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alldb_clean

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8.78k
ALEX_SCAN
agm004108078
CuAuBr2
data_[Cu2Au2Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Au 2.5400 1.3500 1.0700 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [3.7514] _cell_length_b [6.3976] _cell_length_c [7.6897] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [CuAuBr2] _chemical_formula_sum '[Cu2 Au2 Br4]' _cell_volume [184.5530] _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 [ Cu Cu0 2 0.0000 0.5000 0.4929 1 Au Au1 2 0.0000 0.0000 0.2779 1 Br Br2 2 0.0000 0.0000 0.6739 1 Br Br3 2 0.0000 0.5000 0.0554 1 ]
ALEX_PBE
agm003569007
Ac3NdTe6
data_[Ac6Nd2Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Nd 1.1400 1.8500 1.2765 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [13.1592] _cell_length_b [4.6758] _cell_length_c [13.6251] _cell_angle_alpha [90.0000] _cell_angle_beta [108.3366] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Ac3NdTe6] _chemical_formula_sum '[Ac6 Nd2 Te12]' _cell_volume [795.7863] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.1586 0.2500 0.0773 1 Ac Ac1 2 0.3153 0.7500 0.4937 1 Ac Ac2 2 0.4183 0.2500 0.8294 1 Nd Nd3 2 0.0407 0.2500 0.6865 1 Te Te4 2 0.0839 0.7500 0.8918 1 Te Te5 2 0.1045 0.2500 0.4631 1 Te Te6 2 0.1804 0.7500 0.2487 1 Te Te7 2 0.2376 0.7500 0.7113 1 Te Te8 2 0.4038 0.2500 0.0695 1 Te Te9 2 0.4836 0.2500 0.6181 1 ]
ALEX_PBE
agm001985327
PrHoBr2
data_[Pr3Ho3Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ho 1.2300 1.7500 1.0410 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6553] _cell_length_b [3.6553] _cell_length_c [30.8215] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PrHoBr2] _chemical_formula_sum '[Pr3 Ho3 Br6]' _cell_volume [356.6383] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 3 0.0000 0.0000 0.0000 1 Ho Ho1 3 -0.0000 -0.0000 0.5000 1 Br Br2 6 0.0000 0.0000 0.0999 1 ]
ALEX_PBE
agm001951780
CeGdNi2
data_[Ce3Gd3Ni6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Gd 1.2000 1.8000 1.0750 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.9066] _cell_length_b [3.9066] _cell_length_c [19.7238] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CeGdNi2] _chemical_formula_sum '[Ce3 Gd3 Ni6]' _cell_volume [260.6846] _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 [ Ce Ce0 3 0.0000 0.0000 0.0000 1 Gd Gd1 3 -0.0000 -0.0000 0.5000 1 Ni Ni2 6 0.0000 0.0000 0.2544 1 ]
ALEX_PBE
agm001581367
GeAsSeI2
data_[Ge1As1Se1I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.6815] _cell_length_b [5.6815] _cell_length_c [5.0389] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [GeAsSeI2] _chemical_formula_sum '[Ge1 As1 Se1 I2]' _cell_volume [162.6515] _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 [ Ge Ge0 1 0.5000 0.5000 0.5000 1 As As1 1 0.0000 0.0000 0.0000 1 Se Se2 1 0.0000 0.0000 0.5000 1 I I3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005995929
Zr(SeI2)2
data_[Zr1Se2I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Se 2.5500 1.1500 1.0133 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.5876] _cell_length_b [6.9941] _cell_length_c [8.4880] _cell_angle_alpha [107.9095] _cell_angle_beta [108.9827] _cell_angle_gamma [90.8535] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Zr(SeI2)2] _chemical_formula_sum '[Zr1 Se2 I4]' _cell_volume [296.0290] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.0000 0.0000 0.0000 1 Se Se1 2 0.0488 0.6495 0.1181 1 I I2 2 0.1824 0.2294 0.3538 1 I I3 2 0.4582 0.1935 0.9213 1 ]
OQMD
1549011
K2CrGeBr6
data_[K8Cr4Ge4Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cr 1.6600 1.4000 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 [10.7888] _cell_length_b [10.7888] _cell_length_c [10.7888] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [K2CrGeBr6] _chemical_formula_sum '[K8 Cr4 Ge4 Br24]' _cell_volume [1255.7823] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.2500 0.2500 0.2500 1 Cr Cr1 4 0.0000 0.0000 0.0000 1 Ge Ge2 4 0.0000 0.0000 0.5000 1 Br Br3 24 0.0000 0.0000 0.2431 1 ]
ALEX_PBE
agm005814658
Nd4ThSc
data_[Nd16Th4Sc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Th 1.3000 1.8000 1.0800 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.2924] _cell_length_b [11.4639] _cell_length_c [7.5780] _cell_angle_alpha [90.0000] _cell_angle_beta [117.5754] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Nd4ThSc] _chemical_formula_sum '[Nd16 Th4 Sc4]' _cell_volume [792.5637] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 8 0.0756 0.2423 0.5028 1 Nd Nd1 8 0.1747 0.4910 0.2622 1 Th Th2 4 0.0000 0.0199 0.7500 1 Sc Sc3 4 0.2500 0.2500 0.0000 1 ]
ALEX_PBE
agm004411991
KLa2Be
data_[K2La4Be2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 La 1.1000 1.9500 1.1720 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.4924] _cell_length_b [6.1974] _cell_length_c [12.5223] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [KLa2Be] _chemical_formula_sum '[K2 La4 Be2]' _cell_volume [271.0304] _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 0.0000 1 La La1 4 0.0000 0.0000 0.1940 1 Be Be2 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm001574590
CsLiRe2Pt
data_[Cs1Li1Re2Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Li 0.9800 1.4500 0.9000 Re 1.9000 1.3500 0.7125 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4839] _cell_length_b [4.4839] _cell_length_c [4.8704] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsLiRe2Pt] _chemical_formula_sum '[Cs1 Li1 Re2 Pt1]' _cell_volume [97.9216] _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 0.0000 0.0000 0.5000 1 Li Li1 1 0.0000 0.0000 0.0000 1 Re Re2 2 0.0000 0.5000 0.0000 1 Pt Pt3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005741128
La(Pm3Hg)2
data_[La2Pm12Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pm 1.1300 1.8500 1.1100 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.9662] _cell_length_b [3.8300] _cell_length_c [12.2498] _cell_angle_alpha [90.0000] _cell_angle_beta [108.4624] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La(Pm3Hg)2] _chemical_formula_sum '[La2 Pm12 Hg4]' _cell_volume [577.0156] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.0000 1 Pm Pm1 4 0.0185 0.0000 0.3384 1 Pm Pm2 4 0.1875 0.5000 0.8749 1 Pm Pm3 4 0.1878 0.5000 0.5853 1 Hg Hg4 4 0.1480 0.5000 0.2118 1 ]
ALEX_PBE
agm005023863
KRbLiBr3
data_[K2Rb2Li2Br6] 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 Li 0.9800 1.4500 0.9000 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [9.9941] _cell_length_b [4.5601] _cell_length_c [10.2048] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0615] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [KRbLiBr3] _chemical_formula_sum '[K2 Rb2 Li2 Br6]' _cell_volume [457.9202] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.1741 0.7500 0.2030 1 K K1 2 0.3506 0.2500 0.8399 1 Li Li2 2 0.0842 0.7500 0.5980 1 Br Br3 2 0.1033 0.7500 0.8434 1 Br Br4 2 0.1658 0.2500 0.5130 1 Br Br5 2 0.4178 0.2500 0.1665 1 ]
ALEX_PBE
agm001338084
BaSrInSn
data_[Ba4Sr4In4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.3362] _cell_length_b [8.3362] _cell_length_c [8.3362] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaSrInSn] _chemical_formula_sum '[Ba4 Sr4 In4 Sn4]' _cell_volume [579.3022] _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 0.5000 1 Sr Sr1 4 0.0000 0.0000 0.0000 1 In In2 4 0.2500 0.2500 0.2500 1 Sn Sn3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm005634304
Na2CuSn
data_[Na8Cu4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [10.0372] _cell_length_b [7.1869] _cell_length_c [5.3690] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Na2CuSn] _chemical_formula_sum '[Na8 Cu4 Sn4]' _cell_volume [387.3002] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 8 0.1861 0.3288 0.2500 1 Cu Cu1 4 0.0000 0.0000 0.0000 1 Sn Sn2 4 0.0000 0.3126 0.7500 1 ]
ALEX_PBE
agm006002865
Y4Hg2Pt
data_[Y12Hg6Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Hg 2.0000 1.5000 1.2450 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.1183] _cell_length_b [5.1183] _cell_length_c [25.1511] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Y4Hg2Pt] _chemical_formula_sum '[Y12 Hg6 Pt3]' _cell_volume [570.6184] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 6 0.0000 0.0000 0.1200 1 Y Y1 6 0.0000 0.0000 0.3710 1 Hg Hg2 6 0.0000 0.0000 0.2424 1 Pt Pt3 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003291004
Ti3H5
data_[Ti6H10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [5.3903] _cell_length_b [5.3903] _cell_length_c [4.9744] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [Ti3H5] _chemical_formula_sum '[Ti6 H10]' _cell_volume [125.1696] _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 [ Ti Ti0 6 0.0000 0.3551 0.7500 1 H H1 6 0.0000 0.3074 0.2500 1 H H2 4 0.3333 0.6667 0.0000 1 ]
OQMD
542288
ScBeRe2
data_[Sc4Be4Re8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Be 1.5700 1.0500 0.5900 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.1283] _cell_length_b [6.1283] _cell_length_c [6.1283] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ScBeRe2] _chemical_formula_sum '[Sc4 Be4 Re8]' _cell_volume [230.1559] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.0000 1 Be Be1 4 0.0000 0.0000 0.5000 1 Re Re2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm002184484
ScGe5
data_[Sc2Ge10] 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 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.8395] _cell_length_b [5.9474] _cell_length_c [10.0918] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [ScGe5] _chemical_formula_sum '[Sc2 Ge10]' _cell_volume [230.4457] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.5000 0.5000 1 Ge Ge1 8 0.0000 0.2787 0.8379 1 Ge Ge2 2 0.0000 0.0000 0.5000 1 ]
QE_TB
JQE-591685
MgNi2
data_[Mg1Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.8095] _cell_length_b [4.3314] _cell_length_c [4.2591] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [MgNi2] _chemical_formula_sum '[Mg1 Ni2]' _cell_volume [70.2771] _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 0.4000 1 Ni Ni1 2 0.0000 0.2000 0.0000 1 ]
ALEX_PBE
agm006112116
MnNb4Pt5
data_[Mn1Nb4Pt5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Nb 1.6000 1.4500 0.8200 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.8431] _cell_length_b [2.8431] _cell_length_c [20.0809] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnNb4Pt5] _chemical_formula_sum '[Mn1 Nb4 Pt5]' _cell_volume [162.3178] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0000 0.0000 0.0000 1 Nb Nb1 2 0.0000 0.0000 0.1930 1 Nb Nb2 2 0.0000 0.0000 0.3978 1 Pt Pt3 2 0.5000 0.5000 0.0933 1 Pt Pt4 2 0.5000 0.5000 0.2952 1 Pt Pt5 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001957376
Gd2AuI
data_[Gd6Au3I3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Au 2.5400 1.3500 1.0700 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2503] _cell_length_b [4.2503] _cell_length_c [23.7333] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Gd2AuI] _chemical_formula_sum '[Gd6 Au3 I3]' _cell_volume [371.3061] _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 [ Gd Gd0 6 0.0000 0.0000 0.2666 1 Au Au1 3 0.0000 0.0000 0.0000 1 I I2 3 -0.0000 -0.0000 0.5000 1 ]
QE_TB
JQE-168634
BaYPd
data_[Ba1Y1Pd1] 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 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.7742] _cell_length_b [3.7742] _cell_length_c [6.1705] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [BaYPd] _chemical_formula_sum '[Ba1 Y1 Pd1]' _cell_volume [76.1193] _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 0.0754 1 Y Y1 1 0.6667 0.3333 0.5589 1 Pd Pd2 1 0.3333 0.6667 0.3657 1 ]
ALEX_PBE
agm005903889
Mg8Ag2Sn
data_[Mg16Ag4Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.7441] _cell_length_b [14.2608] _cell_length_c [7.0659] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Mg8Ag2Sn] _chemical_formula_sum '[Mg16 Ag4 Sn2]' _cell_volume [478.0389] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.1211 0.7861 1 Mg Mg1 4 0.0000 0.2924 0.4860 1 Mg Mg2 4 0.0000 0.3370 0.9320 1 Mg Mg3 2 0.0000 0.0000 0.4103 1 Mg Mg4 2 0.0000 0.5000 0.6181 1 Ag Ag5 4 0.0000 0.1617 0.1825 1 Sn Sn6 2 0.0000 0.5000 0.1993 1 ]
ALEX_SCAN
agm004295670
Tc2MoSe
data_[Tc2Mo1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Mo 2.1600 1.4500 0.7750 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [2.8515] _cell_length_b [4.0193] _cell_length_c [5.2825] _cell_angle_alpha [90.0000] _cell_angle_beta [104.5401] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [Tc2MoSe] _chemical_formula_sum '[Tc2 Mo1 Se1]' _cell_volume [58.6044] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 1 0.1611 0.0000 0.0023 1 Tc Tc1 1 0.8011 0.5000 0.2555 1 Mo Mo2 1 0.4672 0.0000 0.5107 1 Se Se3 1 0.0706 0.5000 0.7315 1 ]
ALEX_PBE
agm002849504
Li2InHg
data_[Li8In4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.5720] _cell_length_b [7.5720] _cell_length_c [6.0546] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Li2InHg] _chemical_formula_sum '[Li8 In4 Hg4]' _cell_volume [347.1358] _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 0.2335 0.7500 0.1250 1 In In1 4 0.0000 0.0000 0.5000 1 Hg Hg2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006115644
LaTm5In6
data_[La2Tm10In12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tm 1.2500 1.7500 1.0950 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.3425] _cell_length_b [7.4254] _cell_length_c [16.0615] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [LaTm5In6] _chemical_formula_sum '[La2 Tm10 In12]' _cell_volume [637.1689] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.0000 1 Tm Tm1 4 0.0000 0.0000 0.3318 1 Tm Tm2 4 0.0000 0.5000 0.3386 1 Tm Tm3 2 0.0000 0.5000 0.0000 1 In In4 8 0.0000 0.2590 0.1717 1 In In5 4 0.0000 0.2323 0.5000 1 ]
ALEX_PBE
agm004694521
Li3Hf3CrS8
data_[Li9Hf9Cr3S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Hf 1.3000 1.5500 0.8500 Cr 1.6600 1.4000 0.9400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.1196] _cell_length_b [7.1196] _cell_length_c [18.7259] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li3Hf3CrS8] _chemical_formula_sum '[Li9 Hf9 Cr3 S24]' _cell_volume [822.0147] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 9 0.0000 0.5000 0.0000 1 Hf Hf1 9 0.0000 0.5000 0.5000 1 Cr Cr2 3 0.0000 0.0000 0.5000 1 S S3 18 0.0134 0.5067 0.2448 1 S S4 6 0.0000 0.0000 0.2491 1 ]
OQMD
783633
ZnCrBiW
data_[Zn4Cr4Bi4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cr 1.6600 1.4000 0.9400 Bi 2.0200 1.6000 1.0350 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5727] _cell_length_b [6.5727] _cell_length_c [6.5727] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZnCrBiW] _chemical_formula_sum '[Zn4 Cr4 Bi4 W4]' _cell_volume [283.9411] _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 0.2500 0.2500 0.7500 1 Cr Cr1 4 0.2500 0.2500 0.2500 1 Bi Bi2 4 0.0000 0.0000 0.0000 1 W W3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004144316
ZnMoSe2
data_[Zn1Mo1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Mo 2.1600 1.4500 0.7750 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.6607] _cell_length_b [3.3403] _cell_length_c [9.4714] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [ZnMoSe2] _chemical_formula_sum '[Zn1 Mo1 Se2]' _cell_volume [84.1789] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.5000 0.5000 0.5000 1 Mo Mo1 1 0.5000 0.5000 0.0000 1 Se Se2 2 0.5000 0.0000 0.2075 1 ]
ALEX_PBE
agm002280649
BaNi2H8Rh
data_[Ba1Ni2H8Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ni 1.9100 1.3500 0.7400 H 2.2000 0.2500 0.0000 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.6451] _cell_length_b [4.6451] _cell_length_c [6.3303] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [BaNi2H8Rh] _chemical_formula_sum '[Ba1 Ni2 H8 Rh1]' _cell_volume [118.2868] _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 0.5000 1 Ni Ni1 2 0.3333 0.6667 0.0816 1 H H2 6 0.1956 0.3911 0.8849 1 H H3 2 0.3333 0.6667 0.3427 1 Rh Rh4 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005846724
ReNiSe3
data_[Re4Ni4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Ni 1.9100 1.3500 0.7400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Ama2] _cell_length_a [3.6435] _cell_length_b [21.7355] _cell_length_c [5.7609] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [40] _chemical_formula_structural [ReNiSe3] _chemical_formula_sum '[Re4 Ni4 Se12]' _cell_volume [456.2296] _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 [ Re Re0 4 0.2500 0.3312 0.7748 1 Ni Ni1 4 0.2500 0.1367 0.6131 1 Se Se2 4 0.2500 0.1265 0.0158 1 Se Se3 4 0.2500 0.2337 0.4675 1 Se Se4 4 0.2500 0.4232 0.0079 1 ]
ALEX_SCAN
agm001191765
SrIn
data_[Sr1In1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.9960] _cell_length_b [3.9960] _cell_length_c [3.9960] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SrIn] _chemical_formula_sum '[Sr1 In1]' _cell_volume [63.8099] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.5000 0.5000 1 In In1 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003823964
KCr2Tc
data_[K3Cr6Tc3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cr 1.6600 1.4000 0.9400 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.9164] _cell_length_b [2.9164] _cell_length_c [30.2974] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [KCr2Tc] _chemical_formula_sum '[K3 Cr6 Tc3]' _cell_volume [223.1708] _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 0.5000 1 Cr Cr1 6 0.0000 0.0000 0.2689 1 Tc Tc2 3 -0.0000 -0.0000 0.0000 1 ]
ALEX_PBE
agm003317135
Ba2V2S5
data_[Ba4V4S10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 V 1.6300 1.3500 0.7775 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.0338] _cell_length_b [4.8352] _cell_length_c [7.5557] _cell_angle_alpha [90.0000] _cell_angle_beta [105.4395] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ba2V2S5] _chemical_formula_sum '[Ba4 V4 S10]' _cell_volume [458.9848] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.1012 0.5000 0.3010 1 V V1 4 0.1523 0.0000 0.8856 1 S S2 4 0.1443 0.0000 0.5820 1 S S3 4 0.1749 0.5000 0.9230 1 S S4 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001604246
BaZrTa2Ni
data_[Ba1Zr1Ta2Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zr 1.3300 1.5500 0.8600 Ta 1.5000 1.4500 0.8200 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0462] _cell_length_b [5.0462] _cell_length_c [5.1889] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaZrTa2Ni] _chemical_formula_sum '[Ba1 Zr1 Ta2 Ni1]' _cell_volume [132.1293] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.0000 1 Zr Zr1 1 0.5000 0.5000 0.5000 1 Ta Ta2 2 0.0000 0.5000 0.0000 1 Ni Ni3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005897214
Li2TlAg4
data_[Li4Tl2Ag8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9369] _cell_length_b [3.9369] _cell_length_c [19.2355] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Li2TlAg4] _chemical_formula_sum '[Li4 Tl2 Ag8]' _cell_volume [298.1419] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.3760 1 Tl Tl1 2 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.0000 0.0000 0.1424 1 Ag Ag3 4 0.0000 0.5000 0.2500 1 ]
ALEX_SCAN
agm003796221
ScSbMo2
data_[Sc3Sb3Mo6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Sb 2.0500 1.4500 0.8300 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1230] _cell_length_b [3.1230] _cell_length_c [26.1483] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ScSbMo2] _chemical_formula_sum '[Sc3 Sb3 Mo6]' _cell_volume [220.8619] _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 [ Sc Sc0 3 0.0000 0.0000 0.0000 1 Sb Sb1 3 -0.0000 -0.0000 0.5000 1 Mo Mo2 6 0.0000 0.0000 0.7542 1 ]
ALEX_PBE
agm003541918
Mg3TlIn3
data_[Mg9Tl3In9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [9.4284] _cell_length_b [9.4284] _cell_length_c [7.0838] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Mg3TlIn3] _chemical_formula_sum '[Mg9 Tl3 In9]' _cell_volume [545.3527] _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 [ Mg Mg0 9 0.0289 0.5144 0.5018 1 Tl Tl1 3 0.0000 0.0000 0.0631 1 In In2 9 0.0837 0.5419 0.0770 1 ]
ALEX_PBE
agm006101137
Ca5LaGa6
data_[Ca10La2Ga12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 La 1.1000 1.9500 1.1720 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.2009] _cell_length_b [15.6267] _cell_length_c [7.4313] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ca5LaGa6] _chemical_formula_sum '[Ca10 La2 Ga12]' _cell_volume [603.9609] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.3295 0.0000 1 Ca Ca1 4 0.0000 0.3349 0.5000 1 Ca Ca2 2 0.0000 0.0000 0.5000 1 La La3 2 0.0000 0.0000 0.0000 1 Ga Ga4 8 0.0000 0.1670 0.2598 1 Ga Ga5 4 0.0000 0.5000 0.2555 1 ]
ALEX_PBE
agm005669913
TiAlCo
data_[Ti6Al6Co6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Al 1.6100 1.2500 0.6750 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.1158] _cell_length_b [4.1158] _cell_length_c [17.7112] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [TiAlCo] _chemical_formula_sum '[Ti6 Al6 Co6]' _cell_volume [259.8279] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 3 0.0000 0.0000 0.0082 1 Ti Ti1 3 0.0000 0.0000 0.8379 1 Al Al2 3 0.0000 0.0000 0.4234 1 Al Al3 3 0.0000 0.0000 0.5854 1 Co Co4 3 0.0000 0.0000 0.1507 1 Co Co5 3 0.0000 0.0000 0.2864 1 ]
ALEX_SCAN
agm002397197
Ta3AlNi
data_[Ta3Al1Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5886] _cell_length_b [4.5886] _cell_length_c [4.5886] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Ta3AlNi] _chemical_formula_sum '[Ta3 Al1 Ni1]' _cell_volume [96.6124] _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 3 0.0000 0.5000 0.5000 1 Al Al1 1 0.5000 0.5000 0.5000 1 Ni Ni2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001325352
SrLaCdGa
data_[Sr4La4Cd4Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 Cd 1.6900 1.5500 1.0900 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8231] _cell_length_b [7.8231] _cell_length_c [7.8231] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrLaCdGa] _chemical_formula_sum '[Sr4 La4 Cd4 Ga4]' _cell_volume [478.7829] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.0000 1 La La1 4 0.0000 0.0000 0.5000 1 Cd Cd2 4 0.2500 0.2500 0.7500 1 Ga Ga3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001843294
NpBiPb
data_[Np2Bi2Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.2888] _cell_length_b [3.2888] _cell_length_c [16.5054] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [NpBiPb] _chemical_formula_sum '[Np2 Bi2 Pb2]' _cell_volume [178.5286] _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 [ Np Np0 2 0.0000 0.0000 0.6680 1 Bi Bi1 2 0.0000 0.0000 0.3182 1 Pb Pb2 2 0.0000 0.0000 0.0138 1 ]
ALEX_PBE
agm001919232
LiGdPuIr
data_[Li4Gd4Pu4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Gd 1.2000 1.8000 1.0750 Pu 1.2800 1.7500 0.9675 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9824] _cell_length_b [6.9824] _cell_length_c [6.9824] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiGdPuIr] _chemical_formula_sum '[Li4 Gd4 Pu4 Ir4]' _cell_volume [340.4205] _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 Gd Gd1 4 0.2500 0.2500 0.2500 1 Pu Pu2 4 0.2500 0.2500 0.7500 1 Ir Ir3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006007282
Tb8Dy6Tm
data_[Tb8Dy6Tm1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [9.8139] _cell_length_b [9.8139] _cell_length_c [5.7846] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [Tb8Dy6Tm] _chemical_formula_sum '[Tb8 Dy6 Tm1]' _cell_volume [482.4895] _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 6 0.0912 0.4676 0.7359 1 Tb Tb1 2 0.3333 0.6667 0.2262 1 Dy Dy2 6 0.0507 0.2741 0.2235 1 Tm Tm3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001458757
HfMgCu2I
data_[Hf1Mg1Cu2I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Mg 1.3100 1.5000 0.8600 Cu 1.9000 1.3500 0.8200 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6558] _cell_length_b [4.6558] _cell_length_c [5.4822] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfMgCu2I] _chemical_formula_sum '[Hf1 Mg1 Cu2 I1]' _cell_volume [118.8361] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.5000 0.5000 0.5000 1 Mg Mg1 1 0.5000 0.5000 0.0000 1 Cu Cu2 2 0.0000 0.5000 0.0000 1 I I3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005513013
Al2CuNi3
data_[Al4Cu2Ni6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.8442] _cell_length_b [4.8442] _cell_length_c [7.3333] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Al2CuNi3] _chemical_formula_sum '[Al4 Cu2 Ni6]' _cell_volume [149.0302] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.3333 0.6667 0.0642 1 Cu Cu1 2 0.0000 0.0000 0.0000 1 Ni Ni2 6 0.1726 0.3453 0.7500 1 ]
ALEX_PBE
agm003932213
YAgSb
data_[Y2Ag2Sb2] 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 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.8296] _cell_length_b [3.8296] _cell_length_c [10.1673] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [YAgSb] _chemical_formula_sum '[Y2 Ag2 Sb2]' _cell_volume [149.1088] _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 0.6619 1 Ag Ag1 2 0.0000 0.0000 0.9951 1 Sb Sb2 2 0.0000 0.0000 0.3431 1 ]
OQMD
790994
LuFeCuPb
data_[Lu4Fe4Cu4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Fe 1.8300 1.4000 0.8525 Cu 1.9000 1.3500 0.8200 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6339] _cell_length_b [6.6339] _cell_length_c [6.6339] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LuFeCuPb] _chemical_formula_sum '[Lu4 Fe4 Cu4 Pb4]' _cell_volume [291.9539] _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 [ Lu Lu0 4 0.2500 0.2500 0.7500 1 Fe Fe1 4 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.0000 0.0000 0.5000 1 Pb Pb3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004571939
Na2Be2IrO6
data_[Na6Be6Ir3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Be 1.5700 1.0500 0.5900 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.3086] _cell_length_b [5.3086] _cell_length_c [15.7229] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Na2Be2IrO6] _chemical_formula_sum '[Na6 Be6 Ir3 O18]' _cell_volume [383.7336] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 6 0.0000 0.0000 0.2027 1 Be Be1 6 0.0000 0.0000 0.4034 1 Ir Ir2 3 0.0000 0.0000 0.0000 1 O O3 18 0.0019 0.5009 0.2586 1 ]
OQMD
1738808
Na2Ti3O4
data_[Na4Ti6O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.9595] _cell_length_b [5.1690] _cell_length_c [13.6307] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Na2Ti3O4] _chemical_formula_sum '[Na4 Ti6 O8]' _cell_volume [208.5205] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.5000 0.2882 1 Ti Ti1 4 0.0000 0.0000 0.4113 1 Ti Ti2 2 0.0000 0.0000 0.0000 1 O O3 8 0.0000 0.2527 0.1255 1 ]
OQMD
1038064
CuTePbO
data_[Cu2Te2Pb2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.3973] _cell_length_b [3.3973] _cell_length_c [15.9563] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [CuTePbO] _chemical_formula_sum '[Cu2 Te2 Pb2 O2]' _cell_volume [159.4851] _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 [ Cu Cu0 2 0.3333 0.6667 0.2672 1 Te Te1 2 0.3333 0.6667 0.6506 1 Pb Pb2 2 0.0000 0.0000 0.4541 1 O O3 2 0.0000 0.0000 0.3159 1 ]
ALEX_PBE
agm005044245
SrZn3CdAg
data_[Sr4Zn12Cd4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.2215] _cell_length_b [13.4961] _cell_length_c [6.3917] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [SrZn3CdAg] _chemical_formula_sum '[Sr4 Zn12 Cd4 Ag4]' _cell_volume [536.6911] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.2906 0.2500 1 Zn Zn1 8 0.2016 0.5000 0.0000 1 Zn Zn2 4 0.0000 0.1342 0.7500 1 Cd Cd3 4 0.0000 0.3477 0.7500 1 Ag Ag4 4 0.0000 0.0681 0.2500 1 ]
OQMD
1471297
KNdSb
data_[K2Nd2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Nd 1.1400 1.8500 1.2765 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [5.3440] _cell_length_b [5.3440] _cell_length_c [8.4931] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [KNdSb] _chemical_formula_sum '[K2 Nd2 Sb2]' _cell_volume [242.5461] _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 0.3697 1 Nd Nd1 2 0.0000 0.0000 0.0000 1 Sb Sb2 2 0.0000 0.5000 0.7944 1 ]
ALEX_PBE
agm002232991
EuPIr
data_[Eu4P4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 P 2.1900 1.0000 0.5500 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.8841] _cell_length_b [4.0717] _cell_length_c [8.9555] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [EuPIr] _chemical_formula_sum '[Eu4 P4 Ir4]' _cell_volume [251.0255] _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 0.0160 0.2500 0.3080 1 P P1 4 0.2136 0.7500 0.0715 1 Ir Ir2 4 0.1352 0.2500 0.9711 1 ]
ALEX_PBE
agm002090351
KBaZr
data_[K2Ba2Zr2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ba 0.8900 2.1500 1.4900 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [3.6777] _cell_length_b [6.6792] _cell_length_c [11.4893] _cell_angle_alpha [79.2866] _cell_angle_beta [85.4764] _cell_angle_gamma [80.7769] _symmetry_Int_Tables_number [2] _chemical_formula_structural [KBaZr] _chemical_formula_sum '[K2 Ba2 Zr2]' _cell_volume [273.3691] _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 0.2410 0.7808 0.3947 1 Ba Ba1 2 0.4610 0.3428 0.1714 1 Zr Zr2 2 0.1562 0.1410 0.9282 1 ]
ALEX_PBE
agm001335866
LiPrSnHg
data_[Li4Pr4Sn4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pr 1.1300 1.8500 1.0600 Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4194] _cell_length_b [7.4194] _cell_length_c [7.4194] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiPrSnHg] _chemical_formula_sum '[Li4 Pr4 Sn4 Hg4]' _cell_volume [408.4244] _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 0.0000 1 Pr Pr1 4 0.0000 0.0000 0.5000 1 Sn Sn2 4 0.2500 0.2500 0.2500 1 Hg Hg3 4 0.2500 0.2500 0.7500 1 ]
OQMD
986637
PmCdBi
data_[Pm4Cd4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Cd 1.6900 1.5500 1.0900 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2389] _cell_length_b [7.2389] _cell_length_c [7.2389] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmCdBi] _chemical_formula_sum '[Pm4 Cd4 Bi4]' _cell_volume [379.3292] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.0000 0.5000 1 Cd Cd1 4 0.2500 0.2500 0.2500 1 Bi Bi2 4 0.0000 0.0000 0.0000 1 ]
OQMD
541594
SmRe2W
data_[Sm4Re8W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Re 1.9000 1.3500 0.7125 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5614] _cell_length_b [6.5614] _cell_length_c [6.5614] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SmRe2W] _chemical_formula_sum '[Sm4 Re8 W4]' _cell_volume [282.4750] _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 0.5000 1 Re Re1 8 0.2500 0.2500 0.2500 1 W W2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005049682
CsSrSO4
data_[Cs2Sr2S2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sr 0.9500 2.0000 1.3200 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.7821] _cell_length_b [5.8063] _cell_length_c [8.3658] _cell_angle_alpha [90.0000] _cell_angle_beta [90.5575] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [CsSrSO4] _chemical_formula_sum '[Cs2 Sr2 S2 O8]' _cell_volume [280.8471] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.2714 0.7500 0.1254 1 Sr Sr1 2 0.2227 0.2500 0.4734 1 S S2 2 0.2636 0.7500 0.7023 1 O O3 4 0.1032 0.5243 0.6936 1 O O4 2 0.3364 0.7500 0.5187 1 O O5 2 0.4710 0.2500 0.2258 1 ]
ALEX_PBE
agm002364184
SnSbO4
data_[Sn4Sb4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.8793] _cell_length_b [6.9465] _cell_length_c [6.6560] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [SnSbO4] _chemical_formula_sum '[Sn4 Sb4 O16]' _cell_volume [318.0724] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 4 0.0000 0.5000 0.2528 1 Sb Sb1 2 0.0000 0.0000 0.0000 1 Sb Sb2 2 0.0000 0.0000 0.5000 1 O O3 8 0.1938 0.0000 0.2728 1 O O4 4 0.0000 0.3006 0.5000 1 O O5 4 0.0000 0.3166 0.0000 1 ]
ALEX_PBE
agm005072105
NaTlReF6
data_[Na2Tl2Re2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tl 1.6200 1.9000 1.3325 Re 1.9000 1.3500 0.7125 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.9056] _cell_length_b [5.9056] _cell_length_c [11.4557] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [NaTlReF6] _chemical_formula_sum '[Na2 Tl2 Re2 F12]' _cell_volume [345.9980] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.3333 0.6667 0.2500 1 Tl Tl1 2 0.0000 0.0000 0.0000 1 Re Re2 2 0.3333 0.6667 0.7500 1 F F3 12 0.0459 0.3940 0.6536 1 ]
ALEX_PBE
agm005182957
YErTlHg
data_[Y1Er1Tl1Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.7535] _cell_length_b [3.7535] _cell_length_c [7.4821] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [YErTlHg] _chemical_formula_sum '[Y1 Er1 Tl1 Hg1]' _cell_volume [105.4107] _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 0.1147 1 Er Er1 1 0.0000 0.0000 0.5974 1 Tl Tl2 1 0.5000 0.5000 0.8535 1 Hg Hg3 1 0.5000 0.5000 0.3624 1 ]
QE_TB
JQE-563662
Li4MgPd
data_[Li16Mg4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3716] _cell_length_b [6.3716] _cell_length_c [6.3716] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Li4MgPd] _chemical_formula_sum '[Li16 Mg4 Pd4]' _cell_volume [258.6721] _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 16 0.1244 0.3756 0.8756 1 Mg Mg1 4 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003571641
La6DyY3
data_[La36Dy6Y18] 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 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [12.6112] _cell_length_b [12.6112] _cell_length_c [15.5284] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [La6DyY3] _chemical_formula_sum '[La36 Dy6 Y18]' _cell_volume [2138.7825] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 18 0.0367 0.1825 0.7967 1 La La1 18 0.0570 0.5730 0.0913 1 Y Y2 18 0.0251 0.4436 0.6988 1 Dy Dy3 3 -0.0000 0.0000 0.5000 1 Dy Dy4 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006131495
Y5BeS4
data_[Y10Be2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Be 1.5700 1.0500 0.5900 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [8.8053] _cell_length_b [8.8053] _cell_length_c [5.5565] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Y5BeS4] _chemical_formula_sum '[Y10 Be2 S8]' _cell_volume [430.8124] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 8 0.0982 0.2944 0.0000 1 Y Y1 2 0.0000 0.0000 0.5000 1 Be Be2 2 0.0000 0.0000 0.0000 1 S S3 8 0.0973 0.3031 0.5000 1 ]
OQMD
367975
Na2TbPd
data_[Na8Tb4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tb 1.1000 1.7500 0.9815 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1095] _cell_length_b [7.1095] _cell_length_c [7.1095] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Na2TbPd] _chemical_formula_sum '[Na8 Tb4 Pd4]' _cell_volume [359.3517] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 8 0.2500 0.2500 0.2500 1 Tb Tb1 4 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003398071
Pr2S2O
data_[Pr4S4O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.6623] _cell_length_b [6.8016] _cell_length_c [8.4314] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Pr2S2O] _chemical_formula_sum '[Pr4 S4 O2]' _cell_volume [210.0254] _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 4 0.0000 0.2614 0.5000 1 S S1 4 0.0000 0.5000 0.1901 1 O O2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004641778
Na2U(PbS2)3
data_[Na4U2Pb6S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 U 1.3800 1.7500 0.9913 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.1836] _cell_length_b [12.3959] _cell_length_c [7.2248] _cell_angle_alpha [90.0000] _cell_angle_beta [108.8278] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na2U(PbS2)3] _chemical_formula_sum '[Na4 U2 Pb6 S12]' _cell_volume [608.9209] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.3326 0.0000 1 U U1 2 0.0000 0.0000 0.0000 1 Pb Pb2 4 0.0000 0.1657 0.5000 1 Pb Pb3 2 0.0000 0.5000 0.5000 1 S S4 8 0.2308 0.1532 0.2278 1 S S5 4 0.2282 0.0000 0.7541 1 ]
ALEX_PBE
agm001199611
CaThCu2
data_[Ca1Th1Cu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Th 1.3000 1.8000 1.0800 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0971] _cell_length_b [5.0971] _cell_length_c [3.4613] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaThCu2] _chemical_formula_sum '[Ca1 Th1 Cu2]' _cell_volume [89.9246] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.5000 1 Th Th1 1 0.5000 0.5000 0.5000 1 Cu Cu2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm006052162
KDy4Tl5
data_[K1Dy4Tl5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Dy 1.2200 1.7500 1.1310 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8283] _cell_length_b [3.8283] _cell_length_c [19.9125] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KDy4Tl5] _chemical_formula_sum '[K1 Dy4 Tl5]' _cell_volume [291.8335] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.0000 1 Dy Dy1 2 0.0000 0.0000 0.2149 1 Dy Dy2 2 0.0000 0.0000 0.4048 1 Tl Tl3 2 0.5000 0.5000 0.1279 1 Tl Tl4 2 0.5000 0.5000 0.3112 1 Tl Tl5 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005556536
K3(TlBi)2
data_[K6Tl4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tl 1.6200 1.9000 1.3325 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.8620] _cell_length_b [5.4565] _cell_length_c [22.3862] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [K3(TlBi)2] _chemical_formula_sum '[K6 Tl4 Bi4]' _cell_volume [593.8928] _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 0.5000 0.3132 1 K K1 2 0.0000 0.0000 0.0000 1 Tl Tl2 4 0.0000 0.0000 0.4337 1 Bi Bi3 4 0.0000 0.5000 0.1456 1 ]
ALEX_PBE
agm004984272
Rb2ZrTcO6
data_[Rb2Zr1Tc1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Zr 1.3300 1.5500 0.8600 Tc 1.9000 1.3500 0.7417 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [5.7860] _cell_length_b [5.7860] _cell_length_c [4.2619] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Rb2ZrTcO6] _chemical_formula_sum '[Rb2 Zr1 Tc1 O6]' _cell_volume [142.6813] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.5000 0.1399 1 Zr Zr1 1 0.5000 0.5000 0.6561 1 Tc Tc2 1 0.0000 0.0000 0.5960 1 O O3 4 0.2343 0.2343 0.6473 1 O O4 1 0.0000 0.0000 0.1772 1 O O5 1 0.5000 0.5000 0.1484 1 ]
ALEX_PBE
agm004385407
ZnCd2Ru
data_[Zn2Cd4Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.3458] _cell_length_b [4.5251] _cell_length_c [9.2140] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [ZnCd2Ru] _chemical_formula_sum '[Zn2 Cd4 Ru2]' _cell_volume [139.5027] _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 0.5000 0.2299 1 Cd Cd1 2 0.0000 0.0000 0.9894 1 Cd Cd2 2 0.0000 0.5000 0.7625 1 Ru Ru3 2 0.0000 0.0000 0.5182 1 ]
ALEX_SCAN
agm001485485
KNbCd2Rh
data_[K1Nb1Cd2Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Nb 1.6000 1.4500 0.8200 Cd 1.6900 1.5500 1.0900 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2406] _cell_length_b [5.2406] _cell_length_c [5.2067] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KNbCd2Rh] _chemical_formula_sum '[K1 Nb1 Cd2 Rh1]' _cell_volume [142.9961] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.5000 1 Nb Nb1 1 0.0000 0.0000 0.0000 1 Cd Cd2 2 0.0000 0.5000 0.0000 1 Rh Rh3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005538736
Ca6Ag23
data_[Ca24Ag92] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [13.5607] _cell_length_b [13.5607] _cell_length_c [13.5607] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ca6Ag23] _chemical_formula_sum '[Ca24 Ag92]' _cell_volume [2493.7100] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 24 0.0000 0.0000 0.2836 1 Ag Ag1 32 0.1209 0.1209 0.1209 1 Ag Ag2 32 0.1692 0.1692 0.3308 1 Ag Ag3 24 0.0000 0.2500 0.2500 1 Ag Ag4 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001634839
Zr2GaHPt
data_[Zr2Ga1H1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ga 1.8100 1.3000 0.7600 H 2.2000 0.2500 0.0000 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3808] _cell_length_b [4.3808] _cell_length_c [4.0188] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Zr2GaHPt] _chemical_formula_sum '[Zr2 Ga1 H1 Pt1]' _cell_volume [77.1247] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.0000 0.5000 0.0000 1 Ga Ga1 1 0.5000 0.5000 0.5000 1 H H2 1 0.0000 0.0000 0.0000 1 Pt Pt3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002842205
KTa2Ag
data_[K4Ta8Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ta 1.5000 1.4500 0.8200 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [3.9663] _cell_length_b [3.9663] _cell_length_c [23.2117] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [KTa2Ag] _chemical_formula_sum '[K4 Ta8 Ag4]' _cell_volume [365.1614] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.5000 1 Ta Ta1 8 0.2308 0.2500 0.1250 1 Ag Ag2 4 0.0000 0.0000 0.0000 1 ]
QE_TB
JQE-53224
AlH
data_[Al1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [2.7545] _cell_length_b [2.7545] _cell_length_c [3.4831] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [AlH] _chemical_formula_sum '[Al1 H1]' _cell_volume [22.8868] _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 0.0000 1 H H1 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002314677
ScSnOs
data_[Sc4Sn4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Sn 1.9600 1.4500 0.8300 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.3995] _cell_length_b [4.5254] _cell_length_c [8.0069] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [ScSnOs] _chemical_formula_sum '[Sc4 Sn4 Os4]' _cell_volume [231.8851] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0185 0.7500 0.1980 1 Sn Sn1 4 0.1784 0.7500 0.5752 1 Os Os2 4 0.2485 0.7500 0.9030 1 ]
ALEX_PBE
agm003650298
Pm4PrIn5
data_[Pm4Pr1In5] 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 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8627] _cell_length_b [3.8627] _cell_length_c [19.2707] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pm4PrIn5] _chemical_formula_sum '[Pm4 Pr1 In5]' _cell_volume [287.5230] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.0000 0.2024 1 Pm Pm1 2 0.0000 0.0000 0.4008 1 Pr Pr2 1 0.0000 0.0000 0.0000 1 In In3 2 0.5000 0.5000 0.1035 1 In In4 2 0.5000 0.5000 0.3016 1 In In5 1 0.5000 0.5000 0.5000 1 ]
OQMD
975019
SrThOs
data_[Sr4Th4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Th 1.3000 1.8000 1.0800 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8638] _cell_length_b [6.8638] _cell_length_c [6.8638] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrThOs] _chemical_formula_sum '[Sr4 Th4 Os4]' _cell_volume [323.3608] _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 0.2500 0.2500 0.7500 1 Th Th1 4 0.0000 0.0000 0.5000 1 Os Os2 4 0.0000 0.0000 0.0000 1 ]
OQMD
532642
RbTa2Be
data_[Rb4Ta8Be4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ta 1.5000 1.4500 0.8200 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.6389] _cell_length_b [6.6389] _cell_length_c [6.6389] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [RbTa2Be] _chemical_formula_sum '[Rb4 Ta8 Be4]' _cell_volume [292.6082] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.0000 0.0000 1 Ta Ta1 8 0.2500 0.2500 0.2500 1 Be Be2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001920269
CsKHgAs
data_[Cs4K4Hg4As4] 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 Hg 2.0000 1.5000 1.2450 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.5216] _cell_length_b [8.5216] _cell_length_c [8.5216] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CsKHgAs] _chemical_formula_sum '[Cs4 K4 Hg4 As4]' _cell_volume [618.8132] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.0000 0.0000 1 K K1 4 0.0000 0.0000 0.5000 1 Hg Hg2 4 0.2500 0.2500 0.2500 1 As As3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm001551058
NiTeWCl2
data_[Ni1Te1W1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Te 2.1000 1.4000 1.2933 W 2.3600 1.3500 0.7667 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3153] _cell_length_b [4.3153] _cell_length_c [5.7953] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NiTeWCl2] _chemical_formula_sum '[Ni1 Te1 W1 Cl2]' _cell_volume [107.9189] _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 [ Ni Ni0 1 0.0000 0.0000 0.0000 1 Te Te1 1 0.5000 0.5000 0.5000 1 W W2 1 0.0000 0.0000 0.5000 1 Cl Cl3 2 0.0000 0.5000 0.0000 1 ]
MP
mp-1197158
Cs3Nb2Se11
data_[Cs12Nb8Se44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Nb 1.6000 1.4500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [12.8540] _cell_length_b [8.7270] _cell_length_c [20.9323] _cell_angle_alpha [90.0000] _cell_angle_beta [103.0819] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Cs3Nb2Se11] _chemical_formula_sum '[Cs12 Nb8 Se44]' _cell_volume [2287.1786] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0032 0.6719 0.8382 1 Cs Cs1 4 0.2296 0.6813 0.6197 1 Cs Cs2 4 0.4589 0.6552 0.8599 1 Nb Nb3 4 0.1981 0.2311 0.4933 1 Nb Nb4 4 0.2918 0.1438 0.8398 1 Se Se5 4 0.0003 0.1343 0.4865 1 Se Se6 4 0.0788 0.0209 0.9552 1 Se Se7 4 0.1084 0.2377 0.3460 1 Se Se8 4 0.2106 0.1096 0.2797 1 Se Se9 4 0.2365 0.5647 0.2679 1 Se Se10 4 0.2448 0.5499 0.9723 1 Se Se11 4 0.2574 0.2364 0.1081 1 Se Se12 4 0.2633 0.0045 0.9501 1 Se Se13 4 0.3717 0.1431 0.4591 1 Se Se14 4 0.4723 0.2267 0.8125 1 Se Se15 4 0.4857 0.0709 0.9068 1 ]
OQMD
1633205
Pr2GaSnPd4
data_[Pr2Ga1Sn1Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ga 1.8100 1.3000 0.7600 Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.5612] _cell_length_b [4.5612] _cell_length_c [9.4432] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Pr2GaSnPd4] _chemical_formula_sum '[Pr2 Ga1 Sn1 Pd4]' _cell_volume [170.1377] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.3333 0.6667 0.7541 1 Ga Ga1 1 0.0000 0.0000 0.0000 1 Sn Sn2 1 0.0000 0.0000 0.5000 1 Pd Pd3 2 0.3333 0.6667 0.0729 1 Pd Pd4 2 0.3333 0.6667 0.4169 1 ]
ALEX_PBE
agm005174764
Ce2PrNdSb5
data_[Ce2Pr1Nd1Sb5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4143] _cell_length_b [5.4143] _cell_length_c [11.8788] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ce2PrNdSb5] _chemical_formula_sum '[Ce2 Pr1 Nd1 Sb5]' _cell_volume [348.2241] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.5000 0.5000 0.2813 1 Pr Pr1 1 0.0000 0.0000 0.0000 1 Nd Nd2 1 0.0000 0.0000 0.5000 1 Sb Sb3 2 0.0000 0.0000 0.2483 1 Sb Sb4 2 0.0000 0.5000 0.5000 1 Sb Sb5 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm004396901
AlNiSb2
data_[Al2Ni2Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.8960] _cell_length_b [5.3610] _cell_length_c [7.8785] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [AlNiSb2] _chemical_formula_sum '[Al2 Ni2 Sb4]' _cell_volume [164.5558] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.0000 0.5000 0.5000 1 Ni Ni1 2 0.0000 0.5000 0.0000 1 Sb Sb2 4 0.0000 0.0000 0.2740 1 ]
ALEX_PBE
agm003819449
CaZnBr2
data_[Ca2Zn2Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zn 1.6500 1.3500 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.8350] _cell_length_b [4.1347] _cell_length_c [19.5952] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [CaZnBr2] _chemical_formula_sum '[Ca2 Zn2 Br4]' _cell_volume [310.7135] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.5521 1 Zn Zn1 2 0.0000 0.5000 0.8042 1 Br Br2 2 0.0000 0.0000 0.9894 1 Br Br3 2 0.0000 0.5000 0.1543 1 ]
ALEX_PBE
agm001708553
CoPI2O
data_[Co1P1I2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 P 2.1900 1.0000 0.5500 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5343] _cell_length_b [5.5343] _cell_length_c [3.5774] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CoPI2O] _chemical_formula_sum '[Co1 P1 I2 O1]' _cell_volume [109.5695] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.5000 0.5000 0.0000 1 P P1 1 0.0000 0.0000 0.5000 1 I I2 2 0.0000 0.5000 0.0000 1 O O3 1 0.5000 0.5000 0.5000 1 ]
OQMD
877666
KCaPa
data_[K4Ca4Pa4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ca 1.0000 1.8000 1.1400 Pa 1.5000 1.8000 1.0400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.1553] _cell_length_b [8.1553] _cell_length_c [8.1553] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KCaPa] _chemical_formula_sum '[K4 Ca4 Pa4]' _cell_volume [542.4078] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.2500 0.2500 0.7500 1 Ca Ca1 4 0.0000 0.0000 0.0000 1 Pa Pa2 4 0.2500 0.2500 0.2500 1 ]
QE_TB
JQE-619179
CuMo
data_[Cu2Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [3.0926] _cell_length_b [4.0275] _cell_length_c [4.9763] _cell_angle_alpha [66.9834] _cell_angle_beta [73.3033] _cell_angle_gamma [89.7209] _symmetry_Int_Tables_number [1] _chemical_formula_structural [CuMo] _chemical_formula_sum '[Cu2 Mo2]' _cell_volume [54.2346] _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 [ Cu Cu0 1 0.0589 0.6134 0.5586 1 Cu Cu1 1 0.5530 0.0857 0.5639 1 Mo Mo2 1 0.3578 0.4369 0.0589 1 Mo Mo3 1 0.9035 0.9842 0.0319 1 ]
ALEX_PBE
agm005029335
RbNaSiTe3
data_[Rb4Na4Si4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 Si 1.9000 1.1000 0.5400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.0570] _cell_length_b [8.2501] _cell_length_c [9.2017] _cell_angle_alpha [90.0000] _cell_angle_beta [111.3599] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [RbNaSiTe3] _chemical_formula_sum '[Rb4 Na4 Si4 Te12]' _cell_volume [923.1403] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.1631 0.5000 0.2208 1 Na Na1 4 0.0000 0.2053 0.5000 1 Si Si2 4 0.0204 0.0000 0.8839 1 Te Te3 8 0.1173 0.2601 0.8617 1 Te Te4 4 0.1523 0.0000 0.3561 1 ]
ALEX_PBE
agm006010869
Y8Zn2Pt
data_[Y16Zn4Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.4940] _cell_length_b [13.6956] _cell_length_c [5.9373] _cell_angle_alpha [90.0000] _cell_angle_beta [114.4534] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Y8Zn2Pt] _chemical_formula_sum '[Y16 Zn4 Pt2]' _cell_volume [628.7317] _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 4 0.0021 0.1937 0.0188 1 Y Y1 4 0.2239 0.1255 0.6634 1 Y Y2 4 0.2745 0.3765 0.3905 1 Y Y3 2 0.1355 0.5000 0.8073 1 Y Y4 2 0.3589 0.0000 0.2197 1 Zn Zn5 4 0.4876 0.1980 0.5008 1 Pt Pt6 2 0.4955 0.5000 0.8263 1 ]
OQMD
458172
AlIr2Au
data_[Al4Ir8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ir 2.2000 1.3500 0.7650 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2520] _cell_length_b [6.2520] _cell_length_c [6.2520] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [AlIr2Au] _chemical_formula_sum '[Al4 Ir8 Au4]' _cell_volume [244.3809] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.0000 0.0000 0.5000 1 Ir Ir1 8 0.2500 0.2500 0.2500 1 Au Au2 4 0.0000 0.0000 0.0000 1 ]
JARVIS-DFT
JVASP-132332
Nd3Pd
data_[Nd3Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.9000] _cell_length_b [3.9000] _cell_length_c [9.5812] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Nd3Pd] _chemical_formula_sum '[Nd3 Pd1]' _cell_volume [126.2037] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.3333 0.6667 0.1925 1 Nd Nd1 1 0.0000 0.0000 0.5000 1 Pd Pd2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001037457
NbAgAu
data_[Nb2Ag2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ag 1.9300 1.6000 1.0867 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [2.8804] _cell_length_b [2.8804] _cell_length_c [12.9076] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [NbAgAu] _chemical_formula_sum '[Nb2 Ag2 Au2]' _cell_volume [107.0914] _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 0.5000 0.7488 1 Ag Ag1 2 0.0000 0.5000 0.0833 1 Au Au2 2 0.0000 0.5000 0.4124 1 ]
ALEX_PBE
agm005834839
Dy2ThPt3
data_[Dy4Th2Pt6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Th 1.3000 1.8000 1.0800 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1175] _cell_length_b [4.1175] _cell_length_c [17.4343] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Dy2ThPt3] _chemical_formula_sum '[Dy4 Th2 Pt6]' _cell_volume [295.5811] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.0000 0.1677 1 Th Th1 2 0.0000 0.0000 0.5000 1 Pt Pt2 4 0.0000 0.0000 0.3336 1 Pt Pt3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004360990
SrMgSi2
data_[Sr2Mg2Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.3639] _cell_length_b [4.3639] _cell_length_c [9.5560] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [SrMgSi2] _chemical_formula_sum '[Sr2 Mg2 Si4]' _cell_volume [181.9804] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1 Mg Mg1 2 0.0000 0.5000 0.7500 1 Si Si2 2 0.0000 0.0000 0.5000 1 Si Si3 2 0.0000 0.5000 0.2500 1 ]