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8.78k
ALEX_PBE
agm003600999
LiNdPd
data_[Li2Nd2Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nd 1.1400 1.8500 1.2765 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [4.6456] _cell_length_b [3.6798] _cell_length_c [8.5027] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [LiNdPd] _chemical_formula_sum '[Li2 Nd2 Pd2]' _cell_volume [145.3545] _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 0.2500 0.5000 0.4109 1 Nd Nd1 2 0.2500 0.0000 0.8160 1 Pd Pd2 2 0.2500 0.5000 0.1035 1 ]
ALEX_PBE
agm004266452
HgSbTe2
data_[Hg1Sb1Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.1919] _cell_length_b [4.3985] _cell_length_c [9.0241] _cell_angle_alpha [90.0000] _cell_angle_beta [92.9591] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [HgSbTe2] _chemical_formula_sum '[Hg1 Sb1 Te2]' _cell_volume [126.5253] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 1 0.0000 0.5000 0.5000 1 Sb Sb1 1 0.0000 0.5000 0.0000 1 Te Te2 2 0.0271 0.0000 0.2405 1 ]
ALEX_PBE
agm003831449
CuSbCl
data_[Cu2Sb2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Sb 2.0500 1.4500 0.8300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.3892] _cell_length_b [4.0808] _cell_length_c [10.8553] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [CuSbCl] _chemical_formula_sum '[Cu2 Sb2 Cl2]' _cell_volume [150.1362] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 2 0.0000 0.0000 0.2267 1 Sb Sb1 2 0.0000 0.0000 0.7703 1 Cl Cl2 2 0.0000 0.0000 0.0029 1 ]
ALEX_PBE
agm005198339
NaPaSeS
data_[Na3Pa3Se3S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pa 1.5000 1.8000 1.0400 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.9249] _cell_length_b [3.9249] _cell_length_c [22.2529] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [NaPaSeS] _chemical_formula_sum '[Na3 Pa3 Se3 S3]' _cell_volume [296.8754] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 3 0.0000 0.0000 0.0186 1 Pa Pa1 3 0.0000 0.0000 0.8547 1 Se Se2 3 0.0000 0.0000 0.4376 1 S S3 3 0.0000 0.0000 0.5969 1 ]
ALEX_PBE
agm003559997
Ag3BiS4
data_[Ag6Bi2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [5.8978] _cell_length_b [5.8978] _cell_length_c [11.7449] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [Ag3BiS4] _chemical_formula_sum '[Ag6 Bi2 S8]' _cell_volume [408.5426] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 4 0.0000 0.5000 0.2500 1 Ag Ag1 2 0.0000 0.0000 0.5000 1 Bi Bi2 2 0.0000 0.0000 0.0000 1 S S3 8 0.2445 0.2445 0.3719 1 ]
OQMD
1101762
KHoSO
data_[K2Ho2S2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ho 1.2300 1.7500 1.0410 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [4.3714] _cell_length_b [8.0018] _cell_length_c [6.3967] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [KHoSO] _chemical_formula_sum '[K2 Ho2 S2 O2]' _cell_volume [223.7483] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.5000 0.1946 0.6100 1 Ho Ho1 2 0.0000 0.3713 0.0420 1 S S2 2 0.5000 0.2005 0.1214 1 O O3 2 0.0000 0.4084 0.7176 1 ]
ALEX_PBE
agm003436958
Tm3ZrCd2
data_[Tm3Zr1Cd2] 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 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4435] _cell_length_b [3.4435] _cell_length_c [12.9575] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tm3ZrCd2] _chemical_formula_sum '[Tm3 Zr1 Cd2]' _cell_volume [153.6479] _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 2 0.5000 0.5000 0.3274 1 Tm Tm1 1 0.5000 0.5000 0.0000 1 Zr Zr2 1 0.0000 0.0000 0.5000 1 Cd Cd3 2 0.0000 0.0000 0.1609 1 ]
ALEX_SCAN
agm002219147
LiGdPd2
data_[Li4Gd4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Gd 1.2000 1.8000 1.0750 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5923] _cell_length_b [6.5923] _cell_length_c [6.5923] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LiGdPd2] _chemical_formula_sum '[Li4 Gd4 Pd8]' _cell_volume [286.4867] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 Gd Gd1 4 0.0000 0.0000 0.0000 1 Pd Pd2 8 0.2500 0.2500 0.2500 1 ]
OQMD
1118199
ScCr2Re
data_[Sc4Cr8Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Cr 1.6600 1.4000 0.9400 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1623] _cell_length_b [6.1623] _cell_length_c [6.1623] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ScCr2Re] _chemical_formula_sum '[Sc4 Cr8 Re4]' _cell_volume [234.0055] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.0000 1 Cr Cr1 4 0.0000 0.0000 0.5000 1 Cr Cr2 4 0.2500 0.2500 0.2500 1 Re Re3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm004428866
AgIr2Ru
data_[Ag3Ir6Ru3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Ir 2.2000 1.3500 0.7650 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.7561] _cell_length_b [2.7561] _cell_length_c [27.5803] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [AgIr2Ru] _chemical_formula_sum '[Ag3 Ir6 Ru3]' _cell_volume [181.4355] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 3 0.0000 0.0000 0.2496 1 Ir Ir1 3 0.0000 0.0000 0.0042 1 Ru Ru2 3 0.0000 0.0000 0.4948 1 Ir Ir3 3 0.0000 0.0000 0.7514 1 ]
ALEX_PBE
agm005884082
Sm2NbPd9
data_[Sm2Nb1Pd9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Nb 1.6000 1.4500 0.8200 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1020] _cell_length_b [4.1020] _cell_length_c [12.3278] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sm2NbPd9] _chemical_formula_sum '[Sm2 Nb1 Pd9]' _cell_volume [207.4322] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.0000 0.3322 1 Nb Nb1 1 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.0000 0.5000 0.1514 1 Pd Pd3 2 0.0000 0.5000 0.5000 1 Pd Pd4 2 0.5000 0.5000 0.3251 1 Pd Pd5 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm002309130
TmSnRh
data_[Tm4Sn4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Sn 1.9600 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.1870] _cell_length_b [4.5875] _cell_length_c [5.2103] _cell_angle_alpha [90.0000] _cell_angle_beta [99.7854] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TmSnRh] _chemical_formula_sum '[Tm4 Sn4 Rh4]' _cell_volume [263.5078] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.1308 0.0000 0.8070 1 Sn Sn1 4 0.0849 0.5000 0.2900 1 Rh Rh2 4 0.2033 0.0000 0.3315 1 ]
ALEX_PBE
agm003433663
Sc2Zn3Ag
data_[Sc16Zn24Ag8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [6.2846] _cell_length_b [8.9017] _cell_length_c [15.4796] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Sc2Zn3Ag] _chemical_formula_sum '[Sc16 Zn24 Ag8]' _cell_volume [865.9903] _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 [ Sc Sc0 8 0.2495 0.0000 0.5000 1 Sc Sc1 8 0.2500 0.2500 0.2500 1 Zn Zn2 16 0.0000 0.2456 0.0818 1 Zn Zn3 8 0.0000 0.0000 0.1635 1 Ag Ag4 8 0.0000 0.0000 0.3330 1 ]
ALEX_PBE
agm003588195
CsPa3Se8
data_[Cs1Pa3Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pa 1.5000 1.8000 1.0400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [7.3365] _cell_length_b [7.3365] _cell_length_c [9.2112] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [CsPa3Se8] _chemical_formula_sum '[Cs1 Pa3 Se8]' _cell_volume [429.3698] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.5000 1 Pa Pa1 2 0.3333 0.6667 0.0812 1 Pa Pa2 1 0.0000 0.0000 0.0000 1 Se Se3 6 0.0644 0.3588 0.8538 1 Se Se4 2 0.3333 0.6667 0.3614 1 ]
OQMD
495009
KDy2Mn
data_[K4Dy8Mn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Dy 1.2200 1.7500 1.1310 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.6066] _cell_length_b [7.6066] _cell_length_c [7.6066] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [KDy2Mn] _chemical_formula_sum '[K4 Dy8 Mn4]' _cell_volume [440.1186] _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 Dy Dy1 8 0.2500 0.2500 0.2500 1 Mn Mn2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001271554
TlBiPd
data_[Tl1Bi1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Bi 2.0200 1.6000 1.0350 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.7481] _cell_length_b [3.7481] _cell_length_c [6.3583] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [TlBiPd] _chemical_formula_sum '[Tl1 Bi1 Pd1]' _cell_volume [77.3548] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.6667 0.3333 0.2905 1 Bi Bi1 1 0.3333 0.6667 0.7184 1 Pd Pd2 1 0.0000 0.0000 0.9911 1 ]
ALEX_SCAN
agm002300414
Sm3PbO
data_[Sm3Pb1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.8457] _cell_length_b [4.8457] _cell_length_c [4.8457] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Sm3PbO] _chemical_formula_sum '[Sm3 Pb1 O1]' _cell_volume [113.7809] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 3 0.0000 0.5000 0.5000 1 Pb Pb1 1 0.0000 0.0000 0.0000 1 O O2 1 0.5000 0.5000 0.5000 1 ]
ALEX_SCAN
agm002164901
Sr3N
data_[Sr6N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [7.0649] _cell_length_b [7.0649] _cell_length_c [6.6412] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [Sr3N] _chemical_formula_sum '[Sr6 N2]' _cell_volume [287.0715] _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 6 0.0000 0.2759 0.2500 1 N N1 2 0.0000 0.0000 0.0000 1 ]
OQMD
351308
HoVO3
data_[Ho1V1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2406] _cell_length_b [4.2406] _cell_length_c [4.2406] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [HoVO3] _chemical_formula_sum '[Ho1 V1 O3]' _cell_volume [76.2572] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 1 0.5000 0.5000 0.5000 1 V V1 1 0.0000 0.0000 0.0000 1 O O2 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm003913075
ZrRe2Cl
data_[Zr3Re6Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Re 1.9000 1.3500 0.7125 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.9621] _cell_length_b [2.9621] _cell_length_c [29.2467] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [ZrRe2Cl] _chemical_formula_sum '[Zr3 Re6 Cl3]' _cell_volume [222.2312] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 3 0.0000 0.0000 0.5015 1 Re Re1 3 0.0000 0.0000 0.0146 1 Re Re2 3 0.0000 0.0000 0.7495 1 Cl Cl3 3 0.0000 0.0000 0.2344 1 ]
ALEX_PBE
agm002897400
BaTi2I
data_[Ba4Ti8I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ti 1.5400 1.4000 0.8517 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.6230] _cell_length_b [8.6230] _cell_length_c [6.4519] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [BaTi2I] _chemical_formula_sum '[Ba4 Ti8 I4]' _cell_volume [479.7410] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.5000 1 Ti Ti1 8 0.1763 0.7500 0.1250 1 I I2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006003864
Y4Ru2Au
data_[Y12Ru6Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ru 2.2000 1.3000 0.6610 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.8893] _cell_length_b [4.8893] _cell_length_c [23.6864] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Y4Ru2Au] _chemical_formula_sum '[Y12 Ru6 Au3]' _cell_volume [490.3756] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 6 0.0000 0.0000 0.1288 1 Y Y1 6 0.0000 0.0000 0.3800 1 Ru Ru2 6 0.0000 0.0000 0.2517 1 Au Au3 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003484782
Ti(GaBr3)2
data_[Ti2Ga4Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ga 1.8100 1.3000 0.7600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [6.9692] _cell_length_b [6.9692] _cell_length_c [12.3396] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [Ti(GaBr3)2] _chemical_formula_sum '[Ti2 Ga4 Br12]' _cell_volume [599.3296] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 2 0.0000 0.0000 0.0000 1 Ga Ga1 4 0.0000 0.0000 0.3314 1 Br Br2 8 0.1808 0.1808 0.1487 1 Br Br3 4 0.2456 0.2456 0.5000 1 ]
ALEX_PBE
agm004059117
Re2AsRh
data_[Re6As3Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 As 2.1800 1.1500 0.6600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.8371] _cell_length_b [2.8371] _cell_length_c [25.7253] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Re2AsRh] _chemical_formula_sum '[Re6 As3 Rh3]' _cell_volume [179.3296] _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 [ Re Re0 3 0.0000 0.0000 0.0007 1 Re Re1 3 0.0000 0.0000 0.2509 1 As As2 3 0.0000 0.0000 0.7510 1 Rh Rh3 3 0.0000 0.0000 0.4975 1 ]
ALEX_PBE
agm002569340
CsLa3P
data_[Cs1La3P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 La 1.1000 1.9500 1.1720 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.7707] _cell_length_b [5.7707] _cell_length_c [5.7707] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CsLa3P] _chemical_formula_sum '[Cs1 La3 P1]' _cell_volume [192.1669] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.0000 1 La La1 3 0.0000 0.0000 0.5000 1 P P2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004424521
KZnRu2
data_[K1Zn1Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zn 1.6500 1.3500 0.8800 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.7034] _cell_length_b [2.7034] _cell_length_c [9.5335] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KZnRu2] _chemical_formula_sum '[K1 Zn1 Ru2]' _cell_volume [69.6721] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.5000 1 Zn Zn1 1 0.0000 0.0000 0.0000 1 Ru Ru2 2 0.5000 0.5000 0.2028 1 ]
ALEX_SCAN
agm001686792
ZrPdSeBr2
data_[Zr1Pd1Se1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Pd 2.2000 1.4000 0.8462 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8647] _cell_length_b [4.8647] _cell_length_c [5.0385] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZrPdSeBr2] _chemical_formula_sum '[Zr1 Pd1 Se1 Br2]' _cell_volume [119.2376] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.5000 0.5000 0.5000 1 Pd Pd1 1 0.0000 0.0000 0.0000 1 Se Se2 1 0.0000 0.0000 0.5000 1 Br Br3 2 0.0000 0.5000 0.0000 1 ]
OQMD
1624990
ErLu2Mg
data_[Er4Lu8Mg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Lu 1.2700 1.7500 1.0010 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [5.4848] _cell_length_b [6.9475] _cell_length_c [11.9130] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [ErLu2Mg] _chemical_formula_sum '[Er4 Lu8 Mg4]' _cell_volume [453.9513] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 2 0.0000 0.0000 0.3367 1 Er Er1 2 0.5000 0.0000 0.6651 1 Lu Lu2 4 0.5000 0.2494 0.9155 1 Lu Lu3 2 0.0000 0.0000 0.8370 1 Lu Lu4 2 0.5000 0.0000 0.1668 1 Mg Mg5 4 0.0000 0.2471 0.0817 1 ]
ALEX_SCAN
agm004163436
Mg2TaBr
data_[Mg8Ta4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ta 1.5000 1.4500 0.8200 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8408] _cell_length_b [6.8408] _cell_length_c [6.8408] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Mg2TaBr] _chemical_formula_sum '[Mg8 Ta4 Br4]' _cell_volume [320.1225] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.5000 1 Mg Mg1 4 0.2500 0.2500 0.2500 1 Ta Ta2 4 0.0000 0.0000 0.0000 1 Br Br3 4 0.2500 0.2500 0.7500 1 ]
ALEX_SCAN
agm004003981
CuNiHg2
data_[Cu3Ni3Hg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.9471] _cell_length_b [2.9471] _cell_length_c [26.0314] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [CuNiHg2] _chemical_formula_sum '[Cu3 Ni3 Hg6]' _cell_volume [195.8049] _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 [ Cu Cu0 3 0.0000 0.0000 0.7595 1 Ni Ni1 3 0.0000 0.0000 0.4923 1 Hg Hg2 3 0.0000 0.0000 0.0103 1 Hg Hg3 3 0.0000 0.0000 0.2379 1 ]
ALEX_PBE
agm004710366
BaLi3(NpS3)4
data_[Ba2Li6Np8S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Li 0.9800 1.4500 0.9000 Np 1.3600 1.7500 1.0000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Im-3] _cell_length_a [9.8531] _cell_length_b [9.8531] _cell_length_c [9.8531] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [204] _chemical_formula_structural [BaLi3(NpS3)4] _chemical_formula_sum '[Ba2 Li6 Np8 S24]' _cell_volume [956.5642] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.0000 1 Li Li1 6 0.0000 0.0000 0.5000 1 Np Np2 8 0.2500 0.2500 0.2500 1 S S3 24 0.0000 0.1776 0.3015 1 ]
ALEX_PBE
agm002892853
K2GaSi
data_[K8Ga4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ga 1.8100 1.3000 0.7600 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.5387] _cell_length_b [4.5387] _cell_length_c [23.4135] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [K2GaSi] _chemical_formula_sum '[K8 Ga4 Si4]' _cell_volume [482.3123] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.2497 0.2500 0.6250 1 Ga Ga1 4 0.0000 0.0000 0.0000 1 Si Si2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001102212
AcTm3B
data_[Ac1Tm3B1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tm 1.2500 1.7500 1.0950 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.1741] _cell_length_b [5.1741] _cell_length_c [5.1741] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [AcTm3B] _chemical_formula_sum '[Ac1 Tm3 B1]' _cell_volume [138.5206] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 1 0.5000 0.5000 0.5000 1 Tm Tm1 3 0.0000 0.0000 0.5000 1 B B2 1 0.0000 0.0000 0.0000 1 ]
QE_TB
JQE-636720
NaHg2
data_[Na2Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.2741] _cell_length_b [4.0026] _cell_length_c [9.1209] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [NaHg2] _chemical_formula_sum '[Na2 Hg4]' _cell_volume [119.5306] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.0000 1 Hg Hg1 4 0.0000 0.0000 0.3332 1 ]
ALEX_PBE
agm001423518
Ba2NbGaSb
data_[Ba2Nb1Ga1Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Nb 1.6000 1.4500 0.8200 Ga 1.8100 1.3000 0.7600 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.1885] _cell_length_b [6.1885] _cell_length_c [5.0439] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ba2NbGaSb] _chemical_formula_sum '[Ba2 Nb1 Ga1 Sb1]' _cell_volume [193.1676] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.0000 1 Nb Nb1 1 0.5000 0.5000 0.5000 1 Ga Ga2 1 0.5000 0.5000 0.0000 1 Sb Sb3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002893163
SrSi2Bi
data_[Sr4Si8Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Si 1.9000 1.1000 0.5400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.2306] _cell_length_b [8.2306] _cell_length_c [6.5975] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [SrSi2Bi] _chemical_formula_sum '[Sr4 Si8 Bi4]' _cell_volume [446.9275] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.5000 1 Si Si1 8 0.2192 0.2500 0.1250 1 Bi Bi2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005000286
PmNdSmTh2
data_[Pm4Nd4Sm4Th8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.7394] _cell_length_b [15.8386] _cell_length_c [6.7367] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [PmNdSmTh2] _chemical_formula_sum '[Pm4 Nd4 Sm4 Th8]' _cell_volume [719.0979] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.1513 0.2500 1 Nd Nd1 4 0.0000 0.2540 0.7500 1 Sm Sm2 4 0.0000 0.3485 0.2500 1 Th Th3 8 0.2492 0.5000 0.0000 1 ]
ALEX_SCAN
agm002189321
Sr2Pd2Pb
data_[Sr4Pd4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.7193] _cell_length_b [7.7193] _cell_length_c [4.2116] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Sr2Pd2Pb] _chemical_formula_sum '[Sr4 Pd4 Pb2]' _cell_volume [250.9560] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.1739 0.6739 0.5000 1 Pd Pd1 4 0.1269 0.3731 0.0000 1 Pb Pb2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002240674
TaSi2Pt
data_[Ta4Si8Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.3575] _cell_length_b [17.8637] _cell_length_c [4.1504] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [TaSi2Pt] _chemical_formula_sum '[Ta4 Si8 Pt4]' _cell_volume [248.9334] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.0000 0.4242 0.7500 1 Si Si1 4 0.0000 0.0343 0.7500 1 Si Si2 4 0.0000 0.2321 0.2500 1 Pt Pt3 4 0.0000 0.1660 0.7500 1 ]
ALEX_PBE
agm004910367
KCo2AgF8
data_[K1Co2Ag1F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Co 1.8800 1.3500 0.7683 Ag 1.9300 1.6000 1.0867 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.0818] _cell_length_b [6.0818] _cell_length_c [7.2815] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [KCo2AgF8] _chemical_formula_sum '[K1 Co2 Ag1 F8]' _cell_volume [233.2489] _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 Co Co1 2 0.3333 0.6667 0.6485 1 Ag Ag2 1 0.0000 0.0000 0.5000 1 F F3 6 0.1669 0.3339 0.7258 1 F F4 2 0.3333 0.6667 0.4007 1 ]
ALEX_SCAN
agm004161223
BaSb2Br
data_[Ba4Sb8Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sb 2.0500 1.4500 0.8300 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [6.1800] _cell_length_b [6.3101] _cell_length_c [13.7969] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [BaSb2Br] _chemical_formula_sum '[Ba4 Sb8 Br4]' _cell_volume [538.0303] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.0000 1 Sb Sb1 8 0.0000 0.2500 0.2500 1 Br Br2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001921114
MgCoReW
data_[Mg4Co4Re4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Co 1.8800 1.3500 0.7683 Re 1.9000 1.3500 0.7125 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1400] _cell_length_b [6.1400] _cell_length_c [6.1400] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgCoReW] _chemical_formula_sum '[Mg4 Co4 Re4 W4]' _cell_volume [231.4775] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.0000 1 Co Co1 4 0.2500 0.2500 0.2500 1 Re Re2 4 0.2500 0.2500 0.7500 1 W W3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003421652
SmPd2Au3
data_[Sm6Pd12Au18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.0924] _cell_length_b [6.0924] _cell_length_c [21.2362] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SmPd2Au3] _chemical_formula_sum '[Sm6 Pd12 Au18]' _cell_volume [682.6379] _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 [ Sm Sm0 6 0.0000 0.0000 0.2262 1 Pd Pd1 9 0.0000 0.5000 0.0000 1 Pd Pd2 3 0.0000 0.0000 0.0000 1 Au Au3 18 0.0055 0.5028 0.2259 1 ]
ALEX_PBE
agm001828395
Pa3Ni
data_[Pa3Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.0864] _cell_length_b [3.1694] _cell_length_c [9.0792] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Pa3Ni] _chemical_formula_sum '[Pa3 Ni1]' _cell_volume [88.8133] _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 1 0.0000 0.5000 0.2690 1 Pa Pa1 1 0.5000 0.0000 0.5409 1 Pa Pa2 1 0.5000 0.5000 0.8364 1 Ni Ni3 1 0.0000 0.0000 0.0204 1 ]
OQMD
1728841
Nd2MgSiO6
data_[Nd6Mg3Si3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.3703] _cell_length_b [5.3703] _cell_length_c [12.8765] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Nd2MgSiO6] _chemical_formula_sum '[Nd6 Mg3 Si3 O18]' _cell_volume [321.6115] _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 [ Nd Nd0 6 0.0000 0.0000 0.2487 1 Mg Mg1 3 0.0000 0.0000 0.5000 1 Si Si2 3 0.0000 -0.0000 0.0000 1 O O3 18 0.0229 0.4551 0.7464 1 ]
ALEX_PBE
agm002964436
Y2NbC2
data_[Y4Nb2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Nb 1.6000 1.4500 0.8200 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.5850] _cell_length_b [6.5850] _cell_length_c [3.5776] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Y2NbC2] _chemical_formula_sum '[Y4 Nb2 C4]' _cell_volume [155.1301] _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 0.1499 0.6499 0.5000 1 Nb Nb1 2 0.0000 0.0000 0.0000 1 C C2 4 0.1741 0.3259 0.0000 1 ]
ALEX_PBE
agm006042473
Al(Zn4Ni3)2
data_[Al3Zn24Ni18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [7.0197] _cell_length_b [7.0197] _cell_length_c [14.7793] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Al(Zn4Ni3)2] _chemical_formula_sum '[Al3 Zn24 Ni18]' _cell_volume [630.6946] _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 [ Al Al0 3 0.0000 0.0000 0.0000 1 Zn Zn1 18 0.0002 0.6664 0.2123 1 Zn Zn2 6 0.0000 0.0000 0.3317 1 Ni Ni3 18 0.0011 0.6701 0.0450 1 ]
ALEX_PBE
agm004517129
Pr2Zn3NiPt4
data_[Pr2Zn3Ni1Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Zn 1.6500 1.3500 0.8800 Ni 1.9100 1.3500 0.7400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.1297] _cell_length_b [4.1297] _cell_length_c [11.0802] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Pr2Zn3NiPt4] _chemical_formula_sum '[Pr2 Zn3 Ni1 Pt4]' _cell_volume [188.9629] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.5000 0.7541 1 Zn Zn1 2 0.0000 0.5000 0.3646 1 Zn Zn2 1 0.5000 0.5000 0.0000 1 Ni Ni3 1 0.0000 0.0000 0.0000 1 Pt Pt4 2 0.0000 0.5000 0.1391 1 Pt Pt5 1 0.0000 0.0000 0.5000 1 Pt Pt6 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003836279
SbMoP2
data_[Sb2Mo2P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Mo 2.1600 1.4500 0.7750 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.8104] _cell_length_b [7.0965] _cell_length_c [3.2606] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [SbMoP2] _chemical_formula_sum '[Sb2 Mo2 P4]' _cell_volume [134.4451] _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 [ Sb Sb0 2 0.0000 0.5000 0.0000 1 Mo Mo1 2 0.0000 0.0000 0.0000 1 P P2 4 0.2500 0.2500 0.5000 1 ]
ALEX_PBE
agm001172412
PmCd4Pb
data_[Pm4Cd16Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Cd 1.6900 1.5500 1.0900 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.5042] _cell_length_b [8.5042] _cell_length_c [8.5042] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmCd4Pb] _chemical_formula_sum '[Pm4 Cd16 Pb4]' _cell_volume [615.0374] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.2500 0.2500 0.2500 1 Cd Cd1 16 0.1250 0.1250 0.6250 1 Pb Pb2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003302080
Th2Ni15Pd2
data_[Th6Ni45Pd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Ni 1.9100 1.3500 0.7400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.4635] _cell_length_b [8.4635] _cell_length_c [12.2642] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Th2Ni15Pd2] _chemical_formula_sum '[Th6 Ni45 Pd6]' _cell_volume [760.8019] _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 [ Th Th0 6 0.0000 0.0000 0.3418 1 Ni Ni1 18 0.0000 0.2975 0.0000 1 Ni Ni2 18 0.0053 0.5027 0.1545 1 Ni Ni3 9 0.0000 0.5000 0.5000 1 Pd Pd4 6 0.0000 0.0000 0.1062 1 ]
MP
mp-1076875
Sr3CaTi2Mn2O10
data_[Sr24Ca8Ti16Mn16O80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 Ti 1.5400 1.4000 0.8517 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [11.1511] _cell_length_b [11.3522] _cell_length_c [17.6583] _cell_angle_alpha [108.6785] _cell_angle_beta [108.2205] _cell_angle_gamma [90.0129] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Sr3CaTi2Mn2O10] _chemical_formula_sum '[Sr24 Ca8 Ti16 Mn16 O80]' _cell_volume [1998.9081] _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 [ Sr Sr0 1 0.0562 0.8001 0.1113 1 Sr Sr1 1 0.0582 0.3023 0.6162 1 Sr Sr2 1 0.0587 0.8022 0.6162 1 Sr Sr3 1 0.1932 0.4376 0.3850 1 Sr Sr4 1 0.1942 0.9372 0.3869 1 Sr Sr5 1 0.3058 0.5619 0.1112 1 Sr Sr6 1 0.3072 0.0636 0.6135 1 Sr Sr7 1 0.3083 0.5630 0.6149 1 Sr Sr8 1 0.4434 0.1978 0.3851 1 Sr Sr9 1 0.4435 0.2004 0.8871 1 Sr Sr10 1 0.4447 0.7002 0.3872 1 Sr Sr11 1 0.5552 0.2997 0.1113 1 Sr Sr12 1 0.5561 0.7999 0.1116 1 Sr Sr13 1 0.5582 0.8022 0.6163 1 Sr Sr14 1 0.5585 0.3022 0.6159 1 Sr Sr15 1 0.6938 0.4377 0.3869 1 Sr Sr16 1 0.6949 0.9380 0.3877 1 Sr Sr17 1 0.8064 0.5613 0.1111 1 Sr Sr18 1 0.8066 0.0623 0.1112 1 Sr Sr19 1 0.8072 0.5634 0.6135 1 Sr Sr20 1 0.8084 0.0633 0.6152 1 Sr Sr21 1 0.9436 0.7009 0.8869 1 Sr Sr22 1 0.9439 0.1993 0.3871 1 Sr Sr23 1 0.9445 0.6998 0.3877 1 Ca Ca24 1 0.0544 0.2942 0.1095 1 Ca Ca25 1 0.1920 0.4339 0.8896 1 Ca Ca26 1 0.1939 0.9345 0.8902 1 Ca Ca27 1 0.3028 0.0654 0.1090 1 Ca Ca28 1 0.4434 0.7060 0.8891 1 Ca Ca29 1 0.6921 0.9343 0.8899 1 Ca Ca30 1 0.6928 0.4338 0.8896 1 Ca Ca31 1 0.9441 0.2060 0.8896 1 Ti Ti32 1 0.0002 0.0007 0.9971 1 Ti Ti33 1 0.0004 0.5001 0.5004 1 Ti Ti34 1 0.2468 0.2482 0.9980 1 Ti Ti35 1 0.2498 0.2510 0.5001 1 Ti Ti36 1 0.2499 0.7499 0.5004 1 Ti Ti37 1 0.2502 0.7502 0.9981 1 Ti Ti38 1 0.4979 0.4994 0.9964 1 Ti Ti39 1 0.4980 0.9981 0.9981 1 Ti Ti40 1 0.4992 0.4997 0.5002 1 Ti Ti41 1 0.5003 0.0007 0.5005 1 Ti Ti42 1 0.7468 0.7486 0.9970 1 Ti Ti43 1 0.7494 0.2504 0.5005 1 Ti Ti44 1 0.7498 0.7507 0.5007 1 Ti Ti45 1 0.7516 0.2489 0.9977 1 Ti Ti46 1 0.9990 0.4972 0.9984 1 Ti Ti47 1 0.9999 0.0004 0.5006 1 Mn Mn48 1 0.1102 0.0980 0.7545 1 Mn Mn49 1 0.1107 0.5926 0.2470 1 Mn Mn50 1 0.1134 0.0985 0.2478 1 Mn Mn51 1 0.1149 0.5966 0.7535 1 Mn Mn52 1 0.3575 0.3986 0.2469 1 Mn Mn53 1 0.3607 0.9049 0.2470 1 Mn Mn54 1 0.3612 0.9027 0.7529 1 Mn Mn55 1 0.3620 0.4082 0.7540 1 Mn Mn56 1 0.6079 0.0966 0.2474 1 Mn Mn57 1 0.6103 0.5979 0.7541 1 Mn Mn58 1 0.6114 0.5962 0.2487 1 Mn Mn59 1 0.6152 0.0965 0.7534 1 Mn Mn60 1 0.8615 0.4025 0.7531 1 Mn Mn61 1 0.8616 0.9028 0.2488 1 Mn Mn62 1 0.8623 0.9084 0.7544 1 Mn Mn63 1 0.8637 0.4022 0.2485 1 O O64 1 0.0744 0.0823 0.6265 1 O O65 1 0.0746 0.5864 0.1222 1 O O66 1 0.0767 0.5824 0.6257 1 O O67 1 0.0798 0.0931 0.1226 1 O O68 1 0.1255 0.1202 0.9844 1 O O69 1 0.1272 0.6225 0.4910 1 O O70 1 0.1275 0.1236 0.4918 1 O O71 1 0.1277 0.6192 0.9851 1 O O72 1 0.1363 0.8767 0.5096 1 O O73 1 0.1366 0.3774 0.5098 1 O O74 1 0.1366 0.3748 0.0126 1 O O75 1 0.1418 0.8817 0.0117 1 O O76 1 0.1699 0.4174 0.2410 1 O O77 1 0.1788 0.9294 0.7593 1 O O78 1 0.1791 0.9285 0.2489 1 O O79 1 0.1793 0.4269 0.7592 1 O O80 1 0.2014 0.7063 0.3747 1 O O81 1 0.2016 0.2208 0.8758 1 O O82 1 0.2017 0.2100 0.3760 1 O O83 1 0.2054 0.7210 0.8751 1 O O84 1 0.3234 0.7910 0.6253 1 O O85 1 0.3251 0.2947 0.6266 1 O O86 1 0.3253 0.7862 0.1223 1 O O87 1 0.3256 0.2801 0.1222 1 O O88 1 0.3726 0.1112 0.9851 1 O O89 1 0.3755 0.6157 0.9833 1 O O90 1 0.3774 0.6180 0.4916 1 O O91 1 0.3776 0.1186 0.4918 1 O O92 1 0.3857 0.3839 0.0088 1 O O93 1 0.3865 0.8822 0.5094 1 O O94 1 0.3866 0.3821 0.5100 1 O O95 1 0.3870 0.8835 0.0102 1 O O96 1 0.4196 0.0741 0.2408 1 O O97 1 0.4267 0.5823 0.7582 1 O O98 1 0.4285 0.5684 0.2489 1 O O99 1 0.4302 0.0698 0.7505 1 O O100 1 0.4484 0.4162 0.3752 1 O O101 1 0.4512 0.9186 0.3747 1 O O102 1 0.4571 0.9068 0.8753 1 O O103 1 0.4589 0.4118 0.8753 1 O O104 1 0.5741 0.5822 0.6263 1 O O105 1 0.5745 0.5846 0.1222 1 O O106 1 0.5759 0.0842 0.1218 1 O O107 1 0.5764 0.0824 0.6255 1 O O108 1 0.6246 0.6209 0.9840 1 O O109 1 0.6269 0.1232 0.4912 1 O O110 1 0.6272 0.6234 0.4917 1 O O111 1 0.6287 0.1189 0.9855 1 O O112 1 0.6359 0.3772 0.5096 1 O O113 1 0.6361 0.8756 0.0086 1 O O114 1 0.6362 0.8773 0.5097 1 O O115 1 0.6388 0.3765 0.0085 1 O O116 1 0.6786 0.9292 0.2495 1 O O117 1 0.6789 0.4292 0.7592 1 O O118 1 0.6795 0.9268 0.7593 1 O O119 1 0.6806 0.4276 0.2487 1 O O120 1 0.6983 0.2083 0.3749 1 O O121 1 0.7007 0.7091 0.3759 1 O O122 1 0.7034 0.7211 0.8751 1 O O123 1 0.7076 0.2204 0.8747 1 O O124 1 0.8230 0.2912 0.6254 1 O O125 1 0.8242 0.7888 0.1221 1 O O126 1 0.8249 0.7947 0.6267 1 O O127 1 0.8306 0.2886 0.1224 1 O O128 1 0.8724 0.6101 0.9848 1 O O129 1 0.8772 0.1165 0.9842 1 O O130 1 0.8773 0.1184 0.4917 1 O O131 1 0.8776 0.6185 0.4922 1 O O132 1 0.8863 0.3820 0.5097 1 O O133 1 0.8865 0.8825 0.5102 1 O O134 1 0.8880 0.8853 0.0092 1 O O135 1 0.8915 0.3793 0.0103 1 O O136 1 0.9264 0.0824 0.7582 1 O O137 1 0.9293 0.5727 0.2496 1 O O138 1 0.9299 0.5697 0.7505 1 O O139 1 0.9311 0.0712 0.2490 1 O O140 1 0.9508 0.9170 0.3760 1 O O141 1 0.9515 0.4167 0.3759 1 O O142 1 0.9590 0.4063 0.8758 1 O O143 1 0.9607 0.9129 0.8758 1 ]
ALEX_PBE
agm003728465
PmTm3Tc
data_[Pm2Tm6Tc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Tm 1.2500 1.7500 1.0950 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.5471] _cell_length_b [3.7375] _cell_length_c [8.7062] _cell_angle_alpha [90.0000] _cell_angle_beta [102.0953] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [PmTm3Tc] _chemical_formula_sum '[Pm2 Tm6 Tc2]' _cell_volume [271.9452] _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 0.1700 0.7500 0.0132 1 Tm Tm1 2 0.0248 0.2500 0.6626 1 Tm Tm2 2 0.3452 0.2500 0.3881 1 Tm Tm3 2 0.4218 0.2500 0.8171 1 Tc Tc4 2 0.2636 0.7500 0.5972 1 ]
ALEX_PBE
agm001662675
Ba2SiPdI
data_[Ba2Si1Pd1I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Si 1.9000 1.1000 0.5400 Pd 2.2000 1.4000 0.8462 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.3304] _cell_length_b [6.3304] _cell_length_c [4.5963] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ba2SiPdI] _chemical_formula_sum '[Ba2 Si1 Pd1 I1]' _cell_volume [184.1893] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.0000 1 Si Si1 1 0.0000 0.0000 0.5000 1 Pd Pd2 1 0.0000 0.0000 0.0000 1 I I3 1 0.5000 0.5000 0.5000 1 ]
ALEX_SCAN
agm002550699
Nb3HgPd
data_[Nb3Hg1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7970] _cell_length_b [4.7970] _cell_length_c [4.7970] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Nb3HgPd] _chemical_formula_sum '[Nb3 Hg1 Pd1]' _cell_volume [110.3875] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 3 0.0000 0.0000 0.5000 1 Hg Hg1 1 0.5000 0.5000 0.5000 1 Pd Pd2 1 0.0000 0.0000 0.0000 1 ]
MP
mp-1094980
CaZn3
data_[Ca1Zn3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.3348] _cell_length_b [4.3348] _cell_length_c [4.3348] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CaZn3] _chemical_formula_sum '[Ca1 Zn3]' _cell_volume [81.4550] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.0000 1 Zn Zn1 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004229820
Ta2TlCu
data_[Ta4Tl2Cu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Tl 1.6200 1.9000 1.3325 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.0464] _cell_length_b [4.0464] _cell_length_c [8.7985] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [Ta2TlCu] _chemical_formula_sum '[Ta4 Tl2 Cu2]' _cell_volume [144.0614] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.0000 0.0000 0.5000 1 Ta Ta1 2 0.0000 0.5000 0.7500 1 Tl Tl2 2 0.0000 0.5000 0.2500 1 Cu Cu3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004824287
La4P2SeCl
data_[La4P2Se1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.3409] _cell_length_b [4.2377] _cell_length_c [7.5180] _cell_angle_alpha [90.0000] _cell_angle_beta [108.9216] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [La4P2SeCl] _chemical_formula_sum '[La4 P2 Se1 Cl1]' _cell_volume [221.2396] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.2470 0.5000 0.2272 1 La La1 2 0.2637 0.0000 0.7768 1 P P2 1 0.0000 0.0000 0.0000 1 P P3 1 0.5000 0.5000 0.0000 1 Se Se4 1 0.5000 0.0000 0.5000 1 Cl Cl5 1 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm003411213
Tl3SnHg2
data_[Tl3Sn1Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7687] _cell_length_b [3.7687] _cell_length_c [12.2819] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tl3SnHg2] _chemical_formula_sum '[Tl3 Sn1 Hg2]' _cell_volume [174.4383] _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 0.3302 1 Tl Tl1 1 0.0000 0.0000 0.0000 1 Sn Sn2 1 0.5000 0.5000 0.5000 1 Hg Hg3 2 0.5000 0.5000 0.1654 1 ]
ALEX_PBE
agm004638264
UTl3(HgSe3)2
data_[U2Tl6Hg4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.9778] _cell_length_b [13.5172] _cell_length_c [7.9076] _cell_angle_alpha [90.0000] _cell_angle_beta [102.6033] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [UTl3(HgSe3)2] _chemical_formula_sum '[U2 Tl6 Hg4 Se12]' _cell_volume [727.8736] _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 2 0.0000 0.0000 0.0000 1 Tl Tl1 4 0.0000 0.1755 0.5000 1 Tl Tl2 2 0.0000 0.5000 0.5000 1 Hg Hg3 4 0.0000 0.3410 0.0000 1 Se Se4 8 0.2474 0.1484 0.1908 1 Se Se5 4 0.1863 0.0000 0.7379 1 ]
ALEX_PBE
agm001936121
LiPrY2
data_[Li3Pr3Y6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pr 1.1300 1.8500 1.0600 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4401] _cell_length_b [3.4401] _cell_length_c [36.3727] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LiPrY2] _chemical_formula_sum '[Li3 Pr3 Y6]' _cell_volume [372.7741] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 3 -0.0000 -0.0000 0.5000 1 Pr Pr1 3 0.0000 0.0000 0.0000 1 Y Y2 6 0.0000 0.0000 0.0935 1 ]
ALEX_PBE
agm005858947
Pr9TmSn2
data_[Pr9Tm1Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Tm 1.2500 1.7500 1.0950 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0236] _cell_length_b [5.0236] _cell_length_c [15.3904] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pr9TmSn2] _chemical_formula_sum '[Pr9 Tm1 Sn2]' _cell_volume [388.3972] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.5000 0.1745 1 Pr Pr1 2 0.0000 0.5000 0.5000 1 Pr Pr2 2 0.5000 0.5000 0.3382 1 Pr Pr3 1 0.5000 0.5000 0.0000 1 Tm Tm4 1 0.0000 0.0000 0.0000 1 Sn Sn5 2 0.0000 0.0000 0.3373 1 ]
OQMD
1068045
HfOsNO
data_[Hf2Os2N2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Os 2.2000 1.3000 0.6730 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [3.0055] _cell_length_b [5.9423] _cell_length_c [5.6595] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [HfOsNO] _chemical_formula_sum '[Hf2 Os2 N2 O2]' _cell_volume [101.0766] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 2 0.0000 0.1258 0.4612 1 Os Os1 2 0.5000 0.2758 0.0563 1 N N2 2 0.0000 0.2159 0.8283 1 O O3 2 0.5000 0.3706 0.4082 1 ]
ALEX_PBE
agm004534062
Ac2Ga3BiPd4
data_[Ac2Ga3Bi1Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ga 1.8100 1.3000 0.7600 Bi 2.0200 1.6000 1.0350 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.5358] _cell_length_b [4.5358] _cell_length_c [10.7978] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ac2Ga3BiPd4] _chemical_formula_sum '[Ac2 Ga3 Bi1 Pd4]' _cell_volume [222.1451] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.5000 0.2627 1 Ga Ga1 2 0.0000 0.5000 0.6110 1 Ga Ga2 1 0.0000 0.0000 0.0000 1 Bi Bi3 1 0.5000 0.5000 0.0000 1 Pd Pd4 2 0.0000 0.5000 0.8451 1 Pd Pd5 1 0.0000 0.0000 0.5000 1 Pd Pd6 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm006078555
Sr(Li2Ir)4
data_[Sr2Li16Ir8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [9.2881] _cell_length_b [9.2881] _cell_length_c [4.9668] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sr(Li2Ir)4] _chemical_formula_sum '[Sr2 Li16 Ir8]' _cell_volume [428.4817] _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 Li Li1 8 0.0000 0.2398 0.5000 1 Li Li2 8 0.0000 0.3400 0.0000 1 Ir Ir3 8 0.2500 0.2500 0.2500 1 ]
MP
mp-1112897
Cs2YHgBr6
data_[Cs8Y4Hg4Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Y 1.2200 1.8000 1.0400 Hg 2.0000 1.5000 1.2450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.7636] _cell_length_b [11.7636] _cell_length_c [11.7636] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cs2YHgBr6] _chemical_formula_sum '[Cs8 Y4 Hg4 Br24]' _cell_volume [1627.8813] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 8 0.2500 0.2500 0.2500 1 Y Y1 4 0.0000 0.0000 0.0000 1 Hg Hg2 4 0.0000 0.0000 0.5000 1 Br Br3 24 0.0000 0.0000 0.2383 1 ]
MP
mp-759304
Na3MnO3
data_[Na6Mn2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.7933] _cell_length_b [5.9103] _cell_length_c [6.5787] _cell_angle_alpha [114.1879] _cell_angle_beta [90.5481] _cell_angle_gamma [90.6179] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Na3MnO3] _chemical_formula_sum '[Na6 Mn2 O6]' _cell_volume [205.4436] _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 0.0654 0.2351 0.4488 1 Na Na1 2 0.1225 0.2299 0.9802 1 Na Na2 2 0.4458 0.7597 0.7743 1 Mn Mn3 2 0.3846 0.8017 0.3177 1 O O4 2 0.2355 0.5243 0.3267 1 O O5 2 0.2516 0.8998 0.1072 1 O O6 2 0.3093 0.0557 0.6429 1 ]
ALEX_PBE
agm004587139
Cs2Pm2US6
data_[Cs4Pm4U2S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pm 1.1300 1.8500 1.1100 U 1.3800 1.7500 0.9913 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.1613] _cell_length_b [12.3658] _cell_length_c [8.6004] _cell_angle_alpha [90.0000] _cell_angle_beta [106.4779] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs2Pm2US6] _chemical_formula_sum '[Cs4 Pm4 U2 S12]' _cell_volume [730.3287] _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 0.1694 0.0000 1 Pm Pm1 4 0.0000 0.3336 0.5000 1 U U2 2 0.0000 0.0000 0.5000 1 S S3 8 0.2205 0.1613 0.6784 1 S S4 4 0.2422 0.5000 0.6780 1 ]
ALEX_SCAN
agm003831278
CaSb2Os
data_[Ca2Sb4Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sb 2.0500 1.4500 0.8300 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.2427] _cell_length_b [5.2373] _cell_length_c [11.3330] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [CaSb2Os] _chemical_formula_sum '[Ca2 Sb4 Os2]' _cell_volume [192.4677] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.5000 0.0000 1 Sb Sb1 4 0.0000 0.0000 0.1850 1 Os Os2 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005000324
AcPm2NdDy
data_[Ac4Pm8Nd4Dy4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [8.3613] _cell_length_b [12.2735] _cell_length_c [7.3842] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [AcPm2NdDy] _chemical_formula_sum '[Ac4 Pm8 Nd4 Dy4]' _cell_volume [757.7841] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.2427 0.2500 1 Pm Pm1 8 0.1953 0.5000 0.0000 1 Nd Nd2 4 0.0000 0.0587 0.7500 1 Dy Dy3 4 0.0000 0.3071 0.7500 1 ]
ALEX_PBE
agm004319598
AgP2Pb
data_[Ag2P4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 P 2.1900 1.0000 0.5500 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.8253] _cell_length_b [5.8662] _cell_length_c [6.3338] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [AgP2Pb] _chemical_formula_sum '[Ag2 P4 Pb2]' _cell_volume [179.2888] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 2 0.0000 0.5000 0.0000 1 P P1 4 0.0000 0.0000 0.3237 1 Pb Pb2 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004815044
Pr4SiAuI2
data_[Pr4Si1Au1I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Si 1.9000 1.1000 0.5400 Au 2.5400 1.3500 1.0700 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.8320] _cell_length_b [4.3069] _cell_length_c [7.9980] _cell_angle_alpha [90.0000] _cell_angle_beta [107.2696] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Pr4SiAuI2] _chemical_formula_sum '[Pr4 Si1 Au1 I2]' _cell_volume [257.6241] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.2256 0.5000 0.2064 1 Pr Pr1 2 0.2627 0.0000 0.7957 1 Si Si2 1 0.0000 0.0000 0.0000 1 Au Au3 1 0.5000 0.5000 0.0000 1 I I4 1 0.0000 0.5000 0.5000 1 I I5 1 0.5000 0.0000 0.5000 1 ]
ALEX_PBE
agm003697808
Li8ErAg6
data_[Li24Er3Ag18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Er 1.2400 1.7500 1.0300 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [8.0209] _cell_length_b [8.0209] _cell_length_c [16.2909] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Li8ErAg6] _chemical_formula_sum '[Li24 Er3 Ag18]' _cell_volume [907.6607] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 18 0.0016 0.3384 0.4568 1 Li Li1 6 0.0000 0.0000 0.3007 1 Er Er2 3 0.0000 0.0000 0.0000 1 Ag Ag3 18 0.0036 0.6924 0.3779 1 ]
OQMD
830151
AcYbMn
data_[Ac4Yb4Mn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Yb 1.1000 1.7500 1.0840 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3622] _cell_length_b [7.3622] _cell_length_c [7.3622] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcYbMn] _chemical_formula_sum '[Ac4 Yb4 Mn4]' _cell_volume [399.0443] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 4 0.0000 0.0000 0.0000 1 Ac Ac1 4 0.2500 0.2500 0.7500 1 Mn Mn2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003027695
Ba(YTe)2
data_[Ba2Y4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Y 1.2200 1.8000 1.0400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.8311] _cell_length_b [8.8311] _cell_length_c [3.9708] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ba(YTe)2] _chemical_formula_sum '[Ba2 Y4 Te4]' _cell_volume [309.6775] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.0000 1 Y Y1 4 0.1489 0.6489 0.5000 1 Te Te2 4 0.1404 0.3596 0.0000 1 ]
ALEX_PBE
agm001045195
BeZnAs
data_[Be6Zn6As6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Zn 1.6500 1.3500 0.8800 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [10.0363] _cell_length_b [5.9471] _cell_length_c [4.8066] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [BeZnAs] _chemical_formula_sum '[Be6 Zn6 As6]' _cell_volume [286.8940] _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 [ Be Be0 4 0.1988 0.5493 0.3499 1 Be Be1 2 0.0000 0.0600 0.2071 1 Zn Zn2 4 0.1238 0.1305 0.6756 1 Zn Zn3 2 0.0000 0.5288 0.7141 1 As As4 4 0.2168 0.1997 0.1653 1 As As5 2 0.0000 0.6853 0.1972 1 ]
OQMD
375261
CaSm2Ho
data_[Ca4Sm8Ho4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sm 1.1700 1.8500 1.2290 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.1716] _cell_length_b [8.1716] _cell_length_c [8.1716] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CaSm2Ho] _chemical_formula_sum '[Ca4 Sm8 Ho4]' _cell_volume [545.6590] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.5000 1 Sm Sm1 8 0.2500 0.2500 0.2500 1 Ho Ho2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001378550
NaLiAlTl
data_[Na4Li4Al4Tl4] 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 Al 1.6100 1.2500 0.6750 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0016] _cell_length_b [7.0016] _cell_length_c [7.0016] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaLiAlTl] _chemical_formula_sum '[Na4 Li4 Al4 Tl4]' _cell_volume [343.2337] _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 0.7500 1 Li Li1 4 0.0000 0.0000 0.5000 1 Al Al2 4 0.0000 0.0000 0.0000 1 Tl Tl3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005952465
Er4Tl3Au
data_[Er4Tl3Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Tl 1.6200 1.9000 1.3325 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5826] _cell_length_b [3.5826] _cell_length_c [16.0627] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Er4Tl3Au] _chemical_formula_sum '[Er4 Tl3 Au1]' _cell_volume [206.1655] _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 0.1091 1 Er Er1 2 0.0000 0.0000 0.3694 1 Tl Tl2 2 0.5000 0.5000 0.2404 1 Tl Tl3 1 0.5000 0.5000 0.5000 1 Au Au4 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm005783595
Tm3Zn2Pb
data_[Tm6Zn4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Zn 1.6500 1.3500 0.8800 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.0807] _cell_length_b [15.2552] _cell_length_c [3.6746] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Tm3Zn2Pb] _chemical_formula_sum '[Tm6 Zn4 Pb2]' _cell_volume [284.8067] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0000 0.3251 0.0000 1 Tm Tm1 2 0.0000 0.0000 0.0000 1 Zn Zn2 4 0.0000 0.1711 0.5000 1 Pb Pb3 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm001341721
LiThZnCu
data_[Li4Th4Zn4Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Th 1.3000 1.8000 1.0800 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8487] _cell_length_b [6.8487] _cell_length_c [6.8487] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiThZnCu] _chemical_formula_sum '[Li4 Th4 Zn4 Cu4]' _cell_volume [321.2298] _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 Th Th1 4 0.2500 0.2500 0.2500 1 Zn Zn2 4 0.0000 0.0000 0.5000 1 Cu Cu3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004412203
InAgIr2
data_[In2Ag2Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.1420] _cell_length_b [4.1420] _cell_length_c [7.7652] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [InAgIr2] _chemical_formula_sum '[In2 Ag2 Ir4]' _cell_volume [133.2191] _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 0.5000 0.7500 1 Ag Ag1 2 0.0000 0.0000 0.5000 1 Ir Ir2 2 0.0000 0.0000 0.0000 1 Ir Ir3 2 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm001346799
CaEuCuHg
data_[Ca4Eu4Cu4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Eu 1.2000 1.8500 1.1985 Cu 1.9000 1.3500 0.8200 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4849] _cell_length_b [7.4849] _cell_length_c [7.4849] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaEuCuHg] _chemical_formula_sum '[Ca4 Eu4 Cu4 Hg4]' _cell_volume [419.3258] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.0000 1 Eu Eu1 4 0.0000 0.0000 0.5000 1 Cu Cu2 4 0.2500 0.2500 0.7500 1 Hg Hg3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005403736
Ba(NaIn)3
data_[Ba2Na6In6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [8.2954] _cell_length_b [8.2954] _cell_length_c [8.2954] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [Ba(NaIn)3] _chemical_formula_sum '[Ba2 Na6 In6]' _cell_volume [570.8389] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.0000 1 Na Na1 6 0.0000 0.5000 0.2500 1 In In2 6 0.0000 0.2500 0.5000 1 ]
OQMD
1484510
Ni9W4
data_[Ni27W12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.6611] _cell_length_b [4.6611] _cell_length_c [25.2218] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ni9W4] _chemical_formula_sum '[Ni27 W12]' _cell_volume [474.5488] _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 [ Ni Ni0 18 0.0027 0.5014 0.4111 1 Ni Ni1 6 0.0000 0.0000 0.4528 1 Ni Ni2 3 0.0000 0.0000 0.0000 1 W W3 6 0.0000 0.0000 0.1669 1 W W4 6 0.0000 0.0000 0.3537 1 ]
ALEX_SCAN
agm002318867
GdSiAu
data_[Gd4Si4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Si 1.9000 1.1000 0.5400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.7124] _cell_length_b [5.6044] _cell_length_c [7.8906] _cell_angle_alpha [90.0000] _cell_angle_beta [112.8127] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [GdSiAu] _chemical_formula_sum '[Gd4 Si4 Au4]' _cell_volume [232.8554] _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 0.3051 0.1227 0.1268 1 Si Si1 4 0.3139 0.6215 0.9824 1 Au Au2 4 0.0967 0.6072 0.2135 1 ]
ALEX_PBE
agm005419563
Ca2Tc2Br
data_[Ca4Tc4Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tc 1.9000 1.3500 0.7417 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.8418] _cell_length_b [5.8418] _cell_length_c [7.7056] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ca2Tc2Br] _chemical_formula_sum '[Ca4 Tc4 Br2]' _cell_volume [262.9625] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.5000 0.2500 1 Tc Tc1 4 0.0000 0.0000 0.3579 1 Br Br2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005654795
TiVIr
data_[Ti2V2Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 V 1.6300 1.3500 0.7775 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [4.7453] _cell_length_b [2.7268] _cell_length_c [6.9329] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [TiVIr] _chemical_formula_sum '[Ti2 V2 Ir2]' _cell_volume [89.7091] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 2 0.2500 0.0000 0.3642 1 V V1 2 0.0000 0.0000 0.0000 1 Ir Ir2 2 0.2500 0.5000 0.7109 1 ]
ALEX_PBE
agm004891341
Na2UPO8
data_[Na2U1P1O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 U 1.3800 1.7500 0.9913 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.5471] _cell_length_b [5.5471] _cell_length_c [5.5163] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Na2UPO8] _chemical_formula_sum '[Na2 U1 P1 O8]' _cell_volume [147.0002] _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 2 0.3333 0.6667 0.9435 1 U U1 1 0.0000 0.0000 0.5000 1 P P2 1 0.0000 0.0000 0.0000 1 O O3 6 0.1418 0.8582 0.1909 1 O O4 2 0.3333 0.6667 0.5359 1 ]
ALEX_PBE
agm005548176
HgO8
data_[Hg2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [8.3748] _cell_length_b [8.3748] _cell_length_c [7.4968] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [HgO8] _chemical_formula_sum '[Hg2 O16]' _cell_volume [525.8119] _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 [ Hg Hg0 2 0.0000 0.0000 0.0000 1 O O1 8 0.0000 0.4263 0.0000 1 O O2 8 0.0889 0.0889 0.5000 1 ]
ALEX_PBE
agm001281912
Dy3Ru
data_[Dy6Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.5761] _cell_length_b [5.2891] _cell_length_c [10.8512] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Dy3Ru] _chemical_formula_sum '[Dy6 Ru2]' _cell_volume [205.2483] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.0000 0.3023 1 Dy Dy1 2 0.0000 0.5000 0.5000 1 Ru Ru2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004966252
Na2Cd6SnAu
data_[Na12Cd36Sn6Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cd 1.6900 1.5500 1.0900 Sn 1.9600 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.4279] _cell_length_b [7.4279] _cell_length_c [36.3637] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Na2Cd6SnAu] _chemical_formula_sum '[Na12 Cd36 Sn6 Au6]' _cell_volume [1737.5421] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 6 0.0000 0.0000 0.0952 1 Na Na1 6 0.0000 0.0000 0.2755 1 Cd Cd2 18 0.0661 0.5331 0.3092 1 Cd Cd3 18 0.0736 0.5368 0.8603 1 Sn Sn4 6 0.0000 0.0000 0.4238 1 Au Au5 3 -0.0000 -0.0000 0.5000 1 Au Au6 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003365224
Li5(PmGe2)2
data_[Li20Pm8Ge16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pm 1.1300 1.8500 1.1100 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [5.8389] _cell_length_b [10.4521] _cell_length_c [14.7055] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Li5(PmGe2)2] _chemical_formula_sum '[Li20 Pm8 Ge16]' _cell_volume [897.4595] _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 0.0000 1 Li Li1 8 0.2500 0.2500 0.2500 1 Li Li2 4 0.0000 0.0000 0.5000 1 Pm Pm3 8 0.0000 0.0000 0.1576 1 Ge Ge4 16 0.0000 0.1217 0.3550 1 ]
ALEX_PBE
agm005097356
KCaAsF6
data_[K1Ca1As1F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ca 1.0000 1.8000 1.1400 As 2.1800 1.1500 0.6600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [5.9055] _cell_length_b [5.9055] _cell_length_c [5.4722] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [KCaAsF6] _chemical_formula_sum '[K1 Ca1 As1 F6]' _cell_volume [165.2711] _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 Ca Ca1 1 0.3333 0.6667 0.5000 1 As As2 1 0.6667 0.3333 0.5000 1 F F3 6 0.3844 0.0257 0.7063 1 ]
OQMD
1268242
EuZnNiTe3
data_[Eu4Zn4Ni4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Zn 1.6500 1.3500 0.8800 Ni 1.9100 1.3500 0.7400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.2228] _cell_length_b [13.5715] _cell_length_c [10.5735] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [EuZnNiTe3] _chemical_formula_sum '[Eu4 Zn4 Ni4 Te12]' _cell_volume [605.9619] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Eu Eu0 4 0.0000 0.2709 0.7500 1 Zn Zn1 4 0.0000 0.0354 0.2500 1 Ni Ni2 4 0.0000 0.5000 0.0000 1 Te Te3 8 0.0000 0.1336 0.0350 1 Te Te4 4 0.0000 0.4211 0.2500 1 ]
OQMD
570343
NaSnTe
data_[Na4Sn4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1685] _cell_length_b [7.1685] _cell_length_c [7.1685] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaSnTe] _chemical_formula_sum '[Na4 Sn4 Te4]' _cell_volume [368.3773] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.0000 1 Sn Sn1 4 0.2500 0.2500 0.7500 1 Te Te2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005083504
NdHfPaO6
data_[Nd2Hf2Pa2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Hf 1.3000 1.5500 0.8500 Pa 1.5000 1.8000 1.0400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.7104] _cell_length_b [5.7104] _cell_length_c [9.8243] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [NdHfPaO6] _chemical_formula_sum '[Nd2 Hf2 Pa2 O12]' _cell_volume [277.4361] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.0000 0.0000 1 Hf Hf1 2 0.3333 0.6667 0.7500 1 Pa Pa2 2 0.3333 0.6667 0.2500 1 O O3 12 0.0120 0.3604 0.6389 1 ]
OQMD
550745
Gd2LuTa
data_[Gd8Lu4Ta4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Lu 1.2700 1.7500 1.0010 Ta 1.5000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.5258] _cell_length_b [7.5258] _cell_length_c [7.5258] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Gd2LuTa] _chemical_formula_sum '[Gd8 Lu4 Ta4]' _cell_volume [426.2437] _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 8 0.2500 0.2500 0.2500 1 Lu Lu1 4 0.0000 0.0000 0.5000 1 Ta Ta2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001298606
PmTlAgPt
data_[Pm4Tl4Ag4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0625] _cell_length_b [7.0625] _cell_length_c [7.0625] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmTlAgPt] _chemical_formula_sum '[Pm4 Tl4 Ag4 Pt4]' _cell_volume [352.2632] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.0000 0.5000 1 Tl Tl1 4 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.2500 0.2500 0.7500 1 Pt Pt3 4 0.2500 0.2500 0.2500 1 ]
OQMD
841451
PrMgRu
data_[Pr4Mg4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Mg 1.3100 1.5000 0.8600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5884] _cell_length_b [6.5884] _cell_length_c [6.5884] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PrMgRu] _chemical_formula_sum '[Pr4 Mg4 Ru4]' _cell_volume [285.9880] _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 0.2500 0.2500 0.7500 1 Mg Mg1 4 0.0000 0.0000 0.0000 1 Ru Ru2 4 0.2500 0.2500 0.2500 1 ]