[K20 Pb4]' _cell_volume [1288.9044] _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 16 0.1270 0.1270 0.3730 1 K K1 4 0.2500 0.2500 0.7500 1 Pb Pb2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004403357
ZrSi2Ag
data_[Zr3Si6Ag3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Si 1.9000 1.1000 0.5400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.0433] _cell_length_b [3.0433] _cell_length_c [26.2005] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [ZrSi2Ag] _chemical_formula_sum '[Zr3 Si6 Ag3]' _cell_volume [210.1534] _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 3 0.0000 0.0000 0.4943 1 Si Si1 3 0.0000 0.0000 0.0052 1 Si Si2 3 0.0000 0.0000 0.7413 1 Ag Ag3 3 0.0000 0.0000 0.2592 1 ]
ALEX_SCAN
agm002186532
Sc2InSi2
data_[Sc4In2Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 In 1.7800 1.5500 0.9400 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.8320] _cell_length_b [6.8320] _cell_length_c [3.8823] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Sc2InSi2] _chemical_formula_sum '[Sc4 In2 Si4]' _cell_volume [181.2142] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.1766 0.6766 0.5000 1 In In1 2 0.0000 0.0000 0.0000 1 Si Si2 4 0.1202 0.3798 0.0000 1 ]
ALEX_PBE
agm004655755
La2Pm3Sm6Tm
data_[La4Pm6Sm12Tm2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pm 1.1300 1.8500 1.1100 Sm 1.1700 1.8500 1.2290 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.3126] _cell_length_b [10.9296] _cell_length_c [12.0964] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0641] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La2Pm3Sm6Tm] _chemical_formula_sum '[La4 Pm6 Sm12 Tm2]' _cell_volume [821.7416] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.3334 0.0000 1 Pm Pm1 4 0.0000 0.1664 0.5000 1 Pm Pm2 2 0.0000 0.5000 0.5000 1 Sm Sm3 8 0.2492 0.1657 0.2509 1 Sm Sm4 4 0.2480 0.0000 0.7488 1 Tm Tm5 2 0.0000 0.0000 0.0000 1 ]
OQMD
549183
Gd2PuAs
data_[Gd8Pu4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Pu 1.2800 1.7500 0.9675 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4046] _cell_length_b [7.4046] _cell_length_c [7.4046] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Gd2PuAs] _chemical_formula_sum '[Gd8 Pu4 As4]' _cell_volume [405.9739] _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 [ Gd Gd0 8 0.2500 0.2500 0.2500 1 Pu Pu1 4 0.0000 0.0000 0.0000 1 As As2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004536588
LiLa2P3Rh4
data_[Li1La2P3Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.1048] _cell_length_b [4.1048] _cell_length_c [10.0347] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [LiLa2P3Rh4] _chemical_formula_sum '[Li1 La2 P3 Rh4]' _cell_volume [169.0826] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.5000 0.0000 1 La La1 2 0.0000 0.5000 0.2436 1 P P2 2 0.0000 0.5000 0.6347 1 P P3 1 0.0000 0.0000 0.0000 1 Rh Rh4 2 0.0000 0.5000 0.8691 1 Rh Rh5 1 0.0000 0.0000 0.5000 1 Rh Rh6 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005790556
Nd7Dy12Sc
data_[Nd14Dy24Sc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [11.3186] _cell_length_b [11.3186] _cell_length_c [11.3186] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [Nd7Dy12Sc] _chemical_formula_sum '[Nd14 Dy24 Sc2]' _cell_volume [1450.0168] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 8 0.2500 0.2500 0.2500 1 Nd Nd1 6 0.0000 0.0000 0.5000 1 Dy Dy2 24 0.0000 0.2418 0.2418 1 Sc Sc3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003063157
MgTlF3
data_[Mg4Tl4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.3966] _cell_length_b [4.0113] _cell_length_c [8.0091] _cell_angle_alpha [90.0000] _cell_angle_beta [100.3018] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [MgTlF3] _chemical_formula_sum '[Mg4 Tl4 F12]' _cell_volume [328.6237] _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 0.1344 0.0000 0.9273 1 Tl Tl1 4 0.1141 0.5000 0.3694 1 F F2 4 0.0635 0.0000 0.1495 1 F F3 4 0.1557 0.0000 0.6894 1 F F4 4 0.1693 0.5000 0.9596 1 ]
ALEX_PBE
agm004987036
Dy2NpWN6
data_[Dy2Np1W1N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Np 1.3600 1.7500 1.0000 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [5.6440] _cell_length_b [5.6440] _cell_length_c [4.4480] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Dy2NpWN6] _chemical_formula_sum '[Dy2 Np1 W1 N6]' _cell_volume [141.6891] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.0000 0.5000 0.0153 1 Np Np1 1 0.0000 0.0000 0.6278 1 W W2 1 0.5000 0.5000 0.5911 1 N N3 4 0.2587 0.2587 0.7148 1 N N4 1 0.0000 0.0000 0.1540 1 N N5 1 0.5000 0.5000 0.1842 1 ]
ALEX_PBE
agm005742642
DyAgCl4
data_[Dy1Ag1Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ag 1.9300 1.6000 1.0867 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.5159] _cell_length_b [4.0001] _cell_length_c [7.2507] _cell_angle_alpha [90.0000] _cell_angle_beta [95.3489] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [DyAgCl4] _chemical_formula_sum '[Dy1 Ag1 Cl4]' _cell_volume [188.1612] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 1 0.0000 0.0000 0.0000 1 Ag Ag1 1 0.0000 0.5000 0.5000 1 Cl Cl2 2 0.1939 0.0000 0.6971 1 Cl Cl3 2 0.2420 0.5000 0.1381 1 ]
ALEX_PBE
agm002213715
YbGaSn
data_[Yb4Ga4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Ga 1.8100 1.3000 0.7600 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.4935] _cell_length_b [4.4935] _cell_length_c [17.2633] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [YbGaSn] _chemical_formula_sum '[Yb4 Ga4 Sn4]' _cell_volume [301.8765] _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 [ Yb Yb0 2 0.0000 0.0000 0.0000 1 Yb Yb1 2 0.0000 0.0000 0.2500 1 Ga Ga2 4 0.3333 0.6667 0.1673 1 Sn Sn3 4 0.3333 0.6667 0.8874 1 ]
ALEX_PBE
agm004679224
Ca3Zn2InAu9
data_[Ca3Zn2In1Au9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [8.0202] _cell_length_b [8.0202] _cell_length_c [6.6470] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Ca3Zn2InAu9] _chemical_formula_sum '[Ca3 Zn2 In1 Au9]' _cell_volume [370.2748] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.3333 0.6667 0.6557 1 Ca Ca1 1 0.0000 0.0000 0.0000 1 Zn Zn2 2 0.3333 0.6667 0.1453 1 In In3 1 0.0000 0.0000 0.5000 1 Au Au4 6 0.1709 0.3419 0.3106 1 Au Au5 3 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004148597
Sr2LaCl
data_[Sr4La2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.0412] _cell_length_b [5.0412] _cell_length_c [12.6408] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sr2LaCl] _chemical_formula_sum '[Sr4 La2 Cl2]' _cell_volume [321.2461] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.5000 0.2500 1 La La1 2 0.0000 0.0000 0.0000 1 Cl Cl2 2 0.0000 0.0000 0.5000 1 ]
MP
mp-862631
Ba2SbAu
data_[Ba8Sb4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sb 2.0500 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.3252] _cell_length_b [8.3252] _cell_length_c [8.3252] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ba2SbAu] _chemical_formula_sum '[Ba8 Sb4 Au4]' _cell_volume [577.0092] _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 8 0.2500 0.2500 0.2500 1 Sb Sb1 4 0.0000 0.0000 0.0000 1 Au Au2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004558718
Dy4Y(ErTm)2
data_[Dy8Y2Er4Tm4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.0056] _cell_length_b [3.5566] _cell_length_c [9.5118] _cell_angle_alpha [90.0000] _cell_angle_beta [101.5579] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Dy4Y(ErTm)2] _chemical_formula_sum '[Dy8 Y2 Er4 Tm4]' _cell_volume [563.6296] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0172 0.5000 0.3271 1 Dy Dy1 4 0.1793 0.0000 0.2447 1 Y Y2 2 0.0000 0.0000 0.0000 1 Er Er3 4 0.1505 0.0000 0.5944 1 Tm Tm4 4 0.1645 0.5000 0.9233 1 ]
ALEX_PBE
agm005829800
Ga2CuAu2
data_[Ga8Cu4Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.1600] _cell_length_b [10.2716] _cell_length_c [5.4852] _cell_angle_alpha [90.0000] _cell_angle_beta [91.1308] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Ga2CuAu2] _chemical_formula_sum '[Ga8 Cu4 Au8]' _cell_volume [346.9966] _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 [ Ga Ga0 4 0.0183 0.1494 0.3249 1 Ga Ga1 4 0.3704 0.6292 0.6686 1 Cu Cu2 4 0.3349 0.2458 0.5729 1 Au Au3 4 0.0525 0.0921 0.8100 1 Au Au4 4 0.4057 0.5867 0.1823 1 ]
ALEX_PBE
agm002796306
ZrReB2
data_[Zr4Re4B8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Re 1.9000 1.3500 0.7125 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.8246] _cell_length_b [4.8246] _cell_length_c [10.8531] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [ZrReB2] _chemical_formula_sum '[Zr4 Re4 B8]' _cell_volume [252.6210] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.0000 0.5000 1 Re Re1 4 0.0000 0.0000 0.0000 1 B B2 8 0.1844 0.2500 0.1250 1 ]
ALEX_PBE
agm004623842
Dy2Tl3RuO6
data_[Dy4Tl6Ru2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Tl 1.6200 1.9000 1.3325 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.8269] _cell_length_b [9.9867] _cell_length_c [7.5477] _cell_angle_alpha [90.0000] _cell_angle_beta [112.2646] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Dy2Tl3RuO6] _chemical_formula_sum '[Dy4 Tl6 Ru2 O12]' _cell_volume [406.4635] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.3329 0.0000 1 Tl Tl1 4 0.0000 0.1627 0.5000 1 Tl Tl2 2 0.0000 0.5000 0.5000 1 Ru Ru3 2 0.0000 0.0000 0.0000 1 O O4 8 0.2291 0.1525 0.1531 1 O O5 4 0.2269 0.0000 0.8434 1 ]
ALEX_PBE
agm005180514
LiCdAgPb
data_[Li2Cd2Ag2Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.5353] _cell_length_b [4.5353] _cell_length_c [8.2650] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [LiCdAgPb] _chemical_formula_sum '[Li2 Cd2 Ag2 Pb2]' _cell_volume [169.9995] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.7500 1 Cd Cd1 2 0.0000 0.0000 0.5000 1 Ag Ag2 2 0.0000 0.5000 0.2500 1 Pb Pb3 2 0.0000 0.0000 0.0000 1 ]
OQMD
545520
Sr2OsRu
data_[Sr8Os4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Os 2.2000 1.3000 0.6730 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2222] _cell_length_b [7.2222] _cell_length_c [7.2222] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Sr2OsRu] _chemical_formula_sum '[Sr8 Os4 Ru4]' _cell_volume [376.7153] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 8 0.2500 0.2500 0.2500 1 Ru Ru1 4 0.0000 0.0000 0.0000 1 Os Os2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003990426
ScRu2Se
data_[Sc2Ru4Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ru 2.2000 1.3000 0.6610 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.1611] _cell_length_b [4.3770] _cell_length_c [9.1142] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [ScRu2Se] _chemical_formula_sum '[Sc2 Ru4 Se2]' _cell_volume [126.1055] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.0000 0.5082 1 Ru Ru1 2 0.0000 0.0000 0.9848 1 Ru Ru2 2 0.0000 0.5000 0.7411 1 Se Se3 2 0.0000 0.5000 0.2659 1 ]
ALEX_PBE
agm001278188
LaHoPt
data_[La1Ho1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ho 1.2300 1.7500 1.0410 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.1791] _cell_length_b [4.1791] _cell_length_c [6.3382] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [LaHoPt] _chemical_formula_sum '[La1 Ho1 Pt1]' _cell_volume [95.8645] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.6667 0.3333 0.0822 1 Ho Ho1 1 0.0000 0.0000 0.5703 1 Pt Pt2 1 0.3333 0.6667 0.3475 1 ]
ALEX_PBE
agm006061271
Fe3Ni6Rh
data_[Fe6Ni12Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ni 1.9100 1.3500 0.7400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.7318] _cell_length_b [4.1284] _cell_length_c [8.8129] _cell_angle_alpha [90.0000] _cell_angle_beta [108.9828] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Fe3Ni6Rh] _chemical_formula_sum '[Fe6 Ni12 Rh2]' _cell_volume [231.6028] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 2 0.1954 0.7500 0.6344 1 Fe Fe1 2 0.2000 0.2500 0.9678 1 Fe Fe2 2 0.4043 0.2500 0.7713 1 Ni Ni3 2 0.0001 0.7500 0.8329 1 Ni Ni4 2 0.0070 0.2500 0.6718 1 Ni Ni5 2 0.1906 0.2500 0.4647 1 Ni Ni6 2 0.1948 0.7500 0.1293 1 Ni Ni7 2 0.3946 0.2500 0.2580 1 Ni Ni8 2 0.3974 0.7500 0.9334 1 Rh Rh9 2 0.3930 0.7500 0.4285 1 ]
ALEX_PBE
agm002949577
V2Zn2In
data_[V4Zn4In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.7776] _cell_length_b [3.7776] _cell_length_c [11.9551] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [V2Zn2In] _chemical_formula_sum '[V4 Zn4 In2]' _cell_volume [170.6006] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 4 0.0000 0.0000 0.4154 1 Zn Zn1 4 0.0000 0.5000 0.2500 1 In In2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004646916
K3U2CrTe6
data_[K6U4Cr2Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 U 1.3800 1.7500 0.9913 Cr 1.6600 1.4000 0.9400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.6695] _cell_length_b [13.2807] _cell_length_c [8.6170] _cell_angle_alpha [90.0000] _cell_angle_beta [107.3451] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K3U2CrTe6] _chemical_formula_sum '[K6 U4 Cr2 Te12]' _cell_volume [837.7816] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.1702 0.5000 1 K K1 2 0.0000 0.5000 0.5000 1 U U2 4 0.0000 0.3339 0.0000 1 Cr Cr3 2 0.0000 0.0000 0.0000 1 Te Te4 8 0.2275 0.1602 0.2022 1 Te Te5 4 0.2474 0.5000 0.2042 1 ]
ALEX_PBE
agm002965962
Ca2LaSe2
data_[Ca4La2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 La 1.1000 1.9500 1.1720 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.1644] _cell_length_b [8.1644] _cell_length_c [4.0493] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ca2LaSe2] _chemical_formula_sum '[Ca4 La2 Se4]' _cell_volume [269.9155] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.1540 0.6540 0.5000 1 La La1 2 0.0000 0.0000 0.0000 1 Se Se2 4 0.1526 0.3474 0.0000 1 ]
ALEX_PBE
agm003953314
YHg2Ir
data_[Y3Hg6Ir3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Hg 2.0000 1.5000 1.2450 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.8357] _cell_length_b [3.8357] _cell_length_c [23.6977] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [YHg2Ir] _chemical_formula_sum '[Y3 Hg6 Ir3]' _cell_volume [301.9440] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 3 0.0000 0.0000 0.7651 1 Hg Hg1 3 0.0000 0.0000 0.2388 1 Hg Hg2 3 0.0000 0.0000 0.9965 1 Ir Ir3 3 0.0000 0.0000 0.4995 1 ]
ALEX_PBE
agm002797159
MnIn2B
data_[Mn4In8B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 In 1.7800 1.5500 0.9400 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.5182] _cell_length_b [8.5182] _cell_length_c [4.2537] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [MnIn2B] _chemical_formula_sum '[Mn4 In8 B4]' _cell_volume [308.6472] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0000 0.0000 0.0000 1 In In1 8 0.1233 0.2500 0.6250 1 B B2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005729367
Pa(ClO3)2
data_[Pa4Cl8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [14.0995] _cell_length_b [8.4130] _cell_length_c [5.7912] _cell_angle_alpha [90.0000] _cell_angle_beta [102.0579] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Pa(ClO3)2] _chemical_formula_sum '[Pa4 Cl8 O24]' _cell_volume [671.7899] _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 0.1102 0.2500 1 Cl Cl1 8 0.2026 0.3876 0.2048 1 O O2 8 0.0783 0.0691 0.5886 1 O O3 8 0.0982 0.3131 0.1475 1 O O4 8 0.2004 0.4331 0.6993 1 ]
ALEX_PBE
agm001666864
SrCuSiAu2
data_[Sr1Cu1Si1Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9722] _cell_length_b [4.9722] _cell_length_c [4.5506] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrCuSiAu2] _chemical_formula_sum '[Sr1 Cu1 Si1 Au2]' _cell_volume [112.5054] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.5000 1 Si Si1 1 0.5000 0.5000 0.0000 1 Cu Cu2 1 0.5000 0.5000 0.5000 1 Au Au3 2 0.0000 0.5000 0.0000 1 ]
OQMD
1564889
BiSeSO2
data_[Bi2Se2S2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.7735] _cell_length_b [3.7735] _cell_length_c [11.9795] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [BiSeSO2] _chemical_formula_sum '[Bi2 Se2 S2 O4]' _cell_volume [170.5793] _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 [ Bi Bi0 2 0.0000 0.0000 0.0210 1 Se Se1 2 0.0000 0.0000 0.7206 1 S S2 2 0.0000 0.0000 0.4288 1 O O3 4 0.0000 0.5000 0.1648 1 ]
ALEX_PBE
agm003714272
PmNbSe3
data_[Pm4Nb4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Nb 1.6000 1.4500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.8055] _cell_length_b [3.7592] _cell_length_c [8.4911] _cell_angle_alpha [90.0000] _cell_angle_beta [92.2420] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [PmNbSe3] _chemical_formula_sum '[Pm4 Nb4 Se12]' _cell_volume [472.2353] _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 0.1035 0.5000 0.8979 1 Nb Nb1 4 0.2062 0.0000 0.3790 1 Se Se2 4 0.0542 0.0000 0.1705 1 Se Se3 4 0.1225 0.5000 0.5340 1 Se Se4 4 0.2480 0.5000 0.1648 1 ]
OQMD
470856
K2ZnCu
data_[K8Zn4Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.0108] _cell_length_b [8.0108] _cell_length_c [8.0108] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [K2ZnCu] _chemical_formula_sum '[K8 Zn4 Cu4]' _cell_volume [514.0687] _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 0.2500 0.2500 0.2500 1 Zn Zn1 4 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004876650
SrV2SiO8
data_[Sr1V2Si1O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 V 1.6300 1.3500 0.7775 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [5.3744] _cell_length_b [5.3744] _cell_length_c [6.6914] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [SrV2SiO8] _chemical_formula_sum '[Sr1 V2 Si1 O8]' _cell_volume [167.3820] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.0000 1 V V1 2 0.3333 0.6667 0.7354 1 Si Si2 1 0.0000 0.0000 0.5000 1 O O3 6 0.1413 0.3047 0.6610 1 O O4 2 0.3333 0.6667 0.9857 1 ]
OQMD
913256
ZnPdPb
data_[Zn4Pd4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3307] _cell_length_b [6.3307] _cell_length_c [6.3307] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZnPdPb] _chemical_formula_sum '[Zn4 Pd4 Pb4]' _cell_volume [253.7167] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.0000 0.0000 0.0000 1 Pd Pd1 4 0.2500 0.2500 0.2500 1 Pb Pb2 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm002005519
HfTh2Au
data_[Hf3Th6Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Th 1.3000 1.8000 1.0800 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3356] _cell_length_b [3.3356] _cell_length_c [33.7221] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [HfTh2Au] _chemical_formula_sum '[Hf3 Th6 Au3]' _cell_volume [324.9387] _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 [ Th Th0 6 0.0000 0.0000 0.0913 1 Hf Hf1 3 0.0000 0.0000 0.0000 1 Au Au2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm001122643
Ac2TeF
data_[Ac2Te1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Te 2.1000 1.4000 1.2933 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9223] _cell_length_b [3.9223] _cell_length_c [7.6566] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ac2TeF] _chemical_formula_sum '[Ac2 Te1 F1]' _cell_volume [117.7934] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.5000 0.5000 0.2452 1 Te Te1 1 0.0000 0.0000 0.5000 1 F F2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004196434
Sb2PRh
data_[Sb2P1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.5845] _cell_length_b [4.3796] _cell_length_c [5.1360] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Sb2PRh] _chemical_formula_sum '[Sb2 P1 Rh1]' _cell_volume [80.6278] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sb Sb0 1 0.0000 0.5000 0.5000 1 Sb Sb1 1 0.5000 0.5000 0.0000 1 P P2 1 0.0000 0.0000 0.0000 1 Rh Rh3 1 0.5000 0.0000 0.5000 1 ]
OQMD
1609570
CsRb(FeS2)2
data_[Cs2Rb2Fe4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Rb 0.8200 2.3500 1.6600 Fe 1.8300 1.4000 0.8525 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [7.2941] _cell_length_b [11.8278] _cell_length_c [5.4194] _cell_angle_alpha [90.0000] _cell_angle_beta [111.4068] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [CsRb(FeS2)2] _chemical_formula_sum '[Cs2 Rb2 Fe4 S8]' _cell_volume [435.2876] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.0000 0.6469 0.0000 1 Rb Rb1 2 0.0000 0.3545 0.5000 1 Fe Fe2 2 0.0000 0.0006 0.0000 1 Fe Fe3 2 0.0000 0.9975 0.5000 1 S S4 4 0.1796 0.0993 0.3406 1 S S5 4 0.1849 0.9010 0.8424 1 ]
ALEX_PBE
agm005832601
Na2Sr3Cu
data_[Na4Sr6Cu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sr 0.9500 2.0000 1.3200 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.1342] _cell_length_b [19.0858] _cell_length_c [4.2929] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Na2Sr3Cu] _chemical_formula_sum '[Na4 Sr6 Cu2]' _cell_volume [502.5937] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.2980 0.0000 1 Sr Sr1 4 0.0000 0.1156 0.5000 1 Sr Sr2 2 0.0000 0.5000 0.0000 1 Cu Cu3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004067490
Be3Re
data_[Be9Re3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.6687] _cell_length_b [7.6687] _cell_length_c [2.4985] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Be3Re] _chemical_formula_sum '[Be9 Re3]' _cell_volume [127.2475] _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 [ Be Be0 9 0.0000 0.5000 0.5000 1 Re Re1 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_SCAN
agm004291169
Mn2PBr
data_[Mn6P3Br3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6081] _cell_length_b [3.6081] _cell_length_c [17.2793] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Mn2PBr] _chemical_formula_sum '[Mn6 P3 Br3]' _cell_volume [194.8073] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 6 0.0000 0.0000 0.2169 1 P P1 3 -0.0000 -0.0000 0.5000 1 Br Br2 3 -0.0000 -0.0000 0.0000 1 ]
ALEX_PBE
agm001185227
SnPt4Pb
data_[Sn4Pt16Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7166] _cell_length_b [7.7166] _cell_length_c [7.7166] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SnPt4Pb] _chemical_formula_sum '[Sn4 Pt16 Pb4]' _cell_volume [459.4896] _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 [ Sn Sn0 4 0.0000 0.0000 0.5000 1 Pt Pt1 16 0.1252 0.1252 0.8748 1 Pb Pb2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004312307
CaCuAs2
data_[Ca1Cu1As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.8902] _cell_length_b [4.1797] _cell_length_c [5.5189] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [CaCuAs2] _chemical_formula_sum '[Ca1 Cu1 As2]' _cell_volume [89.7389] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.0000 1 Cu Cu1 1 0.0000 0.5000 0.5000 1 As As2 2 0.5000 0.5000 0.2404 1 ]