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8.78k
ALEX_PBE
agm005106940
PrTh2Ru
data_[Pr3Th6Ru3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Th 1.3000 1.8000 1.0800 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.9870] _cell_length_b [3.9870] _cell_length_c [27.4466] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [PrTh2Ru] _chemical_formula_sum '[Pr3 Th6 Ru3]' _cell_volume [377.8457] _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 0.5002 1 Th Th1 3 0.0000 0.0000 0.0589 1 Th Th2 3 0.0000 0.0000 0.2749 1 Ru Ru3 3 0.0000 0.0000 0.6660 1 ]
ALEX_PBE
agm005919726
Nd(ScTe2)2
data_[Nd4Sc8Te16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sc 1.3600 1.6000 0.8850 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [13.1768] _cell_length_b [4.1669] _cell_length_c [15.1464] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Nd(ScTe2)2] _chemical_formula_sum '[Nd4 Sc8 Te16]' _cell_volume [831.6408] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.2425 0.7500 0.6767 1 Sc Sc1 4 0.0494 0.7500 0.8859 1 Sc Sc2 4 0.0933 0.7500 0.4122 1 Te Te3 4 0.0402 0.2500 0.2874 1 Te Te4 4 0.1019 0.7500 0.0729 1 Te Te5 4 0.1252 0.2500 0.5448 1 Te Te6 4 0.1989 0.2500 0.8368 1 ]
ALEX_PBE
agm001315750
YMgAlCd
data_[Y4Mg4Al4Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1102] _cell_length_b [7.1102] _cell_length_c [7.1102] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YMgAlCd] _chemical_formula_sum '[Y4 Mg4 Al4 Cd4]' _cell_volume [359.4563] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.2500 0.2500 0.7500 1 Mg Mg1 4 0.2500 0.2500 0.2500 1 Al Al2 4 0.0000 0.0000 0.0000 1 Cd Cd3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004540443
Sm2Sc(TeO)2
data_[Sm4Sc2Te4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Sc 1.3600 1.6000 0.8850 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1844] _cell_length_b [4.1844] _cell_length_c [16.6852] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sm2Sc(TeO)2] _chemical_formula_sum '[Sm4 Sc2 Te4 O4]' _cell_volume [292.1477] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.0000 0.3960 1 Sc Sc1 2 0.0000 0.0000 0.0000 1 Te Te2 4 0.0000 0.0000 0.1795 1 O O3 4 0.0000 0.5000 0.0000 1 ]
OQMD
1214769
Ag
data_[Ag58] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [10.1002] _cell_length_b [10.1002] _cell_length_c [10.1002] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [Ag] _chemical_formula_sum '[Ag58]' _cell_volume [1030.3683] _cell_formula_units_Z [58] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 24 0.0501 0.3619 0.6381 1 Ag Ag1 24 0.0940 0.0940 0.7148 1 Ag Ag2 8 0.1729 0.8271 0.8271 1 Ag Ag3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006129300
SrCe5Bi6
data_[Sr2Ce10Bi12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ce 1.1200 1.8500 1.0800 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.0467] _cell_length_b [13.9101] _cell_length_c [8.0393] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4115] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [SrCe5Bi6] _chemical_formula_sum '[Sr2 Ce10 Bi12]' _cell_volume [848.6921] _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 Ce Ce1 4 0.0000 0.1634 0.5000 1 Ce Ce2 4 0.0000 0.3322 0.0000 1 Ce Ce3 2 0.0000 0.5000 0.5000 1 Bi Bi4 8 0.2430 0.3286 0.7438 1 Bi Bi5 4 0.2417 0.5000 0.2535 1 ]
ALEX_PBE
agm003270261
CsGeRu
data_[Cs2Ge2Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ge 2.0100 1.2500 0.7700 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.4484] _cell_length_b [4.4484] _cell_length_c [9.3983] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [CsGeRu] _chemical_formula_sum '[Cs2 Ge2 Ru2]' _cell_volume [185.9731] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.0000 0.5000 0.8174 1 Ge Ge1 2 0.0000 0.5000 0.3915 1 Ru Ru2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002876122
Ti2PW
data_[Ti8P4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 P 2.1900 1.0000 0.5500 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.3445] _cell_length_b [7.3445] _cell_length_c [4.8480] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Ti2PW] _chemical_formula_sum '[Ti8 P4 W4]' _cell_volume [261.5105] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 8 0.2001 0.2500 0.6250 1 P P1 4 0.0000 0.0000 0.5000 1 W W2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004803176
CaDy2ZnHg4
data_[Ca3Dy6Zn3Hg12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Dy 1.2200 1.7500 1.1310 Zn 1.6500 1.3500 0.8800 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.1357] _cell_length_b [5.1357] _cell_length_c [25.4878] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CaDy2ZnHg4] _chemical_formula_sum '[Ca3 Dy6 Zn3 Hg12]' _cell_volume [582.1801] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 3 0.0000 0.0000 0.0000 1 Dy Dy1 6 0.0000 0.0000 0.2436 1 Zn Zn2 3 -0.0000 -0.0000 0.5000 1 Hg Hg3 6 0.0000 0.0000 0.1236 1 Hg Hg4 6 0.0000 0.0000 0.3739 1 ]
ALEX_PBE
agm001403504
SmPuMnFe
data_[Sm4Pu4Mn4Fe4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Pu 1.2800 1.7500 0.9675 Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8096] _cell_length_b [6.8096] _cell_length_c [6.8096] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SmPuMnFe] _chemical_formula_sum '[Sm4 Pu4 Mn4 Fe4]' _cell_volume [315.7603] _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 0.2500 0.2500 0.7500 1 Pu Pu1 4 0.2500 0.2500 0.2500 1 Mn Mn2 4 0.0000 0.0000 0.0000 1 Fe Fe3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001038365
NdNbTe
data_[Nd2Nb2Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Nb 1.6000 1.4500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.1264] _cell_length_b [4.1264] _cell_length_c [9.6936] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [NdNbTe] _chemical_formula_sum '[Nd2 Nb2 Te2]' _cell_volume [165.0537] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.5000 0.2306 1 Nb Nb1 2 0.0000 0.5000 0.5494 1 Te Te2 2 0.0000 0.5000 0.8656 1 ]
ALEX_PBE
agm005724252
Tb4Pm11Y9
data_[Tb8Pm22Y18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pm 1.1300 1.8500 1.1100 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [16.9807] _cell_length_b [25.6567] _cell_length_c [3.6905] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Tb4Pm11Y9] _chemical_formula_sum '[Tb8 Pm22 Y18]' _cell_volume [1607.8161] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.1557 0.1010 0.0000 1 Pm Pm1 8 0.2262 0.3190 0.5000 1 Pm Pm2 4 0.0000 0.1322 0.5000 1 Pm Pm3 4 0.0000 0.3401 0.5000 1 Pm Pm4 4 0.2078 0.0000 0.5000 1 Pm Pm5 2 0.0000 0.5000 0.5000 1 Y Y6 8 0.1021 0.2338 0.0000 1 Y Y7 8 0.1405 0.4268 0.0000 1 Y Y8 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003299524
KNa6
data_[K1Na6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.6491] _cell_length_b [5.6491] _cell_length_c [9.7728] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KNa6] _chemical_formula_sum '[K1 Na6]' _cell_volume [311.8687] _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 Na Na1 4 0.0000 0.5000 0.2902 1 Na Na2 1 0.0000 0.0000 0.5000 1 Na Na3 1 0.5000 0.5000 0.0000 1 ]
OQMD
399128
Pm2PrRu
data_[Pm8Pr4Ru4] 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 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4304] _cell_length_b [7.4304] _cell_length_c [7.4304] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Pm2PrRu] _chemical_formula_sum '[Pm8 Pr4 Ru4]' _cell_volume [410.2340] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 8 0.2500 0.2500 0.2500 1 Pr Pr1 4 0.0000 0.0000 0.5000 1 Ru Ru2 4 0.0000 0.0000 0.0000 1 ]
OQMD
1258158
GdTlCoSe3
data_[Gd4Tl4Co4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Tl 1.6200 1.9000 1.3325 Co 1.8800 1.3500 0.7683 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.0597] _cell_length_b [14.8640] _cell_length_c [10.8501] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [GdTlCoSe3] _chemical_formula_sum '[Gd4 Tl4 Co4 Se12]' _cell_volume [654.7225] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 4 0.0000 0.0000 0.0000 1 Tl Tl1 4 0.0000 0.2485 0.7500 1 Co Co2 4 0.0000 0.4709 0.2500 1 Se Se3 8 0.0000 0.3739 0.0741 1 Se Se4 4 0.0000 0.0663 0.2500 1 ]
ALEX_PBE
agm002366752
NpV(PO4)2
data_[Np2V2P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 V 1.6300 1.3500 0.7775 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.1773] _cell_length_b [5.3643] _cell_length_c [7.0904] _cell_angle_alpha [90.0000] _cell_angle_beta [91.5028] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [NpV(PO4)2] _chemical_formula_sum '[Np2 V2 P4 O16]' _cell_volume [310.9154] _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 0.0000 1 V V1 2 0.0000 0.0000 0.5000 1 P P2 4 0.1429 0.5000 0.2679 1 O O3 8 0.0324 0.2597 0.2718 1 O O4 4 0.2241 0.5000 0.0724 1 O O5 4 0.2402 0.0000 0.5636 1 ]
ALEX_PBE
agm005872764
Rb2H2Br
data_[Rb4H4Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 H 2.2000 0.2500 0.0000 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.7558] _cell_length_b [5.2894] _cell_length_c [8.3508] _cell_angle_alpha [90.0000] _cell_angle_beta [99.8704] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb2H2Br] _chemical_formula_sum '[Rb4 H4 Br2]' _cell_volume [381.0278] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.1995 0.5000 0.2317 1 H H1 4 0.0000 0.0732 0.5000 1 Br Br2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002305215
HfP3
data_[Hf4P12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.2996] _cell_length_b [6.7753] _cell_length_c [4.8039] _cell_angle_alpha [90.0000] _cell_angle_beta [107.1489] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [HfP3] _chemical_formula_sum '[Hf4 P12]' _cell_volume [258.1271] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.2008 0.5000 0.3447 1 P P1 8 0.1246 0.3222 0.8001 1 P P2 4 0.0001 0.0000 0.2311 1 ]
ALEX_PBE
agm001065415
SmDyHf
data_[Sm2Dy2Hf2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 Hf 1.3000 1.5500 0.8500 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.7506] _cell_length_b [3.7506] _cell_length_c [12.6614] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [SmDyHf] _chemical_formula_sum '[Sm2 Dy2 Hf2]' _cell_volume [178.1047] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.5000 0.5956 1 Dy Dy1 2 0.0000 0.5000 0.2039 1 Hf Hf2 2 0.0000 0.5000 0.9485 1 ]
OQMD
439341
CeEr2Cr
data_[Ce4Er8Cr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Er 1.2400 1.7500 1.0300 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.5944] _cell_length_b [7.5944] _cell_length_c [7.5944] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CeEr2Cr] _chemical_formula_sum '[Ce4 Er8 Cr4]' _cell_volume [437.9980] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.0000 0.5000 1 Er Er1 8 0.2500 0.2500 0.2500 1 Cr Cr2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001417064
GaPd
data_[Ga2Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [2.8776] _cell_length_b [4.9326] _cell_length_c [4.3875] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [GaPd] _chemical_formula_sum '[Ga2 Pd2]' _cell_volume [62.2772] _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 [ Ga Ga0 2 0.0000 0.0000 0.1295 1 Pd Pd1 2 0.0000 0.5000 0.3736 1 ]
ALEX_PBE
agm003477338
TcRu2Rh5
data_[Tc4Ru8Rh20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Ru 2.2000 1.3000 0.6610 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [6.5200] _cell_length_b [6.5200] _cell_length_c [11.1908] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [TcRu2Rh5] _chemical_formula_sum '[Tc4 Ru8 Rh20]' _cell_volume [475.7194] _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 [ Tc Tc0 4 0.0000 0.0000 0.2500 1 Ru Ru1 8 0.1354 0.3646 0.0000 1 Rh Rh2 16 0.1493 0.3507 0.3314 1 Rh Rh3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003153858
YZnIn
data_[Y4Zn4In4] 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 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Ima2] _cell_length_a [4.7047] _cell_length_b [8.0730] _cell_length_c [7.2835] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [46] _chemical_formula_structural [YZnIn] _chemical_formula_sum '[Y4 Zn4 In4]' _cell_volume [276.6364] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.2500 0.2295 0.8291 1 Zn Zn1 4 0.2500 0.5666 0.0447 1 In In2 4 0.2500 0.6008 0.6034 1 ]
OQMD
1563092
LaYb2PrSb2
data_[La2Yb4Pr2Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Yb 1.1000 1.7500 1.0840 Pr 1.1300 1.8500 1.0600 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [4.6682] _cell_length_b [4.6682] _cell_length_c [17.2489] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [LaYb2PrSb2] _chemical_formula_sum '[La2 Yb4 Pr2 Sb4]' _cell_volume [375.8821] _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 [ Yb Yb0 4 0.0000 0.5000 0.0006 1 La La1 2 0.0000 0.0000 0.3220 1 Pr Pr2 2 0.0000 0.0000 0.6776 1 Sb Sb3 2 0.0000 0.0000 0.1332 1 Sb Sb4 2 0.0000 0.0000 0.8660 1 ]
OQMD
755322
PuTi
data_[Pu4Ti4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Ti 1.5400 1.4000 0.8517 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [2.7185] _cell_length_b [4.4627] _cell_length_c [11.4125] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [PuTi] _chemical_formula_sum '[Pu4 Ti4]' _cell_volume [138.4518] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 2 0.0000 0.0000 0.0884 1 Pu Pu1 2 0.0000 0.5000 0.1770 1 Ti Ti2 2 0.0000 0.0000 0.5605 1 Ti Ti3 2 0.0000 0.5000 0.6691 1 ]
ALEX_PBE
agm001437867
BaSrY2Os
data_[Ba1Sr1Y2Os1] 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 Y 1.2200 1.8000 1.0400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5158] _cell_length_b [5.5158] _cell_length_c [6.1170] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaSrY2Os] _chemical_formula_sum '[Ba1 Sr1 Y2 Os1]' _cell_volume [186.1042] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.5000 1 Sr Sr1 1 0.0000 0.0000 0.5000 1 Y Y2 2 0.0000 0.5000 0.0000 1 Os Os3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003018367
In(SiPd)2
data_[In2Si4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Si 1.9000 1.1000 0.5400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.7764] _cell_length_b [7.7764] _cell_length_c [2.7662] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [In(SiPd)2] _chemical_formula_sum '[In2 Si4 Pd4]' _cell_volume [167.2813] _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 [ In In0 2 0.0000 0.0000 0.0000 1 Si Si1 4 0.1215 0.3785 0.0000 1 Pd Pd2 4 0.1687 0.6687 0.5000 1 ]
MP
mp-7384
SmF3
data_[Sm4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.6791] _cell_length_b [7.1011] _cell_length_c [4.4603] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [SmF3] _chemical_formula_sum '[Sm4 F12]' _cell_volume [211.5453] _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 0.1318 0.7500 0.5648 1 F F1 8 0.1641 0.0641 0.3868 1 F F2 4 0.0196 0.2500 0.9209 1 ]
OQMD
540154
LiDyW2
data_[Li4Dy4W8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Dy 1.2200 1.7500 1.1310 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5491] _cell_length_b [6.5491] _cell_length_c [6.5491] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LiDyW2] _chemical_formula_sum '[Li4 Dy4 W8]' _cell_volume [280.8896] _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 Dy Dy1 4 0.0000 0.0000 0.5000 1 W W2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001642443
CaLa2RuAu
data_[Ca1La2Ru1Au1] 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 Ru 2.2000 1.3000 0.6610 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3008] _cell_length_b [5.3008] _cell_length_c [5.6041] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaLa2RuAu] _chemical_formula_sum '[Ca1 La2 Ru1 Au1]' _cell_volume [157.4634] _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 La La1 2 0.0000 0.5000 0.0000 1 Ru Ru2 1 0.0000 0.0000 0.0000 1 Au Au3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003960494
ScBeOs2
data_[Sc2Be2Os4] 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 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.9129] _cell_length_b [2.9305] _cell_length_c [4.6947] _cell_angle_alpha [90.0000] _cell_angle_beta [111.9080] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [ScBeOs2] _chemical_formula_sum '[Sc2 Be2 Os4]' _cell_volume [113.7677] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.0000 0.5000 1 Be Be1 2 0.0000 0.5000 0.0000 1 Os Os2 4 0.2201 0.0000 0.2086 1 ]
OQMD
881735
LiPuRh
data_[Li4Pu4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pu 1.2800 1.7500 0.9675 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0360] _cell_length_b [6.0360] _cell_length_c [6.0360] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiPuRh] _chemical_formula_sum '[Li4 Pu4 Rh4]' _cell_volume [219.9070] _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 Pu Pu1 4 0.2500 0.2500 0.7500 1 Rh Rh2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005774051
Ce2ZnCo
data_[Ce8Zn4Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Zn 1.6500 1.3500 0.8800 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.4769] _cell_length_b [6.0600] _cell_length_c [6.7726] _cell_angle_alpha [90.0000] _cell_angle_beta [93.9623] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Ce2ZnCo] _chemical_formula_sum '[Ce8 Zn4 Co4]' _cell_volume [347.0762] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0944 0.1211 0.3025 1 Ce Ce1 4 0.3405 0.6391 0.1477 1 Zn Zn2 4 0.3723 0.1328 0.0340 1 Co Co3 4 0.1258 0.6266 0.4412 1 ]
ALEX_PBE
agm006085990
Tb5PrEr7
data_[Tb10Pr2Er14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [6.6686] _cell_length_b [11.0381] _cell_length_c [11.5413] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Tb5PrEr7] _chemical_formula_sum '[Tb10 Pr2 Er14]' _cell_volume [849.5351] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.2328 0.2709 0.7674 1 Tb Tb1 2 0.0000 0.0000 0.7707 1 Pr Pr2 2 0.0000 0.5000 0.9699 1 Er Er3 4 0.0000 0.1682 0.0192 1 Er Er4 4 0.0000 0.1687 0.5177 1 Er Er5 2 0.0000 0.0000 0.2656 1 Er Er6 2 0.0000 0.5000 0.2732 1 Er Er7 2 0.0000 0.5000 0.5773 1 ]
ALEX_PBE
agm003694617
Mg(CdHg)6
data_[Mg1Cd6Hg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [6.2444] _cell_length_b [6.2444] _cell_length_c [9.5506] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Mg(CdHg)6] _chemical_formula_sum '[Mg1 Cd6 Hg6]' _cell_volume [322.5116] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.0000 0.0000 0.0000 1 Cd Cd1 6 0.0000 0.5000 0.2484 1 Hg Hg2 2 0.0000 0.0000 0.3375 1 Hg Hg3 2 0.3333 0.6667 0.0000 1 Hg Hg4 2 0.3333 0.6667 0.5000 1 ]
ALEX_PBE
agm003492290
Pu6Ge2H
data_[Pu12Ge4H2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Ge 2.0100 1.2500 0.7700 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.8889] _cell_length_b [8.8296] _cell_length_c [8.9027] _cell_angle_alpha [90.0000] _cell_angle_beta [128.1670] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Pu6Ge2H] _chemical_formula_sum '[Pu12 Ge4 H2]' _cell_volume [363.9465] _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 [ Pu Pu0 4 0.1329 0.2370 0.0148 1 Pu Pu1 4 0.2064 0.5526 0.8319 1 Pu Pu2 4 0.3106 0.6955 0.4954 1 Ge Ge3 4 0.3378 0.5354 0.2176 1 H H4 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003298728
Tl5In
data_[Tl5In1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9686] _cell_length_b [3.9686] _cell_length_c [11.5703] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tl5In] _chemical_formula_sum '[Tl5 In1]' _cell_volume [182.2299] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.0000 0.3402 1 Tl Tl1 2 0.5000 0.5000 0.1711 1 Tl Tl2 1 0.0000 0.0000 0.0000 1 In In3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm002845286
Li2LaBr
data_[Li8La4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.4460] _cell_length_b [8.4460] _cell_length_c [6.0748] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Li2LaBr] _chemical_formula_sum '[Li8 La4 Br4]' _cell_volume [433.3469] _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 0.1835 0.7500 0.6250 1 La La1 4 0.0000 0.0000 0.0000 1 Br Br2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002843261
KNbI2
data_[K4Nb4I8] 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 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.7596] _cell_length_b [6.7596] _cell_length_c [16.4939] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [KNbI2] _chemical_formula_sum '[K4 Nb4 I8]' _cell_volume [753.6445] _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 Nb Nb1 4 0.0000 0.0000 0.0000 1 I I2 8 0.1743 0.2500 0.1250 1 ]
OQMD
447268
Li2PaNb
data_[Li8Pa4Nb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pa 1.5000 1.8000 1.0400 Nb 1.6000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5419] _cell_length_b [6.5419] _cell_length_c [6.5419] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Li2PaNb] _chemical_formula_sum '[Li8 Pa4 Nb4]' _cell_volume [279.9719] _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 0.2500 0.2500 0.2500 1 Pa Pa1 4 0.0000 0.0000 0.0000 1 Nb Nb2 4 0.0000 0.0000 0.5000 1 ]
OQMD
579615
PaSiPd
data_[Pa4Si4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Si 1.9000 1.1000 0.5400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3829] _cell_length_b [6.3829] _cell_length_c [6.3829] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PaSiPd] _chemical_formula_sum '[Pa4 Si4 Pd4]' _cell_volume [260.0469] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 4 0.0000 0.0000 0.0000 1 Si Si1 4 0.2500 0.2500 0.2500 1 Pd Pd2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001332741
LaErCuSn
data_[La4Er4Cu4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Er 1.2400 1.7500 1.0300 Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4581] _cell_length_b [7.4581] _cell_length_c [7.4581] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaErCuSn] _chemical_formula_sum '[La4 Er4 Cu4 Sn4]' _cell_volume [414.8482] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.2500 0.2500 0.2500 1 Er Er1 4 0.2500 0.2500 0.7500 1 Cu Cu2 4 0.0000 0.0000 0.5000 1 Sn Sn3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002990760
Li(InOs)2
data_[Li2In4Os4] 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 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.9762] _cell_length_b [7.9762] _cell_length_c [2.9561] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Li(InOs)2] _chemical_formula_sum '[Li2 In4 Os4]' _cell_volume [188.0642] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.0000 1 In In1 4 0.1835 0.6835 0.5000 1 Os Os2 4 0.1107 0.3893 0.0000 1 ]
ALEX_PBE
agm002222275
MnFeAs
data_[Mn4Fe4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.9639] _cell_length_b [3.7339] _cell_length_c [7.0048] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [MnFeAs] _chemical_formula_sum '[Mn4 Fe4 As4]' _cell_volume [155.9851] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0299 0.7500 0.6797 1 Fe Fe1 4 0.1551 0.7500 0.0604 1 As As2 4 0.2318 0.2500 0.8755 1 ]
ALEX_PBE
agm004522901
Pa2AlSi3Rh4
data_[Pa2Al1Si3Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.0634] _cell_length_b [4.0634] _cell_length_c [10.1980] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Pa2AlSi3Rh4] _chemical_formula_sum '[Pa2 Al1 Si3 Rh4]' _cell_volume [168.3826] _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 [ Pa Pa0 2 0.0000 0.5000 0.7489 1 Al Al1 1 0.0000 0.0000 0.0000 1 Si Si2 2 0.0000 0.5000 0.3702 1 Si Si3 1 0.5000 0.5000 0.0000 1 Rh Rh4 2 0.0000 0.5000 0.1380 1 Rh Rh5 1 0.0000 0.0000 0.5000 1 Rh Rh6 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003350786
Pm3Al2Ga7
data_[Pm6Al4Ga14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Al 1.6100 1.2500 0.6750 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.2595] _cell_length_b [27.4691] _cell_length_c [4.2786] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Pm3Al2Ga7] _chemical_formula_sum '[Pm6 Al4 Ga14]' _cell_volume [500.6105] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.1839 0.0000 1 Pm Pm1 2 0.0000 0.5000 0.5000 1 Al Al2 4 0.0000 0.3629 0.5000 1 Ga Ga3 4 0.0000 0.0833 0.5000 1 Ga Ga4 4 0.0000 0.2723 0.5000 1 Ga Ga5 4 0.0000 0.4175 0.0000 1 Ga Ga6 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004581398
Tl2Ni2RhO6
data_[Tl4Ni4Rh2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ni 1.9100 1.3500 0.7400 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.3581] _cell_length_b [9.2897] _cell_length_c [6.0364] _cell_angle_alpha [90.0000] _cell_angle_beta [105.8570] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tl2Ni2RhO6] _chemical_formula_sum '[Tl4 Ni4 Rh2 O12]' _cell_volume [289.0246] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.0000 0.1684 0.0000 1 Ni Ni1 4 0.0000 0.3363 0.5000 1 Rh Rh2 2 0.0000 0.0000 0.5000 1 O O3 8 0.2064 0.1660 0.6851 1 O O4 4 0.2435 0.5000 0.6903 1 ]
ALEX_PBE
agm004089091
Co2NiBr
data_[Co4Ni2Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8044] _cell_length_b [3.8044] _cell_length_c [7.2784] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Co2NiBr] _chemical_formula_sum '[Co4 Ni2 Br2]' _cell_volume [105.3439] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 4 0.0000 0.5000 0.2500 1 Ni Ni1 2 0.0000 0.0000 0.5000 1 Br Br2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005943794
Ho(NiRh2)2
data_[Ho2Ni4Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Ni 1.9100 1.3500 0.7400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.5170] _cell_length_b [6.5170] _cell_length_c [4.9901] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ho(NiRh2)2] _chemical_formula_sum '[Ho2 Ni4 Rh8]' _cell_volume [211.9318] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.0000 0.0000 0.0000 1 Ni Ni1 4 0.0000 0.5000 0.2500 1 Rh Rh2 8 0.1992 0.1992 0.5000 1 ]
ALEX_PBE
agm003588908
U4Ga12Sn
data_[U8Ga24Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Ga 1.8100 1.3000 0.7600 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [8.7512] _cell_length_b [8.7512] _cell_length_c [8.7512] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [U4Ga12Sn] _chemical_formula_sum '[U8 Ga24 Sn2]' _cell_volume [670.1960] _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 [ U U0 8 0.2500 0.2500 0.2500 1 Ga Ga1 12 0.0000 0.0000 0.3147 1 Ga Ga2 12 0.0000 0.2500 0.5000 1 Sn Sn3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003533726
Hf8CoBi2
data_[Hf16Co2Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Co 1.8800 1.3500 0.7683 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.4442] _cell_length_b [4.2173] _cell_length_c [6.7294] _cell_angle_alpha [90.0000] _cell_angle_beta [93.8346] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Hf8CoBi2] _chemical_formula_sum '[Hf16 Co2 Bi4]' _cell_volume [493.9578] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.0178 0.0000 0.2530 1 Hf Hf1 4 0.0929 0.5000 0.5416 1 Hf Hf2 4 0.1298 0.5000 0.0787 1 Hf Hf3 4 0.2017 0.0000 0.3547 1 Co Co4 2 0.0000 0.5000 0.0000 1 Bi Bi5 4 0.1877 0.0000 0.8041 1 ]
OQMD
1026054
PmSnAsO
data_[Pm2Sn2As2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sn 1.9600 1.4500 0.8300 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [5.6727] _cell_length_b [5.6727] _cell_length_c [5.3753] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [PmSnAsO] _chemical_formula_sum '[Pm2 Sn2 As2 O2]' _cell_volume [172.9710] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.0000 0.5000 1 Sn Sn1 2 0.0000 0.5000 0.9880 1 As As2 2 0.0000 0.5000 0.4850 1 O O3 2 0.0000 0.0000 0.0000 1 ]
OQMD
569891
NaInRe
data_[Na4In4Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 In 1.7800 1.5500 0.9400 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5248] _cell_length_b [6.5248] _cell_length_c [6.5248] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaInRe] _chemical_formula_sum '[Na4 In4 Re4]' _cell_volume [277.7812] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.2500 0.2500 0.2500 1 In In1 4 0.0000 0.0000 0.0000 1 Re Re2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004981922
La2Pr6DyHo
data_[La8Pr24Dy4Ho4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.2563] _cell_length_b [15.3619] _cell_length_c [10.1867] _cell_angle_alpha [90.0000] _cell_angle_beta [100.4903] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [La2Pr6DyHo] _chemical_formula_sum '[La8 Pr24 Dy4 Ho4]' _cell_volume [1424.2788] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 8 0.2407 0.0483 0.0413 1 Pr Pr1 8 0.0669 0.1892 0.4444 1 Pr Pr2 8 0.1035 0.3993 0.6212 1 Pr Pr3 8 0.2006 0.2179 0.8104 1 Dy Dy4 4 0.0000 0.0126 0.7500 1 Ho Ho5 4 0.0000 0.4050 0.2500 1 ]
MP
mp-1199522
Er2(Ni5B3)3
data_[Er16Ni120B72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ni 1.9100 1.3500 0.7400 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [15.8333] _cell_length_b [11.5491] _cell_length_c [11.2233] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Er2(Ni5B3)3] _chemical_formula_sum '[Er16 Ni120 B72]' _cell_volume [2052.3009] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 8 0.0000 0.2404 0.4580 1 Er Er1 8 0.2500 0.0593 0.2500 1 Ni Ni2 16 0.0792 0.0901 0.3067 1 Ni Ni3 16 0.0967 0.0856 0.8398 1 Ni Ni4 16 0.1071 0.1369 0.0968 1 Ni Ni5 16 0.1159 0.3883 0.1180 1 Ni Ni6 16 0.1696 0.2235 0.4154 1 Ni Ni7 16 0.2371 0.3996 0.4700 1 Ni Ni8 8 0.0000 0.2338 0.7121 1 Ni Ni9 8 0.2500 0.1807 0.7500 1 Ni Ni10 4 0.0000 0.0000 0.0000 1 Ni Ni11 4 0.0000 0.0000 0.5000 1 B B12 16 0.1291 0.2492 0.7448 1 B B13 16 0.1477 0.0544 0.4492 1 B B14 16 0.2007 0.2497 0.6002 1 B B15 8 0.0000 0.0481 0.1720 1 B B16 8 0.0000 0.0567 0.6995 1 B B17 8 0.1353 0.0000 0.0000 1 ]
ALEX_PBE
agm003326113
Ba2Cu2Br7
data_[Ba4Cu4Br14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cu 1.9000 1.3500 0.8200 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.1271] _cell_length_b [12.7584] _cell_length_c [6.7814] _cell_angle_alpha [90.0000] _cell_angle_beta [99.7189] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ba2Cu2Br7] _chemical_formula_sum '[Ba4 Cu4 Br14]' _cell_volume [863.6229] _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 0.0000 0.2973 0.5000 1 Cu Cu1 4 0.2253 0.0000 0.9221 1 Br Br2 8 0.2483 0.1632 0.7406 1 Br Br3 4 0.1155 0.5000 0.7643 1 Br Br4 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003729154
PrHfGa3
data_[Pr4Hf4Ga12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Hf 1.3000 1.5500 0.8500 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1067] _cell_length_b [25.2236] _cell_length_c [4.1011] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [PrHfGa3] _chemical_formula_sum '[Pr4 Hf4 Ga12]' _cell_volume [424.8082] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.0776 0.7500 1 Hf Hf1 4 0.0000 0.2064 0.2500 1 Ga Ga2 4 0.0000 0.3152 0.2500 1 Ga Ga3 4 0.0000 0.3741 0.7500 1 Ga Ga4 4 0.0000 0.4742 0.7500 1 ]
ALEX_PBE
agm004270695
La2TaIn
data_[La4Ta2In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ta 1.5000 1.4500 0.8200 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.7784] _cell_length_b [4.7784] _cell_length_c [9.5738] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [La2TaIn] _chemical_formula_sum '[La4 Ta2 In2]' _cell_volume [218.5974] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.5000 0.2500 1 Ta Ta1 2 0.0000 0.0000 0.5000 1 In In2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003570484
Pr(Dy2Tm)3
data_[Pr4Dy24Tm12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [10.6979] _cell_length_b [19.2101] _cell_length_c [6.2218] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Pr(Dy2Tm)3] _chemical_formula_sum '[Pr4 Dy24 Tm12]' _cell_volume [1278.6394] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.2881 0.2005 1 Dy Dy1 8 0.1696 0.0429 0.5045 1 Dy Dy2 8 0.2291 0.2896 0.8573 1 Dy Dy3 4 0.0000 0.1892 0.6418 1 Dy Dy4 4 0.0000 0.4503 0.9147 1 Tm Tm5 8 0.1836 0.3927 0.4486 1 Tm Tm6 4 0.0000 0.1140 0.1075 1 ]
ALEX_PBE
agm001036033
ErAgPb
data_[Er6Ag6Pb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ag 1.9300 1.6000 1.0867 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.7024] _cell_length_b [4.7024] _cell_length_c [25.9512] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ErAgPb] _chemical_formula_sum '[Er6 Ag6 Pb6]' _cell_volume [496.9626] _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 [ Er Er0 6 0.0000 0.0000 0.4366 1 Ag Ag1 6 0.0000 0.0000 0.1675 1 Pb Pb2 6 0.0000 0.0000 0.3020 1 ]
ALEX_PBE
agm004741907
TbPr2Sm2Er
data_[Tb2Pr4Sm4Er2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [7.0930] _cell_length_b [5.7185] _cell_length_c [9.9093] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [TbPr2Sm2Er] _chemical_formula_sum '[Tb2 Pr4 Sm4 Er2]' _cell_volume [401.9365] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.2500 0.0000 0.8417 1 Pr Pr1 2 0.0000 0.0000 0.5000 1 Pr Pr2 2 0.2500 0.5000 0.3224 1 Sm Sm3 2 0.2500 0.0000 0.1677 1 Sm Sm4 2 0.2500 0.5000 0.6640 1 Er Er5 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003553392
Pm4RuPb3
data_[Pm4Ru1Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ru 2.2000 1.3000 0.6610 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.4858] _cell_length_b [4.5442] _cell_length_c [11.4096] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Pm4RuPb3] _chemical_formula_sum '[Pm4 Ru1 Pb3]' _cell_volume [232.5794] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 1 0.0000 0.0000 0.1330 1 Pm Pm1 1 0.0000 0.5000 0.8880 1 Pm Pm2 1 0.5000 0.0000 0.6376 1 Pm Pm3 1 0.5000 0.5000 0.3242 1 Ru Ru4 1 0.5000 0.5000 0.0849 1 Pb Pb5 1 0.0000 0.0000 0.4076 1 Pb Pb6 1 0.0000 0.5000 0.6016 1 Pb Pb7 1 0.5000 0.0000 0.9231 1 ]
ALEX_PBE
agm005017407
PrScTiPt2
data_[Pr2Sc2Ti2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sc 1.3600 1.6000 0.8850 Ti 1.5400 1.4000 0.8517 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.4594] _cell_length_b [4.4594] _cell_length_c [10.9037] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [PrScTiPt2] _chemical_formula_sum '[Pr2 Sc2 Ti2 Pt4]' _cell_volume [216.8345] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.0000 0.0000 1 Sc Sc1 2 0.0000 0.5000 0.2500 1 Ti Ti2 2 0.0000 0.5000 0.7500 1 Pt Pt3 4 0.0000 0.0000 0.3778 1 ]
ALEX_PBE
agm005844729
CeHgCl3
data_[Ce6Hg6Cl18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Hg 2.0000 1.5000 1.2450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [7.3845] _cell_length_b [7.3845] _cell_length_c [29.0403] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [CeHgCl3] _chemical_formula_sum '[Ce6 Hg6 Cl18]' _cell_volume [1371.4313] _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 [ Ce Ce0 6 0.0000 0.0000 0.3327 1 Hg Hg1 6 0.0000 0.0000 0.1596 1 Cl Cl2 18 0.0019 0.6247 0.0524 1 ]
OQMD
1411272
Rb2Si(HO)6
data_[Rb6Si3H18O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [6.4674] _cell_length_b [6.4674] _cell_length_c [12.2976] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Rb2Si(HO)6] _chemical_formula_sum '[Rb6 Si3 H18 O18]' _cell_volume [445.4560] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 6 0.0000 0.0000 0.2934 1 Si Si1 3 0.0000 0.0000 0.0000 1 H H2 18 0.0377 0.4441 0.7953 1 O O3 18 0.0728 0.5849 0.7517 1 ]
ALEX_PBE
agm001724396
BaSnIN2
data_[Ba1Sn1I1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sn 1.9600 1.4500 0.8300 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5356] _cell_length_b [4.5356] _cell_length_c [5.9724] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaSnIN2] _chemical_formula_sum '[Ba1 Sn1 I1 N2]' _cell_volume [122.8647] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.5000 1 Sn Sn1 1 0.0000 0.0000 0.0000 1 I I2 1 0.0000 0.0000 0.5000 1 N N3 2 0.0000 0.5000 0.0000 1 ]
ALEX_SCAN
agm002349710
Ho(PRh)2
data_[Ho2P4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.0417] _cell_length_b [4.0417] _cell_length_c [9.4144] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [Ho(PRh)2] _chemical_formula_sum '[Ho2 P4 Rh4]' _cell_volume [153.7901] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.0000 0.5000 0.2427 1 P P1 2 0.0000 0.0000 0.0000 1 P P2 2 0.0000 0.5000 0.6397 1 Rh Rh3 2 0.0000 0.0000 0.5000 1 Rh Rh4 2 0.0000 0.5000 0.8837 1 ]
ALEX_PBE
agm005915642
Nd(Pd4Pb)3
data_[Nd1Pd12Pb3] 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 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1406] _cell_length_b [4.1406] _cell_length_c [16.4752] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Nd(Pd4Pb)3] _chemical_formula_sum '[Nd1 Pd12 Pb3]' _cell_volume [282.4579] _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 1 0.0000 0.0000 0.0000 1 Pd Pd1 4 0.0000 0.5000 0.1297 1 Pd Pd2 4 0.0000 0.5000 0.3762 1 Pd Pd3 2 0.5000 0.5000 0.2534 1 Pd Pd4 1 0.5000 0.5000 0.0000 1 Pd Pd5 1 0.5000 0.5000 0.5000 1 Pb Pb6 2 0.0000 0.0000 0.2529 1 Pb Pb7 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005512960
AlAs2
data_[Al4As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.2886] _cell_length_b [5.2886] _cell_length_c [11.1561] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [AlAs2] _chemical_formula_sum '[Al4 As8]' _cell_volume [270.2294] _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 0.3333 0.6667 0.9568 1 As As1 6 0.1560 0.3120 0.7500 1 As As2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005841989
Er2PdPt9
data_[Er2Pd1Pt9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0492] _cell_length_b [4.0492] _cell_length_c [12.2271] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Er2PdPt9] _chemical_formula_sum '[Er2 Pd1 Pt9]' _cell_volume [200.4722] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 2 0.0000 0.0000 0.3304 1 Pd Pd1 1 0.0000 0.0000 0.0000 1 Pt Pt2 4 0.0000 0.5000 0.1609 1 Pt Pt3 2 0.0000 0.5000 0.5000 1 Pt Pt4 2 0.5000 0.5000 0.3305 1 Pt Pt5 1 0.5000 0.5000 0.0000 1 ]
MP
mp-20739
DyGePt
data_[Dy4Ge4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ge 2.0100 1.2500 0.7700 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.0336] _cell_length_b [4.3736] _cell_length_c [7.6515] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [DyGePt] _chemical_formula_sum '[Dy4 Ge4 Pt4]' _cell_volume [235.3787] _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 [ Dy Dy0 4 0.0024 0.7500 0.2965 1 Ge Ge1 4 0.1894 0.7500 0.9116 1 Pt Pt2 4 0.2052 0.2500 0.0850 1 ]
ALEX_PBE
agm001029837
RbPmSe
data_[Rb12Pm12Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pm 1.1300 1.8500 1.1100 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Ima2] _cell_length_a [11.1529] _cell_length_b [19.0926] _cell_length_c [6.7655] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [46] _chemical_formula_structural [RbPmSe] _chemical_formula_sum '[Rb12 Pm12 Se12]' _cell_volume [1440.6373] _cell_formula_units_Z [12] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2500 0.1930 0.4863 1 Rb Rb1 4 0.2500 0.5897 0.5552 1 Rb Rb2 4 0.2500 0.6815 0.0844 1 Pm Pm3 8 0.0895 0.0790 0.9482 1 Pm Pm4 4 0.0000 0.0000 0.4479 1 Se Se5 8 0.0124 0.6456 0.7920 1 Se Se6 4 0.2500 0.0151 0.6338 1 ]
ALEX_PBE
agm003391679
Hf2Ga2Au
data_[Hf8Ga8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ga 1.8100 1.3000 0.7600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.2477] _cell_length_b [4.1537] _cell_length_c [9.7141] _cell_angle_alpha [90.0000] _cell_angle_beta [116.1631] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Hf2Ga2Au] _chemical_formula_sum '[Hf8 Ga8 Au4]' _cell_volume [371.1257] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.0074 0.0000 0.1873 1 Hf Hf1 4 0.1804 0.0000 0.5958 1 Ga Ga2 4 0.0406 0.5000 0.3921 1 Ga Ga3 4 0.1333 0.5000 0.0642 1 Au Au4 4 0.2141 0.5000 0.8374 1 ]
ALEX_PBE
agm002912318
Y2Be2In
data_[Y4Be4In2] 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 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.2786] _cell_length_b [3.2786] _cell_length_c [19.4426] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Y2Be2In] _chemical_formula_sum '[Y4 Be4 In2]' _cell_volume [208.9980] _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 [ Y Y0 4 0.0000 0.0000 0.3808 1 Be Be1 4 0.0000 0.5000 0.2500 1 In In2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002590374
SrSc3Ti
data_[Sr1Sc3Ti1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sc 1.3600 1.6000 0.8850 Ti 1.5400 1.4000 0.8517 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.0851] _cell_length_b [5.0851] _cell_length_c [5.0851] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SrSc3Ti] _chemical_formula_sum '[Sr1 Sc3 Ti1]' _cell_volume [131.4940] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.0000 1 Sc Sc1 3 0.0000 0.0000 0.5000 1 Ti Ti2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005847583
Dy2AsI2
data_[Dy6As3I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 As 2.1800 1.1500 0.6600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.1807] _cell_length_b [4.1807] _cell_length_c [34.8248] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Dy2AsI2] _chemical_formula_sum '[Dy6 As3 I6]' _cell_volume [527.1211] _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 [ Dy Dy0 6 0.0000 0.0000 0.3774 1 As As1 3 0.0000 0.0000 0.0000 1 I I2 6 0.0000 0.0000 0.2313 1 ]
MP
mp-1096711
YCdCu2
data_[Y2Cd2Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Cd 1.6900 1.5500 1.0900 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [10.8166] _cell_length_b [11.5096] _cell_length_c [16.3415] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [YCdCu2] _chemical_formula_sum '[Y2 Cd2 Cu4]' _cell_volume [2034.4248] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.0000 0.0000 1 Cd Cd1 2 0.0000 0.5000 0.5000 1 Cu Cu2 4 0.2479 0.0000 0.0000 1 ]
OQMD
1282977
DyTl3(AsS4)2
data_[Dy4Tl12As8S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Tl 1.6200 1.9000 1.3325 As 2.1800 1.1500 0.6600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.3907] _cell_length_b [18.8092] _cell_length_c [9.0763] _cell_angle_alpha [90.0000] _cell_angle_beta [117.6078] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [DyTl3(AsS4)2] _chemical_formula_sum '[Dy4 Tl12 As8 S32]' _cell_volume [1571.9075] _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 [ Dy Dy0 4 0.0000 0.2447 0.2500 1 Tl Tl1 4 0.0000 0.0034 0.7500 1 Tl Tl2 4 0.0000 0.2525 0.7500 1 Tl Tl3 4 0.0000 0.5000 0.0000 1 As As4 8 0.2167 0.8759 0.0997 1 S S5 8 0.0189 0.1465 0.0292 1 S S6 8 0.1819 0.6772 0.6573 1 S S7 8 0.1983 0.3270 0.5565 1 S S8 8 0.2493 0.4894 0.3745 1 ]
OQMD
736987
LiTcAg2
data_[Li4Tc4Ag8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tc 1.9000 1.3500 0.7417 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3771] _cell_length_b [6.3771] _cell_length_c [6.3771] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiTcAg2] _chemical_formula_sum '[Li4 Tc4 Ag8]' _cell_volume [259.3403] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2500 0.2500 0.7500 1 Tc Tc1 4 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.0000 0.0000 0.5000 1 Ag Ag3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm002100918
MnPt
data_[Mn2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [2.6646] _cell_length_b [3.5678] _cell_length_c [5.6396] _cell_angle_alpha [90.0000] _cell_angle_beta [91.5258] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [MnPt] _chemical_formula_sum '[Mn2 Pt2]' _cell_volume [53.5943] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.2044 0.7500 0.0936 1 Pt Pt1 2 0.2557 0.7500 0.6501 1 ]
ALEX_SCAN
agm002818941
CoSb2Se
data_[Co4Sb8Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.9332] _cell_length_b [5.9332] _cell_length_c [11.8597] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [CoSb2Se] _chemical_formula_sum '[Co4 Sb8 Se4]' _cell_volume [417.4997] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 4 0.0000 0.0000 0.5000 1 Sb Sb1 8 0.1808 0.2500 0.6250 1 Se Se2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001078811
Cs4Ag2Au
data_[Cs8Ag4Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ag 1.9300 1.6000 1.0867 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [7.1057] _cell_length_b [7.1057] _cell_length_c [17.4447] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cs4Ag2Au] _chemical_formula_sum '[Cs8 Ag4 Au2]' _cell_volume [880.7934] _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 4 0.0000 0.0000 0.2029 1 Cs Cs1 4 0.0000 0.5000 0.0000 1 Ag Ag2 4 0.0000 0.0000 0.4176 1 Au Au3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004886820
PaZn2RuO8
data_[Pa2Zn4Ru2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.6386] _cell_length_b [6.7721] _cell_length_c [6.5291] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [PaZn2RuO8] _chemical_formula_sum '[Pa2 Zn4 Ru2 O16]' _cell_volume [293.5335] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 2 0.0000 0.0000 0.0000 1 Zn Zn1 4 0.0000 0.5000 0.2570 1 Ru Ru2 2 0.0000 0.0000 0.5000 1 O O3 8 0.0000 0.1929 0.2778 1 O O4 4 0.1929 0.5000 0.0000 1 O O5 4 0.2196 0.5000 0.5000 1 ]
ALEX_PBE
agm006019593
Ca4HgBi2
data_[Ca12Hg3Bi6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Hg 2.0000 1.5000 1.2450 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.4533] _cell_length_b [5.4533] _cell_length_c [26.8198] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ca4HgBi2] _chemical_formula_sum '[Ca12 Hg3 Bi6]' _cell_volume [690.7319] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 6 0.0000 0.0000 0.1239 1 Ca Ca1 6 0.0000 0.0000 0.3737 1 Hg Hg2 3 0.0000 0.0000 0.0000 1 Bi Bi3 6 0.0000 0.0000 0.2463 1 ]
ALEX_PBE
agm003490613
Li6In2Hg
data_[Li6In2Hg1] 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 [P6/mmm] _cell_length_a [8.0466] _cell_length_b [8.0466] _cell_length_c [2.9183] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Li6In2Hg] _chemical_formula_sum '[Li6 In2 Hg1]' _cell_volume [163.6423] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 6 0.0000 0.3316 0.5000 1 In In1 2 0.3333 0.6667 0.0000 1 Hg Hg2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001654626
NaLi2CuH
data_[Na1Li2Cu1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0701] _cell_length_b [4.0701] _cell_length_c [4.4977] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaLi2CuH] _chemical_formula_sum '[Na1 Li2 Cu1 H1]' _cell_volume [74.5075] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.5000 1 Li Li1 2 0.0000 0.5000 0.0000 1 Cu Cu2 1 0.5000 0.5000 0.5000 1 H H3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002271531
Lu3CdFe2
data_[Lu3Cd1Fe2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Cd 1.6900 1.5500 1.0900 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2839] _cell_length_b [3.2839] _cell_length_c [10.9529] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Lu3CdFe2] _chemical_formula_sum '[Lu3 Cd1 Fe2]' _cell_volume [118.1139] _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 [ Lu Lu0 2 0.5000 0.5000 0.2903 1 Lu Lu1 1 0.5000 0.5000 0.0000 1 Cd Cd2 1 0.0000 0.0000 0.5000 1 Fe Fe3 2 0.0000 0.0000 0.1526 1 ]
OQMD
1671487
Dy3MgCd2InGa2
data_[Dy6Mg2Cd4In2Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.5222] _cell_length_b [12.6431] _cell_length_c [7.3014] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Dy3MgCd2InGa2] _chemical_formula_sum '[Dy6 Mg2 Cd4 In2 Ga4]' _cell_volume [417.4535] _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 0.2196 0.7804 1 Dy Dy1 2 0.0000 0.0000 0.4350 1 Mg Mg2 2 0.5000 0.0000 0.7531 1 Cd Cd3 4 0.5000 0.1273 0.1263 1 In In4 2 0.0000 0.0000 0.9963 1 Ga Ga5 4 0.5000 0.1641 0.5011 1 ]
ALEX_PBE
agm001667452
AlCrHIr2
data_[Al1Cr1H1Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cr 1.6600 1.4000 0.9400 H 2.2000 0.2500 0.0000 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0064] _cell_length_b [4.0064] _cell_length_c [3.6691] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AlCrHIr2] _chemical_formula_sum '[Al1 Cr1 H1 Ir2]' _cell_volume [58.8934] _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 0.5000 0.5000 0.5000 1 Cr Cr1 1 0.0000 0.0000 0.5000 1 Ir Ir2 2 0.0000 0.5000 0.0000 1 H H3 1 0.0000 0.0000 0.0000 1 ]
OQMD
495100
Dy2SbPb
data_[Dy8Sb4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Sb 2.0500 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.6138] _cell_length_b [7.6138] _cell_length_c [7.6138] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Dy2SbPb] _chemical_formula_sum '[Dy8 Sb4 Pb4]' _cell_volume [441.3713] _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 [ Dy Dy0 8 0.2500 0.2500 0.2500 1 Sb Sb1 4 0.0000 0.0000 0.0000 1 Pb Pb2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002313318
YbNpSb
data_[Yb4Np4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Np 1.3600 1.7500 1.0000 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.3903] _cell_length_b [4.3903] _cell_length_c [17.5063] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [YbNpSb] _chemical_formula_sum '[Yb4 Np4 Sb4]' _cell_volume [337.4370] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 4 0.0000 0.0000 0.3242 1 Np Np1 4 0.0000 0.5000 0.0000 1 Sb Sb2 4 0.0000 0.0000 0.1368 1 ]
ALEX_PBE
agm003330878
Nd3Cu3Rh2
data_[Nd12Cu12Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Cu 1.9000 1.3500 0.8200 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1630] _cell_length_b [10.6423] _cell_length_c [15.5495] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Nd3Cu3Rh2] _chemical_formula_sum '[Nd12 Cu12 Rh8]' _cell_volume [688.9020] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 8 0.0000 0.3717 0.0875 1 Nd Nd1 4 0.0000 0.1019 0.2500 1 Cu Cu2 8 0.0000 0.0834 0.0524 1 Cu Cu3 4 0.0000 0.1799 0.7500 1 Rh Rh4 8 0.0000 0.3229 0.6191 1 ]
OQMD
440167
U2PaAg
data_[U8Pa4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Pa 1.5000 1.8000 1.0400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9510] _cell_length_b [6.9510] _cell_length_c [6.9510] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [U2PaAg] _chemical_formula_sum '[U8 Pa4 Ag4]' _cell_volume [335.8470] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 8 0.2500 0.2500 0.2500 1 Pa Pa1 4 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004065986
SrAsW
data_[Sr1As1W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 As 2.1800 1.1500 0.6600 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.3022] _cell_length_b [4.3022] _cell_length_c [4.7179] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [SrAsW] _chemical_formula_sum '[Sr1 As1 W1]' _cell_volume [75.6230] _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 0.6667 0.3333 0.0000 1 As As1 1 0.0000 0.0000 0.5000 1 W W2 1 0.3333 0.6667 0.5000 1 ]
ALEX_PBE
agm003116307
NaTlSn
data_[Na2Tl2Sn2] 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 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.3536] _cell_length_b [5.3536] _cell_length_c [6.8309] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [NaTlSn] _chemical_formula_sum '[Na2 Tl2 Sn2]' _cell_volume [169.5472] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.2527 1 Tl Tl1 2 0.3333 0.6667 0.9591 1 Sn Sn2 2 0.3333 0.6667 0.4714 1 ]
ALEX_PBE
agm003489481
Dy6In2Ag
data_[Dy12In4Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [9.9663] _cell_length_b [9.9663] _cell_length_c [5.0579] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [Dy6In2Ag] _chemical_formula_sum '[Dy12 In4 Ag2]' _cell_volume [502.3883] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 8 0.0230 0.6792 0.0000 1 Dy Dy1 4 0.1240 0.1240 0.5000 1 In In2 4 0.2019 0.7981 0.5000 1 Ag Ag3 2 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002153754
TbHBr2
data_[Tb2H2Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 H 2.2000 0.2500 0.0000 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.7936] _cell_length_b [3.7936] _cell_length_c [14.2235] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [TbHBr2] _chemical_formula_sum '[Tb2 H2 Br4]' _cell_volume [177.2684] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.2500 1 H H1 2 0.3333 0.6667 0.7500 1 Br Br2 4 0.3333 0.6667 0.1170 1 ]
ALEX_PBE
agm006036635
TmZr4Sc15
data_[Tm1Zr4Sc15] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Zr 1.3300 1.5500 0.8600 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5763] _cell_length_b [4.5763] _cell_length_c [23.0420] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TmZr4Sc15] _chemical_formula_sum '[Tm1 Zr4 Sc15]' _cell_volume [482.5673] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 1 0.0000 0.0000 0.0000 1 Zr Zr1 2 0.0000 0.0000 0.2022 1 Zr Zr2 2 0.0000 0.0000 0.4014 1 Sc Sc3 4 0.0000 0.5000 0.1067 1 Sc Sc4 4 0.0000 0.5000 0.3031 1 Sc Sc5 2 0.0000 0.5000 0.5000 1 Sc Sc6 2 0.5000 0.5000 0.2033 1 Sc Sc7 2 0.5000 0.5000 0.4010 1 Sc Sc8 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm004364616
ScTc2Pt
data_[Sc1Tc2Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Tc 1.9000 1.3500 0.7417 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.7213] _cell_length_b [4.1763] _cell_length_c [5.6971] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [ScTc2Pt] _chemical_formula_sum '[Sc1 Tc2 Pt1]' _cell_volume [64.7487] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.5000 0.5000 0.5000 1 Tc Tc1 2 0.0000 0.0000 0.2283 1 Pt Pt2 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm004781090
TbPa2MoC4
data_[Tb4Pa8Mo4C16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pa 1.5000 1.8000 1.0400 Mo 2.1600 1.4500 0.7750 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.6424] _cell_length_b [11.9084] _cell_length_c [11.8567] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [TbPa2MoC4] _chemical_formula_sum '[Tb4 Pa8 Mo4 C16]' _cell_volume [514.2890] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.3700 0.2500 1 Pa Pa1 8 0.0000 0.1310 0.0415 1 Mo Mo2 4 0.0000 0.3653 0.7500 1 C C3 8 0.0000 0.2427 0.6260 1 C C4 4 0.0000 0.0572 0.2500 1 C C5 4 0.0000 0.5000 0.0000 1 ]