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8.78k
OQMD
1096042
AcBAsO
data_[Ac2B2As2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 B 2.0400 0.8500 0.4100 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [4.4136] _cell_length_b [4.5498] _cell_length_c [6.7535] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [AcBAsO] _chemical_formula_sum '[Ac2 B2 As2 O2]' _cell_volume [135.6184] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.2805 0.1031 1 B B1 2 0.5000 0.1651 0.4457 1 As As2 2 0.5000 0.2077 0.7576 1 O O3 2 0.0000 0.2256 0.4475 1 ]
ALEX_PBE
agm001328126
ScCdInRh
data_[Sc4Cd4In4Rh4] 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 In 1.7800 1.5500 0.9400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7155] _cell_length_b [6.7155] _cell_length_c [6.7155] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ScCdInRh] _chemical_formula_sum '[Sc4 Cd4 In4 Rh4]' _cell_volume [302.8564] _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 Cd Cd1 4 0.2500 0.2500 0.2500 1 In In2 4 0.0000 0.0000 0.5000 1 Rh Rh3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm004246229
Mg2HgAs
data_[Mg4Hg2As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Hg 2.0000 1.5000 1.2450 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.4006] _cell_length_b [4.1169] _cell_length_c [12.8715] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Mg2HgAs] _chemical_formula_sum '[Mg4 Hg2 As2]' _cell_volume [180.2042] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.0000 0.7997 1 Mg Mg1 2 0.0000 0.5000 0.0278 1 Hg Hg2 2 0.0000 0.0000 0.2028 1 As As3 2 0.0000 0.5000 0.4698 1 ]
OQMD
1526503
Zr3Ni2(As2Pd)2
data_[Zr3Ni2As4Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ni 1.9100 1.3500 0.7400 As 2.1800 1.1500 0.6600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [6.5628] _cell_length_b [3.8901] _cell_length_c [7.4704] _cell_angle_alpha [90.0000] _cell_angle_beta [90.4025] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [Zr3Ni2(As2Pd)2] _chemical_formula_sum '[Zr3 Ni2 As4 Pd2]' _cell_volume [190.7160] _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 0.0278 0.0000 0.1755 1 Zr Zr1 1 0.4738 0.5000 0.6954 1 Zr Zr2 1 0.5362 0.0000 0.3210 1 Ni Ni3 1 0.1437 0.0000 0.5543 1 Ni Ni4 1 0.6234 0.0000 0.9465 1 As As5 1 0.2243 0.0000 0.8629 1 As As6 1 0.2414 0.5000 0.3885 1 As As7 1 0.7529 0.5000 0.0967 1 As As8 1 0.7677 0.0000 0.6485 1 Pd Pd9 1 0.3587 0.5000 0.0637 1 Pd Pd10 1 0.8521 0.5000 0.4442 1 ]
ALEX_PBE
agm002269530
NdCdF6
data_[Nd4Cd4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Cd 1.6900 1.5500 1.0900 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.8525] _cell_length_b [8.8525] _cell_length_c [8.8525] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NdCdF6] _chemical_formula_sum '[Nd4 Cd4 F24]' _cell_volume [693.7506] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.0000 0.0000 1 Cd Cd1 4 0.0000 0.0000 0.5000 1 F F2 24 0.0000 0.0000 0.2560 1 ]
ALEX_PBE
agm001299368
DyNiHgPt
data_[Dy4Ni4Hg4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ni 1.9100 1.3500 0.7400 Hg 2.0000 1.5000 1.2450 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6779] _cell_length_b [6.6779] _cell_length_c [6.6779] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [DyNiHgPt] _chemical_formula_sum '[Dy4 Ni4 Hg4 Pt4]' _cell_volume [297.7900] _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 0.2500 1 Ni Ni1 4 0.0000 0.0000 0.5000 1 Hg Hg2 4 0.2500 0.2500 0.7500 1 Pt Pt3 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm001509481
HfTlSiSe2
data_[Hf1Tl1Si1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Tl 1.6200 1.9000 1.3325 Si 1.9000 1.1000 0.5400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1205] _cell_length_b [5.1205] _cell_length_c [5.5398] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfTlSiSe2] _chemical_formula_sum '[Hf1 Tl1 Si1 Se2]' _cell_volume [145.2481] _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 0.5000 1 Tl Tl1 1 0.0000 0.0000 0.0000 1 Si Si2 1 0.5000 0.5000 0.5000 1 Se Se3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001712729
ScSbIrI2
data_[Sc1Sb1Ir1I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Sb 2.0500 1.4500 0.8300 Ir 2.2000 1.3500 0.7650 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4802] _cell_length_b [5.4802] _cell_length_c [5.1018] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScSbIrI2] _chemical_formula_sum '[Sc1 Sb1 Ir1 I2]' _cell_volume [153.2216] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.5000 0.5000 0.5000 1 Sb Sb1 1 0.0000 0.0000 0.5000 1 Ir Ir2 1 0.0000 0.0000 0.0000 1 I I3 2 0.0000 0.5000 0.0000 1 ]
QE_TB
JQE-348258
Mg2NCl
data_[Mg4N2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.1525] _cell_length_b [3.1525] _cell_length_c [12.5410] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [Mg2NCl] _chemical_formula_sum '[Mg4 N2 Cl2]' _cell_volume [124.6325] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.0000 0.0000 1 Mg Mg1 2 0.0000 0.5000 0.7500 1 N N2 2 0.0000 0.5000 0.2500 1 Cl Cl3 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001734748
MnTcSeN2
data_[Mn1Tc1Se1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Tc 1.9000 1.3500 0.7417 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6402] _cell_length_b [3.6402] _cell_length_c [5.1990] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnTcSeN2] _chemical_formula_sum '[Mn1 Tc1 Se1 N2]' _cell_volume [68.8921] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0000 0.0000 0.0000 1 Tc Tc1 1 0.5000 0.5000 0.5000 1 Se Se2 1 0.0000 0.0000 0.5000 1 N N3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005712355
Tb3Al5Au6
data_[Tb6Al10Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Al 1.6100 1.2500 0.6750 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [4.4129] _cell_length_b [13.2786] _cell_length_c [9.4164] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [Tb3Al5Au6] _chemical_formula_sum '[Tb6 Al10 Au12]' _cell_volume [551.7744] _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 4 0.0000 0.1983 0.7474 1 Tb Tb1 2 0.0000 0.5000 0.7643 1 Al Al2 4 0.0000 0.1684 0.1049 1 Al Al3 4 0.0000 0.3647 0.4785 1 Al Al4 2 0.0000 0.5000 0.2419 1 Au Au5 4 0.0000 0.1638 0.3758 1 Au Au6 4 0.0000 0.3594 0.0325 1 Au Au7 2 0.0000 0.0000 0.5836 1 Au Au8 2 0.0000 0.0000 0.9523 1 ]
ALEX_PBE
agm004443539
AgGe
data_[Ag4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [5.3395] _cell_length_b [5.3395] _cell_length_c [5.6678] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [AgGe] _chemical_formula_sum '[Ag4 Ge4]' _cell_volume [161.5883] _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 [ Ag Ag0 4 0.1890 0.1890 0.0000 1 Ge Ge1 4 0.1834 0.1834 0.5000 1 ]
ALEX_PBE
agm005773478
Mg2PaPt3
data_[Mg4Pa2Pt6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Pa 1.5000 1.8000 1.0400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.5275] _cell_length_b [4.5275] _cell_length_c [12.5313] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Mg2PaPt3] _chemical_formula_sum '[Mg4 Pa2 Pt6]' _cell_volume [222.4510] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.3333 0.6667 0.6408 1 Mg Mg1 1 0.0000 0.0000 0.0000 1 Mg Mg2 1 0.0000 0.0000 0.5000 1 Pa Pa3 2 0.3333 0.6667 0.1790 1 Pt Pt4 2 0.0000 0.0000 0.2858 1 Pt Pt5 2 0.3333 0.6667 0.9389 1 Pt Pt6 2 0.3333 0.6667 0.4161 1 ]
ALEX_SCAN
agm004267832
CrFe2P
data_[Cr2Fe4P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.5933] _cell_length_b [2.5435] _cell_length_c [9.1288] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [CrFe2P] _chemical_formula_sum '[Cr2 Fe4 P2]' _cell_volume [83.4318] _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 0.6977 1 Fe Fe1 2 0.0000 0.0000 0.4396 1 Fe Fe2 2 0.5000 0.0000 0.0577 1 P P3 2 0.5000 0.0000 0.3061 1 ]
ALEX_PBE
agm004815078
Ac4SiPdCl2
data_[Ac4Si1Pd1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Si 1.9000 1.1000 0.5400 Pd 2.2000 1.4000 0.8462 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.5403] _cell_length_b [4.4247] _cell_length_c [8.0721] _cell_angle_alpha [90.0000] _cell_angle_beta [108.5586] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Ac4SiPdCl2] _chemical_formula_sum '[Ac4 Si1 Pd1 Cl2]' _cell_volume [255.3124] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.2253 0.0000 0.7369 1 Ac Ac1 2 0.2353 0.5000 0.2416 1 Si Si2 1 0.0000 0.0000 0.0000 1 Pd Pd3 1 0.0000 0.5000 0.5000 1 Cl Cl4 1 0.5000 0.0000 0.5000 1 Cl Cl5 1 0.5000 0.5000 0.0000 1 ]
QE_TB
JQE-867392
RbH
data_[Rb2H2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.2064] _cell_length_b [5.2552] _cell_length_c [5.4834] _cell_angle_alpha [90.0000] _cell_angle_beta [112.9565] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [RbH] _chemical_formula_sum '[Rb2 H2]' _cell_volume [138.1469] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0358 0.2500 0.2532 1 H H1 2 0.1937 0.2500 0.8103 1 ]
OQMD
866797
BaNdLu
data_[Ba4Nd4Lu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Nd 1.1400 1.8500 1.2765 Lu 1.2700 1.7500 1.0010 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.9054] _cell_length_b [7.9054] _cell_length_c [7.9054] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaNdLu] _chemical_formula_sum '[Ba4 Nd4 Lu4]' _cell_volume [494.0511] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.0000 1 Nd Nd1 4 0.2500 0.2500 0.2500 1 Lu Lu2 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm002413837
Be3CoI
data_[Be3Co1I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Co 1.8800 1.3500 0.7683 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2024] _cell_length_b [4.2024] _cell_length_c [4.2024] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Be3CoI] _chemical_formula_sum '[Be3 Co1 I1]' _cell_volume [74.2174] _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 [ Be Be0 3 0.0000 0.5000 0.5000 1 Co Co1 1 0.5000 0.5000 0.5000 1 I I2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004921945
Sm2ZnGePd6
data_[Sm4Zn2Ge2Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Zn 1.6500 1.3500 0.8800 Ge 2.0100 1.2500 0.7700 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.6821] _cell_length_b [5.4928] _cell_length_c [7.8527] _cell_angle_alpha [90.0000] _cell_angle_beta [131.4703] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm2ZnGePd6] _chemical_formula_sum '[Sm4 Zn2 Ge2 Pd12]' _cell_volume [377.5663] _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 0.0001 0.5000 0.7469 1 Zn Zn1 2 0.0000 0.0000 0.5000 1 Ge Ge2 2 0.0000 0.0000 0.0000 1 Pd Pd3 8 0.2458 0.2503 0.2983 1 Pd Pd4 4 0.1730 0.0000 0.9215 1 ]
OQMD
1096234
BeReAsO
data_[Be2Re2As2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Re 1.9000 1.3500 0.7125 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [2.9485] _cell_length_b [5.8171] _cell_length_c [5.9262] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [BeReAsO] _chemical_formula_sum '[Be2 Re2 As2 O2]' _cell_volume [101.6451] _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 [ Be Be0 2 0.0000 0.1486 0.0909 1 Re Re1 2 0.5000 0.4862 0.8863 1 As As2 2 0.0000 0.2474 0.6215 1 O O3 2 0.5000 0.2309 0.1473 1 ]
OQMD
1227855
AcPt
data_[Ac1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.7712] _cell_length_b [3.7712] _cell_length_c [4.3102] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [AcPt] _chemical_formula_sum '[Ac1 Pt1]' _cell_volume [53.0861] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 1 0.6667 0.3333 0.5000 1 Pt Pt1 1 0.3333 0.6667 0.0000 1 ]
ALEX_SCAN
agm002176133
SmBrO
data_[Sm6Br6O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 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 [3.9018] _cell_length_b [3.9018] _cell_length_c [30.6571] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SmBrO] _chemical_formula_sum '[Sm6 Br6 O6]' _cell_volume [404.1942] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 6 0.0000 0.0000 0.2861 1 Br Br1 6 0.0000 0.0000 0.1103 1 O O2 6 0.0000 0.0000 0.3615 1 ]
ALEX_PBE
agm004562329
Tb2Pm(Dy2Ho)2
data_[Tb4Pm2Dy8Ho4] 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 Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.6112] _cell_length_b [3.5848] _cell_length_c [9.5285] _cell_angle_alpha [90.0000] _cell_angle_beta [115.7184] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb2Pm(Dy2Ho)2] _chemical_formula_sum '[Tb4 Pm2 Dy8 Ho4]' _cell_volume [572.7441] _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 4 0.1482 0.0000 0.6667 1 Pm Pm1 2 0.0000 0.0000 0.0000 1 Dy Dy2 4 0.0188 0.5000 0.3347 1 Dy Dy3 4 0.1856 0.0000 0.3346 1 Ho Ho4 4 0.1676 0.5000 0.0010 1 ]
ALEX_SCAN
agm002190553
Ti2FeRe
data_[Ti8Fe4Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Fe 1.8300 1.4000 0.8525 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0274] _cell_length_b [6.0274] _cell_length_c [6.0274] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ti2FeRe] _chemical_formula_sum '[Ti8 Fe4 Re4]' _cell_volume [218.9678] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 8 0.2500 0.2500 0.2500 1 Fe Fe1 4 0.0000 0.0000 0.5000 1 Re Re2 4 0.0000 0.0000 0.0000 1 ]
OQMD
776238
LuCrSnRu
data_[Lu4Cr4Sn4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Cr 1.6600 1.4000 0.9400 Sn 1.9600 1.4500 0.8300 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5832] _cell_length_b [6.5832] _cell_length_c [6.5832] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LuCrSnRu] _chemical_formula_sum '[Lu4 Cr4 Sn4 Ru4]' _cell_volume [285.3067] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Lu Lu0 4 0.2500 0.2500 0.7500 1 Cr Cr1 4 0.0000 0.0000 0.5000 1 Sn Sn2 4 0.2500 0.2500 0.2500 1 Ru Ru3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004574942
RbCr2(HO3)2
data_[Rb1Cr2H2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cr 1.6600 1.4000 0.9400 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.2887] _cell_length_b [5.4743] _cell_length_c [6.5378] _cell_angle_alpha [90.2897] _cell_angle_beta [106.2538] _cell_angle_gamma [114.5221] _symmetry_Int_Tables_number [2] _chemical_formula_structural [RbCr2(HO3)2] _chemical_formula_sum '[Rb1 Cr2 H2 O6]' _cell_volume [163.7275] _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 0.5000 0.5000 1 Cr Cr1 2 0.4802 0.2277 0.9072 1 H H2 2 0.0599 0.2633 0.0245 1 O O3 2 0.2373 0.8633 0.9266 1 O O4 2 0.2474 0.3707 0.9873 1 O O5 2 0.4594 0.2325 0.6513 1 ]
ALEX_PBE
agm002856985
CsRe2Mo
data_[Cs4Re8Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Re 1.9000 1.3500 0.7125 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.8082] _cell_length_b [7.8082] _cell_length_c [5.5838] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [CsRe2Mo] _chemical_formula_sum '[Cs4 Re8 Mo4]' _cell_volume [340.4307] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.0000 0.0000 1 Re Re1 8 0.1950 0.7500 0.6250 1 Mo Mo2 4 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002173776
Tb4Se3O4
data_[Tb8Se6O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [8.2129] _cell_length_b [3.8318] _cell_length_c [12.3729] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Tb4Se3O4] _chemical_formula_sum '[Tb8 Se6 O8]' _cell_volume [389.3808] _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 4 0.2380 0.0000 0.6824 1 Tb Tb1 2 0.0000 0.0000 0.0038 1 Tb Tb2 2 0.5000 0.0000 0.0192 1 Se Se3 4 0.3480 0.0000 0.3566 1 Se Se4 2 0.0000 0.0000 0.3150 1 O O5 4 0.2446 0.0000 0.0875 1 O O6 2 0.0000 0.0000 0.5909 1 O O7 2 0.5000 0.0000 0.6173 1 ]
ALEX_PBE
agm003708179
ScAlTe3
data_[Sc4Al4Te12] 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 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.9386] _cell_length_b [11.3437] _cell_length_c [7.2363] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [ScAlTe3] _chemical_formula_sum '[Sc4 Al4 Te12]' _cell_volume [651.6497] _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 0.5000 1 Al Al1 4 0.1779 0.7500 0.0365 1 Te Te2 8 0.1804 0.5585 0.8410 1 Te Te3 4 0.0155 0.7500 0.3651 1 ]
ALEX_PBE
agm002780453
NbS2I
data_[Nb3S6I3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 S 2.5800 1.0000 0.8800 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4283] _cell_length_b [3.4283] _cell_length_c [28.4178] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NbS2I] _chemical_formula_sum '[Nb3 S6 I3]' _cell_volume [289.2615] _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 0.0000 1 S S1 6 0.0000 0.0000 0.0799 1 I I2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm002171604
KCoO3
data_[K12Co12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pn-3] _cell_length_a [9.1300] _cell_length_b [9.1300] _cell_length_c [9.1300] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [201] _chemical_formula_structural [KCoO3] _chemical_formula_sum '[K12 Co12 O36]' _cell_volume [761.0601] _cell_formula_units_Z [12] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.1500 0.1500 0.1500 1 K K1 4 0.2500 0.2500 0.7500 1 Co Co2 12 0.0000 0.3461 0.5000 1 O O3 24 0.0068 0.3485 0.2926 1 O O4 12 0.0000 0.0000 0.3674 1 ]
OQMD
1457246
HoCoB4
data_[Ho2Co2B8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Co 1.8800 1.3500 0.7683 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.1381] _cell_length_b [5.2820] _cell_length_c [7.1194] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [HoCoB4] _chemical_formula_sum '[Ho2 Co2 B8]' _cell_volume [118.0090] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.0000 0.0000 0.5000 1 Co Co1 2 0.0000 0.0000 0.0000 1 B B2 8 0.0000 0.3330 0.2504 1 ]
ALEX_PBE
agm003576306
Hf3NbGa6
data_[Hf12Nb4Ga24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Nb 1.6000 1.4500 0.8200 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [10.5170] _cell_length_b [9.8993] _cell_length_c [7.3227] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Hf3NbGa6] _chemical_formula_sum '[Hf12 Nb4 Ga24]' _cell_volume [762.3711] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 8 0.1644 0.4493 0.0804 1 Hf Hf1 4 0.0000 0.1832 0.0366 1 Nb Nb2 4 0.0000 0.3265 0.3900 1 Ga Ga3 8 0.1331 0.0623 0.3325 1 Ga Ga4 8 0.2477 0.2019 0.9168 1 Ga Ga5 4 0.0000 0.1216 0.6473 1 Ga Ga6 4 0.0000 0.3891 0.7812 1 ]
ALEX_SCAN
agm002414216
BeAs3Ir
data_[Be1As3Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 As 2.1800 1.1500 0.6600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7939] _cell_length_b [4.7939] _cell_length_c [4.7939] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BeAs3Ir] _chemical_formula_sum '[Be1 As3 Ir1]' _cell_volume [110.1735] _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 [ Be Be0 1 0.5000 0.5000 0.5000 1 As As1 3 0.0000 0.0000 0.5000 1 Ir Ir2 1 0.0000 0.0000 0.0000 1 ]
MP
mp-1198103
CuAs7PS7Br
data_[Cu4As28P4S28Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.8119] _cell_length_b [13.7236] _cell_length_c [14.1690] _cell_angle_alpha [90.0000] _cell_angle_beta [96.5447] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [CuAs7PS7Br] _chemical_formula_sum '[Cu4 As28 P4 S28 Br4]' _cell_volume [1895.4918] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 4 0.3843 0.6708 0.2863 1 As As1 4 0.0225 0.6004 0.6530 1 As As2 4 0.0690 0.5548 0.8259 1 As As3 4 0.1569 0.0508 0.2021 1 As As4 4 0.3564 0.2444 0.8374 1 As As5 4 0.3755 0.1719 0.5729 1 As As6 4 0.4134 0.6131 0.0087 1 As As7 4 0.4713 0.6390 0.5524 1 P P8 4 0.1864 0.5887 0.2882 1 S S9 4 0.0108 0.6649 0.3179 1 S S10 4 0.1278 0.5257 0.1553 1 S S11 4 0.1864 0.0301 0.8831 1 S S12 4 0.2225 0.1978 0.4441 1 S S13 4 0.3000 0.7461 0.5161 1 S S14 4 0.4356 0.1667 0.0887 1 S S15 4 0.4859 0.1177 0.3363 1 Br Br16 4 0.3550 0.6471 0.7619 1 ]
ALEX_PBE
agm001573464
KNaScN2
data_[K1Na1Sc1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 Sc 1.3600 1.6000 0.8850 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5392] _cell_length_b [4.5392] _cell_length_c [4.3941] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KNaScN2] _chemical_formula_sum '[K1 Na1 Sc1 N2]' _cell_volume [90.5373] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.5000 1 Na Na1 1 0.0000 0.0000 0.0000 1 Sc Sc2 1 0.0000 0.0000 0.5000 1 N N3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002065636
GaAs
data_[Ga8As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [3.8748] _cell_length_b [7.5302] _cell_length_c [12.0568] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [43] _chemical_formula_structural [GaAs] _chemical_formula_sum '[Ga8 As8]' _cell_volume [351.7880] _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 [ Ga Ga0 8 0.0000 0.0000 0.0464 1 As As1 8 0.0000 0.0000 0.6786 1 ]
OQMD
1353772
Sm2CuTe3
data_[Sm8Cu4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.0114] _cell_length_b [4.2565] _cell_length_c [17.4193] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Sm2CuTe3] _chemical_formula_sum '[Sm8 Cu4 Te12]' _cell_volume [668.1469] _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 0.0540 0.2500 0.7880 1 Sm Sm1 4 0.2474 0.7500 0.5346 1 Cu Cu2 4 0.1327 0.2500 0.3643 1 Te Te3 4 0.0116 0.2500 0.5992 1 Te Te4 4 0.1004 0.7500 0.9251 1 Te Te5 4 0.2100 0.2500 0.2182 1 ]
ALEX_PBE
agm005597851
LiCaPb
data_[Li4Ca4Pb4] 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 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.6594] _cell_length_b [4.6594] _cell_length_c [15.1700] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [LiCaPb] _chemical_formula_sum '[Li4 Ca4 Pb4]' _cell_volume [329.3377] _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 0.5000 0.0000 1 Ca Ca1 4 0.0000 0.0000 0.3317 1 Pb Pb2 4 0.0000 0.0000 0.1131 1 ]
ALEX_PBE
agm006063703
Pm3Tm6Zr
data_[Pm6Tm12Zr2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Tm 1.2500 1.7500 1.0950 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [11.0766] _cell_length_b [4.9270] _cell_length_c [11.1226] _cell_angle_alpha [90.0000] _cell_angle_beta [90.1650] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Pm3Tm6Zr] _chemical_formula_sum '[Pm6 Tm12 Zr2]' _cell_volume [607.0136] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0989 0.2500 0.0502 1 Pm Pm1 2 0.2972 0.7500 0.1505 1 Pm Pm2 2 0.4982 0.2500 0.2526 1 Tm Tm3 2 0.0033 0.2500 0.7321 1 Tm Tm4 2 0.1878 0.2500 0.3621 1 Tm Tm5 2 0.1974 0.7500 0.8375 1 Tm Tm6 2 0.2941 0.2500 0.6446 1 Tm Tm7 2 0.3930 0.7500 0.4528 1 Tm Tm8 2 0.3989 0.2500 0.9459 1 Zr Zr9 2 0.0922 0.7500 0.5454 1 ]
ALEX_PBE
agm002563362
Zn3SO
data_[Zn3S1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2791] _cell_length_b [4.2791] _cell_length_c [4.2791] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Zn3SO] _chemical_formula_sum '[Zn3 S1 O1]' _cell_volume [78.3510] _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 3 0.0000 0.0000 0.5000 1 S S1 1 0.5000 0.5000 0.5000 1 O O2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001135868
DyTm2Ni
data_[Dy1Tm2Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3912] _cell_length_b [3.3912] _cell_length_c [8.5792] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [DyTm2Ni] _chemical_formula_sum '[Dy1 Tm2 Ni1]' _cell_volume [98.6632] _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 [ Dy Dy0 1 0.5000 0.5000 0.5000 1 Tm Tm1 2 0.0000 0.0000 0.1862 1 Ni Ni2 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm005996056
VPb4F10
data_[V3Pb12F30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Pb 2.3300 1.8000 1.1225 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.1593] _cell_length_b [4.1593] _cell_length_c [50.2413] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [VPb4F10] _chemical_formula_sum '[V3 Pb12 F30]' _cell_volume [752.7078] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 3 0.0000 0.0000 0.0000 1 Pb Pb1 6 0.0000 0.0000 0.2017 1 Pb Pb2 6 0.0000 0.0000 0.3940 1 F F3 6 0.0000 0.0000 0.0420 1 F F4 6 0.0000 0.0000 0.2550 1 F F5 6 0.0000 0.0000 0.3443 1 F F6 6 0.0000 0.0000 0.4472 1 F F7 6 0.0000 0.0000 0.8501 1 ]
OQMD
1627030
LaSc(Ga2Ir)2
data_[La2Sc2Ga8Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sc 1.3600 1.6000 0.8850 Ga 1.8100 1.3000 0.7600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [7.1850] _cell_length_b [4.2342] _cell_length_c [9.8461] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [LaSc(Ga2Ir)2] _chemical_formula_sum '[La2 Sc2 Ga8 Ir4]' _cell_volume [299.5459] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.9238 1 Sc Sc1 2 0.5000 0.0000 0.0785 1 Ga Ga2 4 0.2108 0.0000 0.6383 1 Ga Ga3 4 0.3130 0.0000 0.3576 1 Ir Ir4 2 0.0000 0.0000 0.2046 1 Ir Ir5 2 0.5000 0.0000 0.7901 1 ]
ALEX_PBE
agm001171991
CaPaRe4
data_[Ca4Pa4Re16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pa 1.5000 1.8000 1.0400 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6801] _cell_length_b [7.6801] _cell_length_c [7.6801] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaPaRe4] _chemical_formula_sum '[Ca4 Pa4 Re16]' _cell_volume [453.0105] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.0000 1 Pa Pa1 4 0.2500 0.2500 0.2500 1 Re Re2 16 0.1253 0.1253 0.6253 1 ]
QE_TB
JQE-803305
Cd2Tc
data_[Cd2Tc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [3.9264] _cell_length_b [4.1481] _cell_length_c [4.6162] _cell_angle_alpha [99.7070] _cell_angle_beta [112.6269] _cell_angle_gamma [109.4972] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Cd2Tc] _chemical_formula_sum '[Cd2 Tc1]' _cell_volume [61.4874] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.4525 0.2665 0.6946 1 Tc Tc1 1 0.0000 0.0000 0.0000 1 ]
OQMD
768159
ZnCrCoTc
data_[Zn4Cr4Co4Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cr 1.6600 1.4000 0.9400 Co 1.8800 1.3500 0.7683 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.8454] _cell_length_b [5.8454] _cell_length_c [5.8454] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZnCrCoTc] _chemical_formula_sum '[Zn4 Cr4 Co4 Tc4]' _cell_volume [199.7328] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.0000 0.0000 0.0000 1 Cr Cr1 4 0.0000 0.0000 0.5000 1 Co Co2 4 0.2500 0.2500 0.2500 1 Tc Tc3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm005616456
Sr3CaTl2
data_[Sr6Ca2Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [5.6165] _cell_length_b [10.5347] _cell_length_c [7.6459] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [Sr3CaTl2] _chemical_formula_sum '[Sr6 Ca2 Tl4]' _cell_volume [452.3992] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.3151 0.6653 1 Sr Sr1 2 0.5000 0.1746 0.3323 1 Sr Sr2 2 0.5000 0.4445 0.9704 1 Ca Ca3 2 0.0000 0.0586 0.0281 1 Tl Tl4 2 0.0000 0.3561 0.2211 1 Tl Tl5 2 0.5000 0.1397 0.7828 1 ]
ALEX_PBE
agm003847623
Cr2FeTc
data_[Cr4Fe2Tc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Fe 1.8300 1.4000 0.8525 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.9713] _cell_length_b [4.1011] _cell_length_c [8.1410] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Cr2FeTc] _chemical_formula_sum '[Cr4 Fe2 Tc2]' _cell_volume [99.2023] _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 4 0.0000 0.5000 0.2485 1 Fe Fe1 2 0.0000 0.0000 0.0000 1 Tc Tc2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm006127221
Er5AuS4
data_[Er10Au2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Au 2.5400 1.3500 1.0700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.2082] _cell_length_b [3.8583] _cell_length_c [9.7679] _cell_angle_alpha [90.0000] _cell_angle_beta [120.2180] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Er5AuS4] _chemical_formula_sum '[Er10 Au2 S8]' _cell_volume [430.1388] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.1054 0.5000 0.8955 1 Er Er1 4 0.2009 0.0000 0.3059 1 Er Er2 2 0.0000 0.0000 0.5000 1 Au Au3 2 0.0000 0.0000 0.0000 1 S S4 4 0.1003 0.5000 0.4050 1 S S5 4 0.2004 0.0000 0.7933 1 ]
ALEX_PBE
agm002390599
TaAg3W
data_[Ta1Ag3W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ag 1.9300 1.6000 1.0867 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9086] _cell_length_b [4.9086] _cell_length_c [4.9086] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TaAg3W] _chemical_formula_sum '[Ta1 Ag3 W1]' _cell_volume [118.2671] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.5000 0.5000 0.5000 1 Ag Ag1 3 0.0000 0.0000 0.5000 1 W W2 1 0.0000 0.0000 0.0000 1 ]
OQMD
328633
CsPt
data_[Cs3Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4326] _cell_length_b [3.4326] _cell_length_c [16.6973] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CsPt] _chemical_formula_sum '[Cs3 Pt3]' _cell_volume [170.3770] _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 3 0.0000 0.0000 0.0000 1 Pt Pt1 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm005120624
ScMnAs2
data_[Sc3Mn3As6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Mn 1.5500 1.4000 0.6483 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.7195] _cell_length_b [3.7195] _cell_length_c [18.0041] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [ScMnAs2] _chemical_formula_sum '[Sc3 Mn3 As6]' _cell_volume [215.7155] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 3 0.0000 0.0000 0.6707 1 Mn Mn1 3 0.0000 0.0000 0.4966 1 As As2 3 0.0000 0.0000 0.0916 1 As As3 3 0.0000 0.0000 0.2411 1 ]
ALEX_PBE
agm005129495
Mg2Al2GePt5
data_[Mg4Al4Ge2Pt10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 Ge 2.0100 1.2500 0.7700 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.4634] _cell_length_b [9.4634] _cell_length_c [3.6566] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Mg2Al2GePt5] _chemical_formula_sum '[Mg4 Al4 Ge2 Pt10]' _cell_volume [327.4670] _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 0.1716 0.3284 0.0000 1 Al Al1 4 0.1264 0.6264 0.0000 1 Ge Ge2 2 0.0000 0.0000 0.0000 1 Pt Pt3 8 0.0782 0.8015 0.5000 1 Pt Pt4 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm002280195
In2H3Br
data_[In2H3Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 H 2.2000 0.2500 0.0000 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.6473] _cell_length_b [3.6473] _cell_length_c [7.8919] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [In2H3Br] _chemical_formula_sum '[In2 H3 Br1]' _cell_volume [90.9191] _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 [ In In0 2 0.3333 0.6667 0.1971 1 H H1 2 0.3333 0.6667 0.7923 1 H H2 1 0.0000 0.0000 0.0000 1 Br Br3 1 0.0000 0.0000 0.5000 1 ]
OQMD
874128
SmErRu
data_[Sm4Er4Ru4] 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 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6922] _cell_length_b [6.6922] _cell_length_c [6.6922] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SmErRu] _chemical_formula_sum '[Sm4 Er4 Ru4]' _cell_volume [299.7087] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.2500 0.2500 0.2500 1 Er Er1 4 0.0000 0.0000 0.0000 1 Ru Ru2 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm004387905
KAlAs
data_[K1Al1As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Al 1.6100 1.2500 0.6750 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.1311] _cell_length_b [4.1311] _cell_length_c [5.9620] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [KAlAs] _chemical_formula_sum '[K1 Al1 As1]' _cell_volume [88.1149] _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 0.6667 0.3333 0.6544 1 Al Al1 1 0.0000 0.0000 0.1063 1 As As2 1 0.3333 0.6667 0.2393 1 ]
ALEX_PBE
agm003571193
Cs3SeBr6
data_[Cs18Se6Br36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [13.6334] _cell_length_b [13.6334] _cell_length_c [17.7659] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Cs3SeBr6] _chemical_formula_sum '[Cs18 Se6 Br36]' _cell_volume [2859.7396] _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 [ Cs Cs0 18 0.0175 0.3736 0.2557 1 Se Se1 3 -0.0000 0.0000 0.5000 1 Se Se2 3 0.0000 0.0000 0.0000 1 Br Br3 18 0.0149 0.1901 0.4081 1 Br Br4 18 0.0239 0.8567 0.9146 1 ]
ALEX_PBE
agm006031854
TiBe5Ni4
data_[Ti1Be5Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Be 1.5700 1.0500 0.5900 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.6509] _cell_length_b [2.6509] _cell_length_c [13.7126] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TiBe5Ni4] _chemical_formula_sum '[Ti1 Be5 Ni4]' _cell_volume [96.3629] _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 [ Ti Ti0 1 0.0000 0.0000 0.0000 1 Be Be1 2 0.5000 0.5000 0.1301 1 Be Be2 2 0.5000 0.5000 0.3111 1 Be Be3 1 0.5000 0.5000 0.5000 1 Ni Ni4 2 0.0000 0.0000 0.2182 1 Ni Ni5 2 0.0000 0.0000 0.4060 1 ]
ALEX_SCAN
agm002288372
MnCoIr2
data_[Mn1Co1Ir2] 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 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7306] _cell_length_b [3.7306] _cell_length_c [3.5718] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnCoIr2] _chemical_formula_sum '[Mn1 Co1 Ir2]' _cell_volume [49.7108] _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 1 0.0000 0.0000 0.5000 1 Ir Ir2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001740317
ZrTeRhN2
data_[Zr1Te1Rh1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Te 2.1000 1.4000 1.2933 Rh 2.2800 1.3500 0.7450 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0333] _cell_length_b [4.0333] _cell_length_c [5.1853] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZrTeRhN2] _chemical_formula_sum '[Zr1 Te1 Rh1 N2]' _cell_volume [84.3543] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.5000 0.5000 0.5000 1 Te Te1 1 0.0000 0.0000 0.5000 1 Rh Rh2 1 0.0000 0.0000 0.0000 1 N N3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001274301
PuThCo
data_[Pu1Th1Co1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Th 1.3000 1.8000 1.0800 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.8040] _cell_length_b [3.8040] _cell_length_c [5.9680] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [PuThCo] _chemical_formula_sum '[Pu1 Th1 Co1]' _cell_volume [74.7884] _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 1 0.6667 0.3333 0.5920 1 Th Th1 1 0.3333 0.6667 0.0734 1 Co Co2 1 0.0000 0.0000 0.3347 1 ]
ALEX_PBE
agm003518977
Pm8Sn2Sb
data_[Pm16Sn4Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sn 1.9600 1.4500 0.8300 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [20.1248] _cell_length_b [5.0854] _cell_length_c [7.1173] _cell_angle_alpha [90.0000] _cell_angle_beta [102.3255] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm8Sn2Sb] _chemical_formula_sum '[Pm16 Sn4 Sb2]' _cell_volume [711.6199] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0241 0.0000 0.7639 1 Pm Pm1 4 0.0947 0.5000 0.4794 1 Pm Pm2 4 0.1594 0.5000 0.0103 1 Pm Pm3 4 0.2164 0.0000 0.3345 1 Sn Sn4 4 0.1825 0.0000 0.7622 1 Sb Sb5 2 0.0000 0.5000 0.0000 1 ]
OQMD
1626844
CaGd(Si2Os)2
data_[Ca1Gd1Si4Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Gd 1.2000 1.8000 1.0750 Si 1.9000 1.1000 0.5400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [4.4987] _cell_length_b [4.0391] _cell_length_c [8.2362] _cell_angle_alpha [90.0000] _cell_angle_beta [101.6328] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [CaGd(Si2Os)2] _chemical_formula_sum '[Ca1 Gd1 Si4 Os2]' _cell_volume [146.5853] _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 0.4180 0.0000 0.3002 1 Gd Gd1 1 0.5839 0.5000 0.7024 1 Si Si2 1 0.0380 0.0000 0.5905 1 Si Si3 1 0.3347 0.5000 0.0089 1 Si Si4 1 0.6629 0.0000 0.9915 1 Si Si5 1 0.9650 0.5000 0.4095 1 Os Os6 1 0.1174 0.0000 0.8827 1 Os Os7 1 0.8801 0.5000 0.1144 1 ]
ALEX_PBE
agm003529315
La8Cu2Ni
data_[La16Cu4Ni2] 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 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.6871] _cell_length_b [5.2006] _cell_length_c [6.9495] _cell_angle_alpha [90.0000] _cell_angle_beta [108.1239] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La8Cu2Ni] _chemical_formula_sum '[La16 Cu4 Ni2]' _cell_volume [641.8687] _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 0.0244 0.0000 0.7985 1 La La1 4 0.0884 0.5000 0.4584 1 La La2 4 0.1694 0.5000 0.0001 1 La La3 4 0.1999 0.0000 0.3434 1 Cu Cu4 4 0.1734 0.0000 0.7382 1 Ni Ni5 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003452791
Ba4SbO2
data_[Ba16Sb4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [10.9901] _cell_length_b [10.9901] _cell_length_c [8.3849] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Ba4SbO2] _chemical_formula_sum '[Ba16 Sb4 O8]' _cell_volume [1012.7467] _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 16 0.0567 0.7024 0.8857 1 Sb Sb1 4 0.0000 0.0000 0.0000 1 O O2 8 0.0630 0.2500 0.6250 1 ]
ALEX_PBE
agm006001697
U(SCl4)2
data_[U2S4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.8717] _cell_length_b [10.0182] _cell_length_c [9.8028] _cell_angle_alpha [90.0000] _cell_angle_beta [113.8087] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [U(SCl4)2] _chemical_formula_sum '[U2 S4 Cl16]' _cell_volume [976.8105] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 2 0.0000 0.0000 0.0000 1 S S1 4 0.1003 0.5000 0.5129 1 Cl Cl2 8 0.1690 0.1760 0.1314 1 Cl Cl3 4 0.0662 0.5000 0.2965 1 Cl Cl4 4 0.0763 0.0000 0.7918 1 ]
ALEX_SCAN
agm001847711
TaCuIr
data_[Ta2Cu2Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Cu 1.9000 1.3500 0.8200 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.8299] _cell_length_b [3.7403] _cell_length_c [8.1360] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [TaCuIr] _chemical_formula_sum '[Ta2 Cu2 Ir2]' _cell_volume [86.1165] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.0000 0.5000 0.3328 1 Cu Cu1 2 0.0000 0.5000 0.0027 1 Ir Ir2 2 0.0000 0.5000 0.6644 1 ]
ALEX_PBE
agm004650932
Mg2Zr(NbN2)3
data_[Mg4Zr2Nb6N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Zr 1.3300 1.5500 0.8600 Nb 1.6000 1.4500 0.8200 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.3816] _cell_length_b [9.3505] _cell_length_c [5.5304] _cell_angle_alpha [90.0000] _cell_angle_beta [108.7435] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Mg2Zr(NbN2)3] _chemical_formula_sum '[Mg4 Zr2 Nb6 N12]' _cell_volume [263.5339] _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 0.3348 0.0000 1 Zr Zr1 2 0.0000 0.0000 0.0000 1 Nb Nb2 4 0.0000 0.1798 0.5000 1 Nb Nb3 2 0.0000 0.5000 0.5000 1 N N4 8 0.2489 0.3299 0.7553 1 N N5 4 0.2476 0.5000 0.2600 1 ]
ALEX_PBE
agm002276445
Tb3Ga3Pt2
data_[Tb6Ga6Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ga 1.8100 1.3000 0.7600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.9998] _cell_length_b [4.3304] _cell_length_c [5.2307] _cell_angle_alpha [90.0000] _cell_angle_beta [102.1759] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb3Ga3Pt2] _chemical_formula_sum '[Tb6 Ga6 Pt4]' _cell_volume [354.2632] _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 4 0.1571 0.0000 0.0928 1 Tb Tb1 2 0.0000 0.0000 0.5000 1 Ga Ga2 4 0.1351 0.5000 0.5779 1 Ga Ga3 2 0.0000 0.5000 0.0000 1 Pt Pt4 4 0.2192 0.0000 0.6371 1 ]
ALEX_SCAN
agm002718288
Ge2PdO
data_[Ge8Pd4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0818] _cell_length_b [6.0818] _cell_length_c [6.0818] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ge2PdO] _chemical_formula_sum '[Ge8 Pd4 O4]' _cell_volume [224.9509] _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 [ Ge Ge0 8 0.2500 0.2500 0.2500 1 Pd Pd1 4 0.0000 0.0000 0.5000 1 O O2 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002411883
YTa3B
data_[Y1Ta3B1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ta 1.5000 1.4500 0.8200 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4815] _cell_length_b [4.4815] _cell_length_c [4.4815] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [YTa3B] _chemical_formula_sum '[Y1 Ta3 B1]' _cell_volume [90.0033] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.5000 0.5000 0.5000 1 Ta Ta1 3 0.0000 0.0000 0.5000 1 B B2 1 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002296831
NiAsRh
data_[Ni4As4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 As 2.1800 1.1500 0.6600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.0348] _cell_length_b [3.6504] _cell_length_c [6.9950] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [NiAsRh] _chemical_formula_sum '[Ni4 As4 Rh4]' _cell_volume [154.0973] _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 [ Ni Ni0 4 0.1342 0.2500 0.0609 1 As As1 4 0.2434 0.7500 0.8690 1 Rh Rh2 4 0.0376 0.2500 0.6640 1 ]
MP
mp-971911
ZnN
data_[Zn2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.2212] _cell_length_b [3.2212] _cell_length_c [5.4010] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [ZnN] _chemical_formula_sum '[Zn2 N2]' _cell_volume [48.5335] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.3333 0.6667 0.3706 1 N N1 2 0.3333 0.6667 0.0044 1 ]
ALEX_PBE
agm004406285
K2NiPt
data_[K2Ni1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ni 1.9100 1.3500 0.7400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [2.9559] _cell_length_b [4.0356] _cell_length_c [9.7704] _cell_angle_alpha [90.0000] _cell_angle_beta [97.6565] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [K2NiPt] _chemical_formula_sum '[K2 Ni1 Pt1]' _cell_volume [115.5082] _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 0.6485 0.5000 0.3475 1 K K1 1 0.8642 0.0000 0.9012 1 Ni Ni2 1 0.7329 0.0000 0.6029 1 Pt Pt3 1 0.2543 0.5000 0.6484 1 ]
OQMD
1101728
GdAuSO
data_[Gd2Au2S2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Au 2.5400 1.3500 1.0700 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [4.1492] _cell_length_b [6.1473] _cell_length_c [6.4674] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [GdAuSO] _chemical_formula_sum '[Gd2 Au2 S2 O2]' _cell_volume [164.9591] _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 [ Gd Gd0 2 0.5000 0.2082 0.4830 1 Au Au1 2 0.0000 0.2815 0.1121 1 S S2 2 0.0000 0.3496 0.7266 1 O O3 2 0.5000 0.0768 0.1693 1 ]
ALEX_PBE
agm004945845
CsMn2InBr6
data_[Cs4Mn8In4Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Mn 1.5500 1.4000 0.6483 In 1.7800 1.5500 0.9400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [15.0053] _cell_length_b [14.0518] _cell_length_c [7.8854] _cell_angle_alpha [90.0000] _cell_angle_beta [104.1201] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [CsMn2InBr6] _chemical_formula_sum '[Cs4 Mn8 In4 Br24]' _cell_volume [1612.4113] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.1867 0.7500 1 Mn Mn1 8 0.2143 0.0861 0.2632 1 In In2 4 0.0000 0.3971 0.2500 1 Br Br3 8 0.1165 0.4166 0.6633 1 Br Br4 8 0.1408 0.0274 0.5087 1 Br Br5 8 0.1532 0.2456 0.1770 1 ]
OQMD
384074
La2TmPd
data_[La8Tm4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tm 1.2500 1.7500 1.0950 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.6236] _cell_length_b [7.6236] _cell_length_c [7.6236] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [La2TmPd] _chemical_formula_sum '[La8 Tm4 Pd4]' _cell_volume [443.0802] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 8 0.2500 0.2500 0.2500 1 Tm Tm1 4 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm006062750
Li4IrRh2
data_[Li12Ir3Rh6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ir 2.2000 1.3500 0.7650 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.6941] _cell_length_b [2.6941] _cell_length_c [46.7437] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li4IrRh2] _chemical_formula_sum '[Li12 Ir3 Rh6]' _cell_volume [293.8125] _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 6 0.0000 0.0000 0.1376 1 Li Li1 6 0.0000 0.0000 0.2869 1 Ir Ir2 3 0.0000 0.0000 0.0000 1 Rh Rh3 6 0.0000 0.0000 0.4266 1 ]
ALEX_PBE
agm004016510
ScCo2Cl
data_[Sc1Co2Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Co 1.8800 1.3500 0.7683 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.2017] _cell_length_b [3.7592] _cell_length_c [5.1192] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [ScCo2Cl] _chemical_formula_sum '[Sc1 Co2 Cl1]' _cell_volume [61.6141] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.5000 0.0000 0.5000 1 Co Co1 1 0.0000 0.0000 0.0000 1 Co Co2 1 0.5000 0.5000 0.0000 1 Cl Cl3 1 0.0000 0.5000 0.5000 1 ]
OQMD
1647146
Ba2AgTe
data_[Ba4Ag2Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [5.2208] _cell_length_b [6.7613] _cell_length_c [8.7664] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [Ba2AgTe] _chemical_formula_sum '[Ba4 Ag2 Te2]' _cell_volume [309.4525] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.1031 0.1914 1 Ba Ba1 2 0.5000 0.3958 0.8117 1 Ag Ag2 2 0.5000 0.0695 0.4573 1 Te Te3 2 0.0000 0.4128 0.5396 1 ]
ALEX_PBE
agm001937821
Sc2CdGa
data_[Sc6Cd3Ga3] 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 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3515] _cell_length_b [3.3515] _cell_length_c [27.1150] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sc2CdGa] _chemical_formula_sum '[Sc6 Cd3 Ga3]' _cell_volume [263.7618] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 6 0.0000 0.0000 0.2435 1 Cd Cd1 3 0.0000 0.0000 0.0000 1 Ga Ga2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm004669448
Cs3Li2HoBr8
data_[Cs3Li2Ho1Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Li 0.9800 1.4500 0.9000 Ho 1.2300 1.7500 1.0410 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [7.8772] _cell_length_b [7.8772] _cell_length_c [10.2239] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Cs3Li2HoBr8] _chemical_formula_sum '[Cs3 Li2 Ho1 Br8]' _cell_volume [549.4033] _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 0.6509 1 Cs Cs1 1 0.0000 0.0000 0.0000 1 Li Li2 2 0.3333 0.6667 0.2164 1 Ho Ho3 1 0.0000 0.0000 0.5000 1 Br Br4 6 0.1643 0.3286 0.3382 1 Br Br5 2 0.3333 0.6667 0.9851 1 ]
ALEX_PBE
agm005061119
PaCoPbO4
data_[Pa4Co4Pb4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Co 1.8800 1.3500 0.7683 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [5.8821] _cell_length_b [7.0402] _cell_length_c [11.4095] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [PaCoPbO4] _chemical_formula_sum '[Pa4 Co4 Pb4 O16]' _cell_volume [472.4805] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 4 0.0000 0.0000 0.5000 1 Co Co1 4 0.2500 0.2500 0.2500 1 Pb Pb2 4 0.0000 0.2500 0.7972 1 O O3 8 0.0000 0.0569 0.3087 1 O O4 8 0.2218 0.2500 0.5154 1 ]
ALEX_PBE
agm001842534
PmAlOs
data_[Pm2Al2Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Al 1.6100 1.2500 0.6750 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.2875] _cell_length_b [3.2875] _cell_length_c [11.0821] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [PmAlOs] _chemical_formula_sum '[Pm2 Al2 Os2]' _cell_volume [119.7719] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.0000 0.0143 1 Al Al1 2 0.0000 0.0000 0.2934 1 Os Os2 2 0.0000 0.0000 0.6923 1 ]
ALEX_PBE
agm003148423
SrLa3Ru
data_[Sr4La12Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [10.0719] _cell_length_b [7.2537] _cell_length_c [11.1833] _cell_angle_alpha [90.0000] _cell_angle_beta [118.1454] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [SrLa3Ru] _chemical_formula_sum '[Sr4 La12 Ru4]' _cell_volume [720.4202] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.1657 0.1271 0.1300 1 La La1 4 0.1375 0.6291 0.2400 1 La La2 4 0.3241 0.0081 0.5089 1 La La3 4 0.4887 0.5907 0.6262 1 Ru Ru4 4 0.3848 0.6979 0.8318 1 ]
OQMD
959413
NaSiNi
data_[Na4Si4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.8614] _cell_length_b [5.8614] _cell_length_c [5.8614] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaSiNi] _chemical_formula_sum '[Na4 Si4 Ni4]' _cell_volume [201.3731] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.0000 1 Si Si1 4 0.0000 0.0000 0.5000 1 Ni Ni2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005914160
Tm5Si2Bi
data_[Tm20Si8Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Si 1.9000 1.1000 0.5400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [7.7974] _cell_length_b [7.7974] _cell_length_c [13.2198] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Tm5Si2Bi] _chemical_formula_sum '[Tm20 Si8 Bi4]' _cell_volume [803.7586] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 16 0.1518 0.3482 0.8617 1 Tm Tm1 4 0.0000 0.0000 0.0000 1 Si Si2 8 0.1504 0.3496 0.5000 1 Bi Bi3 4 0.0000 0.0000 0.2500 1 ]
ALEX_PBE
agm004832593
Li2PmThTe4
data_[Li2Pm1Th1Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pm 1.1300 1.8500 1.1100 Th 1.3000 1.8000 1.0800 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.5777] _cell_length_b [4.3671] _cell_length_c [7.5993] _cell_angle_alpha [90.0000] _cell_angle_beta [109.2372] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Li2PmThTe4] _chemical_formula_sum '[Li2 Pm1 Th1 Te4]' _cell_volume [237.4390] _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 0.0000 1 Li Li1 1 0.5000 0.5000 0.0000 1 Pm Pm2 1 0.0000 0.5000 0.5000 1 Th Th3 1 0.5000 0.0000 0.5000 1 Te Te4 2 0.2446 0.5000 0.2324 1 Te Te5 2 0.2560 0.0000 0.7653 1 ]
ALEX_PBE
agm004984796
Cs2GaSbAu6
data_[Cs6Ga3Sb3Au18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ga 1.8100 1.3000 0.7600 Sb 2.0500 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [7.1510] _cell_length_b [7.1510] _cell_length_c [19.3125] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Cs2GaSbAu6] _chemical_formula_sum '[Cs6 Ga3 Sb3 Au18]' _cell_volume [855.2792] _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 3 0.0000 0.0000 0.2578 1 Cs Cs1 3 0.0000 0.0000 0.7737 1 Ga Ga2 3 0.0000 0.0000 0.9701 1 Sb Sb3 3 0.0000 0.0000 0.4700 1 Au Au4 9 0.0580 0.5290 0.2623 1 Au Au5 9 0.0667 0.5334 0.7477 1 ]
OQMD
1260856
MnTlAuO3
data_[Mn4Tl4Au4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Tl 1.6200 1.9000 1.3325 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.3853] _cell_length_b [3.0422] _cell_length_c [10.2669] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [MnTlAuO3] _chemical_formula_sum '[Mn4 Tl4 Au4 O12]' _cell_volume [355.6037] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0181 0.7500 0.8780 1 Tl Tl1 4 0.2274 0.7500 0.6400 1 Au Au2 4 0.0377 0.7500 0.4088 1 O O3 4 0.0795 0.7500 0.0531 1 O O4 4 0.0842 0.2500 0.2720 1 O O5 4 0.1111 0.2500 0.8234 1 ]
ALEX_SCAN
agm001601506
GaNi2SCl
data_[Ga1Ni2S1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6041] _cell_length_b [4.6041] _cell_length_c [4.3517] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [GaNi2SCl] _chemical_formula_sum '[Ga1 Ni2 S1 Cl1]' _cell_volume [92.2482] _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 [ Ga Ga0 1 0.0000 0.0000 0.0000 1 Ni Ni1 2 0.0000 0.5000 0.0000 1 S S2 1 0.0000 0.0000 0.5000 1 Cl Cl3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005158793
K2HfGaS5
data_[K8Hf4Ga4S20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Hf 1.3000 1.5500 0.8500 Ga 1.8100 1.3000 0.7600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [3.6636] _cell_length_b [19.0690] _cell_length_c [13.8346] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [K2HfGaS5] _chemical_formula_sum '[K8 Hf4 Ga4 S20]' _cell_volume [966.5066] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.1245 0.6858 1 K K1 4 0.0000 0.1337 0.3166 1 Hf Hf2 4 0.0000 0.2091 0.0243 1 Ga Ga3 4 0.0000 0.4328 0.4298 1 S S4 4 0.0000 0.0617 0.0318 1 S S5 4 0.0000 0.2971 0.6468 1 S S6 4 0.0000 0.3114 0.3916 1 S S7 4 0.0000 0.3352 0.0045 1 S S8 4 0.0000 0.4939 0.2928 1 ]
ALEX_PBE
agm001249350
ZrNpPb2
data_[Zr1Np1Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Np 1.3600 1.7500 1.0000 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8049] _cell_length_b [4.8049] _cell_length_c [4.4750] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZrNpPb2] _chemical_formula_sum '[Zr1 Np1 Pb2]' _cell_volume [103.3142] _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 Np Np1 1 0.5000 0.5000 0.5000 1 Pb Pb2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001653747
CdTc2NiN
data_[Cd1Tc2Ni1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Tc 1.9000 1.3500 0.7417 Ni 1.9100 1.3500 0.7400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0721] _cell_length_b [4.0721] _cell_length_c [4.0078] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CdTc2NiN] _chemical_formula_sum '[Cd1 Tc2 Ni1 N1]' _cell_volume [66.4566] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.5000 0.5000 0.5000 1 Tc Tc1 2 0.0000 0.5000 0.0000 1 Ni Ni2 1 0.0000 0.0000 0.5000 1 N N3 1 0.0000 0.0000 0.0000 1 ]
OQMD
1631703
Cs2NdGdO4
data_[Cs2Nd1Gd1O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Nd 1.1400 1.8500 1.2765 Gd 1.2000 1.8000 1.0750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.6061] _cell_length_b [3.6061] _cell_length_c [13.6237] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Cs2NdGdO4] _chemical_formula_sum '[Cs2 Nd1 Gd1 O4]' _cell_volume [153.4292] _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 0.7516 1 Nd Nd1 1 0.0000 0.0000 0.5000 1 Gd Gd2 1 0.0000 0.0000 0.0000 1 O O3 2 0.3333 0.6667 0.0827 1 O O4 2 0.3333 0.6667 0.4113 1 ]
OQMD
495879
Dy2SbW
data_[Dy8Sb4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Sb 2.0500 1.4500 0.8300 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2224] _cell_length_b [7.2224] _cell_length_c [7.2224] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Dy2SbW] _chemical_formula_sum '[Dy8 Sb4 W4]' _cell_volume [376.7400] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 8 0.2500 0.2500 0.2500 1 Sb Sb1 4 0.0000 0.0000 0.5000 1 W W2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003973794
BeCd3
data_[Be1Cd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.0448] _cell_length_b [3.0448] _cell_length_c [8.1388] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BeCd3] _chemical_formula_sum '[Be1 Cd3]' _cell_volume [75.4513] _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 [ Be Be0 1 0.0000 0.0000 0.0000 1 Cd Cd1 2 0.5000 0.5000 0.1987 1 Cd Cd2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004315349
LiTaRe2
data_[Li3Ta3Re6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ta 1.5000 1.4500 0.8200 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.7455] _cell_length_b [2.7455] _cell_length_c [29.1966] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LiTaRe2] _chemical_formula_sum '[Li3 Ta3 Re6]' _cell_volume [190.5972] _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 0.0000 1 Ta Ta1 3 -0.0000 -0.0000 0.5000 1 Re Re2 6 0.0000 0.0000 0.2518 1 ]
ALEX_PBE
agm003484776
Ti6Sn2O
data_[Ti12Sn4O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.1392] _cell_length_b [12.7685] _cell_length_c [7.4286] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Ti6Sn2O] _chemical_formula_sum '[Ti12 Sn4 O2]' _cell_volume [297.7578] _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 0.1079 0.8768 1 Ti Ti1 4 0.5000 0.1748 0.1779 1 Ti Ti2 2 0.0000 0.0000 0.2494 1 Ti Ti3 2 0.5000 0.0000 0.5927 1 Sn Sn4 4 0.0000 0.1762 0.4975 1 O O5 2 0.5000 0.0000 0.0536 1 ]