Datasets:
c-bone
/
alldb_clean

Dataset card Data Studio Files Community
1
Database
stringclasses
6 values
Material ID
stringlengths
4
12
Reduced Formula
stringlengths
1
25
CIF
stringlengths
759
8.78k
ALEX_PBE
agm001389368
HfScFeRe
data_[Hf4Sc4Fe4Re4] 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 Fe 1.8300 1.4000 0.8525 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4407] _cell_length_b [6.4407] _cell_length_c [6.4407] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HfScFeRe] _chemical_formula_sum '[Hf4 Sc4 Fe4 Re4]' _cell_volume [267.1754] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.0000 0.0000 0.5000 1 Sc Sc1 4 0.0000 0.0000 0.0000 1 Fe Fe2 4 0.2500 0.2500 0.2500 1 Re Re3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm005014263
Sm2DyAlN
data_[Sm2Dy1Al1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 Al 1.6100 1.2500 0.6750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9199] _cell_length_b [4.9199] _cell_length_c [4.7753] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sm2DyAlN] _chemical_formula_sum '[Sm2 Dy1 Al1 N1]' _cell_volume [115.5876] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.5000 0.0000 1 Dy Dy1 1 0.0000 0.0000 0.5000 1 Al Al2 1 0.5000 0.5000 0.5000 1 N N3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004038366
TlSi2Tc
data_[Tl1Si2Tc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Si 1.9000 1.1000 0.5400 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.2721] _cell_length_b [4.4927] _cell_length_c [4.6425] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [TlSi2Tc] _chemical_formula_sum '[Tl1 Si2 Tc1]' _cell_volume [68.2462] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.0000 0.5000 0.5000 1 Si Si1 1 0.0000 0.0000 0.0000 1 Si Si2 1 0.5000 0.0000 0.5000 1 Tc Tc3 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm004519706
La2Sb3Pt4Rh
data_[La2Sb3Pt4Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sb 2.0500 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.4960] _cell_length_b [4.4960] _cell_length_c [10.9691] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [La2Sb3Pt4Rh] _chemical_formula_sum '[La2 Sb3 Pt4 Rh1]' _cell_volume [221.7318] _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 0.7430 1 Sb Sb1 2 0.0000 0.5000 0.1308 1 Sb Sb2 1 0.0000 0.0000 0.5000 1 Pt Pt3 2 0.0000 0.5000 0.3651 1 Pt Pt4 1 0.0000 0.0000 0.0000 1 Pt Pt5 1 0.5000 0.5000 0.0000 1 Rh Rh6 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004096512
CrAsPb
data_[Cr1As1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 As 2.1800 1.1500 0.6600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.2576] _cell_length_b [4.2576] _cell_length_c [4.5316] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [CrAsPb] _chemical_formula_sum '[Cr1 As1 Pb1]' _cell_volume [71.1409] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.6667 0.3333 0.0000 1 As As1 1 0.0000 0.0000 0.0000 1 Pb Pb2 1 0.3333 0.6667 0.5000 1 ]
ALEX_SCAN
agm002990911
Li(MgTl)2
data_[Li2Mg4Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.8295] _cell_length_b [7.8295] _cell_length_c [3.8304] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Li(MgTl)2] _chemical_formula_sum '[Li2 Mg4 Tl4]' _cell_volume [234.8072] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.0000 1 Mg Mg1 4 0.1504 0.6504 0.5000 1 Tl Tl2 4 0.1517 0.3483 0.0000 1 ]
OQMD
1550574
Ba2InHg3
data_[Ba4In2Hg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [12.1511] _cell_length_b [5.2461] _cell_length_c [8.4600] _cell_angle_alpha [90.0000] _cell_angle_beta [133.7926] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Ba2InHg3] _chemical_formula_sum '[Ba4 In2 Hg6]' _cell_volume [389.2851] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0431 0.0000 0.7981 1 Ba Ba1 2 0.4552 0.5000 0.1996 1 In In2 2 0.1645 0.5000 0.6001 1 Hg Hg3 2 0.1652 0.5000 0.2282 1 Hg Hg4 2 0.3303 0.0000 0.7813 1 Hg Hg5 2 0.3418 0.0000 0.3928 1 ]
ALEX_SCAN
agm002573341
Rb3PSe
data_[Rb3P1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [6.4224] _cell_length_b [6.4224] _cell_length_c [6.4224] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Rb3PSe] _chemical_formula_sum '[Rb3 P1 Se1]' _cell_volume [264.9013] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 3 0.0000 0.5000 0.5000 1 P P1 1 0.0000 0.0000 0.0000 1 Se Se2 1 0.5000 0.5000 0.5000 1 ]
ALEX_SCAN
agm003261187
KCa7
data_[K4Ca28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ca 1.0000 1.8000 1.1400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.0704] _cell_length_b [11.0704] _cell_length_c [11.0704] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [KCa7] _chemical_formula_sum '[K4 Ca28]' _cell_volume [1356.7192] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.0000 1 Ca Ca1 24 0.0000 0.2500 0.2500 1 Ca Ca2 4 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002343973
PrMgTl
data_[Pr2Mg2Tl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.9499] _cell_length_b [4.9499] _cell_length_c [7.5111] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [PrMgTl] _chemical_formula_sum '[Pr2 Mg2 Tl2]' _cell_volume [159.3762] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.0000 0.0000 1 Mg Mg1 2 0.3333 0.6667 0.7500 1 Tl Tl2 2 0.3333 0.6667 0.2500 1 ]
ALEX_PBE
agm002878893
Rb2LaPd
data_[Rb8La4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 La 1.1000 1.9500 1.1720 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [11.6292] _cell_length_b [11.6292] _cell_length_c [5.5797] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Rb2LaPd] _chemical_formula_sum '[Rb8 La4 Pd4]' _cell_volume [754.5834] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.1383 0.2500 0.6250 1 La La1 4 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.0000 0.0000 0.5000 1 ]
OQMD
372138
Tl2AgSn
data_[Tl8Ag4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.3047] _cell_length_b [7.3047] _cell_length_c [7.3047] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Tl2AgSn] _chemical_formula_sum '[Tl8 Ag4 Sn4]' _cell_volume [389.7641] _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 8 0.2500 0.2500 0.2500 1 Ag Ag1 4 0.0000 0.0000 0.5000 1 Sn Sn2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005553409
Nd2Ge3Rh2
data_[Nd8Ge12Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ge 2.0100 1.2500 0.7700 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.2354] _cell_length_b [18.4484] _cell_length_c [7.1573] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Nd2Ge3Rh2] _chemical_formula_sum '[Nd8 Ge12 Rh8]' _cell_volume [559.2474] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.3408 0.7500 1 Nd Nd1 4 0.0000 0.4434 0.2500 1 Ge Ge2 8 0.0000 0.0632 0.0667 1 Ge Ge3 4 0.0000 0.2780 0.2500 1 Rh Rh4 8 0.0000 0.1941 0.5496 1 ]
ALEX_PBE
agm002898145
TiWBr2
data_[Ti4W4Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 W 2.3600 1.3500 0.7667 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.3579] _cell_length_b [4.3579] _cell_length_c [16.6687] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [TiWBr2] _chemical_formula_sum '[Ti4 W4 Br8]' _cell_volume [316.5628] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.0000 0.5000 1 W W1 4 0.0000 0.0000 0.0000 1 Br Br2 8 0.2484 0.2500 0.1250 1 ]
ALEX_PBE
agm005820843
Zr3Ni2Ir
data_[Zr6Ni4Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ni 1.9100 1.3500 0.7400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.5415] _cell_length_b [13.8733] _cell_length_c [3.2763] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Zr3Ni2Ir] _chemical_formula_sum '[Zr6 Ni4 Ir2]' _cell_volume [206.4234] _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 [ Zr Zr0 4 0.0000 0.1713 0.5000 1 Zr Zr1 2 0.0000 0.5000 0.5000 1 Ni Ni2 4 0.0000 0.3452 0.0000 1 Ir Ir3 2 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002648415
BePdO2
data_[Be4Pd4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.2211] _cell_length_b [5.2211] _cell_length_c [5.2211] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BePdO2] _chemical_formula_sum '[Be4 Pd4 O8]' _cell_volume [142.3298] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.0000 0.0000 0.0000 1 Pd Pd1 4 0.0000 0.0000 0.5000 1 O O2 8 0.2500 0.2500 0.2500 1 ]
MP
mp-632810
Pr3Ga10Ni
data_[Pr3Ga10Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.2680] _cell_length_b [4.3196] _cell_length_c [15.3992] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Pr3Ga10Ni] _chemical_formula_sum '[Pr3 Ga10 Ni1]' _cell_volume [283.9020] _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 2 0.0000 0.0000 0.2471 1 Pr Pr1 1 0.0000 0.5000 0.5000 1 Ga Ga2 2 0.0000 0.5000 0.0837 1 Ga Ga3 2 0.5000 0.0000 0.0848 1 Ga Ga4 2 0.5000 0.0000 0.4191 1 Ga Ga5 2 0.5000 0.5000 0.1829 1 Ga Ga6 2 0.5000 0.5000 0.3420 1 Ni Ni7 1 0.0000 0.0000 0.0000 1 ]
OQMD
405828
ErCu2Ni
data_[Er4Cu8Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.1853] _cell_length_b [6.1853] _cell_length_c [6.1853] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ErCu2Ni] _chemical_formula_sum '[Er4 Cu8 Ni4]' _cell_volume [236.6407] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.0000 0.5000 1 Cu Cu1 8 0.2500 0.2500 0.2500 1 Ni Ni2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001562074
YZrCrHg2
data_[Y1Zr1Cr1Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zr 1.3300 1.5500 0.8600 Cr 1.6600 1.4000 0.9400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.6107] _cell_length_b [5.6107] _cell_length_c [5.2783] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YZrCrHg2] _chemical_formula_sum '[Y1 Zr1 Cr1 Hg2]' _cell_volume [166.1607] _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 Zr Zr1 1 0.0000 0.0000 0.5000 1 Cr Cr2 1 0.5000 0.5000 0.5000 1 Hg Hg3 2 0.0000 0.5000 0.0000 1 ]
ALEX_SCAN
agm001688643
LiYPCl2
data_[Li1Y1P1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 P 2.1900 1.0000 0.5500 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1882] _cell_length_b [5.1882] _cell_length_c [5.4058] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiYPCl2] _chemical_formula_sum '[Li1 Y1 P1 Cl2]' _cell_volume [145.5085] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.5000 0.5000 1 Y Y1 1 0.0000 0.0000 0.0000 1 P P2 1 0.0000 0.0000 0.5000 1 Cl Cl3 2 0.0000 0.5000 0.0000 1 ]
ALEX_SCAN
agm001456717
ScAl2PdI
data_[Sc1Al2Pd1I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Al 1.6100 1.2500 0.6750 Pd 2.2000 1.4000 0.8462 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2362] _cell_length_b [5.2362] _cell_length_c [5.2618] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScAl2PdI] _chemical_formula_sum '[Sc1 Al2 Pd1 I1]' _cell_volume [144.2685] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.0000 1 Al Al1 2 0.0000 0.5000 0.0000 1 Pd Pd2 1 0.5000 0.5000 0.5000 1 I I3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004630264
Dy6Y2Er3Mg
data_[Dy12Y4Er6Mg2] 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 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.0905] _cell_length_b [10.5576] _cell_length_c [11.6407] _cell_angle_alpha [90.0000] _cell_angle_beta [100.1343] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Dy6Y2Er3Mg] _chemical_formula_sum '[Dy12 Y4 Er6 Mg2]' _cell_volume [736.8358] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 8 0.2488 0.1663 0.2503 1 Y Y1 4 0.0000 0.3338 0.0000 1 Dy Dy2 4 0.2497 0.5000 0.2515 1 Er Er3 4 0.0000 0.1662 0.5000 1 Er Er4 2 0.0000 0.5000 0.5000 1 Mg Mg5 2 0.0000 0.0000 0.0000 1 ]
OQMD
1632688
TbY3(TeC)2
data_[Tb1Y3Te2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 Te 2.1000 1.4000 1.2933 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.8453] _cell_length_b [3.8453] _cell_length_c [14.0646] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [TbY3(TeC)2] _chemical_formula_sum '[Tb1 Y3 Te2 C2]' _cell_volume [180.1035] _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 [ Tb Tb0 1 0.0000 0.0000 0.0934 1 Y Y1 1 0.0000 0.0000 0.4066 1 Y Y2 1 0.3333 0.6667 0.5934 1 Y Y3 1 0.3333 0.6667 0.9060 1 Te Te4 1 0.0000 0.0000 0.7499 1 Te Te5 1 0.3333 0.6667 0.2506 1 C C6 1 0.6667 0.3333 0.0000 1 C C7 1 0.6667 0.3333 0.5002 1 ]
OQMD
1360569
SrTc3P
data_[Sr1Tc3P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Tc 1.9000 1.3500 0.7417 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5593] _cell_length_b [4.5593] _cell_length_c [4.5593] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SrTc3P] _chemical_formula_sum '[Sr1 Tc3 P1]' _cell_volume [94.7723] _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 0.5000 0.5000 0.5000 1 Tc Tc1 3 0.0000 0.0000 0.5000 1 P P2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003779715
SrP2Ru
data_[Sr2P4Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 P 2.1900 1.0000 0.5500 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.3399] _cell_length_b [3.5392] _cell_length_c [13.1565] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [SrP2Ru] _chemical_formula_sum '[Sr2 P4 Ru2]' _cell_volume [155.5168] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.7026 1 P P1 2 0.0000 0.0000 0.3364 1 P P2 2 0.0000 0.5000 0.0122 1 Ru Ru3 2 0.0000 0.5000 0.4489 1 ]
ALEX_PBE
agm001419265
Tl2CrNiO
data_[Tl2Cr1Ni1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cr 1.6600 1.4000 0.9400 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2265] _cell_length_b [5.2265] _cell_length_c [3.6782] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tl2CrNiO] _chemical_formula_sum '[Tl2 Cr1 Ni1 O1]' _cell_volume [100.4741] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.5000 0.0000 1 Cr Cr1 1 0.5000 0.5000 0.5000 1 Ni Ni2 1 0.0000 0.0000 0.5000 1 O O3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001274967
ErPuN
data_[Er1Pu1N1] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.4108] _cell_length_b [3.4108] _cell_length_c [6.0932] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [ErPuN] _chemical_formula_sum '[Er1 Pu1 N1]' _cell_volume [61.3881] _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 [ Er Er0 1 0.0000 0.0000 0.1093 1 Pu Pu1 1 0.3333 0.6667 0.5634 1 N N2 1 0.6667 0.3333 0.3273 1 ]
ALEX_PBE
agm004616631
NdDy3(PuTe3)2
data_[Nd2Dy6Pu4Te12] 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 Pu 1.2800 1.7500 0.9675 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.2308] _cell_length_b [4.3811] _cell_length_c [8.8464] _cell_angle_alpha [90.0000] _cell_angle_beta [103.7171] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [NdDy3(PuTe3)2] _chemical_formula_sum '[Nd2 Dy6 Pu4 Te12]' _cell_volume [724.0683] _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 2 0.0000 0.5000 0.0000 1 Dy Dy1 4 0.1649 0.0000 0.8338 1 Dy Dy2 2 0.0000 0.5000 0.5000 1 Pu Pu3 4 0.1661 0.0000 0.3328 1 Te Te4 4 0.0008 0.0000 0.7424 1 Te Te5 4 0.1657 0.5000 0.5866 1 Te Te6 4 0.1699 0.5000 0.0819 1 ]
ALEX_PBE
agm003767424
ZrPd6Au
data_[Zr3Pd18Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.2386] _cell_length_b [7.2386] _cell_length_c [10.1757] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ZrPd6Au] _chemical_formula_sum '[Zr3 Pd18 Au3]' _cell_volume [461.7509] _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 0.0000 1 Pd Pd1 18 0.0808 0.5404 0.3806 1 Au Au2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm003732510
Li3LaPd
data_[Li6La2Pd2] 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 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.3924] _cell_length_b [4.6937] _cell_length_c [5.3786] _cell_angle_alpha [90.0000] _cell_angle_beta [113.3540] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Li3LaPd] _chemical_formula_sum '[Li6 La2 Pd2]' _cell_volume [217.6887] _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 0.0377 0.5000 0.4965 1 Li Li1 2 0.3453 0.0000 0.8129 1 Li Li2 2 0.3521 0.5000 0.4968 1 La La3 2 0.1197 0.0000 0.1019 1 Pd Pd4 2 0.2806 0.5000 0.9738 1 ]
OQMD
739374
Y2AlPd
data_[Y8Al4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Al 1.6100 1.2500 0.6750 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9886] _cell_length_b [6.9886] _cell_length_c [6.9886] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Y2AlPd] _chemical_formula_sum '[Y8 Al4 Pd4]' _cell_volume [341.3290] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.0000 0.0000 1 Y Y1 4 0.2500 0.2500 0.2500 1 Al Al2 4 0.0000 0.0000 0.5000 1 Pd Pd3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm005564461
Er5(NiAg)2
data_[Er20Ni8Ag8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ni 1.9100 1.3500 0.7400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [15.4524] _cell_length_b [7.1343] _cell_length_c [7.5143] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Er5(NiAg)2] _chemical_formula_sum '[Er20 Ni8 Ag8]' _cell_volume [828.3911] _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 16 0.1254 0.1735 0.3201 1 Er Er1 4 0.0000 0.0000 0.0000 1 Ni Ni2 8 0.0000 0.1176 0.6215 1 Ag Ag3 8 0.2145 0.0000 0.0000 1 ]
ALEX_SCAN
agm002252479
UAlIr
data_[U4Al4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Al 1.6100 1.2500 0.6750 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [5.2908] _cell_length_b [7.6419] _cell_length_c [5.3670] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [57] _chemical_formula_structural [UAlIr] _chemical_formula_sum '[U4 Al4 Ir4]' _cell_volume [216.9985] _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 [ U U0 4 0.3496 0.6084 0.7500 1 Al Al1 4 0.1580 0.2500 0.0000 1 Ir Ir2 4 0.1616 0.5470 0.2500 1 ]
ALEX_SCAN
agm002148940
Cs2RbSnF6
data_[Cs8Rb4Sn4F24] 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 Sn 1.9600 1.4500 0.8300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.5592] _cell_length_b [9.5592] _cell_length_c [9.5592] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cs2RbSnF6] _chemical_formula_sum '[Cs8 Rb4 Sn4 F24]' _cell_volume [873.4962] _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 0.2500 0.2500 0.2500 1 Rb Rb1 4 0.0000 0.0000 0.5000 1 Sn Sn2 4 0.0000 0.0000 0.0000 1 F F3 24 0.0000 0.0000 0.2241 1 ]
ALEX_PBE
agm003484152
Pm(MgSc3)2
data_[Pm1Mg2Sc6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Mg 1.3100 1.5000 0.8600 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5073] _cell_length_b [4.5073] _cell_length_c [11.7550] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pm(MgSc3)2] _chemical_formula_sum '[Pm1 Mg2 Sc6]' _cell_volume [238.8134] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 1 0.0000 0.0000 0.0000 1 Mg Mg1 2 0.5000 0.5000 0.1212 1 Sc Sc2 4 0.0000 0.5000 0.3013 1 Sc Sc3 1 0.0000 0.0000 0.5000 1 Sc Sc4 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001351019
NaLaInAg
data_[Na4La4In4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 La 1.1000 1.9500 1.1720 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3341] _cell_length_b [7.3341] _cell_length_c [7.3341] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaLaInAg] _chemical_formula_sum '[Na4 La4 In4 Ag4]' _cell_volume [394.4930] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.0000 1 La La1 4 0.2500 0.2500 0.7500 1 In In2 4 0.2500 0.2500 0.2500 1 Ag Ag3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005076592
YUGaO6
data_[Y2U2Ga2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 U 1.3800 1.7500 0.9913 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.3446] _cell_length_b [5.3446] _cell_length_c [9.9007] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [YUGaO6] _chemical_formula_sum '[Y2 U2 Ga2 O12]' _cell_volume [244.9221] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.0000 0.0000 1 U U1 2 0.3333 0.6667 0.7500 1 Ga Ga2 2 0.3333 0.6667 0.2500 1 O O3 12 0.0102 0.3555 0.1377 1 ]
ALEX_PBE
agm003270103
NiAgGe
data_[Ni2Ag2Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Ag 1.9300 1.6000 1.0867 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.9547] _cell_length_b [3.9547] _cell_length_c [6.0251] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [NiAgGe] _chemical_formula_sum '[Ni2 Ag2 Ge2]' _cell_volume [94.2306] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 2 0.0000 0.0000 0.5000 1 Ag Ag1 2 0.0000 0.5000 0.8341 1 Ge Ge2 2 0.0000 0.5000 0.2716 1 ]
ALEX_PBE
agm004272185
NiRu2Au
data_[Ni2Ru4Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Ru 2.2000 1.3000 0.6610 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.1588] _cell_length_b [2.7333] _cell_length_c [4.6614] _cell_angle_alpha [90.0000] _cell_angle_beta [101.8101] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [NiRu2Au] _chemical_formula_sum '[Ni2 Ru4 Au2]' _cell_volume [114.2233] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 2 0.0000 0.0000 0.5000 1 Ru Ru1 4 0.2363 0.5000 0.7271 1 Au Au2 2 0.0000 0.5000 0.0000 1 ]
ALEX_SCAN
agm003179087
LiHgPb2
data_[Li2Hg2Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Hg 2.0000 1.5000 1.2450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.5273] _cell_length_b [4.5273] _cell_length_c [9.6242] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [LiHgPb2] _chemical_formula_sum '[Li2 Hg2 Pb4]' _cell_volume [197.2583] _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 Hg Hg1 2 0.0000 0.0000 0.5000 1 Pb Pb2 2 0.0000 0.0000 0.0000 1 Pb Pb3 2 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm005705450
AcAl11Fe
data_[Ac2Al22Fe2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Al 1.6100 1.2500 0.6750 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.1847] _cell_length_b [12.7502] _cell_length_c [7.3221] _cell_angle_alpha [90.0000] _cell_angle_beta [108.8910] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [AcAl11Fe] _chemical_formula_sum '[Ac2 Al22 Fe2]' _cell_volume [457.9584] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.0000 0.0000 1 Al Al1 8 0.1130 0.6107 0.2433 1 Al Al2 8 0.1944 0.1725 0.3657 1 Al Al3 4 0.2500 0.2500 0.0000 1 Al Al4 2 0.0000 0.0000 0.5000 1 Fe Fe5 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004520060
Sm2MnAl4Pt3
data_[Sm2Mn1Al4Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.1749] _cell_length_b [4.1749] _cell_length_c [10.8124] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Sm2MnAl4Pt3] _chemical_formula_sum '[Sm2 Mn1 Al4 Pt3]' _cell_volume [188.4549] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.5000 0.2521 1 Mn Mn1 1 0.0000 0.0000 0.5000 1 Al Al2 2 0.0000 0.5000 0.6333 1 Al Al3 1 0.0000 0.0000 0.0000 1 Al Al4 1 0.5000 0.5000 0.0000 1 Pt Pt5 2 0.0000 0.5000 0.8660 1 Pt Pt6 1 0.5000 0.5000 0.5000 1 ]
OQMD
923592
AcTaSn
data_[Ac4Ta4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ta 1.5000 1.4500 0.8200 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2482] _cell_length_b [7.2482] _cell_length_c [7.2482] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcTaSn] _chemical_formula_sum '[Ac4 Ta4 Sn4]' _cell_volume [380.7965] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0000 0.0000 1 Ta Ta1 4 0.0000 0.0000 0.5000 1 Sn Sn2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003456742
Nd(Al2Ni)2
data_[Nd2Al8Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [7.5980] _cell_length_b [7.5980] _cell_length_c [4.0188] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [Nd(Al2Ni)2] _chemical_formula_sum '[Nd2 Al8 Ni4]' _cell_volume [232.0035] _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 2 0.0000 0.0000 0.5000 1 Al Al1 8 0.0838 0.3341 0.0000 1 Ni Ni2 4 0.2222 0.7778 0.0000 1 ]
ALEX_PBE
agm004939776
Rb2TmInI6
data_[Rb6Tm3In3I18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tm 1.2500 1.7500 1.0950 In 1.7800 1.5500 0.9400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [8.8360] _cell_length_b [8.8360] _cell_length_c [21.9668] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [Rb2TmInI6] _chemical_formula_sum '[Rb6 Tm3 In3 I18]' _cell_volume [1485.2814] _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 [ Rb Rb0 3 0.0000 0.0000 0.4601 1 Rb Rb1 3 0.0000 0.0000 0.9695 1 Tm Tm2 3 0.0000 0.0000 0.6775 1 In In3 3 0.0000 0.0000 0.1829 1 I I4 9 0.0242 0.4222 0.4206 1 I I5 9 0.0890 0.7212 0.2622 1 ]
ALEX_PBE
agm002700104
MgRu2Se
data_[Mg4Ru8Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ru 2.2000 1.3000 0.6610 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.1642] _cell_length_b [6.1642] _cell_length_c [6.1642] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [MgRu2Se] _chemical_formula_sum '[Mg4 Ru8 Se4]' _cell_volume [234.2281] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.0000 1 Ru Ru1 8 0.2500 0.2500 0.2500 1 Se Se2 4 0.0000 0.0000 0.5000 1 ]
OQMD
21342
Sr2UCdO6
data_[Sr4U2Cd2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 U 1.3800 1.7500 0.9913 Cd 1.6900 1.5500 1.0900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.9441] _cell_length_b [6.0341] _cell_length_c [10.2560] _cell_angle_alpha [90.0000] _cell_angle_beta [124.9867] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Sr2UCdO6] _chemical_formula_sum '[Sr4 U2 Cd2 O12]' _cell_volume [301.3789] _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 0.2670 0.0486 0.7539 1 U U1 2 0.0000 0.0000 0.0000 1 Cd Cd2 2 0.5000 0.0000 0.5000 1 O O3 4 0.1309 0.0424 0.2369 1 O O4 4 0.2484 0.7169 0.0611 1 O O5 4 0.3366 0.1905 0.0492 1 ]
ALEX_PBE
agm005074507
PaBeGeO6
data_[Pa2Be2Ge2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Be 1.5700 1.0500 0.5900 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [4.8611] _cell_length_b [4.8611] _cell_length_c [9.4970] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [PaBeGeO6] _chemical_formula_sum '[Pa2 Be2 Ge2 O12]' _cell_volume [194.3478] _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 [ Pa Pa0 2 0.0000 0.0000 0.0000 1 Be Be1 2 0.3333 0.6667 0.7500 1 Ge Ge2 2 0.3333 0.6667 0.2500 1 O O3 12 0.0066 0.3627 0.6396 1 ]
ALEX_PBE
agm003428299
Pm2I3O
data_[Pm8I12O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [20.6981] _cell_length_b [4.1665] _cell_length_c [12.6816] _cell_angle_alpha [90.0000] _cell_angle_beta [127.0101] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm2I3O] _chemical_formula_sum '[Pm8 I12 O4]' _cell_volume [873.2974] _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 0.0645 0.5000 0.4624 1 Pm Pm1 4 0.1280 0.0000 0.7678 1 I I2 4 0.0309 0.0000 0.2414 1 I I3 4 0.1714 0.5000 0.0064 1 I I4 4 0.2126 0.0000 0.6213 1 O O5 4 0.0775 0.5000 0.6605 1 ]
MP
mp-779217
Tb2Zr2O7
data_[Tb8Zr8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/ncm] _cell_length_a [10.4874] _cell_length_b [10.4874] _cell_length_c [5.4572] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [138] _chemical_formula_structural [Tb2Zr2O7] _chemical_formula_sum '[Tb8 Zr8 O28]' _cell_volume [600.2188] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.1253 0.1253 0.2500 1 Zr Zr1 8 0.1387 0.3613 0.7302 1 O O2 16 0.0056 0.2889 0.4662 1 O O3 8 0.2454 0.2546 0.9824 1 O O4 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003740568
UBS4
data_[U1B1S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 B 2.0400 0.8500 0.4100 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [5.6703] _cell_length_b [4.3368] _cell_length_c [6.7148] _cell_angle_alpha [90.0000] _cell_angle_beta [91.5099] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [UBS4] _chemical_formula_sum '[U1 B1 S4]' _cell_volume [165.0657] _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 [ U U0 1 0.0000 0.5000 0.0000 1 B B1 1 0.5000 0.0000 0.0000 1 S S2 2 0.2463 0.5000 0.2874 1 S S3 2 0.2638 0.0000 0.8339 1 ]
ALEX_PBE
agm001835541
PmZrAg
data_[Pm2Zr2Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Zr 1.3300 1.5500 0.8600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.4386] _cell_length_b [3.4386] _cell_length_c [12.6085] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [PmZrAg] _chemical_formula_sum '[Pm2 Zr2 Ag2]' _cell_volume [149.0867] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.0000 0.0014 1 Zr Zr1 2 0.0000 0.0000 0.3175 1 Ag Ag2 2 0.0000 0.0000 0.6810 1 ]
MP
mp-625671
Mn(HO)2
data_[Mn1H2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [3.3701] _cell_length_b [3.3749] _cell_length_c [5.0051] _cell_angle_alpha [82.3822] _cell_angle_beta [87.9453] _cell_angle_gamma [60.0915] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Mn(HO)2] _chemical_formula_sum '[Mn1 H2 O2]' _cell_volume [48.8804] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.9484 0.0059 0.0231 1 H H1 1 0.1551 0.4493 0.6160 1 H H2 1 0.5698 0.5813 0.4310 1 O O3 1 0.2634 0.4060 0.8011 1 O O4 1 0.6247 0.6200 0.2392 1 ]
ALEX_PBE
agm005690164
PmThRh2
data_[Pm2Th2Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Th 1.3000 1.8000 1.0800 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.3280] _cell_length_b [3.8682] _cell_length_c [10.9018] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [PmThRh2] _chemical_formula_sum '[Pm2 Th2 Rh4]' _cell_volume [182.5168] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.0000 0.2799 1 Th Th1 2 0.5000 0.0000 0.5548 1 Rh Rh2 2 0.0000 0.0000 0.0107 1 Rh Rh3 2 0.5000 0.0000 0.8251 1 ]
ALEX_PBE
agm005207260
AcTbAgAu
data_[Ac2Tb2Ag2Au2] 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 Ag 1.9300 1.6000 1.0867 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.8650] _cell_length_b [4.0136] _cell_length_c [11.4993] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [AcTbAgAu] _chemical_formula_sum '[Ac2 Tb2 Ag2 Au2]' _cell_volume [224.5357] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.0000 0.8579 1 Tb Tb1 2 0.5000 0.0000 0.1354 1 Ag Ag2 2 0.5000 0.0000 0.4222 1 Au Au3 2 0.0000 0.0000 0.5845 1 ]
ALEX_PBE
agm003326201
Y7(ErCd)2
data_[Y14Er4Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.5571] _cell_length_b [9.7959] _cell_length_c [8.4463] _cell_angle_alpha [90.0000] _cell_angle_beta [109.6771] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Y7(ErCd)2] _chemical_formula_sum '[Y14 Er4 Cd4]' _cell_volume [666.6635] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 8 0.1960 0.3223 0.6735 1 Y Y1 4 0.1418 0.0000 0.9184 1 Y Y2 2 0.0000 0.0000 0.5000 1 Er Er3 4 0.0000 0.3173 0.0000 1 Cd Cd4 4 0.1192 0.5000 0.3225 1 ]
ALEX_PBE
agm004139652
CaY2Ag
data_[Ca1Y2Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Y 1.2200 1.8000 1.0400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.9697] _cell_length_b [5.3349] _cell_length_c [5.4637] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [CaY2Ag] _chemical_formula_sum '[Ca1 Y2 Ag1]' _cell_volume [115.7109] _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 Y Y1 1 0.0000 0.5000 0.5000 1 Y Y2 1 0.5000 0.0000 0.5000 1 Ag Ag3 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm002130920
ZnNiS
data_[Zn4Ni4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ni 1.9100 1.3500 0.7400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.1260] _cell_length_b [4.0283] _cell_length_c [6.4163] _cell_angle_alpha [90.0000] _cell_angle_beta [118.1719] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [ZnNiS] _chemical_formula_sum '[Zn4 Ni4 S4]' _cell_volume [185.1496] _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 2 0.0890 0.0000 0.4444 1 Zn Zn1 2 0.4829 0.0000 0.0225 1 Ni Ni2 2 0.0373 0.0000 0.8658 1 Ni Ni3 2 0.2975 0.5000 0.0416 1 S S4 2 0.2367 0.5000 0.6532 1 S S5 2 0.2839 0.0000 0.2069 1 ]
ALEX_SCAN
agm004095738
ScCr2In
data_[Sc1Cr2In1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Cr 1.6600 1.4000 0.9400 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2237] _cell_length_b [3.2237] _cell_length_c [6.5319] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScCr2In] _chemical_formula_sum '[Sc1 Cr2 In1]' _cell_volume [67.8830] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.5000 0.5000 0.5000 1 Cr Cr1 2 0.0000 0.0000 0.2497 1 In In2 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm004117862
TaCuRh2
data_[Ta3Cu3Rh6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Cu 1.9000 1.3500 0.8200 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.8277] _cell_length_b [2.8277] _cell_length_c [25.9601] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TaCuRh2] _chemical_formula_sum '[Ta3 Cu3 Rh6]' _cell_volume [179.7685] _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 [ Ta Ta0 3 -0.0000 -0.0000 0.5000 1 Cu Cu1 3 0.0000 0.0000 0.0000 1 Rh Rh2 6 0.0000 0.0000 0.2512 1 ]
ALEX_PBE
agm001559656
AgBi2HO
data_[Ag1Bi2H1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Bi 2.0200 1.6000 1.0350 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5782] _cell_length_b [5.5782] _cell_length_c [3.9359] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AgBi2HO] _chemical_formula_sum '[Ag1 Bi2 H1 O1]' _cell_volume [122.4710] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 1 0.0000 0.0000 0.0000 1 Bi Bi1 2 0.0000 0.5000 0.0000 1 H H2 1 0.5000 0.5000 0.5000 1 O O3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001500661
GaSn2PI
data_[Ga1Sn2P1I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3993] _cell_length_b [5.3993] _cell_length_c [5.3934] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [GaSn2PI] _chemical_formula_sum '[Ga1 Sn2 P1 I1]' _cell_volume [157.2291] _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 Sn Sn1 2 0.0000 0.5000 0.0000 1 P P2 1 0.5000 0.5000 0.5000 1 I I3 1 0.0000 0.0000 0.5000 1 ]
OQMD
1104910
HoPa
data_[Ho4Pa4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Pa 1.5000 1.8000 1.0400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2229] _cell_length_b [6.2229] _cell_length_c [6.2229] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [HoPa] _chemical_formula_sum '[Ho4 Pa4]' _cell_volume [240.9807] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0000 0.0000 0.0000 1 Pa Pa1 4 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002253422
Sm2AsBr
data_[Sm6As3Br3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 As 2.1800 1.1500 0.6600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.1675] _cell_length_b [4.1675] _cell_length_c [20.7085] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sm2AsBr] _chemical_formula_sum '[Sm6 As3 Br3]' _cell_volume [311.4856] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 6 0.0000 0.0000 0.2379 1 As As1 3 -0.0000 -0.0000 0.5000 1 Br Br2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003514351
Nd8MgRu2
data_[Nd16Mg2Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Mg 1.3100 1.5000 0.8600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.7851] _cell_length_b [8.5664] _cell_length_c [6.4669] _cell_angle_alpha [90.0000] _cell_angle_beta [93.0570] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd8MgRu2] _chemical_formula_sum '[Nd16 Mg2 Ru4]' _cell_volume [707.2586] _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 0.1465 0.2870 0.1795 1 Nd Nd1 4 0.1193 0.5000 0.6857 1 Nd Nd2 4 0.1305 0.0000 0.5835 1 Mg Mg3 2 0.0000 0.0000 0.0000 1 Ru Ru4 4 0.2163 0.0000 0.0125 1 ]
ALEX_PBE
agm004955824
NaCa(TlBr3)2
data_[Na3Ca3Tl6Br18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ca 1.0000 1.8000 1.1400 Tl 1.6200 1.9000 1.3325 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [7.6758] _cell_length_b [7.6758] _cell_length_c [20.9921] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [NaCa(TlBr3)2] _chemical_formula_sum '[Na3 Ca3 Tl6 Br18]' _cell_volume [1071.1054] _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 [ Na Na0 3 0.0000 0.0000 0.6840 1 Ca Ca1 3 0.0000 0.0000 0.1740 1 Tl Tl2 3 0.0000 0.0000 0.4880 1 Tl Tl3 3 0.0000 0.0000 0.9735 1 Br Br4 9 0.0310 0.3557 0.7556 1 Br Br5 9 0.0661 0.7244 0.2510 1 ]
ALEX_PBE
agm003806736
Co2CuP
data_[Co4Cu2P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.0083] _cell_length_b [7.7211] _cell_length_c [2.5944] _cell_angle_alpha [90.0000] _cell_angle_beta [115.2465] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Co2CuP] _chemical_formula_sum '[Co4 Cu2 P2]' _cell_volume [90.7408] _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 [ Co Co0 4 0.2500 0.2500 0.5000 1 Cu Cu1 2 0.0000 0.0000 0.0000 1 P P2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001466425
Ba2YBeTl
data_[Ba2Y1Be1Tl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Y 1.2200 1.8000 1.0400 Be 1.5700 1.0500 0.5900 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.6333] _cell_length_b [6.6333] _cell_length_c [5.6879] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ba2YBeTl] _chemical_formula_sum '[Ba2 Y1 Be1 Tl1]' _cell_volume [250.2703] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.0000 1 Y Y1 1 0.0000 0.0000 0.0000 1 Be Be2 1 0.5000 0.5000 0.5000 1 Tl Tl3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004773824
TlCu2SiSe4
data_[Tl2Cu4Si2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [6.2383] _cell_length_b [6.2383] _cell_length_c [10.0110] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [TlCu2SiSe4] _chemical_formula_sum '[Tl2 Cu4 Si2 Se8]' _cell_volume [389.5961] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.0000 0.0000 1 Cu Cu1 4 0.0000 0.5000 0.2500 1 Si Si2 2 0.0000 0.0000 0.5000 1 Se Se3 8 0.2049 0.2049 0.3561 1 ]
OQMD
830443
YbNbV
data_[Yb4Nb4V4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Nb 1.6000 1.4500 0.8200 V 1.6300 1.3500 0.7775 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3406] _cell_length_b [6.3406] _cell_length_c [6.3406] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YbNbV] _chemical_formula_sum '[Yb4 Nb4 V4]' _cell_volume [254.9154] _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 4 0.0000 0.0000 0.0000 1 Nb Nb1 4 0.2500 0.2500 0.7500 1 V V2 4 0.2500 0.2500 0.2500 1 ]
QE_TB
JQE-762621
ScGa2
data_[Sc1Ga2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.5244] _cell_length_b [5.4817] _cell_length_c [5.0584] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [ScGa2] _chemical_formula_sum '[Sc1 Ga2]' _cell_volume [125.4549] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.4000 1 Ga Ga1 2 0.0000 0.2000 0.0000 1 ]
ALEX_PBE
agm005638591
Tb2YMg
data_[Tb8Y4Mg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.0893] _cell_length_b [5.0893] _cell_length_c [18.4971] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Tb2YMg] _chemical_formula_sum '[Tb8 Y4 Mg4]' _cell_volume [479.0909] _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 0.1318 1 Tb Tb1 4 0.0000 0.5000 0.0000 1 Y Y2 4 0.0000 0.0000 0.3661 1 Mg Mg3 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm006009593
Pr6Er8Th
data_[Pr18Er24Th3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Er 1.2400 1.7500 1.0300 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [9.0900] _cell_length_b [9.0900] _cell_length_c [21.0049] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Pr6Er8Th] _chemical_formula_sum '[Pr18 Er24 Th3]' _cell_volume [1503.0855] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 18 0.0570 0.2486 0.7119 1 Er Er1 18 0.0810 0.5664 0.8047 1 Er Er2 6 0.0000 0.0000 0.4229 1 Th Th3 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003682073
TbNd5Te8
data_[Tb2Nd10Te16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Nd 1.1400 1.8500 1.2765 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [9.4868] _cell_length_b [9.4868] _cell_length_c [9.5645] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [TbNd5Te8] _chemical_formula_sum '[Tb2 Nd10 Te16]' _cell_volume [860.7981] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.5000 0.7500 1 Nd Nd1 8 0.1193 0.7495 0.3753 1 Nd Nd2 2 0.0000 0.0000 0.0000 1 Te Te3 8 0.0731 0.8197 0.7013 1 Te Te4 8 0.0756 0.6749 0.0486 1 ]
ALEX_PBE
agm002567108
NbSbP3
data_[Nb1Sb1P3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 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 [4.8453] _cell_length_b [4.8453] _cell_length_c [4.8453] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NbSbP3] _chemical_formula_sum '[Nb1 Sb1 P3]' _cell_volume [113.7532] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 1 0.0000 0.0000 0.0000 1 Sb Sb1 1 0.5000 0.5000 0.5000 1 P P2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001028720
VFeSe
data_[V4Fe4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Fe 1.8300 1.4000 0.8525 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [2.7181] _cell_length_b [19.4835] _cell_length_c [3.8508] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [VFeSe] _chemical_formula_sum '[V4 Fe4 Se4]' _cell_volume [203.9311] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 4 0.0000 0.0385 0.7500 1 Fe Fe1 4 0.0000 0.4133 0.7500 1 Se Se2 4 0.0000 0.1639 0.7500 1 ]
ALEX_PBE
agm003359276
Pm3Ga9Ir2
data_[Pm6Ga18Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ga 1.8100 1.3000 0.7600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.3106] _cell_length_b [9.5910] _cell_length_c [12.6680] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Pm3Ga9Ir2] _chemical_formula_sum '[Pm6 Ga18 Ir4]' _cell_volume [523.7319] _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 0.0000 0.2009 1 Pm Pm1 2 0.0000 0.0000 0.5000 1 Ga Ga2 8 0.0000 0.2814 0.3678 1 Ga Ga3 8 0.0000 0.3626 0.1555 1 Ga Ga4 2 0.0000 0.5000 0.5000 1 Ir Ir5 4 0.0000 0.1826 0.0000 1 ]
ALEX_PBE
agm001214704
Sm2MgTl
data_[Sm2Mg1Tl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1117] _cell_length_b [5.1117] _cell_length_c [4.3395] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sm2MgTl] _chemical_formula_sum '[Sm2 Mg1 Tl1]' _cell_volume [113.3919] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.5000 0.0000 1 Mg Mg1 1 0.5000 0.5000 0.5000 1 Tl Tl2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004767408
Cs2KGeTe4
data_[Cs16K8Ge8Te32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 Ge 2.0100 1.2500 0.7700 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [7.3581] _cell_length_b [16.6956] _cell_length_c [25.2389] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [Cs2KGeTe4] _chemical_formula_sum '[Cs16 K8 Ge8 Te32]' _cell_volume [3100.5527] _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 [ Cs Cs0 16 0.0000 0.0000 0.1866 1 K K1 8 0.0000 0.0000 0.0000 1 Ge Ge2 8 0.0000 0.0000 0.5000 1 Te Te3 32 0.0732 0.1507 0.6834 1 ]
ALEX_PBE
agm001367861
CaNdZnIr
data_[Ca4Nd4Zn4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Nd 1.1400 1.8500 1.2765 Zn 1.6500 1.3500 0.8800 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1116] _cell_length_b [7.1116] _cell_length_c [7.1116] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaNdZnIr] _chemical_formula_sum '[Ca4 Nd4 Zn4 Ir4]' _cell_volume [359.6716] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.2500 0.2500 0.2500 1 Nd Nd1 4 0.2500 0.2500 0.7500 1 Zn Zn2 4 0.0000 0.0000 0.0000 1 Ir Ir3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm006023043
Dy8Co2Ir
data_[Dy16Co4Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Co 1.8800 1.3500 0.7683 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.0827] _cell_length_b [12.3311] _cell_length_c [6.0133] _cell_angle_alpha [90.0000] _cell_angle_beta [108.6814] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Dy8Co2Ir] _chemical_formula_sum '[Dy16 Co4 Ir2]' _cell_volume [567.7581] _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 0.2049 0.1318 0.6158 1 Dy Dy1 4 0.2859 0.3677 0.4209 1 Dy Dy2 4 0.4984 0.2867 0.0135 1 Dy Dy3 2 0.1392 0.5000 0.8284 1 Dy Dy4 2 0.3579 0.0000 0.1983 1 Co Co5 4 0.4945 0.1898 0.5138 1 Ir Ir6 2 0.0014 0.0000 0.8456 1 ]
ALEX_PBE
agm004135600
TlRe2Mo
data_[Tl1Re2Mo1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Re 1.9000 1.3500 0.7125 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [4.9206] _cell_length_b [2.9395] _cell_length_c [4.9341] _cell_angle_alpha [90.0000] _cell_angle_beta [110.8203] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [TlRe2Mo] _chemical_formula_sum '[Tl1 Re2 Mo1]' _cell_volume [66.7083] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.5000 0.5000 0.5000 1 Re Re1 1 0.0000 0.5000 0.0000 1 Re Re2 1 0.5000 0.0000 0.0000 1 Mo Mo3 1 0.0000 0.0000 0.5000 1 ]
OQMD
550771
CeNdGd2
data_[Ce4Nd4Gd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Nd 1.1400 1.8500 1.2765 Gd 1.2000 1.8000 1.0750 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.1986] _cell_length_b [8.1986] _cell_length_c [8.1986] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CeNdGd2] _chemical_formula_sum '[Ce4 Nd4 Gd8]' _cell_volume [551.0897] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.0000 0.5000 1 Nd Nd1 4 0.0000 0.0000 0.0000 1 Gd Gd2 8 0.2500 0.2500 0.2500 1 ]
OQMD
993011
TiCdIr
data_[Ti4Cd4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Cd 1.6900 1.5500 1.0900 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1285] _cell_length_b [6.1285] _cell_length_c [6.1285] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TiCdIr] _chemical_formula_sum '[Ti4 Cd4 Ir4]' _cell_volume [230.1731] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.0000 0.0000 1 Cd Cd1 4 0.2500 0.2500 0.2500 1 Ir Ir2 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm002522974
MgCo3Rh
data_[Mg1Co3Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Co 1.8800 1.3500 0.7683 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2295] _cell_length_b [4.2295] _cell_length_c [4.2295] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [MgCo3Rh] _chemical_formula_sum '[Mg1 Co3 Rh1]' _cell_volume [75.6599] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.0000 0.0000 0.0000 1 Co Co1 3 0.0000 0.0000 0.5000 1 Rh Rh2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004144961
ScCd2Sb
data_[Sc1Cd2Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Cd 1.6900 1.5500 1.0900 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.2577] _cell_length_b [5.6864] _cell_length_c [5.1067] _cell_angle_alpha [90.0000] _cell_angle_beta [90.1601] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [ScCd2Sb] _chemical_formula_sum '[Sc1 Cd2 Sb1]' _cell_volume [94.5981] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.5000 0.5000 0.0000 1 Cd Cd1 2 0.2269 0.0000 0.2436 1 Sb Sb2 1 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005638243
La2Y4Ho7
data_[La2Y4Ho7] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [P-31m] _cell_length_a [6.0900] _cell_length_b [6.0900] _cell_length_c [13.3434] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [162] _chemical_formula_structural [La2Y4Ho7] _chemical_formula_sum '[La2 Y4 Ho7]' _cell_volume [428.5845] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.3333 0.6667 0.0000 1 Y Y1 2 0.0000 0.0000 0.3947 1 Y Y2 2 0.3333 0.6667 0.5000 1 Ho Ho3 6 0.0000 0.3552 0.7835 1 Ho Ho4 1 0.0000 0.0000 0.0000 1 ]
OQMD
1525530
La2YPb7
data_[La4Y2Pb14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.7717] _cell_length_b [26.2767] _cell_length_c [4.8365] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [La2YPb7] _chemical_formula_sum '[La4 Y2 Pb14]' _cell_volume [606.4168] _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 0.1871 0.0000 1 Y Y1 2 0.0000 0.0000 0.0000 1 Pb Pb2 4 0.0000 0.0950 0.5000 1 Pb Pb3 4 0.0000 0.2929 0.5000 1 Pb Pb4 4 0.0000 0.4061 0.0000 1 Pb Pb5 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm001920228
PuUCrIr
data_[Pu4U4Cr4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 U 1.3800 1.7500 0.9913 Cr 1.6600 1.4000 0.9400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5146] _cell_length_b [6.5146] _cell_length_c [6.5146] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PuUCrIr] _chemical_formula_sum '[Pu4 U4 Cr4 Ir4]' _cell_volume [276.4768] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 4 0.0000 0.0000 0.5000 1 U U1 4 0.2500 0.2500 0.7500 1 Cr Cr2 4 0.0000 0.0000 0.0000 1 Ir Ir3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003540359
Ac2CeRh9
data_[Ac6Ce3Rh27] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ce 1.1200 1.8500 1.0800 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.3564] _cell_length_b [5.3564] _cell_length_c [27.2593] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ac2CeRh9] _chemical_formula_sum '[Ac6 Ce3 Rh27]' _cell_volume [677.3099] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 6 0.0000 0.0000 0.1376 1 Ce Ce1 3 0.0000 0.0000 0.0000 1 Rh Rh2 18 0.0011 0.5005 0.0792 1 Rh Rh3 6 0.0000 0.0000 0.3328 1 Rh Rh4 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm005786009
AuS5F
data_[Au1S5F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Au 2.5400 1.3500 1.0700 S 2.5800 1.0000 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.4627] _cell_length_b [5.6651] _cell_length_c [9.1921] _cell_angle_alpha [74.0695] _cell_angle_beta [87.3225] _cell_angle_gamma [82.2770] _symmetry_Int_Tables_number [1] _chemical_formula_structural [AuS5F] _chemical_formula_sum '[Au1 S5 F1]' _cell_volume [221.4259] _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 [ Au Au0 1 0.0012 0.8279 0.3459 1 S S1 1 0.1741 0.4203 0.3445 1 S S2 1 0.1864 0.9214 0.8954 1 S S3 1 0.4993 0.1209 0.7575 1 S S4 1 0.8095 0.1767 0.9021 1 S S5 1 0.8282 0.2369 0.3445 1 F F6 1 0.5012 0.8266 0.3487 1 ]
ALEX_PBE
agm004382196
BaTa2Co
data_[Ba2Ta4Co2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ta 1.5000 1.4500 0.8200 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.9671] _cell_length_b [5.2398] _cell_length_c [10.9057] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [BaTa2Co] _chemical_formula_sum '[Ba2 Ta4 Co2]' _cell_volume [169.5502] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.0000 1 Ta Ta1 4 0.0000 0.0000 0.1967 1 Co Co2 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm002720258
ZnPd2O
data_[Zn4Pd8O4] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.9839] _cell_length_b [5.9839] _cell_length_c [5.9839] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ZnPd2O] _chemical_formula_sum '[Zn4 Pd8 O4]' _cell_volume [214.2701] _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 8 0.2500 0.2500 0.2500 1 O O2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001845784
LiNdGe
data_[Li2Nd2Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nd 1.1400 1.8500 1.2765 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [4.1084] _cell_length_b [4.1084] _cell_length_c [8.3142] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [LiNdGe] _chemical_formula_sum '[Li2 Nd2 Ge2]' _cell_volume [140.3334] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.9564 1 Nd Nd1 2 0.0000 0.0000 0.6252 1 Ge Ge2 2 0.0000 0.0000 0.2684 1 ]
ALEX_PBE
agm001451150
K2ZrBeP
data_[K2Zr1Be1P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zr 1.3300 1.5500 0.8600 Be 1.5700 1.0500 0.5900 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2146] _cell_length_b [5.2146] _cell_length_c [5.2405] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [K2ZrBeP] _chemical_formula_sum '[K2 Zr1 Be1 P1]' _cell_volume [142.4977] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.5000 0.0000 1 Zr Zr1 1 0.0000 0.0000 0.5000 1 Be Be2 1 0.0000 0.0000 0.0000 1 P P3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm006120738
Ta5MnCr4
data_[Ta5Mn1Cr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.0888] _cell_length_b [3.0888] _cell_length_c [15.4811] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ta5MnCr4] _chemical_formula_sum '[Ta5 Mn1 Cr4]' _cell_volume [147.7023] _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 [ Ta Ta0 2 0.5000 0.5000 0.0987 1 Ta Ta1 2 0.5000 0.5000 0.2989 1 Ta Ta2 1 0.5000 0.5000 0.5000 1 Mn Mn3 1 0.0000 0.0000 0.0000 1 Cr Cr4 2 0.0000 0.0000 0.1989 1 Cr Cr5 2 0.0000 0.0000 0.3997 1 ]
ALEX_PBE
agm004518009
Er2ZrGa3Pt4
data_[Er2Zr1Ga3Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Zr 1.3300 1.5500 0.8600 Ga 1.8100 1.3000 0.7600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.0881] _cell_length_b [4.0881] _cell_length_c [11.5078] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Er2ZrGa3Pt4] _chemical_formula_sum '[Er2 Zr1 Ga3 Pt4]' _cell_volume [192.3246] _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 [ Er Er0 2 0.0000 0.5000 0.7347 1 Zr Zr1 1 0.0000 0.0000 0.0000 1 Ga Ga2 2 0.0000 0.5000 0.3689 1 Ga Ga3 1 0.5000 0.5000 0.0000 1 Pt Pt4 2 0.0000 0.5000 0.1550 1 Pt Pt5 1 0.0000 0.0000 0.5000 1 Pt Pt6 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm006029707
Tm(CoH4)2
data_[Tm1Co2H8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Co 1.8800 1.3500 0.7683 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0399] _cell_length_b [4.0399] _cell_length_c [4.6239] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tm(CoH4)2] _chemical_formula_sum '[Tm1 Co2 H8]' _cell_volume [75.4661] _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 [ Tm Tm0 1 0.0000 0.0000 0.5000 1 Co Co1 2 0.0000 0.5000 0.0000 1 H H2 8 0.2829 0.2829 0.1886 1 ]
ALEX_PBE
agm004141443
K2YMn
data_[K6Y3Mn3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Y 1.2200 1.8000 1.0400 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5849] _cell_length_b [3.5849] _cell_length_c [39.7705] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [K2YMn] _chemical_formula_sum '[K6 Y3 Mn3]' _cell_volume [442.6324] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 6 0.0000 0.0000 0.2431 1 Y Y1 3 -0.0000 -0.0000 0.0000 1 Mn Mn2 3 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm004366161
BeIr2Br
data_[Be1Ir2Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Ir 2.2000 1.3500 0.7650 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [2.7206] _cell_length_b [3.5467] _cell_length_c [7.0804] _cell_angle_alpha [90.0000] _cell_angle_beta [99.8909] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [BeIr2Br] _chemical_formula_sum '[Be1 Ir2 Br1]' _cell_volume [67.3030] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.3654 0.0000 0.3842 1 Ir Ir1 1 0.2173 0.0000 0.0514 1 Ir Ir2 1 0.8124 0.5000 0.2637 1 Br Br3 1 0.1049 0.5000 0.8008 1 ]