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8.78k
ALEX_PBE
agm004239300
Mg2TaIn
data_[Mg2Ta1In1] 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 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.1737] _cell_length_b [5.0247] _cell_length_c [5.0816] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Mg2TaIn] _chemical_formula_sum '[Mg2 Ta1 In1]' _cell_volume [81.0335] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.0000 0.0000 0.5000 1 Mg Mg1 1 0.5000 0.5000 0.5000 1 Ta Ta2 1 0.5000 0.0000 0.0000 1 In In3 1 0.0000 0.5000 0.0000 1 ]
MP
mp-1182172
C3N4
data_[C6N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.2979] _cell_length_b [9.3181] _cell_length_c [5.9092] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [C3N4] _chemical_formula_sum '[C6 N8]' _cell_volume [126.5257] _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 [ C C0 4 0.0000 0.1309 0.8977 1 C C1 2 0.0000 0.0000 0.2785 1 N N2 4 0.0000 0.3106 0.3324 1 N N3 2 0.0000 0.0000 0.0311 1 N N4 2 0.0000 0.5000 0.8908 1 ]
OQMD
1708474
CeBO3
data_[Ce1B1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.5924] _cell_length_b [3.5924] _cell_length_c [3.5924] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CeBO3] _chemical_formula_sum '[Ce1 B1 O3]' _cell_volume [46.3611] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.5000 0.5000 0.5000 1 B B1 1 0.0000 0.0000 0.0000 1 O O2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005171398
SmGa2PbAu5
data_[Sm1Ga2Pb1Au5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ga 1.8100 1.3000 0.7600 Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5639] _cell_length_b [4.5639] _cell_length_c [8.9954] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SmGa2PbAu5] _chemical_formula_sum '[Sm1 Ga2 Pb1 Au5]' _cell_volume [187.3698] _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 [ Sm Sm0 1 0.0000 0.0000 0.0000 1 Ga Ga1 2 0.5000 0.5000 0.1367 1 Pb Pb2 1 0.0000 0.0000 0.5000 1 Au Au3 4 0.0000 0.5000 0.2672 1 Au Au4 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005909996
La2PrHg8
data_[La4Pr2Hg16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.3312] _cell_length_b [7.5014] _cell_length_c [15.0936] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [La2PrHg8] _chemical_formula_sum '[La4 Pr2 Hg16]' _cell_volume [603.6139] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.5000 0.1922 1 Pr Pr1 2 0.0000 0.5000 0.5000 1 Hg Hg2 8 0.0000 0.2108 0.3540 1 Hg Hg3 4 0.0000 0.0000 0.1581 1 Hg Hg4 4 0.0000 0.2848 0.0000 1 ]
ALEX_PBE
agm004648653
Sm3Er2PaAs6
data_[Sm6Er4Pa2As12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Er 1.2400 1.7500 1.0300 Pa 1.5000 1.8000 1.0400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.1696] _cell_length_b [12.4192] _cell_length_c [7.1956] _cell_angle_alpha [90.0000] _cell_angle_beta [109.3641] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm3Er2PaAs6] _chemical_formula_sum '[Sm6 Er4 Pa2 As12]' _cell_volume [604.4585] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.1678 0.5000 1 Sm Sm1 2 0.0000 0.5000 0.5000 1 Er Er2 4 0.0000 0.3336 0.0000 1 Pa Pa3 2 0.0000 0.0000 0.0000 1 As As4 8 0.2450 0.1651 0.2401 1 As As5 4 0.2499 0.0000 0.7606 1 ]
ALEX_PBE
agm003963733
CaAlTl2
data_[Ca1Al1Tl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7441] _cell_length_b [4.7441] _cell_length_c [4.6173] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaAlTl2] _chemical_formula_sum '[Ca1 Al1 Tl2]' _cell_volume [103.9201] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.5000 1 Al Al1 1 0.5000 0.5000 0.5000 1 Tl Tl2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001568115
HfAg2OsF
data_[Hf1Ag2Os1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ag 1.9300 1.6000 1.0867 Os 2.2000 1.3000 0.6730 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1761] _cell_length_b [5.1761] _cell_length_c [3.8353] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfAg2OsF] _chemical_formula_sum '[Hf1 Ag2 Os1 F1]' _cell_volume [102.7547] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.0000 0.0000 0.0000 1 Ag Ag1 2 0.0000 0.5000 0.0000 1 Os Os2 1 0.5000 0.5000 0.5000 1 F F3 1 0.0000 0.0000 0.5000 1 ]
MP
mp-17412
BaPr2O4
data_[Ba4Pr8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pr 1.1300 1.8500 1.0600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.7913] _cell_length_b [3.6654] _cell_length_c [12.6867] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [BaPr2O4] _chemical_formula_sum '[Ba4 Pr8 O16]' _cell_volume [501.8208] _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 0.2487 0.7500 0.3533 1 Pr Pr1 4 0.0754 0.7500 0.6129 1 Pr Pr2 4 0.0802 0.7500 0.1113 1 O O3 4 0.0141 0.2500 0.7172 1 O O4 4 0.0710 0.7500 0.9233 1 O O5 4 0.1231 0.2500 0.4814 1 O O6 4 0.2120 0.2500 0.1715 1 ]
ALEX_PBE
agm005947694
Tb2DyTc9
data_[Tb6Dy3Tc27] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Dy 1.2200 1.7500 1.1310 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.3558] _cell_length_b [5.3558] _cell_length_c [26.2445] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tb2DyTc9] _chemical_formula_sum '[Tb6 Dy3 Tc27]' _cell_volume [651.9653] _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 [ Tb Tb0 6 0.0000 0.0000 0.1437 1 Dy Dy1 3 0.0000 0.0000 0.0000 1 Tc Tc2 18 0.0096 0.5048 0.9169 1 Tc Tc3 6 0.0000 0.0000 0.3379 1 Tc Tc4 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm003575190
Li(NpSe2)3
data_[Li4Np12Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Np 1.3600 1.7500 1.0000 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [11.0364] _cell_length_b [13.4623] _cell_length_c [6.8900] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Li(NpSe2)3] _chemical_formula_sum '[Li4 Np12 Se24]' _cell_volume [1023.6943] _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 0.1905 0.0126 1 Np Np1 8 0.1788 0.1024 0.4811 1 Np Np2 4 0.0000 0.3956 0.3806 1 Se Se3 8 0.1621 0.4656 0.6795 1 Se Se4 8 0.1755 0.2684 0.2090 1 Se Se5 4 0.0000 0.0237 0.2095 1 Se Se6 4 0.0000 0.2301 0.6434 1 ]
ALEX_PBE
agm004533397
LiCa2Al4Ga3
data_[Li1Ca2Al4Ga3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.2445] _cell_length_b [4.2445] _cell_length_c [11.2607] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [LiCa2Al4Ga3] _chemical_formula_sum '[Li1 Ca2 Al4 Ga3]' _cell_volume [202.8750] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.5000 1 Ca Ca1 2 0.0000 0.5000 0.2469 1 Al Al2 2 0.0000 0.5000 0.6354 1 Al Al3 1 0.0000 0.0000 0.0000 1 Al Al4 1 0.5000 0.5000 0.0000 1 Ga Ga5 2 0.0000 0.5000 0.8599 1 Ga Ga6 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004359432
SrLiSe2
data_[Sr1Li1Se2] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.2952] _cell_length_b [4.2952] _cell_length_c [6.0745] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [SrLiSe2] _chemical_formula_sum '[Sr1 Li1 Se2]' _cell_volume [112.0687] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.5000 0.3755 1 Li Li1 1 0.0000 0.0000 0.8606 1 Se Se2 1 0.0000 0.0000 0.3883 1 Se Se3 1 0.5000 0.5000 0.8756 1 ]
ALEX_SCAN
agm002475514
Fe3ReRh
data_[Fe3Re1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Re 1.9000 1.3500 0.7125 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.3386] _cell_length_b [4.3386] _cell_length_c [4.3386] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Fe3ReRh] _chemical_formula_sum '[Fe3 Re1 Rh1]' _cell_volume [81.6694] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 3 0.0000 0.0000 0.5000 1 Re Re1 1 0.0000 0.0000 0.0000 1 Rh Rh2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm006137803
Ba6SiHg5
data_[Ba12Si2Hg10] 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 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.8765] _cell_length_b [17.7100] _cell_length_c [8.3808] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ba6SiHg5] _chemical_formula_sum '[Ba12 Si2 Hg10]' _cell_volume [872.2139] _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 8 0.0000 0.1617 0.2447 1 Ba Ba1 4 0.0000 0.5000 0.2379 1 Si Si2 2 0.0000 0.0000 0.0000 1 Hg Hg3 4 0.0000 0.3302 0.5000 1 Hg Hg4 4 0.0000 0.3306 0.0000 1 Hg Hg5 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005689423
Pu3Ga8Tc3
data_[Pu6Ga16Tc6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Ga 1.8100 1.3000 0.7600 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.4042] _cell_length_b [9.4301] _cell_length_c [12.2944] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Pu3Ga8Tc3] _chemical_formula_sum '[Pu6 Ga16 Tc6]' _cell_volume [510.6148] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 4 0.0000 0.0000 0.2053 1 Pu Pu1 2 0.0000 0.0000 0.5000 1 Ga Ga2 8 0.0000 0.2867 0.3657 1 Ga Ga3 8 0.0000 0.3607 0.1483 1 Tc Tc4 4 0.0000 0.1607 0.0000 1 Tc Tc5 2 0.0000 0.5000 0.5000 1 ]
OQMD
556551
ThZr2Mo
data_[Th4Zr8Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Zr 1.3300 1.5500 0.8600 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0801] _cell_length_b [7.0801] _cell_length_c [7.0801] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ThZr2Mo] _chemical_formula_sum '[Th4 Zr8 Mo4]' _cell_volume [354.9151] _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 [ Th Th0 4 0.0000 0.0000 0.0000 1 Zr Zr1 8 0.2500 0.2500 0.2500 1 Mo Mo2 4 0.0000 0.0000 0.5000 1 ]
OQMD
1468072
CrPRh
data_[Cr4P4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.9761] _cell_length_b [3.7335] _cell_length_c [7.1330] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [CrPRh] _chemical_formula_sum '[Cr4 P4 Rh4]' _cell_volume [159.1498] _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 [ Cr Cr0 4 0.0323 0.2500 0.3265 1 P P1 4 0.2493 0.2500 0.6188 1 Rh Rh2 4 0.1515 0.2500 0.9319 1 ]
OQMD
1631680
Cs2PrDyO4
data_[Cs2Pr1Dy1O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pr 1.1300 1.8500 1.0600 Dy 1.2200 1.7500 1.1310 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.6026] _cell_length_b [3.6026] _cell_length_c [13.6183] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Cs2PrDyO4] _chemical_formula_sum '[Cs2 Pr1 Dy1 O4]' _cell_volume [153.0663] _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 2 0.3333 0.6667 0.7536 1 Pr Pr1 1 0.0000 0.0000 0.5000 1 Dy Dy2 1 0.0000 0.0000 0.0000 1 O O3 2 0.3333 0.6667 0.0809 1 O O4 2 0.3333 0.6667 0.4094 1 ]
ALEX_PBE
agm004976117
InGa2MoO6
data_[In4Ga8Mo4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.8465] _cell_length_b [9.3909] _cell_length_c [5.5651] _cell_angle_alpha [90.0000] _cell_angle_beta [99.9754] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [InGa2MoO6] _chemical_formula_sum '[In4 Ga8 Mo4 O24]' _cell_volume [506.8088] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 4 0.0000 0.0950 0.2500 1 Ga Ga1 8 0.1889 0.4103 0.3009 1 Mo Mo2 4 0.0000 0.2759 0.7500 1 O O3 8 0.1145 0.0931 0.6306 1 O O4 8 0.1164 0.2586 0.1132 1 O O5 8 0.1378 0.4262 0.6115 1 ]
ALEX_PBE
agm003341288
Tb3(PmMg2)2
data_[Tb12Pm8Mg16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pm 1.1300 1.8500 1.1100 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [16.0305] _cell_length_b [11.4612] _cell_length_c [5.7673] _cell_angle_alpha [90.0000] _cell_angle_beta [98.2027] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Tb3(PmMg2)2] _chemical_formula_sum '[Tb12 Pm8 Mg16]' _cell_volume [1048.7826] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.1538 0.1196 0.6023 1 Tb Tb1 4 0.0000 0.3813 0.7500 1 Pm Pm2 8 0.2209 0.3899 0.8437 1 Mg Mg3 8 0.0526 0.1311 0.0428 1 Mg Mg4 8 0.1109 0.3623 0.2992 1 ]
ALEX_PBE
agm004117606
TlAg3
data_[Tl2Ag6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.9433] _cell_length_b [8.8243] _cell_length_c [3.0778] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [TlAg3] _chemical_formula_sum '[Tl2 Ag6]' _cell_volume [161.4166] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.0000 0.0000 1 Ag Ag1 4 0.2500 0.2500 0.5000 1 Ag Ag2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001147022
Pu2MnTl
data_[Pu2Mn1Tl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Mn 1.5500 1.4000 0.6483 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2218] _cell_length_b [3.2218] _cell_length_c [8.7264] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pu2MnTl] _chemical_formula_sum '[Pu2 Mn1 Tl1]' _cell_volume [90.5806] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 2 0.5000 0.5000 0.2068 1 Mn Mn1 1 0.0000 0.0000 0.0000 1 Tl Tl2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005753521
PmNd4Mg
data_[Pm1Nd4Mg1] 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 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6934] _cell_length_b [3.6934] _cell_length_c [14.6368] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PmNd4Mg] _chemical_formula_sum '[Pm1 Nd4 Mg1]' _cell_volume [199.6648] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 1 0.0000 0.0000 0.0000 1 Nd Nd1 2 0.0000 0.0000 0.3509 1 Nd Nd2 2 0.5000 0.5000 0.1767 1 Mg Mg3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001315894
EuYCdPb
data_[Eu4Y4Cd4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Y 1.2200 1.8000 1.0400 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 [7.7356] _cell_length_b [7.7356] _cell_length_c [7.7356] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [EuYCdPb] _chemical_formula_sum '[Eu4 Y4 Cd4 Pb4]' _cell_volume [462.8995] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Eu Eu0 4 0.0000 0.0000 0.0000 1 Y Y1 4 0.0000 0.0000 0.5000 1 Cd Cd2 4 0.2500 0.2500 0.2500 1 Pb Pb3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm003438290
Nd3Al2Zn
data_[Nd3Al2Zn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6809] _cell_length_b [3.6809] _cell_length_c [11.3741] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Nd3Al2Zn] _chemical_formula_sum '[Nd3 Al2 Zn1]' _cell_volume [154.1102] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.5000 0.5000 0.3382 1 Nd Nd1 1 0.5000 0.5000 0.0000 1 Al Al2 2 0.0000 0.0000 0.1713 1 Zn Zn3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002064523
NbFeCuTe
data_[Nb3Fe3Cu3Te3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.0978] _cell_length_b [4.0978] _cell_length_c [14.3943] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [NbFeCuTe] _chemical_formula_sum '[Nb3 Fe3 Cu3 Te3]' _cell_volume [209.3273] _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 [ Nb Nb0 3 0.0000 0.0000 0.3305 1 Fe Fe1 3 0.0000 0.0000 0.7186 1 Cu Cu2 3 0.0000 0.0000 0.5520 1 Te Te3 3 0.0000 0.0000 0.1270 1 ]
ALEX_PBE
agm004597722
Ac6HgRh2Br3
data_[Ac12Hg2Rh4Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Hg 2.0000 1.5000 1.2450 Rh 2.2800 1.3500 0.7450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [20.9838] _cell_length_b [4.3883] _cell_length_c [9.8229] _cell_angle_alpha [90.0000] _cell_angle_beta [109.1088] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac6HgRh2Br3] _chemical_formula_sum '[Ac12 Hg2 Rh4 Br6]' _cell_volume [854.6742] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0213 0.0000 0.2538 1 Ac Ac1 4 0.1631 0.5000 0.1282 1 Ac Ac2 4 0.1821 0.5000 0.5571 1 Hg Hg3 2 0.0000 0.5000 0.0000 1 Rh Rh4 4 0.1689 0.0000 0.3408 1 Br Br5 4 0.1646 0.0000 0.8415 1 Br Br6 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005636011
Li2Sm3Ga8
data_[Li2Sm3Ga8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sm 1.1700 1.8500 1.2290 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.8502] _cell_length_b [5.9493] _cell_length_c [7.8694] _cell_angle_alpha [94.6564] _cell_angle_beta [105.5931] _cell_angle_gamma [91.3269] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Li2Sm3Ga8] _chemical_formula_sum '[Li2 Sm3 Ga8]' _cell_volume [262.6517] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.2022 0.5161 0.1210 1 Sm Sm1 2 0.3013 0.6492 0.6846 1 Sm Sm2 1 0.0000 0.0000 0.0000 1 Ga Ga3 2 0.0546 0.1601 0.6547 1 Ga Ga4 2 0.2096 0.2494 0.3738 1 Ga Ga5 2 0.4157 0.8389 0.3597 1 Ga Ga6 2 0.4527 0.1953 0.9261 1 ]
ALEX_PBE
agm002224466
SmGeN2
data_[Sm4Ge4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.7334] _cell_length_b [5.7334] _cell_length_c [6.6888] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [SmGeN2] _chemical_formula_sum '[Sm4 Ge4 N8]' _cell_volume [219.8737] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.0000 0.5000 1 Ge Ge1 4 0.0000 0.0000 0.0000 1 N N2 8 0.1623 0.2500 0.1250 1 ]
ALEX_PBE
agm003907988
LiScMo2
data_[Li2Sc2Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sc 1.3600 1.6000 0.8850 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.1485] _cell_length_b [2.6855] _cell_length_c [5.5413] _cell_angle_alpha [90.0000] _cell_angle_beta [92.1215] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [LiScMo2] _chemical_formula_sum '[Li2 Sc2 Mo4]' _cell_volume [136.0476] _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 0.2523 0.0000 0.7563 1 Sc Sc1 2 0.0004 0.5000 0.5045 1 Mo Mo2 2 0.2515 0.5000 0.2230 1 Mo Mo3 2 0.4958 0.5000 0.0161 1 ]
ALEX_PBE
agm001471201
SnPtNO2
data_[Sn1Pt1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9950] _cell_length_b [3.9950] _cell_length_c [4.0886] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SnPtNO2] _chemical_formula_sum '[Sn1 Pt1 N1 O2]' _cell_volume [65.2557] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 1 0.0000 0.0000 0.5000 1 Pt Pt1 1 0.5000 0.5000 0.5000 1 N N2 1 0.0000 0.0000 0.0000 1 O O3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003467453
TbNd2Sm5
data_[Tb2Nd4Sm10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [7.2715] _cell_length_b [14.5467] _cell_length_c [5.1257] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [TbNd2Sm5] _chemical_formula_sum '[Tb2 Nd4 Sm10]' _cell_volume [542.1805] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.5000 0.0000 1 Nd Nd1 4 0.2493 0.6245 0.5000 1 Sm Sm2 4 0.0007 0.2505 0.0000 1 Sm Sm3 4 0.2496 0.8753 0.5000 1 Sm Sm4 2 0.0000 0.0000 0.0000 1 ]
OQMD
459481
SnBiIr2
data_[Sn4Bi4Ir8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Bi 2.0200 1.6000 1.0350 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7342] _cell_length_b [6.7342] _cell_length_c [6.7342] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SnBiIr2] _chemical_formula_sum '[Sn4 Bi4 Ir8]' _cell_volume [305.3988] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 4 0.0000 0.0000 0.0000 1 Bi Bi1 4 0.0000 0.0000 0.5000 1 Ir Ir2 8 0.2500 0.2500 0.2500 1 ]
QE_TB
JQE-865674
ZrZn2
data_[Zr1Zn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.5617] _cell_length_b [5.3958] _cell_length_c [5.1001] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [ZrZn2] _chemical_formula_sum '[Zr1 Zn2]' _cell_volume [125.5360] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.0000 0.0000 0.4000 1 Zn Zn1 2 0.0000 0.2000 0.0000 1 ]
ALEX_PBE
agm004604435
Nd2Er(AgSe2)3
data_[Nd4Er2Ag6Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Er 1.2400 1.7500 1.0300 Ag 1.9300 1.6000 1.0867 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.3229] _cell_length_b [4.2968] _cell_length_c [9.6596] _cell_angle_alpha [90.0000] _cell_angle_beta [102.8259] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd2Er(AgSe2)3] _chemical_formula_sum '[Nd4 Er2 Ag6 Se12]' _cell_volume [660.5844] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.1599 0.0000 0.3148 1 Er Er1 2 0.0000 0.5000 0.0000 1 Ag Ag2 4 0.1660 0.0000 0.7290 1 Ag Ag3 2 0.0000 0.5000 0.5000 1 Se Se4 4 0.0198 0.0000 0.8099 1 Se Se5 4 0.1572 0.5000 0.5389 1 Se Se6 4 0.1759 0.5000 0.1184 1 ]
ALEX_PBE
agm003823231
CaZrBr2
data_[Ca4Zr4Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zr 1.3300 1.5500 0.8600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7240] _cell_length_b [7.7240] _cell_length_c [7.7240] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaZrBr2] _chemical_formula_sum '[Ca4 Zr4 Br8]' _cell_volume [460.8169] _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 0.2500 0.2500 0.2500 1 Zr Zr1 4 0.0000 0.0000 0.5000 1 Br Br2 4 0.0000 0.0000 0.0000 1 Br Br3 4 0.2500 0.2500 0.7500 1 ]
ALEX_SCAN
agm004395061
SiHgRu2
data_[Si3Hg3Ru6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Hg 2.0000 1.5000 1.2450 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.8317] _cell_length_b [2.8317] _cell_length_c [26.1213] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [SiHgRu2] _chemical_formula_sum '[Si3 Hg3 Ru6]' _cell_volume [181.3926] _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 [ Si Si0 3 0.0000 0.0000 0.4894 1 Hg Hg1 3 0.0000 0.0000 0.2501 1 Ru Ru2 3 0.0000 0.0000 0.0081 1 Ru Ru3 3 0.0000 0.0000 0.7524 1 ]
ALEX_PBE
agm003675439
Ba5TmO6
data_[Ba10Tm2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tm 1.2500 1.7500 1.0950 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.6689] _cell_length_b [11.5835] _cell_length_c [6.6226] _cell_angle_alpha [90.0000] _cell_angle_beta [109.3622] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ba5TmO6] _chemical_formula_sum '[Ba10 Tm2 O12]' _cell_volume [482.6570] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.1641 0.5000 1 Ba Ba1 4 0.0000 0.3324 0.0000 1 Ba Ba2 2 0.0000 0.5000 0.5000 1 Tm Tm3 2 0.0000 0.0000 0.0000 1 O O4 8 0.2150 0.1419 0.2168 1 O O5 4 0.2112 0.0000 0.7753 1 ]
OQMD
1219332
DyCr
data_[Dy4Cr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5430] _cell_length_b [6.5430] _cell_length_c [6.5430] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [DyCr] _chemical_formula_sum '[Dy4 Cr4]' _cell_volume [280.1101] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.2500 0.2500 0.7500 1 Cr Cr1 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002973589
La2Cu2Rh
data_[La4Cu4Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cu 1.9000 1.3500 0.8200 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.2572] _cell_length_b [7.2572] _cell_length_c [4.1063] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [La2Cu2Rh] _chemical_formula_sum '[La4 Cu4 Rh2]' _cell_volume [216.2669] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.1860 0.6860 0.5000 1 Cu Cu1 4 0.1195 0.3805 0.0000 1 Rh Rh2 2 0.0000 0.0000 0.0000 1 ]
OQMD
519235
MgNp2Sb
data_[Mg4Np8Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Np 1.3600 1.7500 1.0000 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4077] _cell_length_b [7.4077] _cell_length_c [7.4077] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [MgNp2Sb] _chemical_formula_sum '[Mg4 Np8 Sb4]' _cell_volume [406.4972] _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 Np Np1 8 0.2500 0.2500 0.2500 1 Sb Sb2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004953938
SrPr2BiO6
data_[Sr3Pr6Bi3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pr 1.1300 1.8500 1.0600 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [6.1516] _cell_length_b [6.1516] _cell_length_c [15.8391] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [SrPr2BiO6] _chemical_formula_sum '[Sr3 Pr6 Bi3 O18]' _cell_volume [519.0811] _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 [ Sr Sr0 3 0.0000 0.0000 0.1986 1 Pr Pr1 3 0.0000 0.0000 0.4714 1 Pr Pr2 3 0.0000 0.0000 0.9749 1 Bi Bi3 3 0.0000 0.0000 0.6856 1 O O4 9 0.0127 0.7325 0.5879 1 O O5 9 0.0379 0.3598 0.7481 1 ]
ALEX_PBE
agm001083560
Th4Cd2C
data_[Th8Cd4C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Cd 1.6900 1.5500 1.0900 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.0772] _cell_length_b [5.0772] _cell_length_c [15.7216] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Th4Cd2C] _chemical_formula_sum '[Th8 Cd4 C2]' _cell_volume [405.2784] _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 [ Th Th0 4 0.0000 0.0000 0.1587 1 Th Th1 4 0.0000 0.5000 0.0000 1 Cd Cd2 4 0.0000 0.0000 0.3632 1 C C3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006129778
RbNa4Bi5
data_[Rb1Na4Bi5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4655] _cell_length_b [3.4655] _cell_length_c [25.6071] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbNa4Bi5] _chemical_formula_sum '[Rb1 Na4 Bi5]' _cell_volume [307.5415] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.0000 1 Na Na1 2 0.0000 0.0000 0.2108 1 Na Na2 2 0.0000 0.0000 0.4042 1 Bi Bi3 2 0.5000 0.5000 0.1165 1 Bi Bi4 2 0.5000 0.5000 0.3082 1 Bi Bi5 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004173546
FeP2Au
data_[Fe3P6Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.1713] _cell_length_b [3.1713] _cell_length_c [20.5631] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [FeP2Au] _chemical_formula_sum '[Fe3 P6 Au3]' _cell_volume [179.1007] _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 [ Fe Fe0 3 0.0000 0.0000 0.2620 1 P P1 3 0.0000 0.0000 0.0009 1 P P2 3 0.0000 0.0000 0.7400 1 Au Au3 3 0.0000 0.0000 0.4971 1 ]
ALEX_PBE
agm004943520
Na2AlSbAu6
data_[Na8Al4Sb4Au24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Al 1.6100 1.2500 0.6750 Sb 2.0500 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.2486] _cell_length_b [10.2486] _cell_length_c [10.2486] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Na2AlSbAu6] _chemical_formula_sum '[Na8 Al4 Sb4 Au24]' _cell_volume [1076.4359] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 8 0.2500 0.2500 0.2500 1 Al Al1 4 0.0000 0.0000 0.0000 1 Sb Sb2 4 0.0000 0.0000 0.5000 1 Au Au3 24 0.0000 0.0000 0.2388 1 ]
ALEX_SCAN
agm002608336
SrTa3Ru
data_[Sr1Ta3Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ta 1.5000 1.4500 0.8200 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6745] _cell_length_b [4.6745] _cell_length_c [4.6745] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SrTa3Ru] _chemical_formula_sum '[Sr1 Ta3 Ru1]' _cell_volume [102.1446] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.0000 1 Ta Ta1 3 0.0000 0.0000 0.5000 1 Ru Ru2 1 0.5000 0.5000 0.5000 1 ]
MP
mvc-5219
Ca2CrO5
data_[Ca8Cr4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ima2] _cell_length_a [15.4576] _cell_length_b [5.2687] _cell_length_c [5.5379] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [46] _chemical_formula_structural [Ca2CrO5] _chemical_formula_sum '[Ca8 Cr4 O20]' _cell_volume [451.0159] _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 8 0.1426 0.0524 0.4585 1 Cr Cr1 4 0.0000 0.0000 0.9570 1 O O2 8 0.0410 0.2126 0.7526 1 O O3 8 0.0994 0.6255 0.5510 1 O O4 4 0.2500 0.2296 0.7173 1 ]
OQMD
306269
BaCe
data_[Ba1Ce1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ce 1.1200 1.8500 1.0800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5310] _cell_length_b [4.5310] _cell_length_c [4.5310] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BaCe] _chemical_formula_sum '[Ba1 Ce1]' _cell_volume [93.0234] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1 Ce Ce1 1 0.5000 0.5000 0.5000 1 ]
MP
mp-755464
CeBrO
data_[Ce6Br6O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.9955] _cell_length_b [3.9955] _cell_length_c [30.3699] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CeBrO] _chemical_formula_sum '[Ce6 Br6 O6]' _cell_volume [419.8687] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 6 0.0000 0.0000 0.2151 1 Br Br1 6 0.0000 0.0000 0.3862 1 O O2 6 0.0000 0.0000 0.1373 1 ]
JARVIS-DFT
JVASP-74038
KBePt2
data_[K1Be1Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Be 1.5700 1.0500 0.5900 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.1318] _cell_length_b [3.1318] _cell_length_c [7.5578] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [KBePt2] _chemical_formula_sum '[K1 Be1 Pt2]' _cell_volume [74.1283] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.7483 1 Be Be1 1 0.0000 0.0000 0.3784 1 Pt Pt2 1 0.0000 0.0000 0.0634 1 Pt Pt3 1 0.5000 0.5000 0.3098 1 ]
OQMD
361711
PrSc2Cr
data_[Pr4Sc8Cr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sc 1.3600 1.6000 0.8850 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0929] _cell_length_b [7.0929] _cell_length_c [7.0929] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PrSc2Cr] _chemical_formula_sum '[Pr4 Sc8 Cr4]' _cell_volume [356.8335] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.0000 0.0000 1 Sc Sc1 8 0.2500 0.2500 0.2500 1 Cr Cr2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003475665
SmSn2Rh5
data_[Sm2Sn4Rh10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Sn 1.9600 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.1402] _cell_length_b [6.0475] _cell_length_c [12.0162] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [SmSn2Rh5] _chemical_formula_sum '[Sm2 Sn4 Rh10]' _cell_volume [300.8594] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.0000 0.0000 1 Sn Sn1 4 0.0000 0.5000 0.2175 1 Rh Rh2 8 0.0000 0.2257 0.3832 1 Rh Rh3 2 0.0000 0.5000 0.0000 1 ]
OQMD
1006737
Mg3(CuRe)2
data_[Mg9Cu6Re6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cu 1.9000 1.3500 0.8200 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.2942] _cell_length_b [4.2942] _cell_length_c [22.0650] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Mg3(CuRe)2] _chemical_formula_sum '[Mg9 Cu6 Re6]' _cell_volume [352.3660] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 3 0.0000 0.0000 0.1010 1 Mg Mg1 3 0.0000 0.0000 0.3602 1 Mg Mg2 3 0.0000 0.0000 0.6124 1 Re Re3 3 0.0000 0.0000 0.2235 1 Cu Cu4 3 0.0000 0.0000 0.4889 1 Re Re5 3 0.0000 0.0000 0.8622 1 Cu Cu6 3 0.0000 0.0000 0.9768 1 ]
ALEX_PBE
agm001637424
MnCo2RuN
data_[Mn1Co2Ru1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 Ru 2.2000 1.3000 0.6610 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7964] _cell_length_b [3.7964] _cell_length_c [3.9731] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnCo2RuN] _chemical_formula_sum '[Mn1 Co2 Ru1 N1]' _cell_volume [57.2621] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.5000 0.5000 0.5000 1 Co Co1 2 0.0000 0.5000 0.0000 1 Ru Ru2 1 0.0000 0.0000 0.5000 1 N N3 1 0.0000 0.0000 0.0000 1 ]
QE_TB
JQE-373611
VCoSi2
data_[V1Co1Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.9043] _cell_length_b [2.9043] _cell_length_c [4.8180] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [VCoSi2] _chemical_formula_sum '[V1 Co1 Si2]' _cell_volume [40.6405] _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 [ V V0 1 0.5000 0.5000 0.6105 1 Co Co1 1 0.0000 0.0000 0.9069 1 Si Si2 1 0.0000 0.0000 0.3830 1 Si Si3 1 0.5000 0.5000 0.1096 1 ]
ALEX_PBE
agm003898467
SrZn2Ir
data_[Sr1Zn2Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zn 1.6500 1.3500 0.8800 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2384] _cell_length_b [4.2384] _cell_length_c [4.4131] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrZn2Ir] _chemical_formula_sum '[Sr1 Zn2 Ir1]' _cell_volume [79.2784] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.5000 1 Zn Zn1 2 0.0000 0.5000 0.0000 1 Ir Ir2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005703748
ThAl11Ir
data_[Th2Al22Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Al 1.6100 1.2500 0.6750 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.2251] _cell_length_b [12.6276] _cell_length_c [7.2438] _cell_angle_alpha [90.0000] _cell_angle_beta [110.3040] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [ThAl11Ir] _chemical_formula_sum '[Th2 Al22 Ir2]' _cell_volume [448.2519] _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 [ Th Th0 2 0.0000 0.0000 0.0000 1 Al Al1 8 0.1097 0.3909 0.2265 1 Al Al2 8 0.1843 0.1748 0.3589 1 Al Al3 4 0.2500 0.2500 0.0000 1 Al Al4 2 0.0000 0.0000 0.5000 1 Ir Ir5 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm002587750
ZnTe3S
data_[Zn1Te3S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Te 2.1000 1.4000 1.2933 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.2316] _cell_length_b [5.2316] _cell_length_c [5.2316] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ZnTe3S] _chemical_formula_sum '[Zn1 Te3 S1]' _cell_volume [143.1852] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.0000 0.0000 0.0000 1 Te Te1 3 0.0000 0.0000 0.5000 1 S S2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004933243
Cs2InSbI6
data_[Cs6In3Sb3I18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 In 1.7800 1.5500 0.9400 Sb 2.0500 1.4500 0.8300 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [8.9478] _cell_length_b [8.9478] _cell_length_c [21.3942] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Cs2InSbI6] _chemical_formula_sum '[Cs6 In3 Sb3 I18]' _cell_volume [1483.4070] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 6 0.0000 0.0000 0.2535 1 In In1 3 -0.0000 0.0000 0.0000 1 Sb Sb2 3 -0.0000 0.0000 0.5000 1 I I3 18 0.0152 0.4586 0.2484 1 ]
ALEX_PBE
agm004217597
KSc2Rh
data_[K1Sc2Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sc 1.3600 1.6000 0.8850 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.6659] _cell_length_b [3.6659] _cell_length_c [8.6561] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [KSc2Rh] _chemical_formula_sum '[K1 Sc2 Rh1]' _cell_volume [116.3260] _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 0.5330 1 Sc Sc1 1 0.0000 0.0000 0.9336 1 Sc Sc2 1 0.5000 0.5000 0.1620 1 Rh Rh3 1 0.5000 0.5000 0.8714 1 ]
ALEX_PBE
agm002949826
Y2Cd2Sb
data_[Y4Cd4Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Cd 1.6900 1.5500 1.0900 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9927] _cell_length_b [3.9927] _cell_length_c [17.5882] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Y2Cd2Sb] _chemical_formula_sum '[Y4 Cd4 Sb2]' _cell_volume [280.3829] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.0000 0.4040 1 Cd Cd1 4 0.0000 0.5000 0.2500 1 Sb Sb2 2 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002196728
YAlBr
data_[Y2Al2Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Al 1.6100 1.2500 0.6750 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.1690] _cell_length_b [4.1690] _cell_length_c [10.7256] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [YAlBr] _chemical_formula_sum '[Y2 Al2 Br2]' _cell_volume [161.4448] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.0000 0.1923 1 Al Al1 2 0.3333 0.6667 0.9778 1 Br Br2 2 0.3333 0.6667 0.3492 1 ]
ALEX_PBE
agm002257994
TbSnBr3
data_[Tb4Sn4Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sn 1.9600 1.4500 0.8300 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.6875] _cell_length_b [18.0936] _cell_length_c [10.5152] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [TbSnBr3] _chemical_formula_sum '[Tb4 Sn4 Br12]' _cell_volume [701.5830] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.5000 0.0000 1 Sn Sn1 4 0.0000 0.2533 0.7500 1 Br Br2 8 0.0000 0.1111 0.5714 1 Br Br3 4 0.0000 0.4356 0.7500 1 ]
MP
mp-13453
BePd3
data_[Be4Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [2.8733] _cell_length_b [9.7439] _cell_length_c [7.6947] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [BePd3] _chemical_formula_sum '[Be4 Pd12]' _cell_volume [215.4255] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.0000 0.2529 0.7500 1 Pd Pd1 8 0.0000 0.1364 0.0611 1 Pd Pd2 4 0.0000 0.4327 0.2500 1 ]
ALEX_PBE
agm005741958
ErZn2Ga
data_[Er8Zn16Ga8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1829] _cell_length_b [16.0641] _cell_length_c [8.9195] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [ErZn2Ga] _chemical_formula_sum '[Er8 Zn16 Ga8]' _cell_volume [599.3421] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.3008 0.2500 1 Er Er1 4 0.0000 0.5000 0.0000 1 Zn Zn2 8 0.0000 0.3085 0.6064 1 Zn Zn3 4 0.0000 0.0484 0.7500 1 Zn Zn4 4 0.0000 0.1032 0.2500 1 Ga Ga5 8 0.0000 0.1441 0.5277 1 ]
OQMD
1000031
CsCrCuNi
data_[Cs4Cr4Cu4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cr 1.6600 1.4000 0.9400 Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8121] _cell_length_b [6.8121] _cell_length_c [6.8121] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CsCrCuNi] _chemical_formula_sum '[Cs4 Cr4 Cu4 Ni4]' _cell_volume [316.1193] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.2500 0.2500 0.7500 1 Cr Cr1 4 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.2500 0.2500 0.2500 1 Ni Ni3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001596466
BaAl2VCo
data_[Ba1Al2V1Co1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Al 1.6100 1.2500 0.6750 V 1.6300 1.3500 0.7775 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6818] _cell_length_b [4.6818] _cell_length_c [4.8258] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaAl2VCo] _chemical_formula_sum '[Ba1 Al2 V1 Co1]' _cell_volume [105.7806] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.5000 1 Al Al1 2 0.0000 0.5000 0.0000 1 V V2 1 0.0000 0.0000 0.5000 1 Co Co3 1 0.0000 0.0000 0.0000 1 ]
OQMD
741524
MgInRe2
data_[Mg4In4Re8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 In 1.7800 1.5500 0.9400 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3970] _cell_length_b [6.3970] _cell_length_c [6.3970] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgInRe2] _chemical_formula_sum '[Mg4 In4 Re8]' _cell_volume [261.7758] _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 In In1 4 0.2500 0.2500 0.7500 1 Re Re2 4 0.0000 0.0000 0.5000 1 Re Re3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003651666
Pm4Nd5Sm
data_[Pm8Nd10Sm2] 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 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [10.6185] _cell_length_b [10.6185] _cell_length_c [6.2708] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [Pm4Nd5Sm] _chemical_formula_sum '[Pm8 Nd10 Sm2]' _cell_volume [707.0519] _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 8 0.0000 0.3257 0.4415 1 Nd Nd1 8 0.1893 0.1893 0.9584 1 Nd Nd2 2 0.0000 0.0000 0.6870 1 Sm Sm3 2 0.0000 0.0000 0.2237 1 ]
OQMD
716988
Sc2AlCo
data_[Sc8Al4Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Al 1.6100 1.2500 0.6750 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3898] _cell_length_b [6.3898] _cell_length_c [6.3898] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Sc2AlCo] _chemical_formula_sum '[Sc8 Al4 Co4]' _cell_volume [260.8938] _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 Sc Sc1 4 0.2500 0.2500 0.2500 1 Al Al2 4 0.0000 0.0000 0.5000 1 Co Co3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm001487941
LiLa2AlI
data_[Li1La2Al1I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Al 1.6100 1.2500 0.6750 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.9896] _cell_length_b [5.9896] _cell_length_c [5.5143] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiLa2AlI] _chemical_formula_sum '[Li1 La2 Al1 I1]' _cell_volume [197.8287] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.5000 0.5000 1 La La1 2 0.0000 0.5000 0.0000 1 Al Al2 1 0.0000 0.0000 0.5000 1 I I3 1 0.0000 0.0000 0.0000 1 ]
OQMD
1528314
Ca6YbTl2PbN2
data_[Ca12Yb2Tl4Pb2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Yb 1.1000 1.7500 1.0840 Tl 1.6200 1.9000 1.3325 Pb 2.3300 1.8000 1.1225 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.9322] _cell_length_b [24.5140] _cell_length_c [4.8814] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ca6YbTl2PbN2] _chemical_formula_sum '[Ca12 Yb2 Tl4 Pb2 N4]' _cell_volume [590.2083] _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 0.0959 0.5000 1 Ca Ca1 4 0.0000 0.1958 0.0000 1 Ca Ca2 4 0.0000 0.4031 0.0000 1 Yb Yb3 2 0.0000 0.0000 0.0000 1 Tl Tl4 4 0.0000 0.2946 0.5000 1 Pb Pb5 2 0.0000 0.5000 0.5000 1 N N6 4 0.0000 0.1017 0.0000 1 ]
ALEX_PBE
agm005840582
PrAsN3
data_[Pr8As8N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 As 2.1800 1.1500 0.6600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.8127] _cell_length_b [10.4162] _cell_length_c [5.6228] _cell_angle_alpha [90.0000] _cell_angle_beta [101.2871] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [PrAsN3] _chemical_formula_sum '[Pr8 As8 N24]' _cell_volume [621.0241] _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 [ Pr Pr0 4 0.0000 0.1010 0.2500 1 Pr Pr1 4 0.0000 0.3368 0.7500 1 As As2 8 0.2157 0.4127 0.2671 1 N N3 8 0.1172 0.1073 0.6734 1 N N4 8 0.1264 0.2724 0.1573 1 N N5 8 0.1474 0.4674 0.5269 1 ]
MP
mp-1178419
Cr(SbO3)2
data_[Cr2Sb4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.2287] _cell_length_b [9.2592] _cell_length_c [4.7029] _cell_angle_alpha [90.0000] _cell_angle_beta [93.4280] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cr(SbO3)2] _chemical_formula_sum '[Cr2 Sb4 O12]' _cell_volume [227.2766] _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 [ Cr Cr0 2 0.0000 0.0000 0.0000 1 Sb Sb1 4 0.0000 0.3330 0.5000 1 O O2 8 0.1890 0.1785 0.7321 1 O O3 4 0.1552 0.5000 0.7342 1 ]
ALEX_PBE
agm001310229
CeErNiRu
data_[Ce4Er4Ni4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Er 1.2400 1.7500 1.0300 Ni 1.9100 1.3500 0.7400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8098] _cell_length_b [6.8098] _cell_length_c [6.8098] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CeErNiRu] _chemical_formula_sum '[Ce4 Er4 Ni4 Ru4]' _cell_volume [315.7986] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.0000 0.5000 1 Er Er1 4 0.0000 0.0000 0.0000 1 Ni Ni2 4 0.2500 0.2500 0.7500 1 Ru Ru3 4 0.2500 0.2500 0.2500 1 ]
OQMD
528032
LiAcNi2
data_[Li4Ac4Ni8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ac 1.1000 1.9500 1.2600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.6808] _cell_length_b [6.6808] _cell_length_c [6.6808] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LiAcNi2] _chemical_formula_sum '[Li4 Ac4 Ni8]' _cell_volume [298.1909] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.0000 1 Ac Ac1 4 0.0000 0.0000 0.5000 1 Ni Ni2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004805278
LiPr(InPd2)2
data_[Li3Pr3In6Pd12] 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 In 1.7800 1.5500 0.9400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.6002] _cell_length_b [4.6002] _cell_length_c [24.9539] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LiPr(InPd2)2] _chemical_formula_sum '[Li3 Pr3 In6 Pd12]' _cell_volume [457.3253] _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 In In2 6 0.0000 0.0000 0.2391 1 Pd Pd3 6 0.0000 0.0000 0.1275 1 Pd Pd4 6 0.0000 0.0000 0.3979 1 ]
OQMD
555227
Cd2RhW
data_[Cd8Rh4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Rh 2.2800 1.3500 0.7450 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4759] _cell_length_b [6.4759] _cell_length_c [6.4759] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cd2RhW] _chemical_formula_sum '[Cd8 Rh4 W4]' _cell_volume [271.5872] _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 [ Cd Cd0 8 0.2500 0.2500 0.2500 1 Rh Rh1 4 0.0000 0.0000 0.5000 1 W W2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005467735
La4MgW
data_[La16Mg4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.9555] _cell_length_b [8.9555] _cell_length_c [8.9555] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [La4MgW] _chemical_formula_sum '[La16 Mg4 W4]' _cell_volume [718.2490] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 16 0.1268 0.1268 0.6268 1 Mg Mg1 4 0.2500 0.2500 0.2500 1 W W2 4 0.0000 0.0000 0.0000 1 ]
QE_TB
JQE-707130
Ag2Pt
data_[Ag2Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [5.2099] _cell_length_b [4.1679] _cell_length_c [5.2915] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [Ag2Pt] _chemical_formula_sum '[Ag2 Pt1]' _cell_volume [114.8991] _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 [ Ag Ag0 1 0.0000 0.0000 0.0000 1 Ag Ag1 1 0.0000 0.0000 0.4000 1 Pt Pt2 1 0.4000 0.0000 0.0000 1 ]
ALEX_PBE
agm002930814
Mg2Fe2Ru
data_[Mg4Fe4Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Fe 1.8300 1.4000 0.8525 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.6273] _cell_length_b [3.6273] _cell_length_c [12.2079] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Mg2Fe2Ru] _chemical_formula_sum '[Mg4 Fe4 Ru2]' _cell_volume [160.6210] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.5000 0.2500 1 Fe Fe1 4 0.0000 0.0000 0.4141 1 Ru Ru2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005639150
ScPa2O6
data_[Sc2Pa4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Pa 1.5000 1.8000 1.0400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [5.2977] _cell_length_b [5.7525] _cell_length_c [9.3838] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [ScPa2O6] _chemical_formula_sum '[Sc2 Pa4 O12]' _cell_volume [285.9732] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.0000 0.0000 1 Pa Pa1 4 0.0000 0.5000 0.1914 1 O O2 8 0.2164 0.1635 0.1667 1 O O3 4 0.1738 0.6707 0.0000 1 ]
ALEX_PBE
agm002427046
TlPb3Br
data_[Tl1Pb3Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.8043] _cell_length_b [5.8043] _cell_length_c [5.8043] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TlPb3Br] _chemical_formula_sum '[Tl1 Pb3 Br1]' _cell_volume [195.5442] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.5000 0.5000 0.5000 1 Pb Pb1 3 0.0000 0.0000 0.5000 1 Br Br2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002797180
Na2SnB
data_[Na8Sn4B4] 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 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [10.8396] _cell_length_b [10.8396] _cell_length_c [4.3812] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Na2SnB] _chemical_formula_sum '[Na8 Sn4 B4]' _cell_volume [514.7843] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 8 0.0157 0.2500 0.6250 1 Sn Sn1 4 0.0000 0.0000 0.0000 1 B B2 4 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002381249
ScCdRh2
data_[Sc1Cd1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Cd 1.6900 1.5500 1.0900 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3842] _cell_length_b [4.3842] _cell_length_c [3.2881] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScCdRh2] _chemical_formula_sum '[Sc1 Cd1 Rh2]' _cell_volume [63.2017] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.0000 1 Cd Cd1 1 0.5000 0.5000 0.0000 1 Rh Rh2 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005844534
K2UBr7
data_[K8U4Br28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 U 1.3800 1.7500 0.9913 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [13.3519] _cell_length_b [9.1764] _cell_length_c [12.4807] _cell_angle_alpha [90.0000] _cell_angle_beta [98.6723] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [K2UBr7] _chemical_formula_sum '[K8 U4 Br28]' _cell_volume [1511.6792] _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 0.1393 0.1312 0.1359 1 U U1 4 0.0000 0.2965 0.7500 1 Br Br2 8 0.0826 0.0332 0.8662 1 Br Br3 8 0.1276 0.3833 0.9384 1 Br Br4 8 0.1596 0.2842 0.6419 1 Br Br5 4 0.0000 0.3979 0.2500 1 ]
ALEX_PBE
agm003747506
VSiTe4
data_[V4Si4Te16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Si 1.9000 1.1000 0.5400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.0403] _cell_length_b [5.2683] _cell_length_c [8.7376] _cell_angle_alpha [90.0000] _cell_angle_beta [105.5026] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [VSiTe4] _chemical_formula_sum '[V4 Si4 Te16]' _cell_volume [755.8639] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 4 0.2053 0.0000 0.7861 1 Si Si1 4 0.1105 0.0000 0.1574 1 Te Te2 4 0.0585 0.0000 0.8523 1 Te Te3 4 0.1183 0.0000 0.5056 1 Te Te4 4 0.1428 0.5000 0.2585 1 Te Te5 4 0.2349 0.5000 0.8669 1 ]
ALEX_PBE
agm004667860
Ba3Pu(BO4)2
data_[Ba3Pu1B2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pu 1.2800 1.7500 0.9675 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.6098] _cell_length_b [5.6098] _cell_length_c [7.4208] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Ba3Pu(BO4)2] _chemical_formula_sum '[Ba3 Pu1 B2 O8]' _cell_volume [202.2416] _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 0.3333 0.6667 0.7142 1 Ba Ba1 1 0.0000 0.0000 0.0000 1 Pu Pu2 1 0.0000 0.0000 0.5000 1 B B3 2 0.3333 0.6667 0.2456 1 O O4 6 0.1853 0.3705 0.3225 1 O O5 2 0.3333 0.6667 0.0549 1 ]
ALEX_PBE
agm004936423
Li6Br2NF
data_[Li24Br8N4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.2961] _cell_length_b [8.2961] _cell_length_c [8.2961] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Li6Br2NF] _chemical_formula_sum '[Li24 Br8 N4 F4]' _cell_volume [570.9794] _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 24 0.0000 0.0000 0.2665 1 Br Br1 8 0.2500 0.2500 0.2500 1 N N2 4 0.0000 0.0000 0.5000 1 F F3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001334351
RbTlSnBi
data_[Rb4Tl4Sn4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tl 1.6200 1.9000 1.3325 Sn 1.9600 1.4500 0.8300 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.1723] _cell_length_b [8.1723] _cell_length_c [8.1723] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [RbTlSnBi] _chemical_formula_sum '[Rb4 Tl4 Sn4 Bi4]' _cell_volume [545.7937] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.2500 0.2500 0.7500 1 Tl Tl1 4 0.0000 0.0000 0.0000 1 Sn Sn2 4 0.2500 0.2500 0.2500 1 Bi Bi3 4 0.0000 0.0000 0.5000 1 ]
OQMD
1308082
RbHoTe3Au
data_[Rb4Ho4Te12Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ho 1.2300 1.7500 1.0410 Te 2.1000 1.4000 1.2933 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.2415] _cell_length_b [16.8869] _cell_length_c [11.2752] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [RbHoTe3Au] _chemical_formula_sum '[Rb4 Ho4 Te12 Au4]' _cell_volume [807.5939] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.2564 0.7500 1 Ho Ho1 4 0.0000 0.5000 0.0000 1 Te Te2 8 0.0000 0.1279 0.0475 1 Te Te3 4 0.0000 0.4268 0.2500 1 Au Au4 4 0.0000 0.0362 0.2500 1 ]
ALEX_PBE
agm004995358
CuAgHgS2
data_[Cu2Ag2Hg2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [6.3700] _cell_length_b [6.2430] _cell_length_c [5.7079] _cell_angle_alpha [90.0000] _cell_angle_beta [94.1270] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [CuAgHgS2] _chemical_formula_sum '[Cu2 Ag2 Hg2 S4]' _cell_volume [226.4049] _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 0.5000 0.0000 0.0000 1 Ag Ag1 2 0.5000 0.3977 0.2500 1 Hg Hg2 2 0.0000 0.2350 0.2500 1 S S3 4 0.2671 0.2464 0.5681 1 ]
ALEX_PBE
agm003487180
Ti2VH6
data_[Ti4V2H12] 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 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.1004] _cell_length_b [4.2791] _cell_length_c [9.2128] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ti2VH6] _chemical_formula_sum '[Ti4 V2 H12]' _cell_volume [122.2270] _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 4 0.0000 0.0000 0.3360 1 V V1 2 0.0000 0.0000 0.0000 1 H H2 8 0.0000 0.2441 0.8367 1 H H3 4 0.0000 0.2651 0.5000 1 ]
ALEX_PBE
agm002055250
PbICl
data_[Pb2I2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pb 2.3300 1.8000 1.1225 I 2.6600 1.4000 1.2733 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.4814] _cell_length_b [4.6457] _cell_length_c [8.0262] _cell_angle_alpha [90.0000] _cell_angle_beta [111.0725] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [PbICl] _chemical_formula_sum '[Pb2 I2 Cl2]' _cell_volume [225.5078] _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 [ Pb Pb0 2 0.1735 0.7500 0.2671 1 I I1 2 0.2846 0.2500 0.5925 1 Cl Cl2 2 0.2304 0.2500 0.0706 1 ]
ALEX_PBE
agm002709678
Na2RhCl
data_[Na8Rh4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Rh 2.2800 1.3500 0.7450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0110] _cell_length_b [7.0110] _cell_length_c [7.0110] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Na2RhCl] _chemical_formula_sum '[Na8 Rh4 Cl4]' _cell_volume [344.6230] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 8 0.2500 0.2500 0.2500 1 Rh Rh1 4 0.0000 0.0000 0.5000 1 Cl Cl2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001586383
ZrMnCrW2
data_[Zr1Mn1Cr1W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4588] _cell_length_b [4.4588] _cell_length_c [4.6878] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZrMnCrW2] _chemical_formula_sum '[Zr1 Mn1 Cr1 W2]' _cell_volume [93.1990] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.0000 0.0000 0.5000 1 Mn Mn1 1 0.5000 0.5000 0.5000 1 Cr Cr2 1 0.0000 0.0000 0.0000 1 W W3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001293109
TiAlZnRh
data_[Ti4Al4Zn4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1538] _cell_length_b [6.1538] _cell_length_c [6.1538] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TiAlZnRh] _chemical_formula_sum '[Ti4 Al4 Zn4 Rh4]' _cell_volume [233.0372] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.0000 0.0000 1 Al Al1 4 0.0000 0.0000 0.5000 1 Zn Zn2 4 0.2500 0.2500 0.7500 1 Rh Rh3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005975697
LaPm3Nd7
data_[La2Pm6Nd14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.9679] _cell_length_b [10.2964] _cell_length_c [6.5397] _cell_angle_alpha [90.0000] _cell_angle_beta [95.7199] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LaPm3Nd7] _chemical_formula_sum '[La2 Pm6 Nd14]' _cell_volume [801.8476] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.5000 1 Pm Pm1 4 0.0000 0.1718 0.0000 1 Pm Pm2 2 0.0000 0.0000 0.5000 1 Nd Nd3 8 0.2493 0.3252 0.2604 1 Nd Nd4 4 0.2358 0.0000 0.2106 1 Nd Nd5 2 0.0000 0.5000 0.0000 1 ]