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ALEX_SCAN
agm003877672
LaMg2Al
data_[La2Mg4Al2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.7462] _cell_length_b [3.2009] _cell_length_c [12.9264] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [LaMg2Al] _chemical_formula_sum '[La2 Mg4 Al2]' _cell_volume [196.3772] _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 0.5000 0.0000 0.7051 1 Mg Mg1 2 0.0000 0.0000 0.0381 1 Mg Mg2 2 0.5000 0.0000 0.4435 1 Al Al3 2 0.0000 0.0000 0.3194 1 ]
ALEX_SCAN
agm001558702
RbNaAg2Pb
data_[Rb1Na1Ag2Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 Ag 1.9300 1.6000 1.0867 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3830] _cell_length_b [5.3830] _cell_length_c [6.4876] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbNaAg2Pb] _chemical_formula_sum '[Rb1 Na1 Ag2 Pb1]' _cell_volume [187.9903] _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 0.5000 1 Na Na1 1 0.5000 0.5000 0.5000 1 Ag Ag2 2 0.0000 0.5000 0.0000 1 Pb Pb3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001995657
LaTi2H
data_[La3Ti6H3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ti 1.5400 1.4000 0.8517 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.0626] _cell_length_b [3.0626] _cell_length_c [24.3076] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LaTi2H] _chemical_formula_sum '[La3 Ti6 H3]' _cell_volume [197.4524] _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 [ La La0 3 0.0000 0.0000 0.0000 1 Ti Ti1 6 0.0000 0.0000 0.1204 1 H H2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm001077792
Ta2AlNi4
data_[Ta4Al2Ni8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1581] _cell_length_b [4.1581] _cell_length_c [12.6490] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ta2AlNi4] _chemical_formula_sum '[Ta4 Al2 Ni8]' _cell_volume [218.6948] _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 0.0000 0.0000 0.3695 1 Al Al1 2 0.0000 0.0000 0.0000 1 Ni Ni2 4 0.0000 0.0000 0.1835 1 Ni Ni3 4 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004963582
Ca2NpReN6
data_[Ca2Np1Re1N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Np 1.3600 1.7500 1.0000 Re 1.9000 1.3500 0.7125 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.6640] _cell_length_b [5.7109] _cell_length_c [5.7295] _cell_angle_alpha [118.9081] _cell_angle_beta [119.1809] _cell_angle_gamma [90.8212] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Ca2NpReN6] _chemical_formula_sum '[Ca2 Np1 Re1 N6]' _cell_volume [133.8520] _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 0.1743 0.0764 0.1201 1 Ca Ca1 1 0.6649 0.5461 0.0880 1 Np Np2 1 0.4335 0.8213 0.6218 1 Re Re3 1 0.9069 0.2946 0.5743 1 N N4 1 0.1799 0.6545 0.1577 1 N N5 1 0.2197 0.5164 0.6223 1 N N6 1 0.2419 0.1115 0.7435 1 N N7 1 0.6799 0.5166 0.5336 1 N N8 1 0.7342 0.0066 0.1504 1 N N9 1 0.7497 0.1175 0.7114 1 ]
ALEX_PBE
agm004454906
SiSn
data_[Si6Sn6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [12.1953] _cell_length_b [4.2034] _cell_length_c [7.5026] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [SiSn] _chemical_formula_sum '[Si6 Sn6]' _cell_volume [384.5937] _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 [ Si Si0 4 0.2076 0.3413 0.6713 1 Si Si1 2 0.0000 0.0039 0.3935 1 Sn Sn2 4 0.2073 0.1594 0.3268 1 Sn Sn3 2 0.0000 0.4981 0.6122 1 ]
ALEX_PBE
agm004581960
Na2TaV2O6
data_[Na4Ta2V4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ta 1.5000 1.4500 0.8200 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.4725] _cell_length_b [9.0349] _cell_length_c [5.8865] _cell_angle_alpha [90.0000] _cell_angle_beta [108.7121] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na2TaV2O6] _chemical_formula_sum '[Na4 Ta2 V4 O12]' _cell_volume [275.6628] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.1789 0.5000 1 Ta Ta1 2 0.0000 0.0000 0.0000 1 V V2 4 0.0000 0.3427 0.0000 1 O O3 8 0.2202 0.1641 0.1921 1 O O4 4 0.2387 0.0000 0.7978 1 ]
ALEX_PBE
agm003885304
Cd3Cl
data_[Cd3Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3949] _cell_length_b [3.3949] _cell_length_c [8.0876] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cd3Cl] _chemical_formula_sum '[Cd3 Cl1]' _cell_volume [93.2134] _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 0.0000 0.0000 0.2447 1 Cd Cd1 1 0.5000 0.5000 0.0000 1 Cl Cl2 1 0.5000 0.5000 0.5000 1 ]
OQMD
1645570
NdZr3Si4
data_[Nd1Zr3Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Zr 1.3300 1.5500 0.8600 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [5.4803] _cell_length_b [3.8199] _cell_length_c [7.3501] _cell_angle_alpha [90.0000] _cell_angle_beta [91.1409] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [NdZr3Si4] _chemical_formula_sum '[Nd1 Zr3 Si4]' _cell_volume [153.8386] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.6255 0.5000 0.1774 1 Zr Zr1 1 0.1218 0.0000 0.3283 1 Zr Zr2 1 0.3743 0.0000 0.8157 1 Zr Zr3 1 0.8816 0.5000 0.6776 1 Si Si4 1 0.1347 0.5000 0.0326 1 Si Si5 1 0.3574 0.5000 0.5469 1 Si Si6 1 0.6337 0.0000 0.4754 1 Si Si7 1 0.8710 0.0000 0.9462 1 ]
ALEX_PBE
agm005107694
Y2HgIr
data_[Y6Hg3Ir3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Hg 2.0000 1.5000 1.2450 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.1116] _cell_length_b [4.1116] _cell_length_c [22.0012] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Y2HgIr] _chemical_formula_sum '[Y6 Hg3 Ir3]' _cell_volume [322.1065] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 3 0.0000 0.0000 0.7328 1 Y Y1 3 0.0000 0.0000 0.9337 1 Hg Hg2 3 0.0000 0.0000 0.4989 1 Ir Ir3 3 0.0000 0.0000 0.3347 1 ]
ALEX_PBE
agm004781701
BaNp2ZnP4
data_[Ba4Np8Zn4P16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Np 1.3600 1.7500 1.0000 Zn 1.6500 1.3500 0.8800 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.0946] _cell_length_b [13.6799] _cell_length_c [13.5318] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [BaNp2ZnP4] _chemical_formula_sum '[Ba4 Np8 Zn4 P16]' _cell_volume [757.9629] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.1126 0.7500 1 Np Np1 8 0.0000 0.3709 0.5569 1 Zn Zn2 4 0.0000 0.1577 0.2500 1 P P3 8 0.0000 0.2566 0.1058 1 P P4 4 0.0000 0.0000 0.0000 1 P P5 4 0.0000 0.4351 0.7500 1 ]
OQMD
298738
GdMn3
data_[Gd2Mn6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9443] _cell_length_b [3.9443] _cell_length_c [8.3028] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [GdMn3] _chemical_formula_sum '[Gd2 Mn6]' _cell_volume [129.1743] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 2 0.0000 0.0000 0.0000 1 Mn Mn1 4 0.0000 0.5000 0.2500 1 Mn Mn2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005109629
SrCdHg2
data_[Sr3Cd3Hg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.4699] _cell_length_b [4.4699] _cell_length_c [22.2167] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [SrCdHg2] _chemical_formula_sum '[Sr3 Cd3 Hg6]' _cell_volume [384.4274] _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 0.6680 1 Cd Cd1 3 0.0000 0.0000 0.4972 1 Hg Hg2 3 0.0000 0.0000 0.0939 1 Hg Hg3 3 0.0000 0.0000 0.2408 1 ]
ALEX_SCAN
agm002216681
GdHS
data_[Gd1H1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.7366] _cell_length_b [3.7366] _cell_length_c [3.6961] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [GdHS] _chemical_formula_sum '[Gd1 H1 S1]' _cell_volume [44.6927] _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 [ Gd Gd0 1 0.6667 0.3333 0.0000 1 H H1 1 0.3333 0.6667 0.0000 1 S S2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001832077
LiGdCd
data_[Li2Gd2Cd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Gd 1.2000 1.8000 1.0750 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.5728] _cell_length_b [3.5728] _cell_length_c [11.1932] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [LiGdCd] _chemical_formula_sum '[Li2 Gd2 Cd2]' _cell_volume [142.8808] _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 0.3094 1 Gd Gd1 2 0.0000 0.0000 0.6136 1 Cd Cd2 2 0.0000 0.0000 0.9270 1 ]
ALEX_SCAN
agm004362408
Re2HgAs
data_[Re2Hg1As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Hg 2.0000 1.5000 1.2450 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.9388] _cell_length_b [4.6411] _cell_length_c [4.7910] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Re2HgAs] _chemical_formula_sum '[Re2 Hg1 As1]' _cell_volume [65.3451] _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 [ Re Re0 1 0.0000 0.5000 0.0000 1 Re Re1 1 0.5000 0.5000 0.5000 1 Hg Hg2 1 0.0000 0.0000 0.5000 1 As As3 1 0.5000 0.0000 0.0000 1 ]
ALEX_PBE
agm005118249
RbBa2Ca
data_[Rb3Ba6Ca3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ba 0.8900 2.1500 1.4900 Ca 1.0000 1.8000 1.1400 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.3890] _cell_length_b [4.3890] _cell_length_c [44.6269] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [RbBa2Ca] _chemical_formula_sum '[Rb3 Ba6 Ca3]' _cell_volume [744.4741] _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 3 0.0000 0.0000 0.5000 1 Ba Ba1 3 0.0000 0.0000 0.0745 1 Ba Ba2 3 0.0000 0.0000 0.2588 1 Ca Ca3 3 0.0000 0.0000 0.6666 1 ]
ALEX_SCAN
agm003200948
Y2Cd
data_[Y8Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.6469] _cell_length_b [16.6956] _cell_length_c [5.2894] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Y2Cd] _chemical_formula_sum '[Y8 Cd4]' _cell_volume [322.0576] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.0859 0.7500 1 Y Y1 4 0.0000 0.2248 0.2500 1 Cd Cd2 4 0.0000 0.4300 0.7500 1 ]
ALEX_PBE
agm003443444
Ga2AgAu4
data_[Ga4Ag2Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.4798] _cell_length_b [7.2203] _cell_length_c [5.5616] _cell_angle_alpha [90.0000] _cell_angle_beta [120.6683] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ga2AgAu4] _chemical_formula_sum '[Ga4 Ag2 Au8]' _cell_volume [258.3514] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 4 0.0357 0.5000 0.7720 1 Ag Ag1 2 0.0000 0.0000 0.0000 1 Au Au2 8 0.2130 0.1982 0.7207 1 ]
ALEX_PBE
agm002244591
U6Te2Pt
data_[U6Te2Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Te 2.1000 1.4000 1.2933 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [8.3389] _cell_length_b [8.3389] _cell_length_c [3.5826] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [U6Te2Pt] _chemical_formula_sum '[U6 Te2 Pt1]' _cell_volume [215.7450] _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 [ U U0 3 0.0000 0.2684 0.5000 1 U U1 3 0.0000 0.5749 0.0000 1 Te Te2 2 0.3333 0.6667 0.5000 1 Pt Pt3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005847298
K2ClF7
data_[K8Cl4F28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cl 3.1600 1.0000 0.7800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [14.1578] _cell_length_b [6.4593] _cell_length_c [9.6814] _cell_angle_alpha [90.0000] _cell_angle_beta [132.9797] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [K2ClF7] _chemical_formula_sum '[K8 Cl4 F28]' _cell_volume [647.7217] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.1467 0.3563 0.5541 1 Cl Cl1 4 0.0000 0.1933 0.7500 1 F F2 8 0.0825 0.4710 0.7427 1 F F3 8 0.0981 0.8131 0.4983 1 F F4 8 0.1464 0.1178 0.7895 1 F F5 4 0.0000 0.0961 0.2500 1 ]
ALEX_PBE
agm004920651
SmEr(TmS2)4
data_[Sm3Er3Tm12S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [7.9837] _cell_length_b [7.9837] _cell_length_c [19.5872] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [SmEr(TmS2)4] _chemical_formula_sum '[Sm3 Er3 Tm12 S24]' _cell_volume [1081.2229] _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 [ Sm Sm0 3 0.0000 0.0000 0.6253 1 Er Er1 3 0.0000 0.0000 0.0005 1 Tm Tm2 9 0.1674 0.3349 0.8331 1 Tm Tm3 3 0.0000 0.0000 0.3748 1 S S4 9 0.0180 0.5090 0.7528 1 S S5 9 0.1808 0.3616 0.5792 1 S S6 3 0.0000 0.0000 0.2427 1 S S7 3 0.0000 0.0000 0.7613 1 ]
ALEX_PBE
agm001427825
NaZrSn2Cl
data_[Na1Zr1Sn2Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zr 1.3300 1.5500 0.8600 Sn 1.9600 1.4500 0.8300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4448] _cell_length_b [5.4448] _cell_length_c [4.6282] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaZrSn2Cl] _chemical_formula_sum '[Na1 Zr1 Sn2 Cl1]' _cell_volume [137.2071] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.0000 1 Zr Zr1 1 0.5000 0.5000 0.5000 1 Sn Sn2 2 0.0000 0.5000 0.0000 1 Cl Cl3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001459609
AgHg2BiTe
data_[Ag1Hg2Bi1Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.7678] _cell_length_b [5.7678] _cell_length_c [5.4039] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AgHg2BiTe] _chemical_formula_sum '[Ag1 Hg2 Bi1 Te1]' _cell_volume [179.7779] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 1 0.5000 0.5000 0.5000 1 Hg Hg1 2 0.0000 0.5000 0.0000 1 Bi Bi2 1 0.5000 0.5000 0.0000 1 Te Te3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004395035
Cd2AgAs
data_[Cd2Ag1As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.1229] _cell_length_b [4.9943] _cell_length_c [5.2638] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Cd2AgAs] _chemical_formula_sum '[Cd2 Ag1 As1]' _cell_volume [82.0977] _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 0.0000 0.0000 0.0381 1 Cd Cd1 1 0.0000 0.5000 0.6962 1 Ag Ag2 1 0.5000 0.0000 0.5453 1 As As3 1 0.5000 0.5000 0.2203 1 ]
ALEX_PBE
agm002793507
CsAgB2
data_[Cs4Ag4B8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ag 1.9300 1.6000 1.0867 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [5.8889] _cell_length_b [5.8889] _cell_length_c [11.6936] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [CsAgB2] _chemical_formula_sum '[Cs4 Ag4 B8]' _cell_volume [405.5259] _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 Ag Ag1 4 0.0000 0.0000 0.5000 1 B B2 8 0.0000 0.2500 0.6250 1 ]
ALEX_PBE
agm001675967
NaBeAs2Se
data_[Na1Be1As2Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Be 1.5700 1.0500 0.5900 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4748] _cell_length_b [4.4748] _cell_length_c [5.1650] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaBeAs2Se] _chemical_formula_sum '[Na1 Be1 As2 Se1]' _cell_volume [103.4246] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.5000 1 Be Be1 1 0.5000 0.5000 0.0000 1 As As2 2 0.0000 0.5000 0.0000 1 Se Se3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004398939
LaTl2Ni
data_[La2Tl4Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tl 1.6200 1.9000 1.3325 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.1875] _cell_length_b [5.4551] _cell_length_c [8.9462] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [LaTl2Ni] _chemical_formula_sum '[La2 Tl4 Ni2]' _cell_volume [204.3628] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.5401 1 Tl Tl1 2 0.0000 0.0000 0.9596 1 Tl Tl2 2 0.0000 0.5000 0.7439 1 Ni Ni3 2 0.0000 0.5000 0.2564 1 ]
ALEX_PBE
agm002997676
Mn(ZnGa)2
data_[Mn2Zn4Ga4] 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 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.7611] _cell_length_b [6.7611] _cell_length_c [3.6507] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Mn(ZnGa)2] _chemical_formula_sum '[Mn2 Zn4 Ga4]' _cell_volume [166.8831] _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 Zn Zn1 4 0.1680 0.6680 0.5000 1 Ga Ga2 4 0.1380 0.3620 0.0000 1 ]
ALEX_PBE
agm001342131
SmEuZnCu
data_[Sm4Eu4Zn4Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Eu 1.2000 1.8500 1.1985 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2781] _cell_length_b [7.2781] _cell_length_c [7.2781] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SmEuZnCu] _chemical_formula_sum '[Sm4 Eu4 Zn4 Cu4]' _cell_volume [385.5327] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.0000 0.5000 1 Eu Eu1 4 0.0000 0.0000 0.0000 1 Zn Zn2 4 0.2500 0.2500 0.7500 1 Cu Cu3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005074076
CsMgInCl6
data_[Cs1Mg1In1Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Mg 1.3100 1.5000 0.8600 In 1.7800 1.5500 0.9400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [6.6389] _cell_length_b [6.6389] _cell_length_c [7.8765] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [CsMgInCl6] _chemical_formula_sum '[Cs1 Mg1 In1 Cl6]' _cell_volume [300.6500] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.6667 0.3333 0.0000 1 Mg Mg1 1 0.0000 0.0000 0.5000 1 In In2 1 0.3333 0.6667 0.5000 1 Cl Cl3 6 0.0405 0.3304 0.6854 1 ]
ALEX_PBE
agm003990331
Al2IrRu
data_[Al6Ir3Ru3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ir 2.2000 1.3500 0.7650 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.8261] _cell_length_b [2.8261] _cell_length_c [25.4538] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Al2IrRu] _chemical_formula_sum '[Al6 Ir3 Ru3]' _cell_volume [176.0549] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 3 0.0000 0.0000 0.7535 1 Al Al1 3 0.0000 0.0000 0.9966 1 Ru Ru2 3 0.0000 0.0000 0.2512 1 Ir Ir3 3 0.0000 0.0000 0.4987 1 ]
ALEX_SCAN
agm002229422
TbUO4
data_[Tb3U3O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 U 1.3800 1.7500 0.9913 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7974] _cell_length_b [3.7974] _cell_length_c [18.0272] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TbUO4] _chemical_formula_sum '[Tb3 U3 O12]' _cell_volume [225.1276] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 3 -0.0000 -0.0000 0.5000 1 U U1 3 0.0000 0.0000 0.0000 1 O O2 6 0.0000 0.0000 0.1186 1 O O3 6 0.0000 0.0000 0.3696 1 ]
ALEX_PBE
agm005845773
Pm4NdCo
data_[Pm4Nd1Co1] 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 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7691] _cell_length_b [4.7691] _cell_length_c [9.0457] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pm4NdCo] _chemical_formula_sum '[Pm4 Nd1 Co1]' _cell_volume [205.7425] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.5000 0.1825 1 Nd Nd1 1 0.5000 0.5000 0.5000 1 Co Co2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005926487
Na3YHg4
data_[Na3Y1Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Y 1.2200 1.8000 1.0400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7306] _cell_length_b [3.7306] _cell_length_c [14.8682] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Na3YHg4] _chemical_formula_sum '[Na3 Y1 Hg4]' _cell_volume [206.9269] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.2492 1 Na Na1 1 0.0000 0.0000 0.5000 1 Y Y2 1 0.0000 0.0000 0.0000 1 Hg Hg3 2 0.5000 0.5000 0.1206 1 Hg Hg4 2 0.5000 0.5000 0.3793 1 ]
ALEX_PBE
agm003947095
CrCuRe
data_[Cr2Cu2Re2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cu 1.9000 1.3500 0.8200 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.5333] _cell_length_b [3.9594] _cell_length_c [7.7917] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [CrCuRe] _chemical_formula_sum '[Cr2 Cu2 Re2]' _cell_volume [78.1538] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 2 0.0000 0.5000 0.0030 1 Re Re1 2 0.0000 0.5000 0.3311 1 Cu Cu2 2 0.0000 0.5000 0.6659 1 ]
ALEX_SCAN
agm002800083
BeI2O
data_[Be4I8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.5281] _cell_length_b [6.5281] _cell_length_c [8.8200] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [BeI2O] _chemical_formula_sum '[Be4 I8 O4]' _cell_volume [375.8716] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.0000 0.0000 0.5000 1 I I1 8 0.2126 0.7500 0.6250 1 O O2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001107147
TbHo3Mn
data_[Tb1Ho3Mn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ho 1.2300 1.7500 1.0410 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.2740] _cell_length_b [5.2740] _cell_length_c [5.2740] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TbHo3Mn] _chemical_formula_sum '[Tb1 Ho3 Mn1]' _cell_volume [146.6999] _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 0.5000 0.5000 0.5000 1 Ho Ho1 3 0.0000 0.0000 0.5000 1 Mn Mn2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005244187
LiLa2(AsO4)2
data_[Li2La4As4O16] 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 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [6.6954] _cell_length_b [10.6342] _cell_length_c [6.2538] _cell_angle_alpha [90.0000] _cell_angle_beta [119.9950] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [LiLa2(AsO4)2] _chemical_formula_sum '[Li2 La4 As4 O16]' _cell_volume [385.6343] _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 0.0226 0.5000 1 La La1 2 0.0000 0.0000 0.0000 1 La La2 2 0.0000 0.7340 0.5000 1 As As3 2 0.0000 0.2642 0.5000 1 As As4 2 0.0000 0.4795 0.0000 1 O O5 4 0.0810 0.1618 0.3379 1 O O6 4 0.0848 0.5802 0.8309 1 O O7 4 0.1886 0.9185 0.7748 1 O O8 4 0.2495 0.8445 0.3247 1 ]
ALEX_PBE
agm002021246
CrSiNi
data_[Cr2Si2Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [2.5753] _cell_length_b [4.1403] _cell_length_c [6.8085] _cell_angle_alpha [87.0876] _cell_angle_beta [86.0992] _cell_angle_gamma [74.3092] _symmetry_Int_Tables_number [1] _chemical_formula_structural [CrSiNi] _chemical_formula_sum '[Cr2 Si2 Ni2]' _cell_volume [69.6897] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.1958 0.4815 0.7728 1 Cr Cr1 1 0.6392 0.9798 0.9190 1 Si Si2 1 0.0092 0.0374 0.5820 1 Si Si3 1 0.3546 0.5168 0.1264 1 Ni Ni4 1 0.0347 0.0602 0.2376 1 Ni Ni5 1 0.7030 0.5976 0.4426 1 ]
OQMD
809068
LiYMnZn
data_[Li4Y4Mn4Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 Mn 1.5500 1.4000 0.6483 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6364] _cell_length_b [6.6364] _cell_length_c [6.6364] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiYMnZn] _chemical_formula_sum '[Li4 Y4 Mn4 Zn4]' _cell_volume [292.2767] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2500 0.2500 0.7500 1 Y Y1 4 0.0000 0.0000 0.5000 1 Mn Mn2 4 0.2500 0.2500 0.2500 1 Zn Zn3 4 0.0000 0.0000 0.0000 1 ]
MP
mp-19887
Nb(FeGe)6
data_[Nb1Fe6Ge6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.0350] _cell_length_b [5.0350] _cell_length_c [8.0829] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Nb(FeGe)6] _chemical_formula_sum '[Nb1 Fe6 Ge6]' _cell_volume [177.4613] _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 0.0000 0.0000 0.0000 1 Fe Fe1 6 0.0000 0.5000 0.2493 1 Ge Ge2 2 0.0000 0.0000 0.3374 1 Ge Ge3 2 0.3333 0.6667 0.0000 1 Ge Ge4 2 0.3333 0.6667 0.5000 1 ]
ALEX_PBE
agm005483125
LaSiBr4
data_[La4Si4Br16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Si 1.9000 1.1000 0.5400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.8430] _cell_length_b [8.8430] _cell_length_c [8.8430] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaSiBr4] _chemical_formula_sum '[La4 Si4 Br16]' _cell_volume [691.5127] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.5000 1 Si Si1 4 0.2500 0.2500 0.2500 1 Br Br2 16 0.1252 0.3748 0.6252 1 ]
ALEX_PBE
agm004077740
BeW
data_[Be4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [3.1871] _cell_length_b [4.0565] _cell_length_c [7.7491] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [BeW] _chemical_formula_sum '[Be4 W4]' _cell_volume [100.1841] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.0000 0.2500 0.6533 1 W W1 4 0.0000 0.2500 0.1131 1 ]
MP
mp-676880
Ce10US16
data_[Ce10U1S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 U 1.3800 1.7500 0.9913 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-4] _cell_length_a [8.4876] _cell_length_b [8.4876] _cell_length_c [8.4670] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [81] _chemical_formula_structural [Ce10US16] _chemical_formula_sum '[Ce10 U1 S16]' _cell_volume [609.9512] _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 4 0.1248 0.2447 0.8623 1 Ce Ce1 4 0.2455 0.6335 0.6197 1 Ce Ce2 2 0.0000 0.5000 0.2466 1 U U3 1 0.5000 0.5000 0.0000 1 S S4 4 0.0785 0.3327 0.5443 1 S S5 4 0.0789 0.1815 0.1868 1 S S6 4 0.1804 0.5692 0.9481 1 S S7 4 0.3282 0.5740 0.2954 1 ]
ALEX_PBE
agm003330136
Hf2(TiSn)3
data_[Hf8Ti12Sn12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ti 1.5400 1.4000 0.8517 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.8569] _cell_length_b [9.8893] _cell_length_c [17.4880] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Hf2(TiSn)3] _chemical_formula_sum '[Hf8 Ti12 Sn12]' _cell_volume [667.0315] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 8 0.0000 0.2578 0.1501 1 Ti Ti1 8 0.0000 0.1518 0.5328 1 Ti Ti2 4 0.0000 0.0806 0.7500 1 Sn Sn3 8 0.0000 0.4509 0.5830 1 Sn Sn4 4 0.0000 0.3760 0.7500 1 ]
ALEX_SCAN
agm002193089
SrZn2Cd
data_[Sr4Zn8Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9778] _cell_length_b [6.9778] _cell_length_c [6.9778] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SrZn2Cd] _chemical_formula_sum '[Sr4 Zn8 Cd4]' _cell_volume [339.7530] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.5000 1 Zn Zn1 8 0.2500 0.2500 0.2500 1 Cd Cd2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001400200
SrErMgHg
data_[Sr4Er4Mg4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Er 1.2400 1.7500 1.0300 Mg 1.3100 1.5000 0.8600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7617] _cell_length_b [7.7617] _cell_length_c [7.7617] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrErMgHg] _chemical_formula_sum '[Sr4 Er4 Mg4 Hg4]' _cell_volume [467.5924] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.2500 0.2500 0.7500 1 Er Er1 4 0.2500 0.2500 0.2500 1 Mg Mg2 4 0.0000 0.0000 0.0000 1 Hg Hg3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001211789
LiLuGe2
data_[Li1Lu1Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Lu 1.2700 1.7500 1.0010 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2607] _cell_length_b [4.2607] _cell_length_c [4.0780] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiLuGe2] _chemical_formula_sum '[Li1 Lu1 Ge2]' _cell_volume [74.0319] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.5000 1 Lu Lu1 1 0.5000 0.5000 0.5000 1 Ge Ge2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005688342
Tm3Al8Au3
data_[Tm6Al16Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Al 1.6100 1.2500 0.6750 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.8315] _cell_length_b [4.3329] _cell_length_c [9.7643] _cell_angle_alpha [90.0000] _cell_angle_beta [127.6617] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tm3Al8Au3] _chemical_formula_sum '[Tm6 Al16 Au6]' _cell_volume [530.2304] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.2027 0.5000 0.2006 1 Tm Tm1 2 0.0000 0.0000 0.5000 1 Al Al2 4 0.0025 0.5000 0.1888 1 Al Al3 4 0.1424 0.0000 0.3620 1 Al Al4 4 0.1459 0.0000 0.9276 1 Al Al5 4 0.1555 0.5000 0.5318 1 Au Au6 4 0.1512 0.5000 0.7882 1 Au Au7 2 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002181943
RbCdAuS2
data_[Rb4Cd4Au4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cd 1.6900 1.5500 1.0900 Au 2.5400 1.3500 1.0700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmme] _cell_length_a [6.5278] _cell_length_b [13.6492] _cell_length_c [5.8117] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [67] _chemical_formula_structural [RbCdAuS2] _chemical_formula_sum '[Rb4 Cd4 Au4 S8]' _cell_volume [517.8132] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.2500 0.2298 1 Cd Cd1 4 0.2500 0.0000 0.5000 1 Au Au2 4 0.0000 0.0000 0.0000 1 S S3 8 0.0000 0.1161 0.7124 1 ]
ALEX_SCAN
agm003186147
CdAg2Au
data_[Cd4Ag8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5185] _cell_length_b [6.5185] _cell_length_c [6.5185] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CdAg2Au] _chemical_formula_sum '[Cd4 Ag8 Au4]' _cell_volume [276.9770] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.0000 0.0000 0.0000 1 Ag Ag1 4 0.0000 0.0000 0.5000 1 Ag Ag2 4 0.2500 0.2500 0.7500 1 Au Au3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004979904
BaU(MnS3)2
data_[Ba4U4Mn8S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 U 1.3800 1.7500 0.9913 Mn 1.5500 1.4000 0.6483 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [13.4511] _cell_length_b [12.2551] _cell_length_c [7.6807] _cell_angle_alpha [90.0000] _cell_angle_beta [114.7171] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [BaU(MnS3)2] _chemical_formula_sum '[Ba4 U4 Mn8 S24]' _cell_volume [1150.1173] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0915 0.2500 1 U U1 4 0.0000 0.2809 0.7500 1 Mn Mn2 8 0.1970 0.4305 0.1154 1 S S3 8 0.0894 0.2865 0.1133 1 S S4 8 0.1208 0.1197 0.7067 1 S S5 8 0.1498 0.4285 0.7816 1 ]
ALEX_PBE
agm001289957
GdDyGeRh
data_[Gd4Dy4Ge4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Dy 1.2200 1.7500 1.1310 Ge 2.0100 1.2500 0.7700 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0387] _cell_length_b [7.0387] _cell_length_c [7.0387] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [GdDyGeRh] _chemical_formula_sum '[Gd4 Dy4 Ge4 Rh4]' _cell_volume [348.7210] _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 Dy Dy1 4 0.2500 0.2500 0.7500 1 Ge Ge2 4 0.0000 0.0000 0.5000 1 Rh Rh3 4 0.0000 0.0000 0.0000 1 ]
OQMD
1278463
Ca2HfH6
data_[Ca8Hf4H24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Hf 1.3000 1.5500 0.8500 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.6009] _cell_length_b [7.6009] _cell_length_c [7.6009] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ca2HfH6] _chemical_formula_sum '[Ca8 Hf4 H24]' _cell_volume [439.1276] _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 0.2500 1 Hf Hf1 4 0.0000 0.0000 0.0000 1 H H2 24 0.0000 0.0000 0.2594 1 ]
OQMD
1562187
DyTm(GeAu)2
data_[Dy1Tm1Ge2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 Ge 2.0100 1.2500 0.7700 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.4637] _cell_length_b [4.4637] _cell_length_c [7.2565] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [DyTm(GeAu)2] _chemical_formula_sum '[Dy1 Tm1 Ge2 Au2]' _cell_volume [125.2139] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 1 0.0000 0.0000 0.0001 1 Tm Tm1 1 0.0000 0.0000 0.4994 1 Ge Ge2 1 0.3333 0.6667 0.2083 1 Ge Ge3 1 0.6667 0.3333 0.7053 1 Au Au4 1 0.3333 0.6667 0.7903 1 Au Au5 1 0.6667 0.3333 0.2980 1 ]
ALEX_SCAN
agm003188218
LiInAg2
data_[Li2In2Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.0802] _cell_length_b [4.0802] _cell_length_c [8.2312] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [LiInAg2] _chemical_formula_sum '[Li2 In2 Ag4]' _cell_volume [137.0338] _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 0.5000 0.7500 1 In In1 2 0.0000 0.0000 0.5000 1 Ag Ag2 2 0.0000 0.0000 0.0000 1 Ag Ag3 2 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm003443818
La4Ge2O
data_[La8Ge4O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.9629] _cell_length_b [7.0036] _cell_length_c [8.7216] _cell_angle_alpha [90.0000] _cell_angle_beta [108.2179] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [La4Ge2O] _chemical_formula_sum '[La8 Ge4 O2]' _cell_volume [403.9924] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0024 0.5007 0.2428 1 La La1 2 0.4183 0.2500 0.5880 1 La La2 2 0.4381 0.2500 0.1270 1 Ge Ge3 2 0.2193 0.7500 0.5514 1 Ge Ge4 2 0.2470 0.7500 0.0634 1 O O5 2 0.2356 0.2500 0.3080 1 ]
ALEX_PBE
agm002885933
Sc2InPb
data_[Sc8In4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 In 1.7800 1.5500 0.9400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.9699] _cell_length_b [7.9699] _cell_length_c [6.5072] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Sc2InPb] _chemical_formula_sum '[Sc8 In4 Pb4]' _cell_volume [413.3330] _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 8 0.2495 0.7500 0.1250 1 In In1 4 0.0000 0.0000 0.5000 1 Pb Pb2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001774633
TiOsS2N
data_[Ti1Os1S2N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Os 2.2000 1.3000 0.6730 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 [4.7525] _cell_length_b [4.7525] _cell_length_c [3.6457] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TiOsS2N] _chemical_formula_sum '[Ti1 Os1 S2 N1]' _cell_volume [82.3431] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.0000 0.0000 0.0000 1 Os Os1 1 0.5000 0.5000 0.5000 1 S S2 2 0.0000 0.5000 0.0000 1 N N3 1 0.0000 0.0000 0.5000 1 ]
OQMD
307636
KN
data_[K1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.2904] _cell_length_b [3.2904] _cell_length_c [3.2904] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [KN] _chemical_formula_sum '[K1 N1]' _cell_volume [35.6256] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.0000 1 N N1 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005696723
Hg3Pd3Se8
data_[Hg9Pd9Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.9094] _cell_length_b [7.9094] _cell_length_c [19.4502] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Hg3Pd3Se8] _chemical_formula_sum '[Hg9 Pd9 Se24]' _cell_volume [1053.7698] _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 [ Hg Hg0 6 0.0000 0.0000 0.3776 1 Hg Hg1 3 0.0000 0.0000 0.0000 1 Pd Pd2 9 0.0000 0.5000 0.5000 1 Se Se3 18 0.0343 0.5171 0.7651 1 Se Se4 6 0.0000 0.0000 0.2335 1 ]
ALEX_SCAN
agm003175414
CdSbRh2
data_[Cd1Sb1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Sb 2.0500 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.1738] _cell_length_b [3.3195] _cell_length_c [6.2432] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [CdSbRh2] _chemical_formula_sum '[Cd1 Sb1 Rh2]' _cell_volume [65.7740] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.5000 0.5000 0.5000 1 Sb Sb1 1 0.5000 0.5000 0.0000 1 Rh Rh2 2 0.0000 0.0000 0.2347 1 ]
ALEX_PBE
agm001352721
SrPmMgAg
data_[Sr4Pm4Mg4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pm 1.1300 1.8500 1.1100 Mg 1.3100 1.5000 0.8600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8140] _cell_length_b [7.8140] _cell_length_c [7.8140] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrPmMgAg] _chemical_formula_sum '[Sr4 Pm4 Mg4 Ag4]' _cell_volume [477.1037] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.0000 1 Pm Pm1 4 0.0000 0.0000 0.5000 1 Mg Mg2 4 0.2500 0.2500 0.7500 1 Ag Ag3 4 0.2500 0.2500 0.2500 1 ]
OQMD
387256
NpCr2Tc
data_[Np4Cr8Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Cr 1.6600 1.4000 0.9400 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.1518] _cell_length_b [6.1518] _cell_length_c [6.1518] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NpCr2Tc] _chemical_formula_sum '[Np4 Cr8 Tc4]' _cell_volume [232.8181] _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 [ Np Np0 4 0.0000 0.0000 0.5000 1 Cr Cr1 8 0.2500 0.2500 0.2500 1 Tc Tc2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005199060
CeSmPSe
data_[Ce3Sm3P3Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Sm 1.1700 1.8500 1.2290 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.1290] _cell_length_b [4.1290] _cell_length_c [20.5803] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [CeSmPSe] _chemical_formula_sum '[Ce3 Sm3 P3 Se3]' _cell_volume [303.8624] _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 [ Ce Ce0 3 0.0000 0.0000 0.9942 1 Sm Sm1 3 0.0000 0.0000 0.5058 1 P P2 3 0.0000 0.0000 0.2497 1 Se Se3 3 0.0000 0.0000 0.7502 1 ]
ALEX_PBE
agm002683007
CsLiH2
data_[Cs4Li4H8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Li 0.9800 1.4500 0.9000 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9833] _cell_length_b [6.9833] _cell_length_c [6.9833] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CsLiH2] _chemical_formula_sum '[Cs4 Li4 H8]' _cell_volume [340.5510] _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 0.5000 1 Li Li1 4 0.0000 0.0000 0.0000 1 H H2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004651477
Nd3Mg(PaN3)2
data_[Nd6Mg2Pa4N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Mg 1.3100 1.5000 0.8600 Pa 1.5000 1.8000 1.0400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.0734] _cell_length_b [10.5225] _cell_length_c [6.2090] _cell_angle_alpha [90.0000] _cell_angle_beta [108.9879] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd3Mg(PaN3)2] _chemical_formula_sum '[Nd6 Mg2 Pa4 N12]' _cell_volume [375.2086] _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 0.0000 0.1640 0.5000 1 Nd Nd1 2 0.0000 0.5000 0.5000 1 Mg Mg2 2 0.0000 0.0000 0.0000 1 Pa Pa3 4 0.0000 0.3331 0.0000 1 N N4 8 0.2460 0.1731 0.2184 1 N N5 4 0.2269 0.5000 0.2176 1 ]
ALEX_PBE
agm004533261
La2Ga3BiAu4
data_[La2Ga3Bi1Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ga 1.8100 1.3000 0.7600 Bi 2.0200 1.6000 1.0350 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.5217] _cell_length_b [4.5217] _cell_length_c [11.2766] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [La2Ga3BiAu4] _chemical_formula_sum '[La2 Ga3 Bi1 Au4]' _cell_volume [230.5621] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.2281 1 Ga Ga1 2 0.0000 0.5000 0.8799 1 Ga Ga2 1 0.5000 0.5000 0.5000 1 Bi Bi3 1 0.0000 0.0000 0.5000 1 Au Au4 2 0.0000 0.5000 0.6576 1 Au Au5 1 0.0000 0.0000 0.0000 1 Au Au6 1 0.5000 0.5000 0.0000 1 ]
QE_TB
JQE-811124
GeTe
data_[Ge8Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [6.4803] _cell_length_b [6.4803] _cell_length_c [6.4803] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [GeTe] _chemical_formula_sum '[Ge8 Te8]' _cell_volume [272.1336] _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 [ Ge Ge0 8 0.0000 0.0000 0.5000 1 Te Te1 8 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003397530
Ac2Te2F
data_[Ac8Te8F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Te 2.1000 1.4000 1.2933 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.8433] _cell_length_b [6.6374] _cell_length_c [9.4450] _cell_angle_alpha [90.0000] _cell_angle_beta [127.8720] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac2Te2F] _chemical_formula_sum '[Ac8 Te8 F4]' _cell_volume [685.0601] _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 0.0788 0.5000 0.3473 1 Ac Ac1 4 0.1749 0.0000 0.0681 1 Te Te2 4 0.0994 0.0000 0.3485 1 Te Te3 4 0.1769 0.5000 0.0960 1 F F4 4 0.1133 0.5000 0.6466 1 ]
ALEX_PBE
agm003499401
Ag(AsO3)2
data_[Ag4As8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.2213] _cell_length_b [9.5293] _cell_length_c [5.4277] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5395] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Ag(AsO3)2] _chemical_formula_sum '[Ag4 As8 O24]' _cell_volume [546.9623] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 4 0.0000 0.1226 0.7500 1 As As1 8 0.2243 0.4064 0.7439 1 O O2 8 0.1147 0.0714 0.1493 1 O O3 8 0.1531 0.4948 0.9515 1 O O4 8 0.1677 0.2428 0.6968 1 ]
ALEX_PBE
agm002580971
CaRhS3
data_[Ca1Rh1S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Rh 2.2800 1.3500 0.7450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7063] _cell_length_b [4.7063] _cell_length_c [4.7063] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CaRhS3] _chemical_formula_sum '[Ca1 Rh1 S3]' _cell_volume [104.2410] _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 0.5000 0.5000 0.5000 1 Rh Rh1 1 0.0000 0.0000 0.0000 1 S S2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004302567
MnTcSe2
data_[Mn2Tc2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Tc 1.9000 1.3500 0.7417 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.2974] _cell_length_b [3.3603] _cell_length_c [12.4764] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [MnTcSe2] _chemical_formula_sum '[Mn2 Tc2 Se4]' _cell_volume [138.2441] _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 0.5000 0.2878 1 Tc Tc1 2 0.0000 0.0000 0.5461 1 Se Se2 2 0.0000 0.0000 0.9590 1 Se Se3 2 0.0000 0.5000 0.7071 1 ]
ALEX_PBE
agm005973510
Th(Mg2Pt)2
data_[Th2Mg8Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Mg 1.3100 1.5000 0.8600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [8.6482] _cell_length_b [8.6482] _cell_length_c [3.9870] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [Th(Mg2Pt)2] _chemical_formula_sum '[Th2 Mg8 Pt4]' _cell_volume [298.1953] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 2 0.0000 0.0000 0.5000 1 Mg Mg1 8 0.0982 0.3368 0.0000 1 Pt Pt2 4 0.1786 0.8214 0.0000 1 ]
ALEX_PBE
agm001815841
EuTm2Mn
data_[Eu1Tm2Mn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Tm 1.2500 1.7500 1.0950 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4892] _cell_length_b [3.4892] _cell_length_c [9.1152] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [EuTm2Mn] _chemical_formula_sum '[Eu1 Tm2 Mn1]' _cell_volume [110.9718] _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 [ Eu Eu0 1 0.0000 0.0000 0.5000 1 Tm Tm1 2 0.5000 0.5000 0.1819 1 Mn Mn2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006128635
Sc12Cu6Sn
data_[Sc24Cu12Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Im-3] _cell_length_a [9.1889] _cell_length_b [9.1889] _cell_length_c [9.1889] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [204] _chemical_formula_structural [Sc12Cu6Sn] _chemical_formula_sum '[Sc24 Cu12 Sn2]' _cell_volume [775.8678] _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 24 0.0000 0.1905 0.2929 1 Cu Cu1 12 0.0000 0.3704 0.5000 1 Sn Sn2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004476525
Cs2HfHgI6
data_[Cs8Hf4Hg4I24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Hf 1.3000 1.5500 0.8500 Hg 2.0000 1.5000 1.2450 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [12.7856] _cell_length_b [12.7856] _cell_length_c [12.7856] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cs2HfHgI6] _chemical_formula_sum '[Cs8 Hf4 Hg4 I24]' _cell_volume [2090.0663] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 8 0.2500 0.2500 0.2500 1 Hf Hf1 4 0.0000 0.0000 0.5000 1 Hg Hg2 4 0.0000 0.0000 0.0000 1 I I3 24 0.0000 0.0000 0.2763 1 ]
ALEX_PBE
agm005454913
SiSe
data_[Si3Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.1093] _cell_length_b [5.1093] _cell_length_c [5.1093] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SiSe] _chemical_formula_sum '[Si3 Se3]' _cell_volume [133.3800] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 3 0.0000 0.0000 0.5000 1 Se Se1 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm001567577
RePbW2N
data_[Re1Pb1W2N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Pb 2.3300 1.8000 1.1225 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7779] _cell_length_b [4.7779] _cell_length_c [5.2420] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RePbW2N] _chemical_formula_sum '[Re1 Pb1 W2 N1]' _cell_volume [119.6684] _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 [ Re Re0 1 0.0000 0.0000 0.0000 1 Pb Pb1 1 0.0000 0.0000 0.5000 1 W W2 2 0.0000 0.5000 0.0000 1 N N3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005747031
NbFeF6
data_[Nb2Fe2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.2594] _cell_length_b [5.2594] _cell_length_c [9.7764] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [NbFeF6] _chemical_formula_sum '[Nb2 Fe2 F12]' _cell_volume [234.1936] _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 2 0.0000 0.0000 0.0000 1 Fe Fe1 2 0.3333 0.6667 0.7500 1 F F2 12 0.0366 0.3246 0.6231 1 ]
ALEX_PBE
agm001839801
CaTlPd
data_[Ca2Tl2Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tl 1.6200 1.9000 1.3325 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.2654] _cell_length_b [3.2654] _cell_length_c [15.3921] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [CaTlPd] _chemical_formula_sum '[Ca2 Tl2 Pd2]' _cell_volume [164.1205] _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 0.1198 1 Tl Tl1 2 0.0000 0.0000 0.7778 1 Pd Pd2 2 0.0000 0.0000 0.9525 1 ]
ALEX_PBE
agm006122933
Th6RhSe5
data_[Th12Rh2Se10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Rh 2.2800 1.3500 0.7450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.3313] _cell_length_b [12.6390] _cell_length_c [7.2905] _cell_angle_alpha [90.0000] _cell_angle_beta [109.7261] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Th6RhSe5] _chemical_formula_sum '[Th12 Rh2 Se10]' _cell_volume [635.9012] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 8 0.2409 0.1597 0.2399 1 Th Th1 4 0.2407 0.0000 0.7490 1 Rh Rh2 2 0.0000 0.0000 0.0000 1 Se Se3 4 0.0000 0.1737 0.5000 1 Se Se4 4 0.0000 0.3347 0.0000 1 Se Se5 2 0.0000 0.5000 0.5000 1 ]
ALEX_SCAN
agm003929703
Al2AgAu
data_[Al2Ag1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ag 1.9300 1.6000 1.0867 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3724] _cell_length_b [3.3724] _cell_length_c [5.6704] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Al2AgAu] _chemical_formula_sum '[Al2 Ag1 Au1]' _cell_volume [64.4913] _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 2 0.0000 0.0000 0.2460 1 Ag Ag1 1 0.5000 0.5000 0.5000 1 Au Au2 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm003754319
CeTh4Rh
data_[Ce2Th8Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Th 1.3000 1.8000 1.0800 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P222] _cell_length_a [6.9709] _cell_length_b [7.0255] _cell_length_c [7.0275] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [16] _chemical_formula_structural [CeTh4Rh] _chemical_formula_sum '[Ce2 Th8 Rh2]' _cell_volume [344.1660] _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 [ Ce Ce0 1 0.0000 0.0000 0.0000 1 Ce Ce1 1 0.5000 0.5000 0.0000 1 Th Th2 4 0.2043 0.3427 0.3100 1 Th Th3 4 0.3130 0.1533 0.7423 1 Rh Rh4 1 0.0000 0.0000 0.5000 1 Rh Rh5 1 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005289880
Sm2In8Co
data_[Sm2In8Co1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 In 1.7800 1.5500 0.9400 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6259] _cell_length_b [4.6259] _cell_length_c [12.2839] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sm2In8Co] _chemical_formula_sum '[Sm2 In8 Co1]' _cell_volume [262.8586] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.0000 0.3060 1 In In1 4 0.0000 0.5000 0.1173 1 In In2 2 0.0000 0.5000 0.5000 1 In In3 2 0.5000 0.5000 0.3081 1 Co Co4 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003523313
Li(SiI4)2
data_[Li2Si4I16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Si 1.9000 1.1000 0.5400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.3887] _cell_length_b [11.7246] _cell_length_c [7.0415] _cell_angle_alpha [90.0000] _cell_angle_beta [96.6379] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li(SiI4)2] _chemical_formula_sum '[Li2 Si4 I16]' _cell_volume [1097.9423] _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 Si Si1 4 0.2034 0.0000 0.6918 1 I I2 8 0.1052 0.1708 0.7980 1 I I3 4 0.1182 0.5000 0.1420 1 I I4 4 0.2043 0.0000 0.3340 1 ]
OQMD
895530
PuSbPb
data_[Pu4Sb4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Sb 2.0500 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3559] _cell_length_b [7.3559] _cell_length_c [7.3559] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PuSbPb] _chemical_formula_sum '[Pu4 Sb4 Pb4]' _cell_volume [398.0217] _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 0.2500 0.2500 0.2500 1 Sb Sb1 4 0.0000 0.0000 0.0000 1 Pb Pb2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005043246
PmMnGaPt3
data_[Pm4Mn4Ga4Pt12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Mn 1.5500 1.4000 0.6483 Ga 1.8100 1.3000 0.7600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.7415] _cell_length_b [12.1554] _cell_length_c [5.6453] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [PmMnGaPt3] _chemical_formula_sum '[Pm4 Mn4 Ga4 Pt12]' _cell_volume [462.6124] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.2996 0.7500 1 Mn Mn1 4 0.0000 0.0571 0.7500 1 Ga Ga2 4 0.0000 0.3619 0.2500 1 Pt Pt3 8 0.2067 0.5000 0.0000 1 Pt Pt4 4 0.0000 0.1592 0.2500 1 ]
ALEX_PBE
agm004322934
Sr2RuW
data_[Sr4Ru2W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ru 2.2000 1.3000 0.6610 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0966] _cell_length_b [4.0966] _cell_length_c [10.5281] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sr2RuW] _chemical_formula_sum '[Sr4 Ru2 W2]' _cell_volume [176.6813] _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 0.0000 0.5000 0.2500 1 Ru Ru1 2 0.0000 0.0000 0.0000 1 W W2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm006080699
Ho6HgS4
data_[Ho24Hg4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Hg 2.0000 1.5000 1.2450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.9159] _cell_length_b [12.9276] _cell_length_c [19.9660] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Ho6HgS4] _chemical_formula_sum '[Ho24 Hg4 S16]' _cell_volume [1010.7397] _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 8 0.0000 0.2711 0.5842 1 Ho Ho1 8 0.0000 0.4596 0.1599 1 Ho Ho2 4 0.0000 0.0000 0.0000 1 Ho Ho3 4 0.0000 0.1612 0.2500 1 Hg Hg4 4 0.0000 0.1600 0.7500 1 S S5 8 0.0000 0.0938 0.1217 1 S S6 8 0.0000 0.3627 0.0394 1 ]
OQMD
1633874
CsTmTeS
data_[Cs2Tm2Te2S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tm 1.2500 1.7500 1.0950 Te 2.1000 1.4000 1.2933 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [4.2515] _cell_length_b [4.2515] _cell_length_c [17.0088] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [CsTmTeS] _chemical_formula_sum '[Cs2 Tm2 Te2 S2]' _cell_volume [266.2464] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.3333 0.6667 0.7587 1 Tm Tm1 2 0.0000 0.0000 0.4876 1 Te Te2 2 0.3333 0.6667 0.0941 1 S S3 2 0.3333 0.6667 0.4097 1 ]
ALEX_SCAN
agm002160416
MgCr2In
data_[Mg4Cr8In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cr 1.6600 1.4000 0.9400 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4783] _cell_length_b [6.4783] _cell_length_c [6.4783] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [MgCr2In] _chemical_formula_sum '[Mg4 Cr8 In4]' _cell_volume [271.8783] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.5000 1 Cr Cr1 8 0.2500 0.2500 0.2500 1 In In2 4 0.0000 0.0000 0.0000 1 ]
QE_TB
JQE-742260
TiRh
data_[Ti2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [2.7940] _cell_length_b [4.5987] _cell_length_c [4.8679] _cell_angle_alpha [93.5124] _cell_angle_beta [103.4631] _cell_angle_gamma [102.4317] _symmetry_Int_Tables_number [1] _chemical_formula_structural [TiRh] _chemical_formula_sum '[Ti2 Rh2]' _cell_volume [58.9918] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.6231 0.4049 0.7473 1 Ti Ti1 1 0.7539 0.8778 0.3801 1 Rh Rh2 1 0.0757 0.9399 0.9074 1 Rh Rh3 1 0.9868 0.4060 0.2764 1 ]
ALEX_PBE
agm001357100
LiPrTmNi
data_[Li4Pr4Tm4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pr 1.1300 1.8500 1.0600 Tm 1.2500 1.7500 1.0950 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0603] _cell_length_b [7.0603] _cell_length_c [7.0603] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiPrTmNi] _chemical_formula_sum '[Li4 Pr4 Tm4 Ni4]' _cell_volume [351.9360] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 Pr Pr1 4 0.2500 0.2500 0.7500 1 Tm Tm2 4 0.2500 0.2500 0.2500 1 Ni Ni3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004537812
Ce2InAs3Rh4
data_[Ce2In1As3Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 In 1.7800 1.5500 0.9400 As 2.1800 1.1500 0.6600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.0978] _cell_length_b [4.0978] _cell_length_c [11.2222] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ce2InAs3Rh4] _chemical_formula_sum '[Ce2 In1 As3 Rh4]' _cell_volume [188.4446] _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 2 0.0000 0.5000 0.2607 1 In In1 1 0.5000 0.5000 0.0000 1 As As2 2 0.0000 0.5000 0.6281 1 As As3 1 0.0000 0.0000 0.0000 1 Rh Rh4 2 0.0000 0.5000 0.8414 1 Rh Rh5 1 0.0000 0.0000 0.5000 1 Rh Rh6 1 0.5000 0.5000 0.5000 1 ]
OQMD
1281061
Hf5AlPb3
data_[Hf10Al2Pb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Al 1.6100 1.2500 0.6750 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [8.7829] _cell_length_b [8.7829] _cell_length_c [5.8822] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [Hf5AlPb3] _chemical_formula_sum '[Hf10 Al2 Pb6]' _cell_volume [392.9580] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 6 0.0000 0.2684 0.2500 1 Hf Hf1 4 0.3333 0.6667 0.5000 1 Al Al2 2 0.0000 0.0000 0.0000 1 Pb Pb3 6 0.0000 0.3865 0.7500 1 ]
ALEX_PBE
agm004507245
Dy2Be3GePt4
data_[Dy2Be3Ge1Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Be 1.5700 1.0500 0.5900 Ge 2.0100 1.2500 0.7700 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.0886] _cell_length_b [4.0886] _cell_length_c [9.6449] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Dy2Be3GePt4] _chemical_formula_sum '[Dy2 Be3 Ge1 Pt4]' _cell_volume [161.2341] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.0000 0.5000 0.7546 1 Be Be1 2 0.0000 0.5000 0.1193 1 Be Be2 1 0.0000 0.0000 0.5000 1 Ge Ge3 1 0.5000 0.5000 0.5000 1 Pt Pt4 2 0.0000 0.5000 0.3567 1 Pt Pt5 1 0.0000 0.0000 0.0000 1 Pt Pt6 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm001847070
YPaSb
data_[Y2Pa2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Pa 1.5000 1.8000 1.0400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.8953] _cell_length_b [3.8953] _cell_length_c [11.0307] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [YPaSb] _chemical_formula_sum '[Y2 Pa2 Sb2]' _cell_volume [167.3770] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.0000 0.2658 1 Pa Pa1 2 0.0000 0.0000 0.9647 1 Sb Sb2 2 0.0000 0.0000 0.6195 1 ]
ALEX_PBE
agm001478966
Li2CdCoS
data_[Li2Cd1Co1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cd 1.6900 1.5500 1.0900 Co 1.8800 1.3500 0.7683 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8289] _cell_length_b [4.8289] _cell_length_c [4.7682] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Li2CdCoS] _chemical_formula_sum '[Li2 Cd1 Co1 S1]' _cell_volume [111.1884] _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 Cd Cd1 1 0.5000 0.5000 0.0000 1 Co Co2 1 0.5000 0.5000 0.5000 1 S S3 1 0.0000 0.0000 0.5000 1 ]