Database
stringclasses
6 values
Material ID
stringlengths
4
12
Reduced Formula
stringlengths
1
25
CIF
stringlengths
759
8.78k
ALEX_PBE
agm003895777
MnCoSi2
data_[Mn2Co2Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.5350] _cell_length_b [2.6784] _cell_length_c [4.0607] _cell_angle_alpha [90.0000] _cell_angle_beta [105.6853] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [MnCoSi2] _chemical_formula_sum '[Mn2 Co2 Si4]' _cell_volume [89.3717] _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 [ Mn Mn0 2 0.2425 0.5000 0.1770 1 Co Co1 2 0.0084 0.5000 0.5735 1 Si Si2 2 0.0001 0.0000 0.0668 1 Si Si3 2 0.2490 0.0000 0.6826 1 ]
ALEX_SCAN
agm001501026
MgTa2NiSn
data_[Mg1Ta2Ni1Sn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ta 1.5000 1.4500 0.8200 Ni 1.9100 1.3500 0.7400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0242] _cell_length_b [5.0242] _cell_length_c [4.8194] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MgTa2NiSn] _chemical_formula_sum '[Mg1 Ta2 Ni1 Sn1]' _cell_volume [121.6536] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.5000 0.5000 0.5000 1 Ta Ta1 2 0.0000 0.5000 0.0000 1 Ni Ni2 1 0.0000 0.0000 0.5000 1 Sn Sn3 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm003865148
MnRu2Au
data_[Mn2Ru4Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ru 2.2000 1.3000 0.6610 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [2.8786] _cell_length_b [4.6404] _cell_length_c [9.1286] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [MnRu2Au] _chemical_formula_sum '[Mn2 Ru4 Au2]' _cell_volume [121.9413] _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 [ Mn Mn0 2 0.0000 0.5000 0.2361 1 Ru Ru1 2 0.0000 0.0000 0.0059 1 Ru Ru2 2 0.0000 0.5000 0.7663 1 Au Au3 2 0.0000 0.0000 0.4917 1 ]
OQMD
413070
AlCo2Ir
data_[Al4Co8Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Co 1.8800 1.3500 0.7683 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.8354] _cell_length_b [5.8354] _cell_length_c [5.8354] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [AlCo2Ir] _chemical_formula_sum '[Al4 Co8 Ir4]' _cell_volume [198.7013] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.0000 0.0000 0.5000 1 Co Co1 8 0.2500 0.2500 0.2500 1 Ir Ir2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005041180
NdSmPaN3
data_[Nd2Sm2Pa2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Pa 1.5000 1.8000 1.0400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.0229] _cell_length_b [3.5174] _cell_length_c [9.4588] _cell_angle_alpha [90.0000] _cell_angle_beta [95.9417] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [NdSmPaN3] _chemical_formula_sum '[Nd2 Sm2 Pa2 N6]' _cell_volume [199.3077] _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 0.2128 0.2500 0.7273 1 Sm Sm1 2 0.3170 0.2500 0.3775 1 Pa Pa2 2 0.2579 0.7500 0.0540 1 N N3 2 0.0275 0.2500 0.1367 1 N N4 2 0.2854 0.7500 0.5456 1 N N5 2 0.4826 0.7500 0.8685 1 ]
ALEX_PBE
agm001208133
Dy2GeRh
data_[Dy2Ge1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ge 2.0100 1.2500 0.7700 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8228] _cell_length_b [4.8228] _cell_length_c [3.6627] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Dy2GeRh] _chemical_formula_sum '[Dy2 Ge1 Rh1]' _cell_volume [85.1910] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.0000 0.5000 0.0000 1 Ge Ge1 1 0.0000 0.0000 0.5000 1 Rh Rh2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003745468
Ba4InAg
data_[Ba16In4Ag4] 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 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.9912] _cell_length_b [16.0144] _cell_length_c [7.8294] _cell_angle_alpha [90.0000] _cell_angle_beta [123.6570] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Ba4InAg] _chemical_formula_sum '[Ba16 In4 Ag4]' _cell_volume [1147.0976] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.1260 0.1816 0.0945 1 Ba Ba1 8 0.1979 0.4421 0.2720 1 In In2 4 0.0000 0.3651 0.7500 1 Ag Ag3 4 0.0000 0.0003 0.2500 1 ]
ALEX_PBE
agm001265334
PmCuP
data_[Pm1Cu1P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.9958] _cell_length_b [3.9958] _cell_length_c [4.0879] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [PmCuP] _chemical_formula_sum '[Pm1 Cu1 P1]' _cell_volume [56.5257] _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 0.3333 0.6667 0.0000 1 Cu Cu1 1 0.6667 0.3333 0.5000 1 P P2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001176529
Ag4GePb
data_[Ag16Ge4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Ge 2.0100 1.2500 0.7700 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.9514] _cell_length_b [7.9514] _cell_length_c [7.9514] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Ag4GePb] _chemical_formula_sum '[Ag16 Ge4 Pb4]' _cell_volume [502.7245] _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 [ Ag Ag0 16 0.1247 0.1247 0.8753 1 Ge Ge1 4 0.2500 0.2500 0.2500 1 Pb Pb2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001296746
AlCdPtAu
data_[Al4Cd4Pt4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cd 1.6900 1.5500 1.0900 Pt 2.2800 1.3500 0.8050 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4882] _cell_length_b [6.4882] _cell_length_c [6.4882] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AlCdPtAu] _chemical_formula_sum '[Al4 Cd4 Pt4 Au4]' _cell_volume [273.1352] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.2500 0.2500 0.2500 1 Cd Cd1 4 0.2500 0.2500 0.7500 1 Pt Pt2 4 0.0000 0.0000 0.0000 1 Au Au3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003517982
Dy8Er2Tm
data_[Dy16Er4Tm2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.3689] _cell_length_b [6.5886] _cell_length_c [6.5758] _cell_angle_alpha [90.0000] _cell_angle_beta [100.4829] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Dy8Er2Tm] _chemical_formula_sum '[Dy16 Er4 Tm2]' _cell_volume [697.3422] _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 0.0878 0.2621 0.4031 1 Dy Dy1 4 0.0902 0.5000 0.9068 1 Dy Dy2 4 0.2440 0.0000 0.3138 1 Er Er3 4 0.2002 0.0000 0.8019 1 Tm Tm4 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004204755
CaTc2Ru
data_[Ca2Tc4Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tc 1.9000 1.3500 0.7417 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.8599] _cell_length_b [4.6835] _cell_length_c [10.1785] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [CaTc2Ru] _chemical_formula_sum '[Ca2 Tc4 Ru2]' _cell_volume [136.3356] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0000 1 Tc Tc1 4 0.0000 0.5000 0.2163 1 Ru Ru2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001407917
HoPuPaPb
data_[Ho4Pu4Pa4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Pu 1.2800 1.7500 0.9675 Pa 1.5000 1.8000 1.0400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5044] _cell_length_b [7.5044] _cell_length_c [7.5044] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HoPuPaPb] _chemical_formula_sum '[Ho4 Pu4 Pa4 Pb4]' _cell_volume [422.6234] _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 0.2500 0.2500 0.7500 1 Pu Pu1 4 0.2500 0.2500 0.2500 1 Pa Pa2 4 0.0000 0.0000 0.5000 1 Pb Pb3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004026111
Tc2IrCl
data_[Tc4Ir2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Ir 2.2000 1.3500 0.7650 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.8536] _cell_length_b [4.5062] _cell_length_c [9.0484] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Tc2IrCl] _chemical_formula_sum '[Tc4 Ir2 Cl2]' _cell_volume [116.3515] _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 [ Tc Tc0 2 0.0000 0.0000 0.0034 1 Tc Tc1 2 0.0000 0.5000 0.7705 1 Ir Ir2 2 0.0000 0.5000 0.2362 1 Cl Cl3 2 0.0000 0.0000 0.4899 1 ]
ALEX_PBE
agm005972851
Li3ZnAg5
data_[Li6Zn2Ag10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [7.8744] _cell_length_b [7.8744] _cell_length_c [5.4625] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [Li3ZnAg5] _chemical_formula_sum '[Li6 Zn2 Ag10]' _cell_volume [293.3288] _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 6 0.0000 0.3511 0.2500 1 Zn Zn1 2 0.0000 0.0000 0.0000 1 Ag Ag2 6 0.0000 0.3118 0.7500 1 Ag Ag3 4 0.3333 0.6667 0.5000 1 ]
ALEX_PBE
agm001788146
RbLiAsSe2
data_[Rb1Li1As1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Li 0.9800 1.4500 0.9000 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1013] _cell_length_b [5.1013] _cell_length_c [4.7588] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbLiAsSe2] _chemical_formula_sum '[Rb1 Li1 As1 Se2]' _cell_volume [123.8379] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.5000 0.5000 0.5000 1 Li Li1 1 0.0000 0.0000 0.0000 1 As As2 1 0.0000 0.0000 0.5000 1 Se Se3 2 0.0000 0.5000 0.0000 1 ]
MP
mp-677649
SrLa9MgGa9O29
data_[Sr1La9Mg1Ga9O29] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.5574] _cell_length_b [5.5846] _cell_length_c [23.0475] _cell_angle_alpha [83.2458] _cell_angle_beta [89.8270] _cell_angle_gamma [60.1508] _symmetry_Int_Tables_number [1] _chemical_formula_structural [SrLa9MgGa9O29] _chemical_formula_sum '[Sr1 La9 Mg1 Ga9 O29]' _cell_volume [614.8229] _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 0.4499 0.0943 0.8459 1 La La1 1 0.0467 0.9005 0.6514 1 La La2 1 0.1468 0.6978 0.9545 1 La La3 1 0.2462 0.5079 0.2492 1 La La4 1 0.3540 0.2911 0.5530 1 La La5 1 0.5535 0.8943 0.1522 1 La La6 1 0.6452 0.7083 0.4484 1 La La7 1 0.7389 0.4808 0.7440 1 La La8 1 0.8515 0.3106 0.0510 1 La La9 1 0.9538 0.0927 0.3526 1 Mg Mg10 1 0.1137 0.8221 0.7972 1 Ga Ga11 1 0.1998 0.5994 0.1009 1 Ga Ga12 1 0.3001 0.4000 0.4006 1 Ga Ga13 1 0.3983 0.1982 0.7014 1 Ga Ga14 1 0.5007 0.9967 0.9990 1 Ga Ga15 1 0.5996 0.8004 0.3003 1 Ga Ga16 1 0.7008 0.6013 0.5981 1 Ga Ga17 1 0.7821 0.3782 0.9051 1 Ga Ga18 1 0.9005 0.1999 0.2008 1 Ga Ga19 1 0.9999 0.9992 0.5005 1 O O20 1 0.0191 0.9657 0.1339 1 O O21 1 0.0225 0.4554 0.1598 1 O O22 1 0.0771 0.3533 0.6378 1 O O23 1 0.1329 0.2617 0.9538 1 O O24 1 0.1770 0.1442 0.4405 1 O O25 1 0.1829 0.6319 0.4665 1 O O26 1 0.1950 0.0758 0.7502 1 O O27 1 0.2151 0.5536 0.7371 1 O O28 1 0.2779 0.9439 0.2406 1 O O29 1 0.3210 0.8534 0.5588 1 O O30 1 0.3704 0.7523 0.0398 1 O O31 1 0.3722 0.2349 0.0668 1 O O32 1 0.4164 0.1668 0.3331 1 O O33 1 0.4216 0.6560 0.3589 1 O O34 1 0.5031 0.5525 0.8409 1 O O35 1 0.5255 0.4555 0.1577 1 O O36 1 0.5788 0.8358 0.6636 1 O O37 1 0.5827 0.3483 0.6444 1 O O38 1 0.6268 0.2521 0.9660 1 O O39 1 0.6537 0.7478 0.9338 1 O O40 1 0.6786 0.1442 0.4400 1 O O41 1 0.7236 0.0309 0.7583 1 O O42 1 0.7761 0.9455 0.2402 1 O O43 1 0.7817 0.4338 0.2664 1 O O44 1 0.8123 0.3680 0.5327 1 O O45 1 0.8182 0.8611 0.5583 1 O O46 1 0.8748 0.7441 0.0430 1 O O47 1 0.9234 0.6551 0.3585 1 O O48 1 0.9881 0.0359 0.8689 1 ]
ALEX_PBE
agm001253325
Cd5(InHg4)3
data_[Cd40In24Hg96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [17.2063] _cell_length_b [17.2063] _cell_length_c [17.2063] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Cd5(InHg4)3] _chemical_formula_sum '[Cd40 In24 Hg96]' _cell_volume [5094.0486] _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 [ Cd Cd0 24 0.0000 0.2500 0.3750 1 Cd Cd1 16 0.0000 0.0000 0.0000 1 In In2 24 0.0000 0.2500 0.1250 1 Hg Hg3 96 0.0203 0.0814 0.6502 1 ]
ALEX_PBE
agm002730096
CoHg2S
data_[Co4Hg8S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Hg 2.0000 1.5000 1.2450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.6827] _cell_length_b [6.6827] _cell_length_c [6.6827] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CoHg2S] _chemical_formula_sum '[Co4 Hg8 S4]' _cell_volume [298.4375] _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 [ Co Co0 4 0.0000 0.0000 0.5000 1 Hg Hg1 8 0.2500 0.2500 0.2500 1 S S2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001921997
TbNdMgMn
data_[Tb4Nd4Mg4Mn4] 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 Mg 1.3100 1.5000 0.8600 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4625] _cell_length_b [7.4625] _cell_length_c [7.4625] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbNdMgMn] _chemical_formula_sum '[Tb4 Nd4 Mg4 Mn4]' _cell_volume [415.5723] _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 0.2500 0.2500 0.2500 1 Nd Nd1 4 0.2500 0.2500 0.7500 1 Mg Mg2 4 0.0000 0.0000 0.5000 1 Mn Mn3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005600817
TmReMo
data_[Tm4Re4Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Re 1.9000 1.3500 0.7125 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [5.4209] _cell_length_b [5.4623] _cell_length_c [7.6639] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [TmReMo] _chemical_formula_sum '[Tm4 Re4 Mo4]' _cell_volume [226.9337] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0000 0.2500 0.6232 1 Re Re1 4 0.2500 0.2500 0.2500 1 Mo Mo2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003068233
NaCoH3
data_[Na6Co6H18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Co 1.8800 1.3500 0.7683 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.5735] _cell_length_b [4.5735] _cell_length_c [14.3014] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NaCoH3] _chemical_formula_sum '[Na6 Co6 H18]' _cell_volume [259.0646] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 6 0.0000 0.0000 0.3899 1 Co Co1 6 0.0000 0.0000 0.1682 1 H H2 18 0.0009 0.5004 0.5698 1 ]
ALEX_PBE
agm001972325
Cs2KPb
data_[Cs6K3Pb3] 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 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.4217] _cell_length_b [4.4217] _cell_length_c [48.2250] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Cs2KPb] _chemical_formula_sum '[Cs6 K3 Pb3]' _cell_volume [816.5576] _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 [ Cs Cs0 6 0.0000 0.0000 0.0773 1 K K1 3 -0.0000 -0.0000 0.5000 1 Pb Pb2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004061064
CrInAu
data_[Cr1In1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 In 1.7800 1.5500 0.9400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.2421] _cell_length_b [3.2421] _cell_length_c [6.4873] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [CrInAu] _chemical_formula_sum '[Cr1 In1 Au1]' _cell_volume [59.0527] _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 0.3222 1 In In1 1 0.3333 0.6667 0.6640 1 Au Au2 1 0.0000 0.0000 0.0139 1 ]
ALEX_PBE
agm003034334
SrScAl
data_[Sr2Sc2Al2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sc 1.3600 1.6000 0.8850 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.8264] _cell_length_b [4.8264] _cell_length_c [10.0171] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [SrScAl] _chemical_formula_sum '[Sr2 Sc2 Al2]' _cell_volume [202.0781] _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 0.3333 0.6667 0.3201 1 Sc Sc1 2 0.3333 0.6667 0.9370 1 Al Al2 2 0.0000 0.0000 0.1320 1 ]
ALEX_PBE
agm003750255
Ca4MgIn
data_[Ca4Mg1In1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4800] _cell_length_b [5.4800] _cell_length_c [7.8487] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ca4MgIn] _chemical_formula_sum '[Ca4 Mg1 In1]' _cell_volume [235.7014] _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 4 0.0000 0.5000 0.2309 1 Mg Mg1 1 0.0000 0.0000 0.5000 1 In In2 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm001434404
TcIrPtO2
data_[Tc1Ir1Pt1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Ir 2.2000 1.3500 0.7650 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7123] _cell_length_b [3.7123] _cell_length_c [5.5895] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TcIrPtO2] _chemical_formula_sum '[Tc1 Ir1 Pt1 O2]' _cell_volume [77.0318] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 1 0.5000 0.5000 0.0000 1 Ir Ir1 1 0.0000 0.0000 0.5000 1 Pt Pt2 1 0.5000 0.5000 0.5000 1 O O3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003641894
Tb5Al4Cd
data_[Tb5Al4Cd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Al 1.6100 1.2500 0.6750 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6179] _cell_length_b [3.6179] _cell_length_c [18.4991] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tb5Al4Cd] _chemical_formula_sum '[Tb5 Al4 Cd1]' _cell_volume [242.1389] _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 2 0.5000 0.5000 0.1090 1 Tb Tb1 2 0.5000 0.5000 0.3054 1 Tb Tb2 1 0.5000 0.5000 0.5000 1 Al Al3 2 0.0000 0.0000 0.2060 1 Al Al4 2 0.0000 0.0000 0.4029 1 Cd Cd5 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002620621
BaVIn3
data_[Ba1V1In3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 V 1.6300 1.3500 0.7775 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.2798] _cell_length_b [5.2798] _cell_length_c [5.2798] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BaVIn3] _chemical_formula_sum '[Ba1 V1 In3]' _cell_volume [147.1832] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1 V V1 1 0.5000 0.5000 0.5000 1 In In2 3 0.0000 0.5000 0.5000 1 ]
OQMD
344064
CoS3
data_[Co1S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.9091] _cell_length_b [3.9091] _cell_length_c [3.9091] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CoS3] _chemical_formula_sum '[Co1 S3]' _cell_volume [59.7342] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.0000 0.0000 0.0000 1 S S1 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005574069
Nd2(MgSn)3
data_[Nd2Mg3Sn3] 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 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.7057] _cell_length_b [4.7934] _cell_length_c [9.1082] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Nd2(MgSn)3] _chemical_formula_sum '[Nd2 Mg3 Sn3]' _cell_volume [205.4485] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.0000 0.2561 1 Mg Mg1 2 0.5000 0.5000 0.2458 1 Mg Mg2 1 0.0000 0.5000 0.0000 1 Sn Sn3 1 0.0000 0.5000 0.5000 1 Sn Sn4 1 0.5000 0.0000 0.0000 1 Sn Sn5 1 0.5000 0.0000 0.5000 1 ]
ALEX_PBE
agm001384383
ZrPaIrPd
data_[Zr4Pa4Ir4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Pa 1.5000 1.8000 1.0400 Ir 2.2000 1.3500 0.7650 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8303] _cell_length_b [6.8303] _cell_length_c [6.8303] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrPaIrPd] _chemical_formula_sum '[Zr4 Pa4 Ir4 Pd4]' _cell_volume [318.6581] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.0000 0.5000 1 Pa Pa1 4 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.2500 0.2500 0.2500 1 Ir Ir3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm002136453
As(PbSe)3
data_[As3Pb9Se9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Pb 2.3300 1.8000 1.1225 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [9.8461] _cell_length_b [9.8461] _cell_length_c [6.8668] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [As(PbSe)3] _chemical_formula_sum '[As3 Pb9 Se9]' _cell_volume [576.5197] _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 [ As As0 3 0.0000 0.0000 0.6933 1 Pb Pb1 9 0.2058 0.4116 0.9645 1 Se Se2 9 0.1944 0.3888 0.5008 1 ]
ALEX_PBE
agm002873894
BaCa2O
data_[Ba8Ca16O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ca 1.0000 1.8000 1.1400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.4882] _cell_length_b [10.4882] _cell_length_c [10.4882] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [BaCa2O] _chemical_formula_sum '[Ba8 Ca16 O8]' _cell_volume [1153.7426] _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 [ Ba Ba0 8 0.0000 0.0000 0.5000 1 Ca Ca1 16 0.1250 0.1250 0.1250 1 O O2 8 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001632944
BaGa2AgRu
data_[Ba1Ga2Ag1Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8033] _cell_length_b [4.8033] _cell_length_c [5.4139] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaGa2AgRu] _chemical_formula_sum '[Ba1 Ga2 Ag1 Ru1]' _cell_volume [124.9061] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.5000 1 Ga Ga1 2 0.0000 0.5000 0.0000 1 Ag Ag2 1 0.0000 0.0000 0.5000 1 Ru Ru3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003409844
AcAl2Ni3
data_[Ac4Al8Ni12] 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 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [9.9737] _cell_length_b [7.8734] _cell_length_c [5.2549] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [AcAl2Ni3] _chemical_formula_sum '[Ac4 Al8 Ni12]' _cell_volume [412.6476] _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 0.1864 0.7500 1 Al Al1 8 0.2056 0.5000 0.0000 1 Ni Ni2 8 0.1896 0.2269 0.2500 1 Ni Ni3 4 0.0000 0.4285 0.2500 1 ]
ALEX_PBE
agm005166949
Pr2DyEr5Th
data_[Pr8Dy4Er20Th4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [8.6872] _cell_length_b [8.6872] _cell_length_c [15.4257] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Pr2DyEr5Th] _chemical_formula_sum '[Pr8 Dy4 Er20 Th4]' _cell_volume [1164.1270] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 8 0.1169 0.3831 0.0000 1 Dy Dy1 4 0.0000 0.5000 0.2500 1 Er Er2 16 0.2137 0.2863 0.3594 1 Er Er3 4 0.0000 0.0000 0.0000 1 Th Th4 4 0.0000 0.0000 0.2500 1 ]
OQMD
494144
AcHoSn2
data_[Ac4Ho4Sn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ho 1.2300 1.7500 1.0410 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.8142] _cell_length_b [7.8142] _cell_length_c [7.8142] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [AcHoSn2] _chemical_formula_sum '[Ac4 Ho4 Sn8]' _cell_volume [477.1415] _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 0.5000 1 Ho Ho1 4 0.0000 0.0000 0.0000 1 Sn Sn2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm002766111
GaPdSe2
data_[Ga3Pd3Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6944] _cell_length_b [3.6944] _cell_length_c [23.1438] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [GaPdSe2] _chemical_formula_sum '[Ga3 Pd3 Se6]' _cell_volume [273.5646] _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 [ Ga Ga0 3 -0.0000 -0.0000 0.5000 1 Pd Pd1 3 0.0000 0.0000 0.0000 1 Se Se2 6 0.0000 0.0000 0.1035 1 ]
ALEX_PBE
agm003378424
Dy3(GaAg)4
data_[Dy6Ga8Ag8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.5293] _cell_length_b [4.5830] _cell_length_c [27.9454] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Dy3(GaAg)4] _chemical_formula_sum '[Dy6 Ga8 Ag8]' _cell_volume [452.0136] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.0000 0.1425 1 Dy Dy1 2 0.0000 0.5000 0.0000 1 Ga Ga2 4 0.0000 0.0000 0.3138 1 Ga Ga3 4 0.0000 0.5000 0.4535 1 Ag Ag4 4 0.0000 0.0000 0.4075 1 Ag Ag5 4 0.0000 0.5000 0.2616 1 ]
ALEX_PBE
agm001556396
LaBeGaSe2
data_[La1Be1Ga1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Be 1.5700 1.0500 0.5900 Ga 1.8100 1.3000 0.7600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1341] _cell_length_b [5.1341] _cell_length_c [4.5243] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaBeGaSe2] _chemical_formula_sum '[La1 Be1 Ga1 Se2]' _cell_volume [119.2565] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.5000 1 Be Be1 1 0.0000 0.0000 0.0000 1 Ga Ga2 1 0.0000 0.0000 0.5000 1 Se Se3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005806873
Er4TcAg
data_[Er16Tc4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Tc 1.9000 1.3500 0.7417 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.3198] _cell_length_b [12.4249] _cell_length_c [6.2576] _cell_angle_alpha [90.0000] _cell_angle_beta [105.5820] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Er4TcAg] _chemical_formula_sum '[Er16 Tc4 Ag4]' _cell_volume [623.0844] _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 8 0.1034 0.1731 0.5412 1 Er Er1 8 0.2132 0.4219 0.9086 1 Tc Tc2 4 0.0000 0.0007 0.7500 1 Ag Ag3 4 0.0000 0.3728 0.2500 1 ]
ALEX_PBE
agm004945418
KHo(AsO3)2
data_[K3Ho3As6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ho 1.2300 1.7500 1.0410 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.7571] _cell_length_b [5.7571] _cell_length_c [17.8760] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [KHo(AsO3)2] _chemical_formula_sum '[K3 Ho3 As6 O18]' _cell_volume [513.1064] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 3 0.0000 0.0000 0.0000 1 Ho Ho1 3 -0.0000 0.0000 0.5000 1 As As2 6 0.0000 0.0000 0.2677 1 O O3 18 0.0229 0.6128 0.9049 1 ]
ALEX_PBE
agm004936713
KRb2PbBr6
data_[K2Rb4Pb2Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.1268] _cell_length_b [8.6223] _cell_length_c [14.1026] _cell_angle_alpha [90.0000] _cell_angle_beta [124.4712] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [KRb2PbBr6] _chemical_formula_sum '[K2 Rb4 Pb2 Br12]' _cell_volume [814.6782] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.2184 0.5758 0.7465 1 K K1 2 0.0000 0.0000 0.5000 1 Pb Pb2 2 0.5000 0.0000 0.0000 1 Br Br3 4 0.1577 0.6838 0.4466 1 Br Br4 4 0.2579 0.2188 0.4338 1 Br Br5 4 0.3846 0.5446 0.2658 1 ]
ALEX_PBE
agm005750597
PmNiHg5
data_[Pm1Ni1Hg5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ni 1.9100 1.3500 0.7400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7289] _cell_length_b [4.7289] _cell_length_c [7.3828] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PmNiHg5] _chemical_formula_sum '[Pm1 Ni1 Hg5]' _cell_volume [165.0973] _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 Ni Ni1 1 0.0000 0.0000 0.5000 1 Hg Hg2 4 0.0000 0.5000 0.3027 1 Hg Hg3 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm004698849
Ca3MgSc3Te8
data_[Ca9Mg3Sc9Te24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 Sc 1.3600 1.6000 0.8850 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.5247] _cell_length_b [8.5247] _cell_length_c [21.6380] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ca3MgSc3Te8] _chemical_formula_sum '[Ca9 Mg3 Sc9 Te24]' _cell_volume [1361.7883] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 9 0.0000 0.5000 0.5000 1 Mg Mg1 3 -0.0000 -0.0000 0.0000 1 Sc Sc2 9 0.0000 0.5000 0.0000 1 Te Te3 18 0.0059 0.5029 0.2565 1 Te Te4 6 0.0000 0.0000 0.2565 1 ]
ALEX_PBE
agm001274390
HoPaTc
data_[Ho1Pa1Tc1] 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 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.7669] _cell_length_b [4.7669] _cell_length_c [3.3073] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [HoPaTc] _chemical_formula_sum '[Ho1 Pa1 Tc1]' _cell_volume [65.0837] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 1 0.6667 0.3333 0.6803 1 Pa Pa1 1 0.0000 0.0000 0.2749 1 Tc Tc2 1 0.3333 0.6667 0.0448 1 ]
ALEX_PBE
agm001671573
KTlHPb2
data_[K1Tl1H1Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tl 1.6200 1.9000 1.3325 H 2.2000 0.2500 0.0000 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0699] _cell_length_b [5.0699] _cell_length_c [5.1889] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KTlHPb2] _chemical_formula_sum '[K1 Tl1 H1 Pb2]' _cell_volume [133.3759] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.5000 1 Tl Tl1 1 0.5000 0.5000 0.5000 1 H H2 1 0.0000 0.0000 0.0000 1 Pb Pb3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004306612
TlCuIr2
data_[Tl1Cu1Ir2] 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 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.8358] _cell_length_b [3.7600] _cell_length_c [6.0885] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [TlCuIr2] _chemical_formula_sum '[Tl1 Cu1 Ir2]' _cell_volume [64.9201] _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 0.0000 0.5082 1 Cu Cu1 1 0.0000 0.5000 0.7849 1 Ir Ir2 1 0.0000 0.5000 0.2142 1 Ir Ir3 1 0.5000 0.0000 0.9928 1 ]
ALEX_PBE
agm001196304
GdAl2In
data_[Gd1Al2In1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Al 1.6100 1.2500 0.6750 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4539] _cell_length_b [4.4539] _cell_length_c [4.3332] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [GdAl2In] _chemical_formula_sum '[Gd1 Al2 In1]' _cell_volume [85.9560] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 1 0.0000 0.0000 0.5000 1 Al Al1 2 0.0000 0.5000 0.0000 1 In In2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001424263
KFeTc2I
data_[K1Fe1Tc2I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Fe 1.8300 1.4000 0.8525 Tc 1.9000 1.3500 0.7417 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5190] _cell_length_b [4.5190] _cell_length_c [6.6022] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KFeTc2I] _chemical_formula_sum '[K1 Fe1 Tc2 I1]' _cell_volume [134.8261] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.5000 1 Fe Fe1 1 0.0000 0.0000 0.0000 1 Tc Tc2 2 0.0000 0.5000 0.0000 1 I I3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm002791987
In2AsAu
data_[In8As4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 As 2.1800 1.1500 0.6600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.8356] _cell_length_b [6.8356] _cell_length_c [9.9749] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [In2AsAu] _chemical_formula_sum '[In8 As4 Au4]' _cell_volume [466.0826] _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 [ In In0 8 0.2421 0.2500 0.6250 1 As As1 4 0.0000 0.0000 0.5000 1 Au Au2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005016614
NdZnGe2Rh
data_[Nd2Zn2Ge4Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Zn 1.6500 1.3500 0.8800 Ge 2.0100 1.2500 0.7700 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.1405] _cell_length_b [4.1405] _cell_length_c [10.8804] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [NdZnGe2Rh] _chemical_formula_sum '[Nd2 Zn2 Ge4 Rh2]' _cell_volume [186.5317] _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 0.0000 1 Zn Zn1 2 0.0000 0.5000 0.7500 1 Ge Ge2 4 0.0000 0.0000 0.3834 1 Rh Rh3 2 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm004980926
Pr6Sm2HoMg
data_[Pr24Sm8Ho4Mg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 Ho 1.2300 1.7500 1.0410 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.4242] _cell_length_b [14.9354] _cell_length_c [9.9118] _cell_angle_alpha [90.0000] _cell_angle_beta [100.1146] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Pr6Sm2HoMg] _chemical_formula_sum '[Pr24 Sm8 Ho4 Mg4]' _cell_volume [1373.4340] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 8 0.0630 0.1837 0.9499 1 Pr Pr1 8 0.1035 0.4037 0.1130 1 Pr Pr2 8 0.2134 0.2149 0.3064 1 Sm Sm3 8 0.2431 0.0460 0.5541 1 Ho Ho4 4 0.0000 0.0168 0.2500 1 Mg Mg5 4 0.0000 0.4049 0.7500 1 ]
OQMD
483615
EuZn2Ir
data_[Eu4Zn8Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Zn 1.6500 1.3500 0.8800 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5343] _cell_length_b [6.5343] _cell_length_c [6.5343] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [EuZn2Ir] _chemical_formula_sum '[Eu4 Zn8 Ir4]' _cell_volume [278.9909] _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 [ Eu Eu0 4 0.0000 0.0000 0.5000 1 Zn Zn1 8 0.2500 0.2500 0.2500 1 Ir Ir2 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002466181
K3PdF
data_[K3Pd1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pd 2.2000 1.4000 0.8462 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.1283] _cell_length_b [5.1283] _cell_length_c [5.1283] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [K3PdF] _chemical_formula_sum '[K3 Pd1 F1]' _cell_volume [134.8741] _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 3 0.0000 0.5000 0.5000 1 Pd Pd1 1 0.0000 0.0000 0.0000 1 F F2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm002853767
Mg2TlGa
data_[Mg8Tl4Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.4571] _cell_length_b [4.4571] _cell_length_c [19.8053] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Mg2TlGa] _chemical_formula_sum '[Mg8 Tl4 Ga4]' _cell_volume [393.4406] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 8 0.2367 0.2500 0.6250 1 Tl Tl1 4 0.0000 0.0000 0.0000 1 Ga Ga2 4 0.0000 0.0000 0.5000 1 ]
OQMD
1058845
ScSiNO
data_[Sc2Si2N2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.8238] _cell_length_b [3.8238] _cell_length_c [6.7208] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [ScSiNO] _chemical_formula_sum '[Sc2 Si2 N2 O2]' _cell_volume [98.2681] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.5000 0.1359 1 Si Si1 2 0.0000 0.0000 0.5000 1 N N2 2 0.0000 0.5000 0.4955 1 O O3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002790389
Ba2AlBr
data_[Ba8Al4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Al 1.6100 1.2500 0.6750 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.7830] _cell_length_b [8.7830] _cell_length_c [9.5265] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Ba2AlBr] _chemical_formula_sum '[Ba8 Al4 Br4]' _cell_volume [734.8915] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.2402 0.2500 0.1250 1 Al Al1 4 0.0000 0.0000 0.5000 1 Br Br2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002763336
NaZnF2
data_[Na3Zn3F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zn 1.6500 1.3500 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.2801] _cell_length_b [3.2801] _cell_length_c [19.6008] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NaZnF2] _chemical_formula_sum '[Na3 Zn3 F6]' _cell_volume [182.6327] _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 0.5000 1 Zn Zn1 3 0.0000 0.0000 0.0000 1 F F2 6 0.0000 0.0000 0.1008 1 ]
ALEX_PBE
agm003369388
Cd2Sn5Pd12
data_[Cd4Sn10Pd24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.2892] _cell_length_b [5.5857] _cell_length_c [9.0293] _cell_angle_alpha [90.0000] _cell_angle_beta [107.4941] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cd2Sn5Pd12] _chemical_formula_sum '[Cd4 Sn10 Pd24]' _cell_volume [735.4459] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.0000 0.2440 0.5000 1 Sn Sn1 4 0.1516 0.5000 0.3515 1 Sn Sn2 4 0.1846 0.5000 0.8544 1 Sn Sn3 2 0.0000 0.0000 0.0000 1 Pd Pd4 8 0.1579 0.2514 0.0987 1 Pd Pd5 8 0.1911 0.2441 0.6079 1 Pd Pd6 4 0.0111 0.5000 0.8506 1 Pd Pd7 4 0.1044 0.0000 0.8004 1 ]
ALEX_PBE
agm001421783
Tl2HgIrPt
data_[Tl2Hg1Ir1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 Ir 2.2000 1.3500 0.7650 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.6125] _cell_length_b [5.6125] _cell_length_c [5.0635] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tl2HgIrPt] _chemical_formula_sum '[Tl2 Hg1 Ir1 Pt1]' _cell_volume [159.4990] _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 Hg Hg1 1 0.0000 0.0000 0.0000 1 Ir Ir2 1 0.5000 0.5000 0.5000 1 Pt Pt3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003331857
Nd3Dy3Hg2
data_[Nd12Dy12Hg8] 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 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.2272] _cell_length_b [11.8629] _cell_length_c [15.9842] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Nd3Dy3Hg2] _chemical_formula_sum '[Nd12 Dy12 Hg8]' _cell_volume [991.1854] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 8 0.0000 0.4607 0.1083 1 Nd Nd1 4 0.0000 0.2153 0.2500 1 Dy Dy2 8 0.0000 0.1417 0.0342 1 Dy Dy3 4 0.0000 0.0703 0.7500 1 Hg Hg4 8 0.0000 0.2681 0.6256 1 ]
ALEX_PBE
agm001556971
KSr2GeI
data_[K1Sr2Ge1I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sr 0.9500 2.0000 1.3200 Ge 2.0100 1.2500 0.7700 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.9108] _cell_length_b [6.9108] _cell_length_c [5.3247] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KSr2GeI] _chemical_formula_sum '[K1 Sr2 Ge1 I1]' _cell_volume [254.3006] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.0000 1 Sr Sr1 2 0.0000 0.5000 0.0000 1 Ge Ge2 1 0.5000 0.5000 0.5000 1 I I3 1 0.0000 0.0000 0.5000 1 ]
OQMD
502109
Be2TcPt
data_[Be8Tc4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Tc 1.9000 1.3500 0.7417 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.6576] _cell_length_b [5.6576] _cell_length_c [5.6576] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Be2TcPt] _chemical_formula_sum '[Be8 Tc4 Pt4]' _cell_volume [181.0871] _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 8 0.2500 0.2500 0.2500 1 Tc Tc1 4 0.0000 0.0000 0.0000 1 Pt Pt2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004593739
AcIn2Sb2Pd7
data_[Ac2In4Sb4Pd14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 In 1.7800 1.5500 0.9400 Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.8005] _cell_length_b [5.8322] _cell_length_c [15.7101] _cell_angle_alpha [90.0000] _cell_angle_beta [96.0021] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [AcIn2Sb2Pd7] _chemical_formula_sum '[Ac2 In4 Sb4 Pd14]' _cell_volume [528.5491] _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 In In1 4 0.1233 0.0000 0.4146 1 Sb Sb2 4 0.0776 0.5000 0.2549 1 Pd Pd3 8 0.2047 0.2508 0.8522 1 Pd Pd4 4 0.1160 0.5000 0.4223 1 Pd Pd5 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004552943
Li2Tb(PPd)2
data_[Li6Tb3P6Pd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tb 1.1000 1.7500 0.9815 P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.1274] _cell_length_b [4.1274] _cell_length_c [22.7697] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li2Tb(PPd)2] _chemical_formula_sum '[Li6 Tb3 P6 Pd6]' _cell_volume [335.9238] _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 [ Li Li0 6 0.0000 0.0000 0.1421 1 Tb Tb1 3 0.0000 0.0000 0.0000 1 P P2 6 0.0000 0.0000 0.2539 1 Pd Pd3 6 0.0000 0.0000 0.4248 1 ]
ALEX_PBE
agm004503677
Pr2Pu(PRh4)3
data_[Pr6Pu3P9Rh36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Pu 1.2800 1.7500 0.9675 P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.2719] _cell_length_b [8.2719] _cell_length_c [16.9133] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pr2Pu(PRh4)3] _chemical_formula_sum '[Pr6 Pu3 P9 Rh36]' _cell_volume [1002.2334] _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 6 0.0000 0.0000 0.3997 1 Pu Pu1 3 0.0000 0.0000 0.0000 1 P P2 9 0.0000 0.5000 0.5000 1 Rh Rh3 18 0.0143 0.5072 0.3675 1 Rh Rh4 18 0.0508 0.5254 0.8584 1 ]
ALEX_PBE
agm005409260
Zr2NiMo2
data_[Zr4Ni2Mo4] 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 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8304] _cell_length_b [3.8304] _cell_length_c [13.4899] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Zr2NiMo2] _chemical_formula_sum '[Zr4 Ni2 Mo4]' _cell_volume [197.9222] _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 0.5000 0.2500 1 Ni Ni1 2 0.0000 0.0000 0.0000 1 Mo Mo2 4 0.0000 0.0000 0.4194 1 ]
ALEX_PBE
agm005195059
LaErThZn
data_[La1Er1Th1Zn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Er 1.2400 1.7500 1.0300 Th 1.3000 1.8000 1.0800 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.6123] _cell_length_b [3.6123] _cell_length_c [8.6729] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [LaErThZn] _chemical_formula_sum '[La1 Er1 Th1 Zn1]' _cell_volume [113.1676] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.1016 1 Er Er1 1 0.0000 0.0000 0.5337 1 Th Th2 1 0.5000 0.5000 0.8092 1 Zn Zn3 1 0.5000 0.5000 0.3403 1 ]
OQMD
302754
ReI3
data_[Re2I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.4446] _cell_length_b [4.4446] _cell_length_c [13.0399] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [ReI3] _chemical_formula_sum '[Re2 I6]' _cell_volume [257.5988] _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 [ Re Re0 2 0.0000 0.0000 0.0000 1 I I1 4 0.0000 0.5000 0.2500 1 I I2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005112772
Zr2AgH
data_[Zr6Ag3H3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ag 1.9300 1.6000 1.0867 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.1493] _cell_length_b [3.1493] _cell_length_c [22.9364] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Zr2AgH] _chemical_formula_sum '[Zr6 Ag3 H3]' _cell_volume [197.0078] _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 0.0606 1 Zr Zr1 3 0.0000 0.0000 0.2740 1 Ag Ag2 3 0.0000 0.0000 0.5004 1 H H3 3 0.0000 0.0000 0.6649 1 ]
ALEX_PBE
agm001131498
BeHPd2
data_[Be1H1Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.7532] _cell_length_b [2.7532] _cell_length_c [5.5235] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BeHPd2] _chemical_formula_sum '[Be1 H1 Pd2]' _cell_volume [41.8695] _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 0.0000 0.0000 0.5000 1 Pd Pd1 2 0.5000 0.5000 0.2437 1 H H2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004929487
Ca2BSbPd6
data_[Ca4B2Sb2Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 B 2.0400 0.8500 0.4100 Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.1117] _cell_length_b [5.8567] _cell_length_c [7.2779] _cell_angle_alpha [90.0000] _cell_angle_beta [117.0206] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ca2BSbPd6] _chemical_formula_sum '[Ca4 B2 Sb2 Pd12]' _cell_volume [383.9605] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.2304 0.5000 0.1804 1 B B1 2 0.0000 0.5000 0.5000 1 Sb Sb2 2 0.0000 0.0000 0.0000 1 Pd Pd3 8 0.0328 0.2425 0.3268 1 Pd Pd4 4 0.2286 0.5000 0.6864 1 ]
ALEX_PBE
agm003916465
LaZn2W
data_[La2Zn4W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zn 1.6500 1.3500 0.8800 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.3746] _cell_length_b [2.9155] _cell_length_c [12.4577] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [LaZn2W] _chemical_formula_sum '[La2 Zn4 W2]' _cell_volume [158.8879] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.5591 1 Zn Zn1 2 0.0000 0.0000 0.7987 1 Zn Zn2 2 0.5000 0.0000 0.9163 1 W W3 2 0.5000 0.0000 0.2323 1 ]
ALEX_PBE
agm004505909
Ca3Hg2Rh3C
data_[Ca3Hg2Rh3C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Hg 2.0000 1.5000 1.2450 Rh 2.2800 1.3500 0.7450 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.7555] _cell_length_b [7.7555] _cell_length_c [3.3381] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Ca3Hg2Rh3C] _chemical_formula_sum '[Ca3 Hg2 Rh3 C1]' _cell_volume [173.8795] _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 3 0.0000 0.6478 0.0000 1 Hg Hg1 2 0.3333 0.6667 0.5000 1 Rh Rh2 3 0.0000 0.2028 0.5000 1 C C3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004141153
KSrCr2
data_[K2Sr2Cr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sr 0.9500 2.0000 1.3200 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.8736] _cell_length_b [5.8433] _cell_length_c [12.2638] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [KSrCr2] _chemical_formula_sum '[K2 Sr2 Cr4]' _cell_volume [277.5830] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.4786 1 Sr Sr1 2 0.0000 0.5000 0.2733 1 Cr Cr2 2 0.0000 0.0000 0.0340 1 Cr Cr3 2 0.0000 0.5000 0.7140 1 ]
ALEX_PBE
agm005039238
Tm3InHS
data_[Tm6In2H2S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 In 1.7800 1.5500 0.9400 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.1527] _cell_length_b [3.8882] _cell_length_c [8.4705] _cell_angle_alpha [90.0000] _cell_angle_beta [101.7982] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Tm3InHS] _chemical_formula_sum '[Tm6 In2 H2 S2]' _cell_volume [262.8381] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 2 0.1191 0.7500 0.8764 1 Tm Tm1 2 0.1780 0.2500 0.5408 1 Tm Tm2 2 0.4354 0.2500 0.1783 1 In In3 2 0.1727 0.7500 0.2534 1 H H4 2 0.0834 0.7500 0.6043 1 S S5 2 0.3442 0.2500 0.8530 1 ]
OQMD
378649
MgTaAs2
data_[Mg4Ta4As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ta 1.5000 1.4500 0.8200 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5831] _cell_length_b [6.5831] _cell_length_c [6.5831] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [MgTaAs2] _chemical_formula_sum '[Mg4 Ta4 As8]' _cell_volume [285.2937] _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 0.5000 1 Ta Ta1 4 0.0000 0.0000 0.0000 1 As As2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005556728
Ca2La2Y3
data_[Ca4La4Y6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.4668] _cell_length_b [25.8145] _cell_length_c [3.5758] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ca2La2Y3] _chemical_formula_sum '[Ca4 La4 Y6]' _cell_volume [504.6295] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.2084 0.5000 1 La La1 4 0.0000 0.3669 0.0000 1 Y Y2 4 0.0000 0.0672 0.5000 1 Y Y3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005055937
TbPaCrN4
data_[Tb2Pa2Cr2N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pa 1.5000 1.8000 1.0400 Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.7184] _cell_length_b [5.2757] _cell_length_c [6.6586] _cell_angle_alpha [90.0000] _cell_angle_beta [107.9429] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [TbPaCrN4] _chemical_formula_sum '[Tb2 Pa2 Cr2 N8]' _cell_volume [191.1082] _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 0.2031 0.7500 0.9245 1 Pa Pa1 2 0.2704 0.7500 0.4430 1 Cr Cr2 2 0.2669 0.2500 0.7008 1 N N3 4 0.4831 0.0009 0.7327 1 N N4 2 0.0601 0.2500 0.8621 1 N N5 2 0.0727 0.2500 0.4286 1 ]
ALEX_PBE
agm002686235
Ta2WI
data_[Ta8W4I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 W 2.3600 1.3500 0.7667 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7181] _cell_length_b [6.7181] _cell_length_c [6.7181] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ta2WI] _chemical_formula_sum '[Ta8 W4 I4]' _cell_volume [303.2067] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 8 0.2500 0.2500 0.2500 1 W W1 4 0.0000 0.0000 0.5000 1 I I2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005107206
Y2PdSe
data_[Y6Pd3Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Pd 2.2000 1.4000 0.8462 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.0274] _cell_length_b [4.0274] _cell_length_c [21.4997] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Y2PdSe] _chemical_formula_sum '[Y6 Pd3 Se3]' _cell_volume [301.9996] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 3 0.0000 0.0000 0.0760 1 Y Y1 3 0.0000 0.0000 0.2578 1 Pd Pd2 3 0.0000 0.0000 0.6668 1 Se Se3 3 0.0000 0.0000 0.4994 1 ]
ALEX_PBE
agm001052208
TaBeTc
data_[Ta3Be3Tc3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Be 1.5700 1.0500 0.5900 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [6.6144] _cell_length_b [6.6144] _cell_length_c [3.2120] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [TaBeTc] _chemical_formula_sum '[Ta3 Be3 Tc3]' _cell_volume [121.6982] _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 0.3949 0.0000 1 Be Be1 2 0.3333 0.6667 0.5000 1 Be Be2 1 0.0000 0.0000 0.0000 1 Tc Tc3 3 0.0000 0.7384 0.5000 1 ]
ALEX_PBE
agm003512799
HoGa2Au7
data_[Ho2Ga4Au14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Ga 1.8100 1.3000 0.7600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.5345] _cell_length_b [12.9990] _cell_length_c [4.6488] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [HoGa2Au7] _chemical_formula_sum '[Ho2 Ga4 Au14]' _cell_volume [455.3061] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.0000 0.0000 0.0000 1 Ga Ga1 4 0.0000 0.3005 0.5000 1 Au Au2 8 0.1852 0.1139 0.5000 1 Au Au3 4 0.0000 0.2215 0.0000 1 Au Au4 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004446375
CrGe
data_[Cr8Ge8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [9.3602] _cell_length_b [9.3602] _cell_length_c [2.9638] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [CrGe] _chemical_formula_sum '[Cr8 Ge8]' _cell_volume [259.6709] _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 [ Cr Cr0 8 0.0628 0.6330 0.5000 1 Ge Ge1 8 0.1375 0.2006 0.5000 1 ]
ALEX_PBE
agm005837544
PaCuH4
data_[Pa2Cu2H8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Cu 1.9000 1.3500 0.8200 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.0757] _cell_length_b [4.4250] _cell_length_c [5.9708] _cell_angle_alpha [90.0000] _cell_angle_beta [94.2977] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [PaCuH4] _chemical_formula_sum '[Pa2 Cu2 H8]' _cell_volume [107.3784] _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 0.2541 0.7500 0.7325 1 Cu Cu1 2 0.2274 0.7500 0.2152 1 H H2 4 0.2485 0.0328 0.4069 1 H H3 2 0.0000 0.0000 0.0000 1 H H4 2 0.4244 0.2500 0.9022 1 ]
ALEX_PBE
agm006072444
LiCe4S7
data_[Li2Ce8S14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ce 1.1200 1.8500 1.0800 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [12.8911] _cell_length_b [3.9447] _cell_length_c [11.5911] _cell_angle_alpha [90.0000] _cell_angle_beta [105.7528] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [LiCe4S7] _chemical_formula_sum '[Li2 Ce8 S14]' _cell_volume [567.2869] _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 0.3825 0.5000 0.5721 1 Ce Ce1 2 0.0024 0.0000 0.9923 1 Ce Ce2 2 0.1146 0.0000 0.4387 1 Ce Ce3 2 0.1939 0.5000 0.7943 1 Ce Ce4 2 0.3105 0.0000 0.2089 1 S S5 2 0.0369 0.0000 0.7739 1 S S6 2 0.1621 0.5000 0.0527 1 S S7 2 0.2368 0.5000 0.3570 1 S S8 2 0.2646 0.0000 0.6535 1 S S9 2 0.3417 0.0000 0.9520 1 S S10 2 0.4644 0.5000 0.2147 1 S S11 2 0.4897 0.0000 0.4898 1 ]
ALEX_SCAN
agm002596926
Re3RhSe
data_[Re3Rh1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Rh 2.2800 1.3500 0.7450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6255] _cell_length_b [4.6255] _cell_length_c [4.6255] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Re3RhSe] _chemical_formula_sum '[Re3 Rh1 Se1]' _cell_volume [98.9615] _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 [ Re Re0 3 0.0000 0.0000 0.5000 1 Rh Rh1 1 0.0000 0.0000 0.0000 1 Se Se2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004787020
NaTiBe2O4
data_[Na2Ti2Be4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ti 1.5400 1.4000 0.8517 Be 1.5700 1.0500 0.5900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [4.2314] _cell_length_b [4.2314] _cell_length_c [8.9909] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [NaTiBe2O4] _chemical_formula_sum '[Na2 Ti2 Be4 O8]' _cell_volume [160.9768] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.0000 1 Ti Ti1 2 0.0000 0.0000 0.5000 1 Be Be2 4 0.0000 0.5000 0.2500 1 O O3 8 0.2267 0.2267 0.3447 1 ]
ALEX_PBE
agm002460751
ZnCrCd3
data_[Zn1Cr1Cd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cr 1.6600 1.4000 0.9400 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.0028] _cell_length_b [5.0028] _cell_length_c [5.0028] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ZnCrCd3] _chemical_formula_sum '[Zn1 Cr1 Cd3]' _cell_volume [125.2086] _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 [ Zn Zn0 1 0.5000 0.5000 0.5000 1 Cr Cr1 1 0.0000 0.0000 0.0000 1 Cd Cd2 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm001516032
Mg2TcHgO
data_[Mg2Tc1Hg1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Tc 1.9000 1.3500 0.7417 Hg 2.0000 1.5000 1.2450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3588] _cell_length_b [5.3588] _cell_length_c [4.0472] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Mg2TcHgO] _chemical_formula_sum '[Mg2 Tc1 Hg1 O1]' _cell_volume [116.2209] _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 2 0.0000 0.5000 0.0000 1 Tc Tc1 1 0.5000 0.5000 0.5000 1 Hg Hg2 1 0.0000 0.0000 0.0000 1 O O3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004625665
Na3Tb2BiO6
data_[Na6Tb4Bi2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tb 1.1000 1.7500 0.9815 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.0281] _cell_length_b [10.4383] _cell_length_c [5.9805] _cell_angle_alpha [90.0000] _cell_angle_beta [109.6904] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na3Tb2BiO6] _chemical_formula_sum '[Na6 Tb4 Bi2 O12]' _cell_volume [354.3084] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.1660 0.5000 1 Na Na1 2 0.0000 0.5000 0.5000 1 Tb Tb2 4 0.0000 0.3332 0.0000 1 Bi Bi3 2 0.0000 0.0000 0.0000 1 O O4 8 0.2455 0.1731 0.2166 1 O O5 4 0.2266 0.5000 0.2184 1 ]
OQMD
1708109
Nd2MnSnO6
data_[Nd4Mn2Sn2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Mn 1.5500 1.4000 0.6483 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.5714] _cell_length_b [5.8516] _cell_length_c [9.7349] _cell_angle_alpha [90.0000] _cell_angle_beta [124.4337] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Nd2MnSnO6] _chemical_formula_sum '[Nd4 Mn2 Sn2 O12]' _cell_volume [261.7654] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.2305 0.5622 0.7493 1 Mn Mn1 2 0.0000 0.0000 0.5000 1 Sn Sn2 2 0.5000 0.0000 0.0000 1 O O3 4 0.1415 0.6910 0.4421 1 O O4 4 0.2504 0.2032 0.4378 1 O O5 4 0.3715 0.5449 0.2555 1 ]
ALEX_PBE
agm002920561
Bi2PtF2
data_[Bi4Pt2F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Pt 2.2800 1.3500 0.8050 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.6108] _cell_length_b [3.6108] _cell_length_c [13.9947] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Bi2PtF2] _chemical_formula_sum '[Bi4 Pt2 F4]' _cell_volume [182.4649] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Bi Bi0 4 0.0000 0.0000 0.3773 1 Pt Pt1 2 0.0000 0.0000 0.0000 1 F F2 4 0.0000 0.5000 0.2500 1 ]
QE_TB
JQE-420623
TiCuO
data_[Ti1Cu1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.2334] _cell_length_b [4.2334] _cell_length_c [8.4668] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [TiCuO] _chemical_formula_sum '[Ti1 Cu1 O1]' _cell_volume [151.7412] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.0000 0.0000 0.8447 1 Cu Cu1 1 0.0000 0.0000 0.1620 1 O O2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002538225
InFeN3
data_[In1Fe1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Fe 1.8300 1.4000 0.8525 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.7347] _cell_length_b [3.7347] _cell_length_c [3.7347] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [InFeN3] _chemical_formula_sum '[In1 Fe1 N3]' _cell_volume [52.0930] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 1 0.5000 0.5000 0.5000 1 Fe Fe1 1 0.0000 0.0000 0.0000 1 N N2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003103528
MnTlSe2
data_[Mn4Tl4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Tl 1.6200 1.9000 1.3325 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cccm] _cell_length_a [5.9143] _cell_length_b [13.1425] _cell_length_c [5.4395] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [66] _chemical_formula_structural [MnTlSe2] _chemical_formula_sum '[Mn4 Tl4 Se8]' _cell_volume [422.8050] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0000 0.0000 0.2500 1 Tl Tl1 4 0.2500 0.2500 0.0000 1 Se Se2 8 0.2318 0.0974 0.5000 1 ]
ALEX_SCAN
agm003914600
SrMgRu2
data_[Sr1Mg1Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mg 1.3100 1.5000 0.8600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.8932] _cell_length_b [2.8932] _cell_length_c [8.6007] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrMgRu2] _chemical_formula_sum '[Sr1 Mg1 Ru2]' _cell_volume [71.9930] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.0000 1 Mg Mg1 1 0.0000 0.0000 0.5000 1 Ru Ru2 2 0.5000 0.5000 0.2803 1 ]
ALEX_PBE
agm001282140
SnHg3
data_[Sn2Hg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.2429] _cell_length_b [8.5272] _cell_length_c [8.0076] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [SnHg3] _chemical_formula_sum '[Sn2 Hg6]' _cell_volume [221.4312] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 2 0.0000 0.0000 0.9579 1 Hg Hg1 4 0.0000 0.2579 0.6973 1 Hg Hg2 2 0.0000 0.5000 0.9808 1 ]