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8.78k
ALEX_SCAN
agm002200203
TbAl2BRh2
data_[Tb1Al2B1Rh2] 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 B 2.0400 0.8500 0.4100 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1042] _cell_length_b [4.1042] _cell_length_c [5.5549] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TbAl2BRh2] _chemical_formula_sum '[Tb1 Al2 B1 Rh2]' _cell_volume [93.5692] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.0000 0.0000 0.5000 1 Al Al1 2 0.5000 0.5000 0.2716 1 B B2 1 0.0000 0.0000 0.0000 1 Rh Rh3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002459050
LaMn3Cr
data_[La1Mn3Cr1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5589] _cell_length_b [4.5589] _cell_length_c [4.5589] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LaMn3Cr] _chemical_formula_sum '[La1 Mn3 Cr1]' _cell_volume [94.7506] _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 Mn Mn1 3 0.0000 0.0000 0.5000 1 Cr Cr2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003692281
V6Mo12W
data_[V18Mo36W3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Mo 2.1600 1.4500 0.7750 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [12.0548] _cell_length_b [12.0548] _cell_length_c [7.0361] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [V6Mo12W] _chemical_formula_sum '[V18 Mo36 W3]' _cell_volume [885.4768] _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 [ V V0 18 0.0348 0.7738 0.3154 1 Mo Mo1 18 0.0209 0.8756 0.6676 1 Mo Mo2 18 0.0619 0.4741 0.6729 1 W W3 3 0.0000 0.0000 0.0000 1 ]
MP
mp-977391
LiNd2Os
data_[Li4Nd8Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nd 1.1400 1.8500 1.2765 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1535] _cell_length_b [7.1535] _cell_length_c [7.1535] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LiNd2Os] _chemical_formula_sum '[Li4 Nd8 Os4]' _cell_volume [366.0620] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 Nd Nd1 8 0.2500 0.2500 0.2500 1 Os Os2 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm004346242
YTa2Br
data_[Y1Ta2Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ta 1.5000 1.4500 0.8200 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.2464] _cell_length_b [5.6803] _cell_length_c [4.5804] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0997] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [YTa2Br] _chemical_formula_sum '[Y1 Ta2 Br1]' _cell_volume [84.4651] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.5000 0.0000 1 Ta Ta1 2 0.2644 0.0000 0.7717 1 Br Br2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005447542
Ir4PbAu
data_[Ir16Pb4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5406] _cell_length_b [7.5406] _cell_length_c [7.5406] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Ir4PbAu] _chemical_formula_sum '[Ir16 Pb4 Au4]' _cell_volume [428.7605] _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 [ Ir Ir0 16 0.1248 0.3752 0.6248 1 Pb Pb1 4 0.0000 0.0000 0.5000 1 Au Au2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005485858
Ta4Mn3
data_[Ta8Mn6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.0922] _cell_length_b [3.0922] _cell_length_c [22.1099] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ta4Mn3] _chemical_formula_sum '[Ta8 Mn6]' _cell_volume [211.4088] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.0000 0.0000 0.1523 1 Ta Ta1 4 0.0000 0.0000 0.4313 1 Mn Mn2 4 0.0000 0.0000 0.2829 1 Mn Mn3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003830583
BeZnIr
data_[Be4Zn4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Zn 1.6500 1.3500 0.8800 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Fmm2] _cell_length_a [2.8130] _cell_length_b [4.6624] _cell_length_c [11.9492] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [42] _chemical_formula_structural [BeZnIr] _chemical_formula_sum '[Be4 Zn4 Ir4]' _cell_volume [156.7147] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.0000 0.0000 0.0077 1 Zn Zn1 4 0.0000 0.0000 0.3400 1 Ir Ir2 4 0.0000 0.0000 0.6523 1 ]
ALEX_PBE
agm004060164
KSrRu2
data_[K3Sr3Ru6] 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 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.0693] _cell_length_b [3.0693] _cell_length_c [31.9110] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [KSrRu2] _chemical_formula_sum '[K3 Sr3 Ru6]' _cell_volume [260.3372] _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 Sr Sr1 3 0.0000 0.0000 0.5000 1 Ru Ru2 6 0.0000 0.0000 0.2454 1 ]
OQMD
319191
Pa3P
data_[Pa6P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [6.1985] _cell_length_b [6.1985] _cell_length_c [5.1159] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Pa3P] _chemical_formula_sum '[Pa6 P2]' _cell_volume [170.2259] _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 6 0.1711 0.3422 0.2500 1 P P1 2 0.3333 0.6667 0.7500 1 ]
ALEX_PBE
agm003425669
SrSn2Au3
data_[Sr4Sn8Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sn 1.9600 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.3684] _cell_length_b [4.9258] _cell_length_c [6.8306] _cell_angle_alpha [90.0000] _cell_angle_beta [101.7114] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [SrSn2Au3] _chemical_formula_sum '[Sr4 Sn8 Au12]' _cell_volume [572.2101] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.1196 0.0000 0.1633 1 Sn Sn1 4 0.0144 0.5000 0.7752 1 Sn Sn2 4 0.2289 0.0000 0.6790 1 Au Au3 4 0.0648 0.0000 0.6717 1 Au Au4 4 0.1361 0.5000 0.4994 1 Au Au5 4 0.1984 0.5000 0.9234 1 ]
ALEX_PBE
agm001103264
CaTm3Ni
data_[Ca1Tm3Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tm 1.2500 1.7500 1.0950 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.3020] _cell_length_b [5.3020] _cell_length_c [5.3020] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CaTm3Ni] _chemical_formula_sum '[Ca1 Tm3 Ni1]' _cell_volume [149.0437] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.5000 1 Tm Tm1 3 0.0000 0.0000 0.5000 1 Ni Ni2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003012926
Sc2As2Se
data_[Sc4As4Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.2678] _cell_length_b [7.2678] _cell_length_c [3.8640] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Sc2As2Se] _chemical_formula_sum '[Sc4 As4 Se2]' _cell_volume [204.0989] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.1736 0.3264 0.0000 1 As As1 4 0.1216 0.6216 0.5000 1 Se Se2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003514399
Tm2CuF8
data_[Tm4Cu2F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Cu 1.9000 1.3500 0.8200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.2259] _cell_length_b [6.9433] _cell_length_c [4.7410] _cell_angle_alpha [90.0000] _cell_angle_beta [105.9197] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tm2CuF8] _chemical_formula_sum '[Tm4 Cu2 F16]' _cell_volume [292.0507] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.1781 0.5000 0.4059 1 Cu Cu1 2 0.0000 0.0000 0.0000 1 F F2 8 0.1533 0.1951 0.2771 1 F F3 4 0.0713 0.5000 0.7752 1 F F4 4 0.1335 0.0000 0.7691 1 ]
ALEX_PBE
agm004202983
AlCoPt2
data_[Al1Co1Pt2] 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 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.8258] _cell_length_b [2.8258] _cell_length_c [6.9776] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [AlCoPt2] _chemical_formula_sum '[Al1 Co1 Pt2]' _cell_volume [55.7170] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.0000 0.0000 0.5156 1 Co Co1 1 0.5000 0.5000 0.7327 1 Pt Pt2 1 0.0000 0.0000 0.9733 1 Pt Pt3 1 0.5000 0.5000 0.2784 1 ]
ALEX_PBE
agm001622607
CsK2MgAs
data_[Cs1K2Mg1As1] 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 Mg 1.3100 1.5000 0.8600 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.6968] _cell_length_b [6.6968] _cell_length_c [5.3474] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsK2MgAs] _chemical_formula_sum '[Cs1 K2 Mg1 As1]' _cell_volume [239.8169] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.5000 0.5000 0.5000 1 K K1 2 0.0000 0.5000 0.0000 1 Mg Mg2 1 0.0000 0.0000 0.5000 1 As As3 1 0.0000 0.0000 0.0000 1 ]
OQMD
1575472
Tl2InGeBr6
data_[Tl8In4Ge4Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 Ge 2.0100 1.2500 0.7700 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.1890] _cell_length_b [11.1890] _cell_length_c [11.1890] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Tl2InGeBr6] _chemical_formula_sum '[Tl8 In4 Ge4 Br24]' _cell_volume [1400.7975] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 8 0.2500 0.2500 0.2500 1 In In1 4 0.0000 0.0000 0.5000 1 Ge Ge2 4 0.0000 0.0000 0.0000 1 Br Br3 24 0.0000 0.0000 0.2462 1 ]
ALEX_SCAN
agm002249080
Ca5Al5Tl
data_[Ca5Al5Tl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [5.5436] _cell_length_b [5.5436] _cell_length_c [10.2654] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [Ca5Al5Tl] _chemical_formula_sum '[Ca5 Al5 Tl1]' _cell_volume [273.2028] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.3333 0.6667 0.8094 1 Ca Ca1 2 0.6667 0.3333 0.6731 1 Ca Ca2 1 0.0000 0.0000 0.0000 1 Al Al3 3 0.1708 0.3416 0.5000 1 Al Al4 2 0.0000 0.0000 0.2917 1 Tl Tl5 1 0.6667 0.3333 0.0000 1 ]
ALEX_SCAN
agm004037251
MnAsIr2
data_[Mn3As3Ir6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 As 2.1800 1.1500 0.6600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.8290] _cell_length_b [2.8290] _cell_length_c [24.6143] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [MnAsIr2] _chemical_formula_sum '[Mn3 As3 Ir6]' _cell_volume [170.6072] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 3 -0.0000 -0.0000 0.5000 1 As As1 3 0.0000 0.0000 0.0000 1 Ir Ir2 6 0.0000 0.0000 0.2489 1 ]
ALEX_PBE
agm004363935
ScCr2Mo
data_[Sc1Cr2Mo1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Cr 1.6600 1.4000 0.9400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [2.7558] _cell_length_b [4.1866] _cell_length_c [5.2301] _cell_angle_alpha [90.0000] _cell_angle_beta [100.7226] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [ScCr2Mo] _chemical_formula_sum '[Sc1 Cr2 Mo1]' _cell_volume [59.2879] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.2506 0.5000 0.7608 1 Cr Cr1 1 0.7537 0.5000 0.2440 1 Cr Cr2 1 0.9764 0.0000 0.0192 1 Mo Mo3 1 0.5193 0.0000 0.4760 1 ]
ALEX_PBE
agm005519950
Mn3Os5
data_[Mn12Os20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [4.6558] _cell_length_b [12.8844] _cell_length_c [7.5168] _cell_angle_alpha [90.0000] _cell_angle_beta [104.3198] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Mn3Os5] _chemical_formula_sum '[Mn12 Os20]' _cell_volume [436.9052] _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 0.2362 0.0000 1 Mn Mn1 4 0.0000 0.3316 0.5000 1 Mn Mn2 4 0.1655 0.0000 0.8703 1 Os Os3 8 0.0943 0.1792 0.7014 1 Os Os4 8 0.1388 0.3938 0.8340 1 Os Os5 4 0.2219 0.0000 0.4421 1 ]
ALEX_PBE
agm003404238
Zr2Si2Os
data_[Zr4Si4Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Si 1.9000 1.1000 0.5400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.8847] _cell_length_b [5.2664] _cell_length_c [8.2682] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Zr2Si2Os] _chemical_formula_sum '[Zr4 Si4 Os2]' _cell_volume [169.1553] _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 0.2066 1 Si Si1 4 0.0000 0.2281 0.5000 1 Os Os2 2 0.0000 0.0000 0.0000 1 ]
OQMD
864959
BaGdTc
data_[Ba4Gd4Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Gd 1.2000 1.8000 1.0750 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9859] _cell_length_b [6.9859] _cell_length_c [6.9859] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaGdTc] _chemical_formula_sum '[Ba4 Gd4 Tc4]' _cell_volume [340.9344] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.0000 1 Gd Gd1 4 0.2500 0.2500 0.7500 1 Tc Tc2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004646927
K3Sm(BiTe3)2
data_[K6Sm2Bi4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sm 1.1700 1.8500 1.2290 Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.9590] _cell_length_b [13.7841] _cell_length_c [8.6933] _cell_angle_alpha [90.0000] _cell_angle_beta [107.7726] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K3Sm(BiTe3)2] _chemical_formula_sum '[K6 Sm2 Bi4 Te12]' _cell_volume [908.2110] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.1686 0.5000 1 K K1 2 0.0000 0.5000 0.5000 1 Sm Sm2 2 0.0000 0.0000 0.0000 1 Bi Bi3 4 0.0000 0.3336 0.0000 1 Te Te4 8 0.2370 0.1668 0.2109 1 Te Te5 4 0.2372 0.5000 0.2118 1 ]
ALEX_PBE
agm005109563
UCdRh2
data_[U3Cd3Rh6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Cd 1.6900 1.5500 1.0900 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.6199] _cell_length_b [3.6199] _cell_length_c [21.3796] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [UCdRh2] _chemical_formula_sum '[U3 Cd3 Rh6]' _cell_volume [242.6199] _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 [ U U0 3 0.0000 0.0000 0.3329 1 Cd Cd1 3 0.0000 0.0000 0.5008 1 Rh Rh2 3 0.0000 0.0000 0.7425 1 Rh Rh3 3 0.0000 0.0000 0.9238 1 ]
ALEX_PBE
agm003369274
Pm5(Y6Tm)2
data_[Pm10Y24Tm4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.6069] _cell_length_b [9.3630] _cell_length_c [8.6825] _cell_angle_alpha [90.0000] _cell_angle_beta [91.9580] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm5(Y6Tm)2] _chemical_formula_sum '[Pm10 Y24 Tm4]' _cell_volume [1268.0136] _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 [ Pm Pm0 4 0.2054 0.5000 0.0199 1 Pm Pm1 4 0.2303 0.0000 0.5710 1 Pm Pm2 2 0.0000 0.0000 0.5000 1 Y Y3 8 0.1291 0.3093 0.6693 1 Y Y4 8 0.1478 0.1793 0.2373 1 Y Y5 4 0.0570 0.5000 0.3339 1 Y Y6 4 0.0741 0.0000 0.8746 1 Tm Tm7 4 0.0000 0.3280 0.0000 1 ]
JARVIS-DFT
JVASP-71796
Hf(BeSb)2
data_[Hf2Be4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Be 1.5700 1.0500 0.5900 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.6885] _cell_length_b [3.6885] _cell_length_c [13.7102] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Hf(BeSb)2] _chemical_formula_sum '[Hf2 Be4 Sb4]' _cell_volume [186.5244] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 2 0.0000 0.0000 0.0000 1 Be Be1 4 0.0000 0.5000 0.2500 1 Sb Sb2 4 0.0000 0.0000 0.3766 1 ]
ALEX_PBE
agm003484643
Nb6ReW2
data_[Nb12Re2W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Re 1.9000 1.3500 0.7125 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.4039] _cell_length_b [6.2946] _cell_length_c [13.3171] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Nb6ReW2] _chemical_formula_sum '[Nb12 Re2 W4]' _cell_volume [369.1581] _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 [ Nb Nb0 8 0.0000 0.2481 0.1658 1 Nb Nb1 4 0.0000 0.2517 0.5000 1 Re Re2 2 0.0000 0.0000 0.0000 1 W W3 4 0.0000 0.0000 0.3339 1 ]
OQMD
1521361
Ce6Ge2Ir
data_[Ce6Ge2Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ge 2.0100 1.2500 0.7700 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [8.2960] _cell_length_b [8.2960] _cell_length_c [4.3648] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Ce6Ge2Ir] _chemical_formula_sum '[Ce6 Ge2 Ir1]' _cell_volume [260.1526] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 3 0.0000 0.4134 0.0000 1 Ce Ce1 3 0.0000 0.7490 0.5000 1 Ge Ge2 2 0.3333 0.6667 0.5000 1 Ir Ir3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005435641
TlTcRh4
data_[Tl4Tc4Rh16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Tc 1.9000 1.3500 0.7417 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3124] _cell_length_b [7.3124] _cell_length_c [7.3124] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TlTcRh4] _chemical_formula_sum '[Tl4 Tc4 Rh16]' _cell_volume [391.0017] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.0000 0.0000 0.0000 1 Tc Tc1 4 0.2500 0.2500 0.7500 1 Rh Rh2 16 0.1248 0.1248 0.3752 1 ]
ALEX_SCAN
agm003205166
Y2Mg2Cu
data_[Y4Mg4Cu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [3.8901] _cell_length_b [4.8860] _cell_length_c [12.2736] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [Y2Mg2Cu] _chemical_formula_sum '[Y4 Mg4 Cu2]' _cell_volume [233.2806] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.0000 0.2069 1 Y Y1 2 0.0000 0.5000 0.4153 1 Mg Mg2 2 0.0000 0.0000 0.8008 1 Mg Mg3 2 0.0000 0.5000 0.0084 1 Cu Cu4 2 0.0000 0.5000 0.6385 1 ]
ALEX_PBE
agm001515220
MgIn2SbN
data_[Mg1In2Sb1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 In 1.7800 1.5500 0.9400 Sb 2.0500 1.4500 0.8300 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.7317] _cell_length_b [5.7317] _cell_length_c [5.3639] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MgIn2SbN] _chemical_formula_sum '[Mg1 In2 Sb1 N1]' _cell_volume [176.2141] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.0000 0.0000 0.5000 1 In In1 2 0.0000 0.5000 0.0000 1 Sb Sb2 1 0.0000 0.0000 0.0000 1 N N3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm006114328
Sm5HoMg6
data_[Sm10Ho2Mg12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [Cmmm] _cell_length_a [5.4245] _cell_length_b [16.2850] _cell_length_c [7.6656] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Sm5HoMg6] _chemical_formula_sum '[Sm10 Ho2 Mg12]' _cell_volume [677.1614] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.3320 0.5000 1 Sm Sm1 4 0.0000 0.3347 0.0000 1 Sm Sm2 2 0.0000 0.0000 0.5000 1 Ho Ho3 2 0.0000 0.0000 0.0000 1 Mg Mg4 8 0.0000 0.1653 0.2467 1 Mg Mg5 4 0.0000 0.5000 0.2487 1 ]
ALEX_PBE
agm002971671
Nb(CrPt)2
data_[Nb2Cr4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.3627] _cell_length_b [7.3627] _cell_length_c [2.7203] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Nb(CrPt)2] _chemical_formula_sum '[Nb2 Cr4 Pt4]' _cell_volume [147.4628] _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 [ Nb Nb0 2 0.0000 0.0000 0.0000 1 Cr Cr1 4 0.1121 0.3879 0.0000 1 Pt Pt2 4 0.1804 0.6804 0.5000 1 ]
ALEX_PBE
agm004311407
AgMo2W
data_[Ag2Mo4W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Mo 2.1600 1.4500 0.7750 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.0645] _cell_length_b [4.0645] _cell_length_c [7.8312] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [AgMo2W] _chemical_formula_sum '[Ag2 Mo4 W2]' _cell_volume [129.3707] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 2 0.0000 0.5000 0.2500 1 Mo Mo1 2 0.0000 0.0000 0.0000 1 Mo Mo2 2 0.0000 0.5000 0.7500 1 W W3 2 0.0000 0.0000 0.5000 1 ]
OQMD
853531
CuSnOs
data_[Cu4Sn4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.9169] _cell_length_b [5.9169] _cell_length_c [5.9169] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CuSnOs] _chemical_formula_sum '[Cu4 Sn4 Os4]' _cell_volume [207.1510] _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 [ Cu Cu0 4 0.0000 0.0000 0.0000 1 Sn Sn1 4 0.2500 0.2500 0.2500 1 Os Os2 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm004865888
LaDy2HoEr4
data_[La4Dy8Ho4Er16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.2716] _cell_length_b [7.1021] _cell_length_c [12.2690] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4202] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LaDy2HoEr4] _chemical_formula_sum '[La4 Dy8 Ho4 Er16]' _cell_volume [1008.4588] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.2500 0.2500 0.5000 1 Dy Dy1 4 0.2500 0.2500 0.0000 1 Dy Dy2 2 0.0000 0.5000 0.0000 1 Dy Dy3 2 0.0000 0.5000 0.5000 1 Ho Ho4 2 0.0000 0.0000 0.0000 1 Ho Ho5 2 0.0000 0.0000 0.5000 1 Er Er6 8 0.0015 0.2499 0.7525 1 Er Er7 4 0.2486 0.0000 0.2461 1 Er Er8 4 0.2488 0.5000 0.2463 1 ]
ALEX_PBE
agm002482851
BaGe3Pt
data_[Ba1Ge3Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ge 2.0100 1.2500 0.7700 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.0790] _cell_length_b [5.0790] _cell_length_c [5.0790] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BaGe3Pt] _chemical_formula_sum '[Ba1 Ge3 Pt1]' _cell_volume [131.0199] _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 Ge Ge1 3 0.0000 0.5000 0.5000 1 Pt Pt2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001836663
PaAlGa
data_[Pa2Al2Ga2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Al 1.6100 1.2500 0.6750 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.1709] _cell_length_b [3.1709] _cell_length_c [11.9045] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [PaAlGa] _chemical_formula_sum '[Pa2 Al2 Ga2]' _cell_volume [119.6964] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 2 0.0000 0.0000 0.6174 1 Al Al1 2 0.0000 0.0000 0.2984 1 Ga Ga2 2 0.0000 0.0000 0.9342 1 ]
ALEX_PBE
agm004600286
Pm2Y(HoSe2)3
data_[Pm4Y2Ho6Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.9444] _cell_length_b [4.0843] _cell_length_c [8.2764] _cell_angle_alpha [90.0000] _cell_angle_beta [104.0406] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm2Y(HoSe2)3] _chemical_formula_sum '[Pm4 Y2 Ho6 Se12]' _cell_volume [588.4623] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.1682 0.0000 0.3358 1 Y Y1 2 0.0000 0.5000 0.0000 1 Ho Ho2 4 0.1691 0.0000 0.8330 1 Ho Ho3 2 0.0000 0.5000 0.5000 1 Se Se4 4 0.0033 0.0000 0.7498 1 Se Se5 4 0.1630 0.5000 0.5906 1 Se Se6 4 0.1661 0.5000 0.0740 1 ]
ALEX_PBE
agm003856109
Au2SeBr
data_[Au6Se3Br3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.0265] _cell_length_b [4.0265] _cell_length_c [21.6084] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Au2SeBr] _chemical_formula_sum '[Au6 Se3 Br3]' _cell_volume [303.4010] _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 [ Au Au0 3 0.0000 0.0000 0.7405 1 Au Au1 3 0.0000 0.0000 0.9998 1 Se Se2 3 0.0000 0.0000 0.2839 1 Br Br3 3 0.0000 0.0000 0.4752 1 ]
ALEX_PBE
agm004729123
Cs4La3BiS8
data_[Cs12La9Bi3S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 La 1.1000 1.9500 1.1720 Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.6341] _cell_length_b [8.6341] _cell_length_c [24.2318] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Cs4La3BiS8] _chemical_formula_sum '[Cs12 La9 Bi3 S24]' _cell_volume [1564.4031] _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 9 0.0000 0.5000 0.5000 1 Cs Cs1 3 -0.0000 -0.0000 0.5000 1 La La2 9 0.0000 0.5000 0.0000 1 Bi Bi3 3 -0.0000 -0.0000 0.0000 1 S S4 18 0.0037 0.5019 0.7292 1 S S5 6 0.0000 0.0000 0.2712 1 ]
OQMD
508923
Eu2FeRh
data_[Eu8Fe4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Fe 1.8300 1.4000 0.8525 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9733] _cell_length_b [6.9733] _cell_length_c [6.9733] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Eu2FeRh] _chemical_formula_sum '[Eu8 Fe4 Rh4]' _cell_volume [339.0866] _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 8 0.2500 0.2500 0.2500 1 Fe Fe1 4 0.0000 0.0000 0.5000 1 Rh Rh2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004318218
ReAg2Hg
data_[Re2Ag4Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [2.9149] _cell_length_b [4.8567] _cell_length_c [10.1066] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [ReAg2Hg] _chemical_formula_sum '[Re2 Ag4 Hg2]' _cell_volume [143.0793] _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 0.2425 1 Ag Ag1 2 0.0000 0.0000 0.7581 1 Ag Ag2 2 0.0000 0.5000 0.0022 1 Hg Hg3 2 0.0000 0.5000 0.4972 1 ]
OQMD
532536
UTa2Mo
data_[U4Ta8Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Ta 1.5000 1.4500 0.8200 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.6336] _cell_length_b [6.6336] _cell_length_c [6.6336] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [UTa2Mo] _chemical_formula_sum '[U4 Ta8 Mo4]' _cell_volume [291.9135] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 4 0.0000 0.0000 0.0000 1 Ta Ta1 8 0.2500 0.2500 0.2500 1 Mo Mo2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005919603
Pm5SnAu2
data_[Pm20Sn4Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sn 1.9600 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [8.2763] _cell_length_b [8.2763] _cell_length_c [13.4739] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Pm5SnAu2] _chemical_formula_sum '[Pm20 Sn4 Au8]' _cell_volume [922.9188] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 16 0.1573 0.3427 0.3554 1 Pm Pm1 4 0.0000 0.0000 0.0000 1 Sn Sn2 4 0.0000 0.0000 0.2500 1 Au Au3 8 0.1341 0.3659 0.0000 1 ]
ALEX_PBE
agm003784855
MgZnRe2
data_[Mg2Zn2Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.9419] _cell_length_b [2.7683] _cell_length_c [5.0258] _cell_angle_alpha [90.0000] _cell_angle_beta [96.3532] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [MgZnRe2] _chemical_formula_sum '[Mg2 Zn2 Re4]' _cell_volume [123.6458] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.2510 0.5000 0.2704 1 Zn Zn1 2 0.0058 0.5000 0.4854 1 Re Re2 2 0.2474 0.0000 0.7743 1 Re Re3 2 0.4958 0.5000 0.9698 1 ]
ALEX_PBE
agm003421164
Ho3TlHg2
data_[Ho3Tl1Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7235] _cell_length_b [3.7235] _cell_length_c [11.2404] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ho3TlHg2] _chemical_formula_sum '[Ho3 Tl1 Hg2]' _cell_volume [155.8407] _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 2 0.0000 0.0000 0.3249 1 Ho Ho1 1 0.0000 0.0000 0.0000 1 Tl Tl2 1 0.5000 0.5000 0.5000 1 Hg Hg3 2 0.5000 0.5000 0.1612 1 ]
ALEX_PBE
agm002223705
ZrTcN3
data_[Zr2Tc2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Tc 1.9000 1.3500 0.7417 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [5.4504] _cell_length_b [3.1031] _cell_length_c [7.2356] _cell_angle_alpha [90.0000] _cell_angle_beta [98.1577] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [ZrTcN3] _chemical_formula_sum '[Zr2 Tc2 N6]' _cell_volume [121.1395] _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 2 0.2832 0.0000 0.1333 1 Tc Tc1 2 0.1867 0.5000 0.7703 1 N N2 2 0.1979 0.5000 0.3595 1 N N3 2 0.2514 0.5000 0.5318 1 N N4 1 0.0000 0.5000 0.0000 1 N N5 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm002951527
Zn(AgHg)2
data_[Zn2Ag4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8972] _cell_length_b [3.8972] _cell_length_c [14.5689] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Zn(AgHg)2] _chemical_formula_sum '[Zn2 Ag4 Hg4]' _cell_volume [221.2724] _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 [ Zn Zn0 2 0.0000 0.0000 0.0000 1 Ag Ag1 4 0.0000 0.5000 0.2500 1 Hg Hg2 4 0.0000 0.0000 0.4023 1 ]
ALEX_PBE
agm005940379
AcSm5Dy3
data_[Ac4Sm20Dy12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [15.3365] _cell_length_b [10.0470] _cell_length_c [9.1238] _cell_angle_alpha [90.0000] _cell_angle_beta [119.3640] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [AcSm5Dy3] _chemical_formula_sum '[Ac4 Sm20 Dy12]' _cell_volume [1225.2303] _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 0.0936 0.7500 1 Sm Sm1 8 0.1674 0.1018 0.5763 1 Sm Sm2 8 0.1745 0.4268 0.5978 1 Sm Sm3 4 0.0000 0.4356 0.7500 1 Dy Dy4 8 0.0838 0.7455 0.6658 1 Dy Dy5 4 0.2500 0.2500 0.0000 1 ]
ALEX_PBE
agm004255328
BaZn2Co
data_[Ba2Zn4Co2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zn 1.6500 1.3500 0.8800 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.9609] _cell_length_b [5.7858] _cell_length_c [8.3728] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [BaZn2Co] _chemical_formula_sum '[Ba2 Zn4 Co2]' _cell_volume [191.8809] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.5000 1 Zn Zn1 4 0.0000 0.5000 0.3261 1 Co Co2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003669421
Nd7DyAl4
data_[Nd14Dy2Al8] 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 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.1356] _cell_length_b [5.6667] _cell_length_c [10.7264] _cell_angle_alpha [90.0000] _cell_angle_beta [124.2844] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd7DyAl4] _chemical_formula_sum '[Nd14 Dy2 Al8]' _cell_volume [709.9294] _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 0.0657 0.0000 0.3866 1 Nd Nd1 4 0.2054 0.5000 0.6478 1 Nd Nd2 4 0.2060 0.0000 0.8802 1 Nd Nd3 2 0.0000 0.5000 0.0000 1 Dy Dy4 2 0.0000 0.0000 0.0000 1 Al Al5 4 0.0517 0.5000 0.7596 1 Al Al6 4 0.1745 0.5000 0.3310 1 ]
OQMD
530057
YbCrNi2
data_[Yb4Cr4Ni8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Cr 1.6600 1.4000 0.9400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.1740] _cell_length_b [6.1740] _cell_length_c [6.1740] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [YbCrNi2] _chemical_formula_sum '[Yb4 Cr4 Ni8]' _cell_volume [235.3395] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 4 0.0000 0.0000 0.0000 1 Cr Cr1 4 0.0000 0.0000 0.5000 1 Ni Ni2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004852065
ZnHg2GeO4
data_[Zn2Hg4Ge2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Hg 2.0000 1.5000 1.2450 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [6.3254] _cell_length_b [7.4277] _cell_length_c [5.3222] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [ZnHg2GeO4] _chemical_formula_sum '[Zn2 Hg4 Ge2 O8]' _cell_volume [250.0528] _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 [ Zn Zn0 2 0.0000 0.5997 0.5014 1 Hg Hg1 4 0.2164 0.8644 0.0203 1 Ge Ge2 2 0.0000 0.3521 0.9984 1 O O3 4 0.2444 0.2482 0.0864 1 O O4 2 0.0000 0.3473 0.6563 1 O O5 2 0.0000 0.5696 0.1307 1 ]
ALEX_SCAN
agm003996310
KCdNi2
data_[K2Cd2Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cd 1.6900 1.5500 1.0900 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.0192] _cell_length_b [4.0192] _cell_length_c [8.5658] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [KCdNi2] _chemical_formula_sum '[K2 Cd2 Ni4]' _cell_volume [138.3729] _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 0.5000 0.2500 1 Cd Cd1 2 0.0000 0.0000 0.0000 1 Ni Ni2 2 0.0000 0.0000 0.5000 1 Ni Ni3 2 0.0000 0.5000 0.7500 1 ]
OQMD
1427951
ThTi3C
data_[Th1Ti3C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Ti 1.5400 1.4000 0.8517 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.3846] _cell_length_b [4.3846] _cell_length_c [4.3846] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ThTi3C] _chemical_formula_sum '[Th1 Ti3 C1]' _cell_volume [84.2917] _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 [ Th Th0 1 0.5000 0.5000 0.5000 1 Ti Ti1 3 0.0000 0.0000 0.5000 1 C C2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005677667
Fe2Ir4Ru5
data_[Fe2Ir4Ru5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ir 2.2000 1.3500 0.7650 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.6359] _cell_length_b [2.6907] _cell_length_c [8.6400] _cell_angle_alpha [90.0000] _cell_angle_beta [95.4193] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Fe2Ir4Ru5] _chemical_formula_sum '[Fe2 Ir4 Ru5]' _cell_volume [153.5796] _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 [ Fe Fe0 2 0.4453 0.0000 0.8686 1 Ru Ru1 2 0.0634 0.0000 0.7998 1 Ir Ir2 2 0.2161 0.5000 0.0582 1 Ru Ru3 2 0.3147 0.0000 0.3411 1 Ir Ir4 2 0.3295 0.5000 0.6191 1 Ru Ru5 1 0.0000 0.0000 0.5000 1 ]
MP
mp-1009826
TaCo
data_[Ta1Co1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.0684] _cell_length_b [3.0684] _cell_length_c [3.0684] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TaCo] _chemical_formula_sum '[Ta1 Co1]' _cell_volume [28.8892] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.0000 0.0000 0.0000 1 Co Co1 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm002504861
KTcAu3
data_[K1Tc1Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tc 1.9000 1.3500 0.7417 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.1778] _cell_length_b [5.1778] _cell_length_c [5.1778] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [KTcAu3] _chemical_formula_sum '[K1 Tc1 Au3]' _cell_volume [138.8180] _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 0.5000 1 Tc Tc1 1 0.0000 0.0000 0.0000 1 Au Au2 3 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm003007491
Hf2TiP2
data_[Hf4Ti2P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ti 1.5400 1.4000 0.8517 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.6410] _cell_length_b [6.6410] _cell_length_c [3.5721] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Hf2TiP2] _chemical_formula_sum '[Hf4 Ti2 P4]' _cell_volume [157.5411] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.1655 0.6655 0.5000 1 Ti Ti1 2 0.0000 0.0000 0.0000 1 P P2 4 0.1381 0.3619 0.0000 1 ]
QE_TB
JQE-839349
BaY2
data_[Ba1Y2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [2.7276] _cell_length_b [4.6418] _cell_length_c [5.1841] _cell_angle_alpha [78.8236] _cell_angle_beta [81.3238] _cell_angle_gamma [79.7803] _symmetry_Int_Tables_number [1] _chemical_formula_structural [BaY2] _chemical_formula_sum '[Ba1 Y2]' _cell_volume [62.9065] _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 0.0931 0.0759 0.9531 1 Y Y1 1 0.4288 0.7252 0.6436 1 Y Y2 1 0.6989 0.3995 0.2598 1 ]
OQMD
520649
Ga2AsRu
data_[Ga8As4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 As 2.1800 1.1500 0.6600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3431] _cell_length_b [6.3431] _cell_length_c [6.3431] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ga2AsRu] _chemical_formula_sum '[Ga8 As4 Ru4]' _cell_volume [255.2134] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 8 0.2500 0.2500 0.2500 1 As As1 4 0.0000 0.0000 0.5000 1 Ru Ru2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005715883
AcZnIn2
data_[Ac8Zn8In16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.8406] _cell_length_b [18.0487] _cell_length_c [9.9064] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [AcZnIn2] _chemical_formula_sum '[Ac8 Zn8 In16]' _cell_volume [865.4794] _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 [ Ac Ac0 4 0.0000 0.3025 0.2500 1 Ac Ac1 4 0.0000 0.5000 0.0000 1 Zn Zn2 8 0.0000 0.1469 0.5239 1 In In3 8 0.0000 0.3084 0.5963 1 In In4 4 0.0000 0.0586 0.7500 1 In In5 4 0.0000 0.0992 0.2500 1 ]
ALEX_PBE
agm003766709
NiPdI6
data_[Ni2Pd2I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Pd 2.2000 1.4000 0.8462 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.1604] _cell_length_b [11.7236] _cell_length_c [7.1671] _cell_angle_alpha [90.0000] _cell_angle_beta [114.4466] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [NiPdI6] _chemical_formula_sum '[Ni2 Pd2 I12]' _cell_volume [547.7069] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 2 0.0000 0.5000 0.5000 1 Pd Pd1 2 0.0000 0.0000 0.0000 1 I I2 8 0.2269 0.3486 0.7304 1 I I3 4 0.2271 0.0000 0.7698 1 ]
ALEX_PBE
agm004479684
KRb2HfI6
data_[K4Rb8Hf4I24] 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 Hf 1.3000 1.5500 0.8500 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [12.4735] _cell_length_b [12.4735] _cell_length_c [12.4735] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [KRb2HfI6] _chemical_formula_sum '[K4 Rb8 Hf4 I24]' _cell_volume [1940.7381] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.2500 0.2500 0.2500 1 K K1 4 0.0000 0.0000 0.0000 1 Hf Hf2 4 0.0000 0.0000 0.5000 1 I I3 24 0.0000 0.0000 0.2686 1 ]
ALEX_PBE
agm005166855
Pm2PrTm5Th
data_[Pm8Pr4Tm20Th4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 Tm 1.2500 1.7500 1.0950 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [8.6692] _cell_length_b [8.6692] _cell_length_c [15.3401] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Pm2PrTm5Th] _chemical_formula_sum '[Pm8 Pr4 Tm20 Th4]' _cell_volume [1152.8794] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 8 0.1158 0.3842 0.0000 1 Pr Pr1 4 0.0000 0.5000 0.2500 1 Tm Tm2 16 0.2123 0.2877 0.3620 1 Tm Tm3 4 0.0000 0.0000 0.0000 1 Th Th4 4 0.0000 0.0000 0.2500 1 ]
OQMD
484863
EuGeSb2
data_[Eu4Ge4Sb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Ge 2.0100 1.2500 0.7700 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.5687] _cell_length_b [7.5687] _cell_length_c [7.5687] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [EuGeSb2] _chemical_formula_sum '[Eu4 Ge4 Sb8]' _cell_volume [433.5678] _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 Ge Ge1 4 0.0000 0.0000 0.0000 1 Sb Sb2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm006138300
Er5ThRh6
data_[Er10Th2Rh12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Th 1.3000 1.8000 1.0800 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.8000] _cell_length_b [14.3946] _cell_length_c [7.0116] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Er5ThRh6] _chemical_formula_sum '[Er10 Th2 Rh12]' _cell_volume [484.4572] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.3289 0.0000 1 Er Er1 4 0.0000 0.3323 0.5000 1 Er Er2 2 0.0000 0.0000 0.5000 1 Th Th3 2 0.0000 0.0000 0.0000 1 Rh Rh4 8 0.0000 0.1651 0.2511 1 Rh Rh5 4 0.0000 0.5000 0.2500 1 ]
OQMD
551308
ZnTc2Ni
data_[Zn4Tc8Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Tc 1.9000 1.3500 0.7417 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.9623] _cell_length_b [5.9623] _cell_length_c [5.9623] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ZnTc2Ni] _chemical_formula_sum '[Zn4 Tc8 Ni4]' _cell_volume [211.9488] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.0000 0.0000 0.0000 1 Tc Tc1 8 0.2500 0.2500 0.2500 1 Ni Ni2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002446133
CdRuCl3
data_[Cd1Ru1Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ru 2.2000 1.3000 0.6610 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.1570] _cell_length_b [5.1570] _cell_length_c [5.1570] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CdRuCl3] _chemical_formula_sum '[Cd1 Ru1 Cl3]' _cell_volume [137.1523] _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 [ Cd Cd0 1 0.0000 0.0000 0.0000 1 Ru Ru1 1 0.5000 0.5000 0.5000 1 Cl Cl2 3 0.0000 0.0000 0.5000 1 ]
OQMD
1752688
KNaSmReO5
data_[K2Na2Sm2Re2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 Sm 1.1700 1.8500 1.2290 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [5.6886] _cell_length_b [5.6886] _cell_length_c [8.1085] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [KNaSmReO5] _chemical_formula_sum '[K2 Na2 Sm2 Re2 O10]' _cell_volume [262.3889] _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 0.0000 1 Na Na1 2 0.0000 0.5000 0.7595 1 Sm Sm2 2 0.0000 0.0000 0.5000 1 Re Re3 2 0.0000 0.5000 0.2608 1 O O4 8 0.2335 0.2665 0.3283 1 O O5 2 0.0000 0.5000 0.0335 1 ]
OQMD
517688
SmNp2Mn
data_[Sm4Np8Mn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Np 1.3600 1.7500 1.0000 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7728] _cell_length_b [6.7728] _cell_length_c [6.7728] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SmNp2Mn] _chemical_formula_sum '[Sm4 Np8 Mn4]' _cell_volume [310.6775] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.0000 0.0000 1 Np Np1 8 0.2500 0.2500 0.2500 1 Mn Mn2 4 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm003975196
BeCuIr
data_[Be4Cu4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Cu 1.9000 1.3500 0.8200 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.2236] _cell_length_b [5.2236] _cell_length_c [5.2236] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BeCuIr] _chemical_formula_sum '[Be4 Cu4 Ir4]' _cell_volume [142.5289] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.2500 0.2500 0.2500 1 Cu Cu1 4 0.0000 0.0000 0.0000 1 Ir Ir2 4 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002494908
HgH3Se
data_[Hg1H3Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 H 2.2000 0.2500 0.0000 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.8436] _cell_length_b [3.8436] _cell_length_c [3.8436] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [HgH3Se] _chemical_formula_sum '[Hg1 H3 Se1]' _cell_volume [56.7818] _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 [ Hg Hg0 1 0.0000 0.0000 0.0000 1 H H1 3 0.0000 0.0000 0.5000 1 Se Se2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004902073
SmTl2IrO8
data_[Sm1Tl2Ir1O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Tl 1.6200 1.9000 1.3325 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.0838] _cell_length_b [5.1257] _cell_length_c [6.8043] _cell_angle_alpha [91.0173] _cell_angle_beta [91.1954] _cell_angle_gamma [91.0786] _symmetry_Int_Tables_number [2] _chemical_formula_structural [SmTl2IrO8] _chemical_formula_sum '[Sm1 Tl2 Ir1 O8]' _cell_volume [177.2096] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 1 0.0000 0.0000 0.5000 1 Tl Tl1 2 0.4861 0.4884 0.2476 1 Ir Ir2 1 0.0000 0.0000 0.0000 1 O O3 2 0.1859 0.8286 0.7937 1 O O4 2 0.1961 0.8388 0.2081 1 O O5 2 0.2586 0.2875 0.9980 1 O O6 2 0.2927 0.3273 0.5103 1 ]
ALEX_SCAN
agm002407813
Sn3BRh
data_[Sn3B1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 B 2.0400 0.8500 0.4100 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5975] _cell_length_b [4.5975] _cell_length_c [4.5975] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Sn3BRh] _chemical_formula_sum '[Sn3 B1 Rh1]' _cell_volume [97.1775] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 3 0.0000 0.0000 0.5000 1 B B1 1 0.0000 0.0000 0.0000 1 Rh Rh2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001840531
ErLuPd
data_[Er2Lu2Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Lu 1.2700 1.7500 1.0010 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.4867] _cell_length_b [3.4867] _cell_length_c [12.0468] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [ErLuPd] _chemical_formula_sum '[Er2 Lu2 Pd2]' _cell_volume [146.4518] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 2 0.0000 0.0000 0.0265 1 Lu Lu1 2 0.0000 0.0000 0.3038 1 Pd Pd2 2 0.0000 0.0000 0.6697 1 ]
ALEX_PBE
agm006036660
Cs4FeO4
data_[Cs8Fe2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/nmc] _cell_length_a [8.5842] _cell_length_b [8.5842] _cell_length_c [6.0756] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [137] _chemical_formula_structural [Cs4FeO4] _chemical_formula_sum '[Cs8 Fe2 O8]' _cell_volume [447.7014] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 8 0.0000 0.2815 0.6383 1 Fe Fe1 2 0.0000 0.0000 0.0000 1 O O2 8 0.0000 0.1861 0.1539 1 ]
ALEX_PBE
agm001284244
PaNiGePt
data_[Pa4Ni4Ge4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5245] _cell_length_b [6.5245] _cell_length_c [6.5245] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PaNiGePt] _chemical_formula_sum '[Pa4 Ni4 Ge4 Pt4]' _cell_volume [277.7364] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 4 0.2500 0.2500 0.2500 1 Ni Ni1 4 0.0000 0.0000 0.0000 1 Ge Ge2 4 0.0000 0.0000 0.5000 1 Pt Pt3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm006080778
Tb12SnPd5
data_[Tb24Sn2Pd10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.5259] _cell_length_b [9.7414] _cell_length_c [10.3299] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Tb12SnPd5] _chemical_formula_sum '[Tb24 Sn2 Pd10]' _cell_volume [958.5706] _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 8 0.0000 0.1901 0.2249 1 Tb Tb1 8 0.2002 0.5000 0.1746 1 Tb Tb2 8 0.2127 0.3198 0.5000 1 Sn Sn3 2 0.0000 0.0000 0.5000 1 Pd Pd4 4 0.0000 0.3501 0.0000 1 Pd Pd5 4 0.0000 0.5000 0.3668 1 Pd Pd6 2 0.0000 0.0000 0.0000 1 ]
OQMD
1026504
PmMnNO
data_[Pm2Mn2N2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Mn 1.5500 1.4000 0.6483 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 [3.8780] _cell_length_b [3.8780] _cell_length_c [7.8944] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [PmMnNO] _chemical_formula_sum '[Pm2 Mn2 N2 O2]' _cell_volume [118.7200] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.5000 0.8474 1 Mn Mn1 2 0.0000 0.0000 0.5000 1 N N2 2 0.0000 0.5000 0.3684 1 O O3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004678225
Ac3Ga2CuPd9
data_[Ac3Ga2Cu1Pd9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [7.3994] _cell_length_b [7.3994] _cell_length_c [6.9057] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Ac3Ga2CuPd9] _chemical_formula_sum '[Ac3 Ga2 Cu1 Pd9]' _cell_volume [327.4351] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.3333 0.6667 0.6628 1 Ac Ac1 1 0.0000 0.0000 0.0000 1 Ga Ga2 2 0.3333 0.6667 0.1683 1 Cu Cu3 1 0.0000 0.0000 0.5000 1 Pd Pd4 6 0.1669 0.3338 0.3322 1 Pd Pd5 3 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004810103
Ac4GeOsBr2
data_[Ac4Ge1Os1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ge 2.0100 1.2500 0.7700 Os 2.2000 1.3000 0.6730 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.9081] _cell_length_b [4.4396] _cell_length_c [8.3695] _cell_angle_alpha [90.0000] _cell_angle_beta [106.7280] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Ac4GeOsBr2] _chemical_formula_sum '[Ac4 Ge1 Os1 Br2]' _cell_volume [281.4049] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.2562 0.5000 0.1984 1 Ac Ac1 2 0.2813 0.0000 0.8001 1 Ge Ge2 1 0.0000 0.0000 0.0000 1 Os Os3 1 0.5000 0.5000 0.0000 1 Br Br4 1 0.0000 0.5000 0.5000 1 Br Br5 1 0.5000 0.0000 0.5000 1 ]
ALEX_PBE
agm003743716
Sc4GeP
data_[Sc8Ge2P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ge 2.0100 1.2500 0.7700 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.4685] _cell_length_b [6.4290] _cell_length_c [6.4097] _cell_angle_alpha [90.0000] _cell_angle_beta [92.7044] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Sc4GeP] _chemical_formula_sum '[Sc8 Ge2 P2]' _cell_volume [266.2598] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.1647 0.1549 0.8600 1 Sc Sc1 4 0.3468 0.6618 0.8249 1 Ge Ge2 2 0.0000 0.0000 0.5000 1 P P3 2 0.5000 0.0000 0.0000 1 ]
ALEX_PBE
agm004632475
Tb6PmNd2Y3
data_[Tb12Pm2Nd4Y6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.2247] _cell_length_b [10.7772] _cell_length_c [11.9006] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb6PmNd2Y3] _chemical_formula_sum '[Tb12 Pm2 Nd4 Y6]' _cell_volume [786.2143] _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 8 0.2490 0.3334 0.7475 1 Tb Tb1 4 0.2487 0.0000 0.7474 1 Pm Pm2 2 0.0000 0.0000 0.0000 1 Nd Nd3 4 0.0000 0.3334 0.0000 1 Y Y4 4 0.0000 0.1666 0.5000 1 Y Y5 2 0.0000 0.5000 0.5000 1 ]
QE_TB
JQE-729262
Re2I
data_[Re4I2] 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 [Cm] _cell_length_a [6.9378] _cell_length_b [4.2534] _cell_length_c [4.8054] _cell_angle_alpha [90.0000] _cell_angle_beta [115.4966] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Re2I] _chemical_formula_sum '[Re4 I2]' _cell_volume [127.9935] _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 0.0126 0.5000 0.5572 1 Re Re1 2 0.2726 0.5000 0.3481 1 I I2 2 0.0026 0.0000 0.9784 1 ]
OQMD
1628676
ScTiAl2(CuPt)2
data_[Sc1Ti1Al2Cu2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ti 1.5400 1.4000 0.8517 Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.3967] _cell_length_b [4.3967] _cell_length_c [6.2308] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [ScTiAl2(CuPt)2] _chemical_formula_sum '[Sc1 Ti1 Al2 Cu2 Pt2]' _cell_volume [120.4464] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.5000 1 Ti Ti1 1 0.5000 0.5000 0.0000 1 Al Al2 1 0.0000 0.0000 0.0000 1 Al Al3 1 0.5000 0.5000 0.5000 1 Cu Cu4 2 0.0000 0.5000 0.2374 1 Pt Pt5 2 0.0000 0.5000 0.7646 1 ]
OQMD
1030308
TmPuAsO
data_[Tm2Pu2As2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Pu 1.2800 1.7500 0.9675 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.1635] _cell_length_b [4.1635] _cell_length_c [9.4749] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [TmPuAsO] _chemical_formula_sum '[Tm2 Pu2 As2 O2]' _cell_volume [164.2471] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 2 0.0000 0.5000 0.9045 1 Pu Pu1 2 0.0000 0.0000 0.5000 1 As As2 2 0.0000 0.5000 0.2730 1 O O3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004570804
Cs2Cu2MoO6
data_[Cs6Cu6Mo3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cu 1.9000 1.3500 0.8200 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.9350] _cell_length_b [5.9350] _cell_length_c [18.8670] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Cs2Cu2MoO6] _chemical_formula_sum '[Cs6 Cu6 Mo3 O18]' _cell_volume [575.5460] _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 0.2137 1 Cu Cu1 6 0.0000 0.0000 0.3931 1 Mo Mo2 3 0.0000 0.0000 0.0000 1 O O3 18 0.0270 0.5135 0.7283 1 ]
ALEX_PBE
agm002748042
VTeBr2
data_[V4Te4Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Te 2.1000 1.4000 1.2933 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.3120] _cell_length_b [7.3120] _cell_length_c [7.3120] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [VTeBr2] _chemical_formula_sum '[V4 Te4 Br8]' _cell_volume [390.9318] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 4 0.0000 0.0000 0.5000 1 Te Te1 4 0.0000 0.0000 0.0000 1 Br Br2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm002847450
Li2YS
data_[Li8Y4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.0488] _cell_length_b [8.0488] _cell_length_c [5.3677] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Li2YS] _chemical_formula_sum '[Li8 Y4 S4]' _cell_volume [347.7354] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.1616 0.2500 0.6250 1 Y Y1 4 0.0000 0.0000 0.0000 1 S S2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005942506
Tb2HoTh5
data_[Tb2Ho1Th5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ho 1.2300 1.7500 1.0410 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [7.3275] _cell_length_b [7.3275] _cell_length_c [5.5390] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tb2HoTh5] _chemical_formula_sum '[Tb2 Ho1 Th5]' _cell_volume [297.4075] _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 0.0000 0.5000 0.5000 1 Ho Ho1 1 0.0000 0.0000 0.0000 1 Th Th2 4 0.2863 0.2863 0.0000 1 Th Th3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001833993
ErAlCu
data_[Er2Al2Cu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.1867] _cell_length_b [3.1867] _cell_length_c [10.9457] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [ErAlCu] _chemical_formula_sum '[Er2 Al2 Cu2]' _cell_volume [111.1570] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 2 0.0000 0.0000 0.9434 1 Al Al1 2 0.0000 0.0000 0.6439 1 Cu Cu2 2 0.0000 0.0000 0.2627 1 ]
ALEX_PBE
agm003932945
Y2AgW
data_[Y2Ag1W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ag 1.9300 1.6000 1.0867 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.1102] _cell_length_b [3.1102] _cell_length_c [9.4900] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Y2AgW] _chemical_formula_sum '[Y2 Ag1 W1]' _cell_volume [91.7998] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.9577 1 Y Y1 1 0.5000 0.5000 0.2899 1 Ag Ag2 1 0.0000 0.0000 0.5260 1 W W3 1 0.5000 0.5000 0.7263 1 ]
ALEX_PBE
agm006012430
Tb(FeAs3)4
data_[Tb2Fe8As24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Fe 1.8300 1.4000 0.8525 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Im-3] _cell_length_a [8.3368] _cell_length_b [8.3368] _cell_length_c [8.3368] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [204] _chemical_formula_structural [Tb(FeAs3)4] _chemical_formula_sum '[Tb2 Fe8 As24]' _cell_volume [579.4225] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.0000 1 Fe Fe1 8 0.2500 0.2500 0.2500 1 As As2 24 0.0000 0.3413 0.1552 1 ]
ALEX_SCAN
agm002240898
PrFeSi3
data_[Pr2Fe2Si6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [4.1015] _cell_length_b [4.1015] _cell_length_c [9.6691] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [PrFeSi3] _chemical_formula_sum '[Pr2 Fe2 Si6]' _cell_volume [162.6592] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.0000 0.9988 1 Fe Fe1 2 0.0000 0.0000 0.6572 1 Si Si2 4 0.0000 0.5000 0.2535 1 Si Si3 2 0.0000 0.0000 0.4275 1 ]
ALEX_PBE
agm005798754
Mg14AlAg
data_[Mg14Al1Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.4180] _cell_length_b [6.4180] _cell_length_c [8.5006] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Mg14AlAg] _chemical_formula_sum '[Mg14 Al1 Ag1]' _cell_volume [350.1409] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 8 0.2515 0.2515 0.2377 1 Mg Mg1 2 0.0000 0.5000 0.0000 1 Mg Mg2 2 0.0000 0.5000 0.5000 1 Mg Mg3 1 0.0000 0.0000 0.5000 1 Mg Mg4 1 0.5000 0.5000 0.5000 1 Al Al5 1 0.0000 0.0000 0.0000 1 Ag Ag6 1 0.5000 0.5000 0.0000 1 ]
ALEX_SCAN
agm002336636
Pu3In3Fe2
data_[Pu3In3Fe2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 In 1.7800 1.5500 0.9400 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.6924] _cell_length_b [7.6924] _cell_length_c [3.1591] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Pu3In3Fe2] _chemical_formula_sum '[Pu3 In3 Fe2]' _cell_volume [161.8876] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 3 0.0000 0.4272 0.5000 1 In In1 3 0.0000 0.7760 0.0000 1 Fe Fe2 2 0.3333 0.6667 0.0000 1 ]
ALEX_PBE
agm005830762
Ag(SnSb)2
data_[Ag3Sn6Sb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.4488] _cell_length_b [4.4488] _cell_length_c [25.4218] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ag(SnSb)2] _chemical_formula_sum '[Ag3 Sn6 Sb6]' _cell_volume [435.7374] _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 [ Ag Ag0 3 0.0000 0.0000 0.0000 1 Sn Sn1 6 0.0000 0.0000 0.8764 1 Sb Sb2 6 0.0000 0.0000 0.3954 1 ]