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8.78k
ALEX_PBE
agm001007044
LiDyO
data_[Li8Dy8O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Dy 1.2200 1.7500 1.1310 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [12.0024] _cell_length_b [6.7465] _cell_length_c [5.3342] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [LiDyO] _chemical_formula_sum '[Li8 Dy8 O8]' _cell_volume [431.9309] _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 [ Li Li0 8 0.0000 0.1494 0.9288 1 Dy Dy1 8 0.1470 0.0000 0.5000 1 O O2 8 0.0000 0.0920 0.2779 1 ]
ALEX_SCAN
agm003864981
MnRuAu2
data_[Mn2Ru2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ru 2.2000 1.3000 0.6610 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.9405] _cell_length_b [3.9405] _cell_length_c [7.7002] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [MnRuAu2] _chemical_formula_sum '[Mn2 Ru2 Au4]' _cell_volume [119.5642] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.0000 0.0000 0.0000 1 Ru Ru1 2 0.0000 0.5000 0.2500 1 Au Au2 2 0.0000 0.0000 0.5000 1 Au Au3 2 0.0000 0.5000 0.7500 1 ]
ALEX_PBE
agm001394634
TbGdTmTl
data_[Tb4Gd4Tm4Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Gd 1.2000 1.8000 1.0750 Tm 1.2500 1.7500 1.0950 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7291] _cell_length_b [7.7291] _cell_length_c [7.7291] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbGdTmTl] _chemical_formula_sum '[Tb4 Gd4 Tm4 Tl4]' _cell_volume [461.7222] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.5000 1 Gd Gd1 4 0.0000 0.0000 0.0000 1 Tm Tm2 4 0.2500 0.2500 0.7500 1 Tl Tl3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005617886
U2Ni5P3
data_[U8Ni20P12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [3.8750] _cell_length_b [21.7229] _cell_length_c [6.7229] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [U2Ni5P3] _chemical_formula_sum '[U8 Ni20 P12]' _cell_volume [565.9069] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 4 0.0000 0.1615 0.2584 1 U U1 4 0.0000 0.4969 0.7426 1 Ni Ni2 4 0.0000 0.0476 0.4812 1 Ni Ni3 4 0.0000 0.1331 0.7355 1 Ni Ni4 4 0.0000 0.2739 0.5030 1 Ni Ni5 4 0.0000 0.2939 0.1193 1 Ni Ni6 4 0.0000 0.3874 0.4657 1 P P7 4 0.0000 0.0612 0.9933 1 P P8 4 0.0000 0.2357 0.8148 1 P P9 4 0.0000 0.3925 0.0213 1 ]
ALEX_PBE
agm005089860
PaTlGaCl6
data_[Pa2Tl2Ga2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Tl 1.6200 1.9000 1.3325 Ga 1.8100 1.3000 0.7600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [7.5405] _cell_length_b [7.5405] _cell_length_c [13.1816] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [PaTlGaCl6] _chemical_formula_sum '[Pa2 Tl2 Ga2 Cl12]' _cell_volume [649.0766] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 2 0.3333 0.6667 0.7500 1 Tl Tl1 2 0.0000 0.0000 0.0000 1 Ga Ga2 2 0.3333 0.6667 0.2500 1 Cl Cl3 12 0.0357 0.3821 0.6360 1 ]
ALEX_PBE
agm003313085
Ti5(GaPd)2
data_[Ti5Ga2Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.5265] _cell_length_b [4.5265] _cell_length_c [8.3475] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [Ti5(GaPd)2] _chemical_formula_sum '[Ti5 Ga2 Pd2]' _cell_volume [148.1205] _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 2 0.0000 0.0000 0.1881 1 Ti Ti1 2 0.6667 0.3333 0.3256 1 Ti Ti2 1 0.3333 0.6667 0.5000 1 Ga Ga3 2 0.3333 0.6667 0.1628 1 Pd Pd4 1 0.0000 0.0000 0.5000 1 Pd Pd5 1 0.6667 0.3333 0.0000 1 ]
ALEX_PBE
agm006069395
La(Dy2Ru)2
data_[La2Dy8Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Dy 1.2200 1.7500 1.1310 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.6979] _cell_length_b [6.4787] _cell_length_c [8.1744] _cell_angle_alpha [90.0000] _cell_angle_beta [113.6305] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [La(Dy2Ru)2] _chemical_formula_sum '[La2 Dy8 Ru4]' _cell_volume [373.4889] _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 0.0231 0.2500 0.1721 1 Dy Dy1 4 0.2488 0.5014 0.5869 1 Dy Dy2 2 0.3234 0.7500 0.2590 1 Dy Dy3 2 0.3805 0.2500 0.0146 1 Ru Ru4 2 0.0210 0.2500 0.7224 1 Ru Ru5 2 0.4024 0.2500 0.3626 1 ]
ALEX_PBE
agm004712627
Rb4Y3SnO8
data_[Rb12Y9Sn3O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Y 1.2200 1.8000 1.0400 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.0395] _cell_length_b [7.0395] _cell_length_c [19.6936] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Rb4Y3SnO8] _chemical_formula_sum '[Rb12 Y9 Sn3 O24]' _cell_volume [845.1512] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 9 0.0000 0.5000 0.0000 1 Rb Rb1 3 -0.0000 -0.0000 0.0000 1 Y Y2 9 0.0000 0.5000 0.5000 1 Sn Sn3 3 0.0000 0.0000 0.5000 1 O O4 18 0.0020 0.5010 0.7742 1 O O5 6 0.0000 0.0000 0.2251 1 ]
OQMD
521248
TaGa2Bi
data_[Ta4Ga8Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ga 1.8100 1.3000 0.7600 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9377] _cell_length_b [6.9377] _cell_length_c [6.9377] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TaGa2Bi] _chemical_formula_sum '[Ta4 Ga8 Bi4]' _cell_volume [333.9214] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.0000 0.0000 0.0000 1 Ga Ga1 8 0.2500 0.2500 0.2500 1 Bi Bi2 4 0.0000 0.0000 0.5000 1 ]
OQMD
405052
PuHfCu2
data_[Pu4Hf4Cu8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Hf 1.3000 1.5500 0.8500 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5596] _cell_length_b [6.5596] _cell_length_c [6.5596] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PuHfCu2] _chemical_formula_sum '[Pu4 Hf4 Cu8]' _cell_volume [282.2483] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 4 0.0000 0.0000 0.0000 1 Hf Hf1 4 0.0000 0.0000 0.5000 1 Cu Cu2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005115187
Pm2TePd
data_[Pm6Te3Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Te 2.1000 1.4000 1.2933 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.2521] _cell_length_b [4.2521] _cell_length_c [22.6611] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Pm2TePd] _chemical_formula_sum '[Pm6 Te3 Pd3]' _cell_volume [354.8324] _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 [ Pm Pm0 3 0.0000 0.0000 0.0711 1 Pm Pm1 3 0.0000 0.0000 0.2625 1 Te Te2 3 0.0000 0.0000 0.4998 1 Pd Pd3 3 0.0000 0.0000 0.6666 1 ]
ALEX_PBE
agm003532806
Nd8Pd2Rh
data_[Nd16Pd4Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Pd 2.2000 1.4000 0.8462 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.8442] _cell_length_b [5.1845] _cell_length_c [6.9554] _cell_angle_alpha [90.0000] _cell_angle_beta [100.1742] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd8Pd2Rh] _chemical_formula_sum '[Nd16 Pd4 Rh2]' _cell_volume [633.3465] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0319 0.0000 0.7812 1 Nd Nd1 4 0.0878 0.5000 0.4411 1 Nd Nd2 4 0.1628 0.5000 0.9696 1 Nd Nd3 4 0.2015 0.0000 0.3325 1 Pd Pd4 4 0.1976 0.0000 0.7434 1 Rh Rh5 2 0.0000 0.5000 0.0000 1 ]
ALEX_SCAN
agm003169075
SrLi2Al
data_[Sr3Li6Al3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.7369] _cell_length_b [4.7369] _cell_length_c [16.4356] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [SrLi2Al] _chemical_formula_sum '[Sr3 Li6 Al3]' _cell_volume [319.3791] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 3 0.0000 0.0000 0.4939 1 Li Li1 3 0.0000 0.0000 0.0054 1 Li Li2 3 0.0000 0.0000 0.3021 1 Al Al3 3 0.0000 0.0000 0.6976 1 ]
ALEX_PBE
agm003326062
Ta2Ti7Zn2
data_[Ta4Ti14Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ti 1.5400 1.4000 0.8517 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.1040] _cell_length_b [7.5943] _cell_length_c [7.3071] _cell_angle_alpha [90.0000] _cell_angle_beta [105.8479] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ta2Ti7Zn2] _chemical_formula_sum '[Ta4 Ti14 Zn4]' _cell_volume [379.2335] _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 4 0.1057 0.5000 0.3429 1 Ti Ti1 8 0.2324 0.3155 0.6981 1 Ti Ti2 4 0.1488 0.0000 0.9155 1 Ti Ti3 2 0.0000 0.0000 0.5000 1 Zn Zn4 4 0.0000 0.3194 0.0000 1 ]
ALEX_PBE
agm003680788
Li5GePd8
data_[Li10Ge2Pd16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ge 2.0100 1.2500 0.7700 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [7.2753] _cell_length_b [7.2753] _cell_length_c [7.6905] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [Li5GePd8] _chemical_formula_sum '[Li10 Ge2 Pd16]' _cell_volume [407.0609] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.1235 0.7219 0.1714 1 Li Li1 2 0.0000 0.5000 0.7500 1 Ge Ge2 2 0.0000 0.0000 0.5000 1 Pd Pd3 8 0.0731 0.8267 0.8493 1 Pd Pd4 8 0.0769 0.6805 0.4977 1 ]
ALEX_PBE
agm004607288
Ca3Tb2ErSe6
data_[Ca6Tb4Er2Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tb 1.1000 1.7500 0.9815 Er 1.2400 1.7500 1.0300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.1172] _cell_length_b [12.3126] _cell_length_c [7.2307] _cell_angle_alpha [90.0000] _cell_angle_beta [109.1853] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ca3Tb2ErSe6] _chemical_formula_sum '[Ca6 Tb4 Er2 Se12]' _cell_volume [598.4352] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.1677 0.5000 1 Ca Ca1 2 0.0000 0.5000 0.5000 1 Tb Tb2 4 0.0000 0.3338 0.0000 1 Er Er3 2 0.0000 0.0000 0.0000 1 Se Se4 8 0.2466 0.1650 0.2453 1 Se Se5 4 0.2477 0.0000 0.7540 1 ]
ALEX_PBE
agm001607183
Li2MgHgF
data_[Li2Mg1Hg1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 Hg 2.0000 1.5000 1.2450 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0999] _cell_length_b [4.0999] _cell_length_c [4.3878] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Li2MgHgF] _chemical_formula_sum '[Li2 Mg1 Hg1 F1]' _cell_volume [73.7554] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.0000 1 Mg Mg1 1 0.0000 0.0000 0.5000 1 Hg Hg2 1 0.5000 0.5000 0.5000 1 F F3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001771333
TlAuS2N
data_[Tl1Au1S2N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Au 2.5400 1.3500 1.0700 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2001] _cell_length_b [5.2001] _cell_length_c [3.8172] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TlAuS2N] _chemical_formula_sum '[Tl1 Au1 S2 N1]' _cell_volume [103.2224] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.0000 0.0000 0.5000 1 Au Au1 1 0.5000 0.5000 0.0000 1 S S2 2 0.0000 0.5000 0.0000 1 N N3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005678813
Cd5(Hg2H)2
data_[Cd5Hg4H2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [3.2504] _cell_length_b [6.3177] _cell_length_c [12.2487] _cell_angle_alpha [103.0539] _cell_angle_beta [97.0616] _cell_angle_gamma [90.2137] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Cd5(Hg2H)2] _chemical_formula_sum '[Cd5 Hg4 H2]' _cell_volume [243.0409] _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 0.1307 0.8951 0.2761 1 Cd Cd1 2 0.2615 0.2082 0.5193 1 Cd Cd2 1 0.5000 0.0000 0.0000 1 Hg Hg3 2 0.0326 0.4046 0.0965 1 Hg Hg4 2 0.1647 0.4180 0.3341 1 H H5 2 0.4102 0.0893 0.8096 1 ]
ALEX_PBE
agm005616572
Cs3(KRb4)2
data_[Cs6K4Rb16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.8362] _cell_length_b [16.4586] _cell_length_c [8.6930] _cell_angle_alpha [90.0000] _cell_angle_beta [113.6425] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs3(KRb4)2] _chemical_formula_sum '[Cs6 K4 Rb16]' _cell_volume [2468.7921] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.2358 0.0000 1 Cs Cs1 2 0.0000 0.0000 0.5000 1 Rb Rb2 8 0.1755 0.2549 0.6797 1 Rb Rb3 4 0.0634 0.5000 0.7825 1 K K4 4 0.1673 0.0000 0.0719 1 Rb Rb5 4 0.2071 0.5000 0.3561 1 ]
ALEX_PBE
agm002831784
GaGeBr2
data_[Ga4Ge4Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.5276] _cell_length_b [5.5276] _cell_length_c [17.4294] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [GaGeBr2] _chemical_formula_sum '[Ga4 Ge4 Br8]' _cell_volume [532.5453] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 4 0.0000 0.0000 0.5000 1 Ge Ge1 4 0.0000 0.0000 0.0000 1 Br Br2 8 0.2202 0.2500 0.1250 1 ]
ALEX_PBE
agm005990743
Li(PdAu2)3
data_[Li2Pd6Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.5761] _cell_length_b [4.7486] _cell_length_c [9.9109] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4937] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Li(PdAu2)3] _chemical_formula_sum '[Li2 Pd6 Au12]' _cell_volume [336.1139] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.1081 0.2500 0.5720 1 Pd Pd1 2 0.0955 0.7500 0.2359 1 Pd Pd2 2 0.2955 0.2500 0.3699 1 Pd Pd3 2 0.2972 0.7500 0.0316 1 Au Au4 2 0.0927 0.7500 0.7250 1 Au Au5 2 0.1014 0.2500 0.0700 1 Au Au6 2 0.2903 0.7500 0.5286 1 Au Au7 2 0.2994 0.2500 0.8652 1 Au Au8 2 0.4952 0.7500 0.3341 1 Au Au9 2 0.4969 0.7500 0.8301 1 ]
ALEX_SCAN
agm002231772
Rb2PuO3
data_[Rb8Pu4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pu 1.2800 1.7500 0.9675 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [11.0070] _cell_length_b [7.1918] _cell_length_c [6.3048] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Rb2PuO3] _chemical_formula_sum '[Rb8 Pu4 O12]' _cell_volume [499.0920] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.1614 0.3646 0.7220 1 Pu Pu1 4 0.0000 0.0853 0.2653 1 O O2 8 0.1249 0.0223 0.0020 1 O O3 4 0.0000 0.3568 0.3467 1 ]
ALEX_PBE
agm002525674
Mn3PbAu
data_[Mn3Pb1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9653] _cell_length_b [4.9653] _cell_length_c [4.9653] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Mn3PbAu] _chemical_formula_sum '[Mn3 Pb1 Au1]' _cell_volume [122.4183] _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 3 0.0000 0.0000 0.5000 1 Pb Pb1 1 0.5000 0.5000 0.5000 1 Au Au2 1 0.0000 0.0000 0.0000 1 ]
OQMD
1590383
GdCl2
data_[Gd8Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.3286] _cell_length_b [8.3286] _cell_length_c [8.3286] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [GdCl2] _chemical_formula_sum '[Gd8 Cl16]' _cell_volume [577.7256] _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 [ Gd Gd0 8 0.0000 0.0000 0.5000 1 Cl Cl1 16 0.1250 0.1250 0.1250 1 ]
ALEX_PBE
agm004991360
PmNdTe2S
data_[Pm2Nd2Te4S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 Te 2.1000 1.4000 1.2933 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.5092] _cell_length_b [4.5092] _cell_length_c [16.0645] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [PmNdTe2S] _chemical_formula_sum '[Pm2 Nd2 Te4 S2]' _cell_volume [326.6381] _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 0.5000 0.5996 1 Nd Nd1 2 0.0000 0.5000 0.1173 1 Te Te2 2 0.0000 0.5000 0.3035 1 Te Te3 2 0.0000 0.5000 0.9074 1 S S4 2 0.0000 0.0000 0.5000 1 ]
OQMD
1647229
Ba2TeIr
data_[Ba4Te2Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Te 2.1000 1.4000 1.2933 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [4.7817] _cell_length_b [6.3506] _cell_length_c [8.9011] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [Ba2TeIr] _chemical_formula_sum '[Ba4 Te2 Ir2]' _cell_volume [270.2952] _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 0.1599 0.1785 1 Ba Ba1 2 0.5000 0.3737 0.8187 1 Te Te2 2 0.5000 0.1433 0.4731 1 Ir Ir3 2 0.0000 0.3307 0.5297 1 ]
ALEX_PBE
agm004827091
Ca2AgBiS4
data_[Ca8Ag4Bi4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ag 1.9300 1.6000 1.0867 Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fmm2] _cell_length_a [8.0255] _cell_length_b [11.5436] _cell_length_c [8.0459] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [42] _chemical_formula_structural [Ca2AgBiS4] _chemical_formula_sum '[Ca8 Ag4 Bi4 S16]' _cell_volume [745.3879] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 8 0.2500 0.2500 0.3182 1 Ag Ag1 4 0.0000 0.0000 0.5340 1 Bi Bi2 4 0.0000 0.0000 0.0537 1 S S3 8 0.0000 0.2450 0.0674 1 S S4 8 0.2411 0.0000 0.8219 1 ]
ALEX_PBE
agm005136747
Sc5Cd2Ir2Pd
data_[Sc10Cd4Ir4Pd2] 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 Ir 2.2000 1.3500 0.7650 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [11.1132] _cell_length_b [11.1132] _cell_length_c [3.3627] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Sc5Cd2Ir2Pd] _chemical_formula_sum '[Sc10 Cd4 Ir4 Pd2]' _cell_volume [415.3076] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 8 0.0736 0.8027 0.5000 1 Sc Sc1 2 0.0000 0.5000 0.5000 1 Cd Cd2 4 0.1719 0.3281 0.0000 1 Ir Ir3 4 0.1336 0.6336 0.0000 1 Pd Pd4 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005001584
Ba2CdBiP
data_[Ba4Cd2Bi2P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cd 1.6900 1.5500 1.0900 Bi 2.0200 1.6000 1.0350 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.2305] _cell_length_b [4.8032] _cell_length_c [10.0496] _cell_angle_alpha [90.0000] _cell_angle_beta [106.6307] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Ba2CdBiP] _chemical_formula_sum '[Ba4 Cd2 Bi2 P2]' _cell_volume [380.6664] _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 0.2778 0.2500 0.0286 1 Ba Ba1 2 0.3176 0.2500 0.6110 1 Cd Cd2 2 0.0190 0.7500 0.7350 1 Bi Bi3 2 0.1957 0.7500 0.3046 1 P P4 2 0.3360 0.7500 0.8263 1 ]
MP
mp-768547
Li2MnV(PO4)3
data_[Li4Mn2V2P6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 V 1.6300 1.3500 0.7775 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [8.2239] _cell_length_b [8.4162] _cell_length_c [8.8843] _cell_angle_alpha [117.5803] _cell_angle_beta [90.2957] _cell_angle_gamma [118.2939] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Li2MnV(PO4)3] _chemical_formula_sum '[Li4 Mn2 V2 P6 O24]' _cell_volume [459.6156] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0847 0.4089 0.1412 1 Li Li1 2 0.3282 0.0645 0.1322 1 Mn Mn2 2 0.3507 0.6969 0.0513 1 V V3 2 0.1444 0.2836 0.4364 1 P P4 2 0.0385 0.7914 0.2461 1 P P5 2 0.2468 0.7762 0.7452 1 P P6 2 0.4652 0.4997 0.2486 1 O O7 2 0.0084 0.1962 0.5839 1 O O8 2 0.0975 0.8296 0.7119 1 O O9 2 0.1406 0.0184 0.2747 1 O O10 2 0.1423 0.3578 0.9125 1 O O11 2 0.1816 0.7136 0.2089 1 O O12 2 0.1947 0.5669 0.5787 1 O O13 2 0.2053 0.7477 0.9086 1 O O14 2 0.2623 0.3818 0.2697 1 O O15 2 0.3815 0.3774 0.5724 1 O O16 2 0.4543 0.9539 0.7948 1 O O17 2 0.4872 0.3171 0.1081 1 O O18 2 0.4875 0.6565 0.1977 1 ]
ALEX_PBE
agm002351306
PrTaPb2
data_[Pr2Ta2Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ta 1.5000 1.4500 0.8200 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.6172] _cell_length_b [4.2515] _cell_length_c [5.6499] _cell_angle_alpha [90.0000] _cell_angle_beta [112.6509] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [PrTaPb2] _chemical_formula_sum '[Pr2 Ta2 Pb4]' _cell_volume [213.1920] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.0000 0.5000 1 Ta Ta1 2 0.0000 0.5000 0.0000 1 Pb Pb2 4 0.2342 0.0000 0.2003 1 ]
ALEX_PBE
agm001189221
TbAg4Rh
data_[Tb4Ag16Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ag 1.9300 1.6000 1.0867 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7091] _cell_length_b [7.7091] _cell_length_c [7.7091] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbAg4Rh] _chemical_formula_sum '[Tb4 Ag16 Rh4]' _cell_volume [458.1539] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.2500 0.2500 0.7500 1 Ag Ag1 16 0.1255 0.1255 0.1255 1 Rh Rh2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004644230
Ac6NiTe3Rh2
data_[Ac12Ni2Te6Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ni 1.9100 1.3500 0.7400 Te 2.1000 1.4000 1.2933 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.6367] _cell_length_b [13.2236] _cell_length_c [8.3969] _cell_angle_alpha [90.0000] _cell_angle_beta [107.6377] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac6NiTe3Rh2] _chemical_formula_sum '[Ac12 Ni2 Te6 Rh4]' _cell_volume [808.1022] _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 8 0.2377 0.1677 0.2103 1 Ac Ac1 4 0.2346 0.5000 0.2104 1 Ni Ni2 2 0.0000 0.0000 0.0000 1 Te Te3 4 0.0000 0.1672 0.5000 1 Te Te4 2 0.0000 0.5000 0.5000 1 Rh Rh5 4 0.0000 0.3335 0.0000 1 ]
ALEX_PBE
agm003508980
TlPd7Pb2
data_[Tl2Pd14Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.4057] _cell_length_b [14.6631] _cell_length_c [4.1030] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [TlPd7Pb2] _chemical_formula_sum '[Tl2 Pd14 Pb4]' _cell_volume [445.5427] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.0000 0.0000 1 Pd Pd1 8 0.1852 0.0983 0.5000 1 Pd Pd2 4 0.0000 0.1893 0.0000 1 Pd Pd3 2 0.0000 0.5000 0.5000 1 Pb Pb4 4 0.0000 0.3083 0.5000 1 ]
QE_TB
JQE-450934
MgNbFe
data_[Mg1Nb1Fe1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Nb 1.6000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.2334] _cell_length_b [4.2334] _cell_length_c [8.4668] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [MgNbFe] _chemical_formula_sum '[Mg1 Nb1 Fe1]' _cell_volume [151.7412] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.0000 0.0000 0.0000 1 Nb Nb1 1 0.0000 0.0000 0.7530 1 Fe Fe2 1 0.0000 0.0000 0.2080 1 ]
ALEX_PBE
agm003595882
Dy(HoSc)4
data_[Dy2Ho8Sc8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [10.2360] _cell_length_b [10.2360] _cell_length_c [4.8098] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Dy(HoSc)4] _chemical_formula_sum '[Dy2 Ho8 Sc8]' _cell_volume [503.9508] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.0000 0.0000 0.0000 1 Ho Ho1 8 0.0000 0.3291 0.0000 1 Sc Sc2 8 0.1667 0.1667 0.5000 1 ]
OQMD
1627885
Y2LuIn3Ir2
data_[Y4Lu2In6Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Lu 1.2700 1.7500 1.0010 In 1.7800 1.5500 0.9400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.6472] _cell_length_b [13.1433] _cell_length_c [7.6016] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Y2LuIn3Ir2] _chemical_formula_sum '[Y4 Lu2 In6 Ir4]' _cell_volume [364.3900] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.5000 0.2104 0.7902 1 Lu Lu1 2 0.5000 0.0000 0.4230 1 In In2 4 0.0000 0.1169 0.1187 1 In In3 2 0.0000 0.0000 0.7634 1 Ir Ir4 4 0.0000 0.1621 0.4979 1 ]
ALEX_PBE
agm005163577
TbPm5Pr2Mg
data_[Tb4Pm20Pr8Mg4] 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 Pr 1.1300 1.8500 1.0600 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.5795] _cell_length_b [20.3370] _cell_length_c [10.7795] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [TbPm5Pr2Mg] _chemical_formula_sum '[Tb4 Pm20 Pr8 Mg4]' _cell_volume [1223.1394] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.2010 0.7500 1 Pr Pr1 8 0.0000 0.1153 0.0399 1 Pm Pm2 8 0.0000 0.2878 0.0527 1 Pm Pm3 4 0.0000 0.0142 0.7500 1 Pm Pm4 4 0.0000 0.3797 0.7500 1 Pm Pm5 4 0.0000 0.5000 0.0000 1 Mg Mg6 4 0.0000 0.4048 0.2500 1 ]
ALEX_PBE
agm001471679
KFeP2Ru
data_[K1Fe1P2Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4197] _cell_length_b [4.4197] _cell_length_c [4.7110] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KFeP2Ru] _chemical_formula_sum '[K1 Fe1 P2 Ru1]' _cell_volume [92.0244] _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 Fe Fe1 1 0.0000 0.0000 0.0000 1 P P2 2 0.0000 0.5000 0.0000 1 Ru Ru3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm006181791
Hf4Ge
data_[Hf4Ge1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9701] _cell_length_b [4.9701] _cell_length_c [4.9701] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Hf4Ge] _chemical_formula_sum '[Hf4 Ge1]' _cell_volume [122.7731] _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 3 0.0000 0.5000 0.5000 1 Hf Hf1 1 0.0000 0.0000 0.0000 1 Ge Ge2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005174564
K2RbSrCl5
data_[K4Rb2Sr2Cl10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 Sr 0.9500 2.0000 1.3200 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.5201] _cell_length_b [7.7899] _cell_length_c [15.4453] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [K2RbSrCl5] _chemical_formula_sum '[K4 Rb2 Sr2 Cl10]' _cell_volume [664.1619] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.5000 0.2091 1 Rb Rb1 2 0.0000 0.0000 0.0000 1 Sr Sr2 2 0.0000 0.0000 0.5000 1 Cl Cl3 8 0.0000 0.2506 0.3641 1 Cl Cl4 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004183317
Cd2FeHg
data_[Cd2Fe1Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Fe 1.8300 1.4000 0.8525 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [3.0009] _cell_length_b [4.2096] _cell_length_c [6.1377] _cell_angle_alpha [90.0000] _cell_angle_beta [95.3243] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [Cd2FeHg] _chemical_formula_sum '[Cd2 Fe1 Hg1]' _cell_volume [77.2009] _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 0.5117 0.5000 0.2681 1 Cd Cd1 1 0.9869 0.0000 0.0050 1 Fe Fe2 1 0.0162 0.0000 0.4975 1 Hg Hg3 1 0.4852 0.5000 0.7294 1 ]
ALEX_SCAN
agm002795271
BPPb2
data_[B4P4Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 P 2.1900 1.0000 0.5500 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.7651] _cell_length_b [5.7651] _cell_length_c [11.4775] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [BPPb2] _chemical_formula_sum '[B4 P4 Pb8]' _cell_volume [381.4716] _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 [ B B0 4 0.0000 0.0000 0.5000 1 P P1 4 0.0000 0.0000 0.0000 1 Pb Pb2 8 0.2006 0.2500 0.6250 1 ]
ALEX_PBE
agm004527539
Ba2Na3SnBi4
data_[Ba2Na3Sn1Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 Sn 1.9600 1.4500 0.8300 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [5.3819] _cell_length_b [5.3819] _cell_length_c [12.2134] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ba2Na3SnBi4] _chemical_formula_sum '[Ba2 Na3 Sn1 Bi4]' _cell_volume [353.7661] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.7374 1 Na Na1 2 0.0000 0.5000 0.3730 1 Na Na2 1 0.5000 0.5000 0.0000 1 Sn Sn3 1 0.0000 0.0000 0.0000 1 Bi Bi4 2 0.0000 0.5000 0.1273 1 Bi Bi5 1 0.0000 0.0000 0.5000 1 Bi Bi6 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm006080553
Cs4ErF7
data_[Cs8Er2F14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Er 1.2400 1.7500 1.0300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.9008] _cell_length_b [4.5144] _cell_length_c [10.8313] _cell_angle_alpha [90.0000] _cell_angle_beta [128.0301] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs4ErF7] _chemical_formula_sum '[Cs8 Er2 F14]' _cell_volume [612.4234] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0738 0.5000 0.7610 1 Cs Cs1 4 0.2465 0.5000 0.3461 1 Er Er2 2 0.0000 0.0000 0.0000 1 F F3 4 0.0739 0.0000 0.2456 1 F F4 4 0.1227 0.5000 0.5439 1 F F5 4 0.1523 0.0000 0.0466 1 F F6 2 0.0000 0.5000 0.0000 1 ]
ALEX_SCAN
agm004219053
TlNiW2
data_[Tl1Ni1W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ni 1.9100 1.3500 0.7400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.8385] _cell_length_b [2.8385] _cell_length_c [7.7978] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TlNiW2] _chemical_formula_sum '[Tl1 Ni1 W2]' _cell_volume [62.8264] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.5000 0.5000 0.0000 1 Ni Ni1 1 0.5000 0.5000 0.5000 1 W W2 2 0.0000 0.0000 0.2918 1 ]
ALEX_PBE
agm005503304
In5Ir4
data_[In10Ir8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [8.7192] _cell_length_b [8.7192] _cell_length_c [4.2776] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [In5Ir4] _chemical_formula_sum '[In10 Ir8]' _cell_volume [325.1982] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 8 0.1733 0.1733 0.5000 1 In In1 2 0.0000 0.0000 0.0000 1 Ir Ir2 8 0.0000 0.3451 0.0000 1 ]
ALEX_PBE
agm003340874
Cu2Hg3Te4
data_[Cu8Hg12Te16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Hg 2.0000 1.5000 1.2450 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [15.6118] _cell_length_b [8.9228] _cell_length_c [7.8201] _cell_angle_alpha [90.0000] _cell_angle_beta [91.3422] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Cu2Hg3Te4] _chemical_formula_sum '[Cu8 Hg12 Te16]' _cell_volume [1089.0538] _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 8 0.2152 0.3623 0.5718 1 Hg Hg1 8 0.1120 0.1369 0.0662 1 Hg Hg2 4 0.0000 0.4322 0.7500 1 Te Te3 8 0.1134 0.1560 0.4300 1 Te Te4 8 0.1610 0.4050 0.8842 1 ]
ALEX_SCAN
agm002744268
CsTi2W
data_[Cs4Ti8W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ti 1.5400 1.4000 0.8517 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7277] _cell_length_b [6.7277] _cell_length_c [6.7277] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CsTi2W] _chemical_formula_sum '[Cs4 Ti8 W4]' _cell_volume [304.5064] _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 Ti Ti1 8 0.2500 0.2500 0.2500 1 W W2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003664006
Ca(Pr3Y2)2
data_[Ca2Pr12Y8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pr 1.1300 1.8500 1.0600 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [7.8705] _cell_length_b [7.8705] _cell_length_c [13.4759] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [Ca(Pr3Y2)2] _chemical_formula_sum '[Ca2 Pr12 Y8]' _cell_volume [834.7539] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.5000 1 Pr Pr1 8 0.2440 0.2440 0.6903 1 Pr Pr2 4 0.0000 0.5000 0.0000 1 Y Y3 8 0.1603 0.1603 0.9216 1 ]
ALEX_PBE
agm002870275
TiPO2
data_[Ti4P4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.8207] _cell_length_b [5.8207] _cell_length_c [8.3380] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [TiPO2] _chemical_formula_sum '[Ti4 P4 O8]' _cell_volume [282.5010] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.0000 0.0000 1 P P1 4 0.0000 0.0000 0.5000 1 O O2 8 0.0430 0.2500 0.1250 1 ]
MP
mp-13335
Cd(BO2)2
data_[Cd8B16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3] _cell_length_a [8.9726] _cell_length_b [8.9726] _cell_length_c [7.2726] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [173] _chemical_formula_structural [Cd(BO2)2] _chemical_formula_sum '[Cd8 B16 O32]' _cell_volume [507.0553] _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 [ Cd Cd0 6 0.0457 0.5245 0.5432 1 Cd Cd1 2 0.0000 0.0000 0.0625 1 B B2 6 0.1516 0.8227 0.8460 1 B B3 6 0.1522 0.8249 0.2313 1 B B4 2 0.3333 0.6667 0.2509 1 B B5 2 0.3333 0.6667 0.8669 1 O O6 6 0.0028 0.8160 0.3281 1 O O7 6 0.0045 0.7076 0.7223 1 O O8 6 0.0919 0.7625 0.0380 1 O O9 6 0.1924 0.4965 0.7948 1 O O10 6 0.2059 0.7127 0.3282 1 O O11 2 0.3333 0.6667 0.0599 1 ]
ALEX_PBE
agm003473582
Pa2CuTe5
data_[Pa8Cu4Te20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.0582] _cell_length_b [13.7014] _cell_length_c [14.0310] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Pa2CuTe5] _chemical_formula_sum '[Pa8 Cu4 Te20]' _cell_volume [1164.6607] _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 8 0.0000 0.1510 0.5600 1 Cu Cu1 4 0.0000 0.3018 0.2500 1 Te Te2 8 0.0000 0.0524 0.1268 1 Te Te3 8 0.0000 0.3438 0.0678 1 Te Te4 4 0.0000 0.2545 0.7500 1 ]
ALEX_PBE
agm002052206
RbCaIn
data_[Rb2Ca2In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ca 1.0000 1.8000 1.1400 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.1920] _cell_length_b [4.9941] _cell_length_c [13.5978] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [RbCaIn] _chemical_formula_sum '[Rb2 Ca2 In2]' _cell_volume [284.6724] _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 1 0.0000 0.5000 0.0232 1 Rb Rb1 1 0.5000 0.0000 0.3150 1 Ca Ca2 1 0.5000 0.0000 0.7789 1 Ca Ca3 1 0.5000 0.5000 0.5556 1 In In4 1 0.0000 0.0000 0.5813 1 In In5 1 0.0000 0.5000 0.7436 1 ]
ALEX_PBE
agm005956616
Ac2NpO5
data_[Ac8Np4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Np 1.3600 1.7500 1.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.4510] _cell_length_b [5.8883] _cell_length_c [8.2671] _cell_angle_alpha [90.0000] _cell_angle_beta [110.0447] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Ac2NpO5] _chemical_formula_sum '[Ac8 Np4 O20]' _cell_volume [569.3912] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 8 0.1709 0.4717 0.8326 1 Np Np1 4 0.0000 0.0000 0.0000 1 O O2 8 0.1387 0.2381 0.5359 1 O O3 8 0.1539 0.2489 0.1017 1 O O4 4 0.0000 0.1642 0.7500 1 ]
ALEX_PBE
agm003374749
Pm5Tm5In2
data_[Pm10Tm10In4] 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 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.3967] _cell_length_b [5.3394] _cell_length_c [12.3753] _cell_angle_alpha [90.0000] _cell_angle_beta [92.0512] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm5Tm5In2] _chemical_formula_sum '[Pm10 Tm10 In4]' _cell_volume [752.5706] _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 0.0703 0.5000 0.8069 1 Pm Pm1 4 0.1566 0.5000 0.4987 1 Pm Pm2 2 0.0000 0.0000 0.0000 1 Tm Tm3 4 0.1369 0.0000 0.2623 1 Tm Tm4 4 0.2033 0.5000 0.0754 1 Tm Tm5 2 0.0000 0.0000 0.5000 1 In In6 4 0.1706 0.0000 0.6987 1 ]
ALEX_PBE
agm005142746
Sr2Li2TmIn5
data_[Sr4Li4Tm2In10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Tm 1.2500 1.7500 1.0950 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [11.5243] _cell_length_b [11.5243] _cell_length_c [3.9557] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Sr2Li2TmIn5] _chemical_formula_sum '[Sr4 Li4 Tm2 In10]' _cell_volume [525.3482] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.1780 0.3220 0.0000 1 Li Li1 4 0.1213 0.6213 0.0000 1 Tm Tm2 2 0.0000 0.0000 0.0000 1 In In3 8 0.0624 0.7903 0.5000 1 In In4 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004840057
Tb2PrHoAs4
data_[Tb2Pr1Ho1As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 Ho 1.2300 1.7500 1.0410 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.2261] _cell_length_b [4.1758] _cell_length_c [7.2276] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4702] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Tb2PrHoAs4] _chemical_formula_sum '[Tb2 Pr1 Ho1 As4]' _cell_volume [205.6197] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.0000 0.5000 0.5000 1 Tb Tb1 1 0.5000 0.0000 0.5000 1 Pr Pr2 1 0.5000 0.5000 0.0000 1 Ho Ho3 1 0.0000 0.0000 0.0000 1 As As4 2 0.2423 0.0000 0.7440 1 As As5 2 0.2450 0.5000 0.2518 1 ]
ALEX_PBE
agm006119341
LiLa4Nd5
data_[Li1La4Nd5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7251] _cell_length_b [3.7251] _cell_length_c [24.8144] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiLa4Nd5] _chemical_formula_sum '[Li1 La4 Nd5]' _cell_volume [344.3349] _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 La La1 2 0.0000 0.0000 0.1836 1 La La2 2 0.0000 0.0000 0.3949 1 Nd Nd3 2 0.5000 0.5000 0.0813 1 Nd Nd4 2 0.5000 0.5000 0.2893 1 Nd Nd5 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003394817
Ca(ErIn)2
data_[Ca3Er6In6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Er 1.2400 1.7500 1.0300 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.3208] _cell_length_b [5.3208] _cell_length_c [17.1886] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ca(ErIn)2] _chemical_formula_sum '[Ca3 Er6 In6]' _cell_volume [421.4322] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 3 0.0000 0.0000 0.5000 1 Er Er1 6 0.0000 0.0000 0.2821 1 In In2 6 0.0000 0.0000 0.0866 1 ]
ALEX_PBE
agm001404198
HoLuInPb
data_[Ho4Lu4In4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Lu 1.2700 1.7500 1.0010 In 1.7800 1.5500 0.9400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5610] _cell_length_b [7.5610] _cell_length_c [7.5610] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HoLuInPb] _chemical_formula_sum '[Ho4 Lu4 In4 Pb4]' _cell_volume [432.2503] _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 [ Ho Ho0 4 0.0000 0.0000 0.0000 1 Lu Lu1 4 0.0000 0.0000 0.5000 1 In In2 4 0.2500 0.2500 0.2500 1 Pb Pb3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm003029136
Rb(ZnIr)2
data_[Rb2Zn4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Zn 1.6500 1.3500 0.8800 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.0669] _cell_length_b [8.0669] _cell_length_c [2.7797] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Rb(ZnIr)2] _chemical_formula_sum '[Rb2 Zn4 Ir4]' _cell_volume [180.8846] _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 0.0000 0.0000 0.0000 1 Zn Zn1 4 0.1685 0.6685 0.5000 1 Ir Ir2 4 0.1196 0.3804 0.0000 1 ]
ALEX_PBE
agm001344982
GdPuCuSb
data_[Gd4Pu4Cu4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Pu 1.2800 1.7500 0.9675 Cu 1.9000 1.3500 0.8200 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3480] _cell_length_b [7.3480] _cell_length_c [7.3480] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [GdPuCuSb] _chemical_formula_sum '[Gd4 Pu4 Cu4 Sb4]' _cell_volume [396.7488] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 4 0.2500 0.2500 0.2500 1 Pu Pu1 4 0.2500 0.2500 0.7500 1 Cu Cu2 4 0.0000 0.0000 0.5000 1 Sb Sb3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001415440
CeTeSe
data_[Ce1Te1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.3832] _cell_length_b [4.3832] _cell_length_c [6.6079] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [CeTeSe] _chemical_formula_sum '[Ce1 Te1 Se1]' _cell_volume [109.9435] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.6667 0.3333 0.3560 1 Te Te1 1 0.0000 0.0000 0.0853 1 Se Se2 1 0.3333 0.6667 0.5588 1 ]
ALEX_PBE
agm001414782
CaPrP
data_[Ca1Pr1P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pr 1.1300 1.8500 1.0600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.1214] _cell_length_b [4.1214] _cell_length_c [6.7691] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [CaPrP] _chemical_formula_sum '[Ca1 Pr1 P1]' _cell_volume [99.5755] _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 0.3333 0.6667 0.9071 1 Pr Pr1 1 0.6667 0.3333 0.4313 1 P P2 1 0.0000 0.0000 0.6616 1 ]
ALEX_PBE
agm004496345
Ac2Pr(SiNi4)3
data_[Ac6Pr3Si9Ni36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pr 1.1300 1.8500 1.0600 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.5618] _cell_length_b [7.5618] _cell_length_c [19.9477] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ac2Pr(SiNi4)3] _chemical_formula_sum '[Ac6 Pr3 Si9 Ni36]' _cell_volume [987.8105] _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 [ Ac Ac0 6 0.0000 0.0000 0.3981 1 Pr Pr1 3 0.0000 0.0000 0.0000 1 Si Si2 9 0.0000 0.5000 0.5000 1 Ni Ni3 18 0.0203 0.5101 0.8586 1 Ni Ni4 18 0.1077 0.5539 0.3920 1 ]
ALEX_PBE
agm002468918
NbAlF3
data_[Nb1Al1F3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0945] _cell_length_b [4.0945] _cell_length_c [4.0945] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NbAlF3] _chemical_formula_sum '[Nb1 Al1 F3]' _cell_volume [68.6439] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 1 0.5000 0.5000 0.5000 1 Al Al1 1 0.0000 0.0000 0.0000 1 F F2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002717848
TaHg2O
data_[Ta4Hg8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Hg 2.0000 1.5000 1.2450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.6083] _cell_length_b [6.6083] _cell_length_c [6.6083] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TaHg2O] _chemical_formula_sum '[Ta4 Hg8 O4]' _cell_volume [288.5805] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.0000 0.0000 0.5000 1 Hg Hg1 8 0.2500 0.2500 0.2500 1 O O2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002789487
KAlIn2
data_[K4Al4In8] 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 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [5.8389] _cell_length_b [5.8389] _cell_length_c [18.5286] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [KAlIn2] _chemical_formula_sum '[K4 Al4 In8]' _cell_volume [631.6983] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.0000 1 Al Al1 4 0.0000 0.0000 0.5000 1 In In2 8 0.0000 0.2500 0.6250 1 ]
OQMD
1339164
CdPd5
data_[Cd6Pd30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [4.9166] _cell_length_b [4.9166] _cell_length_c [27.5002] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [CdPd5] _chemical_formula_sum '[Cd6 Pd30]' _cell_volume [575.6896] _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 [ Cd Cd0 6 0.0000 0.0000 0.0000 1 Pd Pd1 18 0.0000 0.3295 0.2500 1 Pd Pd2 12 0.0000 0.0000 0.1661 1 ]
OQMD
1501358
MnAsPdPt4
data_[Mn1As1Pd1Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 As 2.1800 1.1500 0.6600 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9840] _cell_length_b [3.9840] _cell_length_c [7.0963] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnAsPdPt4] _chemical_formula_sum '[Mn1 As1 Pd1 Pt4]' _cell_volume [112.6343] _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 0.0000 1 As As1 1 0.0000 0.0000 0.5000 1 Pd Pd2 1 0.0000 0.0000 0.0000 1 Pt Pt3 4 0.0000 0.5000 0.2762 1 ]
ALEX_SCAN
agm003817252
MnCuP2
data_[Mn3Cu3P6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.7810] _cell_length_b [2.7810] _cell_length_c [21.1600] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [MnCuP2] _chemical_formula_sum '[Mn3 Cu3 P6]' _cell_volume [141.7267] _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 [ Mn Mn0 3 0.0000 0.0000 0.0000 1 Cu Cu1 3 -0.0000 -0.0000 0.5000 1 P P2 6 0.0000 0.0000 0.7435 1 ]
ALEX_PBE
agm003915365
AlTl2Cl
data_[Al1Tl2Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Tl 1.6200 1.9000 1.3325 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.6020] _cell_length_b [5.0317] _cell_length_c [6.0331] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [AlTl2Cl] _chemical_formula_sum '[Al1 Tl2 Cl1]' _cell_volume [109.3444] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.0000 0.0000 0.0000 1 Tl Tl1 1 0.0000 0.0000 0.5000 1 Tl Tl2 1 0.5000 0.5000 0.0000 1 Cl Cl3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005616587
Tb3Dy2Er9
data_[Tb3Dy2Er9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.1614] _cell_length_b [8.6202] _cell_length_c [8.6600] _cell_angle_alpha [79.3380] _cell_angle_beta [77.4157] _cell_angle_gamma [86.7195] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Tb3Dy2Er9] _chemical_formula_sum '[Tb3 Dy2 Er9]' _cell_volume [441.0865] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.2545 0.3813 0.2723 1 Tb Tb1 1 0.0000 0.0000 0.0000 1 Dy Dy2 2 0.4515 0.9685 0.7009 1 Er Er3 2 0.0924 0.3144 0.6936 1 Er Er4 2 0.1883 0.6181 0.8961 1 Er Er5 2 0.3469 0.6682 0.4926 1 Er Er6 2 0.4909 0.2483 0.9167 1 Er Er7 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005470930
ScMn2
data_[Sc4Mn8] 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 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.2298] _cell_length_b [2.9641] _cell_length_c [6.6316] _cell_angle_alpha [90.0000] _cell_angle_beta [102.1681] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [ScMn2] _chemical_formula_sum '[Sc4 Mn8]' _cell_volume [196.5677] _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 2 0.0391 0.0000 0.5923 1 Sc Sc1 2 0.2352 0.5000 0.9563 1 Mn Mn2 2 0.0060 0.0000 0.0173 1 Mn Mn3 2 0.1729 0.5000 0.3356 1 Mn Mn4 2 0.3219 0.0000 0.6542 1 Mn Mn5 2 0.3917 0.0000 0.2776 1 ]
ALEX_PBE
agm001647572
NaMgCoGe2
data_[Na1Mg1Co1Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mg 1.3100 1.5000 0.8600 Co 1.8800 1.3500 0.7683 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5769] _cell_length_b [4.5769] _cell_length_c [4.8294] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaMgCoGe2] _chemical_formula_sum '[Na1 Mg1 Co1 Ge2]' _cell_volume [101.1681] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.5000 0.5000 0.5000 1 Mg Mg1 1 0.0000 0.0000 0.5000 1 Co Co2 1 0.0000 0.0000 0.0000 1 Ge Ge3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001254921
La12Sb3H5
data_[La96Sb24H40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sb 2.0500 1.4500 0.8300 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [16.5108] _cell_length_b [16.5108] _cell_length_c [16.5108] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [La12Sb3H5] _chemical_formula_sum '[La96 Sb24 H40]' _cell_volume [4500.9394] _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 [ La La0 96 0.0396 0.0582 0.6521 1 Sb Sb1 24 0.0000 0.2500 0.1250 1 H H2 24 0.0000 0.2500 0.3750 1 H H3 16 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003027580
Y2TlSb2
data_[Y4Tl2Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tl 1.6200 1.9000 1.3325 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.4183] _cell_length_b [8.4183] _cell_length_c [4.0562] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Y2TlSb2] _chemical_formula_sum '[Y4 Tl2 Sb4]' _cell_volume [287.4514] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.1467 0.3533 0.0000 1 Tl Tl1 2 0.0000 0.0000 0.0000 1 Sb Sb2 4 0.1573 0.6573 0.5000 1 ]
ALEX_PBE
agm005206044
SmYSiPd
data_[Sm2Y2Si2Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 Si 1.9000 1.1000 0.5400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.2543] _cell_length_b [4.0438] _cell_length_c [10.8464] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [SmYSiPd] _chemical_formula_sum '[Sm2 Y2 Si2 Pd2]' _cell_volume [186.5928] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.0000 0.8598 1 Y Y1 2 0.5000 0.0000 0.1394 1 Si Si2 2 0.5000 0.0000 0.4257 1 Pd Pd3 2 0.0000 0.0000 0.5750 1 ]
ALEX_PBE
agm003423136
Zr3ScIr2
data_[Zr12Sc4Ir8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Sc 1.3600 1.6000 0.8850 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [6.4998] _cell_length_b [12.8030] _cell_length_c [6.6073] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [Zr3ScIr2] _chemical_formula_sum '[Zr12 Sc4 Ir8]' _cell_volume [549.8345] _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 [ Zr Zr0 8 0.0000 0.2363 0.2500 1 Zr Zr1 4 0.0000 0.5000 0.2500 1 Sc Sc2 4 0.0000 0.0000 0.0000 1 Ir Ir3 8 0.2119 0.3611 0.0000 1 ]
QE_TB
JQE-696025
Pb3F
data_[Pb3F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pb 2.3300 1.8000 1.1225 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [3.2813] _cell_length_b [4.9783] _cell_length_c [6.9554] _cell_angle_alpha [99.4783] _cell_angle_beta [100.6124] _cell_angle_gamma [105.5109] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Pb3F] _chemical_formula_sum '[Pb3 F1]' _cell_volume [104.8246] _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 [ Pb Pb0 1 0.0371 0.9310 0.6567 1 Pb Pb1 1 0.8274 0.5233 0.9478 1 Pb Pb2 1 0.9654 0.1398 0.2572 1 F F3 1 0.3061 0.5789 0.4709 1 ]
QE_TB
JQE-524419
InPtO
data_[In4Pt4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.1024] _cell_length_b [5.1024] _cell_length_c [5.1024] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [InPtO] _chemical_formula_sum '[In4 Pt4 O4]' _cell_volume [132.8421] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 4 0.2500 0.2500 0.2500 1 Pt Pt1 4 0.2500 0.2500 0.7500 1 O O2 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm001604569
RbTi2BF
data_[Rb1Ti2B1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ti 1.5400 1.4000 0.8517 B 2.0400 0.8500 0.4100 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8914] _cell_length_b [4.8914] _cell_length_c [4.3052] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbTi2BF] _chemical_formula_sum '[Rb1 Ti2 B1 F1]' _cell_volume [103.0059] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.0000 1 Ti Ti1 2 0.0000 0.5000 0.0000 1 B B2 1 0.5000 0.5000 0.5000 1 F F3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005824996
Nb6OsPd
data_[Nb12Os2Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Os 2.2000 1.3000 0.6730 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.6447] _cell_length_b [4.6447] _cell_length_c [12.9028] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Nb6OsPd] _chemical_formula_sum '[Nb12 Os2 Pd2]' _cell_volume [278.3603] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 8 0.0000 0.5000 0.1237 1 Nb Nb1 4 0.0000 0.0000 0.2490 1 Os Os2 2 0.0000 0.0000 0.0000 1 Pd Pd3 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001510241
SrTa2SnSb
data_[Sr1Ta2Sn1Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ta 1.5000 1.4500 0.8200 Sn 1.9600 1.4500 0.8300 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1740] _cell_length_b [5.1740] _cell_length_c [5.8249] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrTa2SnSb] _chemical_formula_sum '[Sr1 Ta2 Sn1 Sb1]' _cell_volume [155.9372] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.5000 0.5000 1 Ta Ta1 2 0.0000 0.5000 0.0000 1 Sn Sn2 1 0.0000 0.0000 0.5000 1 Sb Sb3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005000376
AcSmDy2Er
data_[Ac4Sm4Dy8Er4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.4563] _cell_length_b [17.5607] _cell_length_c [6.4556] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [AcSmDy2Er] _chemical_formula_sum '[Ac4 Sm4 Dy8 Er4]' _cell_volume [731.9197] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.1593 0.7500 1 Sm Sm1 4 0.0000 0.3474 0.7500 1 Dy Dy2 8 0.2485 0.5000 0.0000 1 Er Er3 4 0.0000 0.2486 0.2500 1 ]
ALEX_PBE
agm004745356
CeEr(AlZn)2
data_[Ce1Er1Al2Zn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Er 1.2400 1.7500 1.0300 Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.4845] _cell_length_b [4.4845] _cell_length_c [7.3210] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [CeEr(AlZn)2] _chemical_formula_sum '[Ce1 Er1 Al2 Zn2]' _cell_volume [127.5046] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.0000 0.0000 0.0000 1 Er Er1 1 0.0000 0.0000 0.5000 1 Al Al2 2 0.3333 0.6667 0.2629 1 Zn Zn3 2 0.3333 0.6667 0.7260 1 ]
ALEX_PBE
agm003459583
Pr4Ir2Au
data_[Pr16Ir8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ir 2.2000 1.3500 0.7650 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [9.3625] _cell_length_b [9.3625] _cell_length_c [9.5541] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [Pr4Ir2Au] _chemical_formula_sum '[Pr16 Ir8 Au4]' _cell_volume [837.4695] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 16 0.0000 0.1900 0.3360 1 Ir Ir1 8 0.0000 0.2500 0.6250 1 Au Au2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005974253
LiPu3Rh5
data_[Li2Pu6Rh10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pu 1.2800 1.7500 0.9675 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [8.0863] _cell_length_b [8.0863] _cell_length_c [5.7117] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [LiPu3Rh5] _chemical_formula_sum '[Li2 Pu6 Rh10]' _cell_volume [323.4424] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.0000 1 Pu Pu1 6 0.0000 0.3645 0.7500 1 Rh Rh2 6 0.0000 0.2959 0.2500 1 Rh Rh3 4 0.3333 0.6667 0.0000 1 ]
ALEX_PBE
agm001189510
UIr4Pd
data_[U4Ir16Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Ir 2.2000 1.3500 0.7650 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4018] _cell_length_b [7.4018] _cell_length_c [7.4018] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [UIr4Pd] _chemical_formula_sum '[U4 Ir16 Pd4]' _cell_volume [405.5184] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 4 0.2500 0.2500 0.7500 1 Ir Ir1 16 0.1252 0.1252 0.3748 1 Pd Pd2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002251023
Sr3(Mn2Al)2
data_[Sr6Mn8Al4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.5521] _cell_length_b [4.4942] _cell_length_c [9.0242] _cell_angle_alpha [90.0000] _cell_angle_beta [105.8000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sr3(Mn2Al)2] _chemical_formula_sum '[Sr6 Mn8 Al4]' _cell_volume [450.8164] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.1207 0.5000 0.8772 1 Sr Sr1 2 0.0000 0.0000 0.5000 1 Mn Mn2 4 0.0948 0.0000 0.1480 1 Mn Mn3 4 0.2384 0.5000 0.5838 1 Al Al4 4 0.1900 0.5000 0.2849 1 ]
ALEX_PBE
agm004738046
PmY2Er2Sc
data_[Pm2Y4Er4Sc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [6.8834] _cell_length_b [5.5625] _cell_length_c [9.6062] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [PmY2Er2Sc] _chemical_formula_sum '[Pm2 Y4 Er4 Sc2]' _cell_volume [367.8056] _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 0.0000 1 Y Y1 2 0.0000 0.5000 0.5000 1 Y Y2 2 0.2500 0.0000 0.3386 1 Er Er3 2 0.2500 0.0000 0.6733 1 Er Er4 2 0.2500 0.5000 0.1624 1 Sc Sc5 2 0.2500 0.5000 0.8292 1 ]
OQMD
1713642
Nd2CoPtO6
data_[Nd8Co4Pt4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Co 1.8800 1.3500 0.7683 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.8697] _cell_length_b [7.8697] _cell_length_c [7.8697] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Nd2CoPtO6] _chemical_formula_sum '[Nd8 Co4 Pt4 O24]' _cell_volume [487.3909] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 8 0.2500 0.2500 0.2500 1 Co Co1 4 0.0000 0.0000 0.0000 1 Pt Pt2 4 0.0000 0.0000 0.5000 1 O O3 24 0.0000 0.0000 0.2481 1 ]
ALEX_PBE
agm004266786
MgTe2Se
data_[Mg2Te4Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.0946] _cell_length_b [6.0946] _cell_length_c [5.9207] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [MgTe2Se] _chemical_formula_sum '[Mg2 Te4 Se2]' _cell_volume [219.9220] _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 0.5000 1 Te Te1 4 0.0000 0.5000 0.0000 1 Se Se2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003785735
MnZnSb2
data_[Mn2Zn2Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Zn 1.6500 1.3500 0.8800 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.5815] _cell_length_b [3.1106] _cell_length_c [5.2632] _cell_angle_alpha [90.0000] _cell_angle_beta [104.8321] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [MnZnSb2] _chemical_formula_sum '[Mn2 Zn2 Sb4]' _cell_volume [167.4648] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.2758 0.5000 0.2032 1 Zn Zn1 2 0.4683 0.0000 0.5352 1 Sb Sb2 2 0.0281 0.0000 0.0762 1 Sb Sb3 2 0.2277 0.0000 0.6854 1 ]
ALEX_PBE
agm003350650
Rb3Be2H7
data_[Rb6Be4H14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Be 1.5700 1.0500 0.5900 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.8409] _cell_length_b [21.9246] _cell_length_c [3.7882] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Rb3Be2H7] _chemical_formula_sum '[Rb6 Be4 H14]' _cell_volume [319.0025] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.1715 0.5000 1 Rb Rb1 2 0.0000 0.0000 0.5000 1 Be Be2 4 0.0000 0.4141 0.0000 1 H H3 4 0.0000 0.0858 0.0000 1 H H4 4 0.0000 0.3439 0.0000 1 H H5 4 0.0000 0.4144 0.5000 1 H H6 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005446787
ZrHg4P
data_[Zr4Hg16P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Hg 2.0000 1.5000 1.2450 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.1851] _cell_length_b [8.1851] _cell_length_c [8.1851] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrHg4P] _chemical_formula_sum '[Zr4 Hg16 P4]' _cell_volume [548.3669] _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 [ Zr Zr0 4 0.0000 0.0000 0.0000 1 Hg Hg1 16 0.1249 0.1249 0.6249 1 P P2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm002291731
Zr6Pb2NF
data_[Zr24Pb8N4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Pb 2.3300 1.8000 1.1225 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.1936] _cell_length_b [9.1936] _cell_length_c [9.1936] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Zr6Pb2NF] _chemical_formula_sum '[Zr24 Pb8 N4 F4]' _cell_volume [777.0633] _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 [ Zr Zr0 24 0.0000 0.0000 0.2431 1 Pb Pb1 8 0.2500 0.2500 0.2500 1 N N2 4 0.0000 0.0000 0.0000 1 F F3 4 0.0000 0.0000 0.5000 1 ]
MP
mp-562114
V2CoH4C4(NO3)2
data_[V8Co4H16C16N8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Co 1.8800 1.3500 0.7683 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnna] _cell_length_a [10.5062] _cell_length_b [11.6999] _cell_length_c [7.6386] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [52] _chemical_formula_structural [V2CoH4C4(NO3)2] _chemical_formula_sum '[V8 Co4 H16 C16 N8 O24]' _cell_volume [938.9597] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 8 0.2279 0.6478 0.5958 1 Co Co1 4 0.0671 0.2500 0.2500 1 H H2 8 0.0337 0.6878 0.1262 1 H H3 8 0.1068 0.5093 0.2816 1 C C4 8 0.0180 0.6037 0.0702 1 C C5 8 0.0591 0.5051 0.1553 1 N N6 8 0.0412 0.0990 0.4143 1 O O7 8 0.0703 0.6742 0.5891 1 O O8 8 0.2074 0.1707 0.1031 1 O O9 4 0.2050 0.2500 0.7500 1 O O10 4 0.2500 0.0000 0.8357 1 ]