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8.78k
ALEX_PBE
agm005604076
Pm2Dy5Ho3
data_[Pm8Dy20Ho12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.6108] _cell_length_b [15.9014] _cell_length_c [9.3894] _cell_angle_alpha [90.0000] _cell_angle_beta [124.0779] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Pm2Dy5Ho3] _chemical_formula_sum '[Pm8 Dy20 Ho12]' _cell_volume [1312.1914] _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 8 0.1400 0.3722 0.5460 1 Dy Dy1 8 0.2296 0.1202 0.7143 1 Dy Dy2 4 0.0000 0.0282 0.2500 1 Dy Dy3 4 0.0000 0.2687 0.7500 1 Dy Dy4 4 0.0000 0.4781 0.7500 1 Ho Ho5 8 0.1585 0.1212 0.0487 1 Ho Ho6 4 0.0000 0.2251 0.2500 1 ]
OQMD
1753690
Rb3Na(BeCl4)2
data_[Rb3Na1Be2Cl8] 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 Be 1.5700 1.0500 0.5900 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [7.0011] _cell_length_b [7.0011] _cell_length_c [8.9464] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Rb3Na(BeCl4)2] _chemical_formula_sum '[Rb3 Na1 Be2 Cl8]' _cell_volume [379.7631] _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 2 0.3333 0.6667 0.8539 1 Rb Rb1 1 0.0000 0.0000 0.5000 1 Na Na2 1 0.0000 0.0000 0.0000 1 Be Be3 2 0.3333 0.6667 0.2786 1 Cl Cl4 6 0.1766 0.3532 0.1920 1 Cl Cl5 2 0.3333 0.6667 0.4982 1 ]
ALEX_PBE
agm004921218
SrPm(PaN2)4
data_[Sr3Pm3Pa12N24] 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 Pa 1.5000 1.8000 1.0400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [7.0943] _cell_length_b [7.0943] _cell_length_c [17.1824] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [SrPm(PaN2)4] _chemical_formula_sum '[Sr3 Pm3 Pa12 N24]' _cell_volume [748.9165] _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 0.6213 1 Pm Pm1 3 0.0000 0.0000 0.9993 1 Pa Pa2 9 0.0063 0.5031 0.5010 1 Pa Pa3 3 0.0000 0.0000 0.3800 1 N N4 9 0.0130 0.5065 0.7591 1 N N5 9 0.1930 0.3859 0.5681 1 N N6 3 0.0000 0.0000 0.2422 1 N N7 3 0.0000 0.0000 0.7726 1 ]
ALEX_SCAN
agm002140101
Pr4CI5
data_[Pr8C2I10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 C 2.5500 0.7000 0.3000 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.8838] _cell_length_b [4.0400] _cell_length_c [8.7797] _cell_angle_alpha [90.0000] _cell_angle_beta [103.1639] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr4CI5] _chemical_formula_sum '[Pr8 C2 I10]' _cell_volume [652.2122] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0008 0.0000 0.8024 1 Pr Pr1 4 0.1388 0.5000 0.0693 1 C C2 2 0.0000 0.5000 0.0000 1 I I3 4 0.1678 0.0000 0.3511 1 I I4 4 0.1720 0.0000 0.8143 1 I I5 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004469462
RbAl
data_[Rb6Al6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [10.2442] _cell_length_b [10.2442] _cell_length_c [10.2442] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [RbAl] _chemical_formula_sum '[Rb6 Al6]' _cell_volume [1075.0636] _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 [ Rb Rb0 6 0.0000 0.2500 0.5000 1 Al Al1 6 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm004957926
Y2ErNpS6
data_[Y6Er3Np3S18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 Np 1.3600 1.7500 1.0000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [6.9257] _cell_length_b [6.9257] _cell_length_c [18.6235] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [Y2ErNpS6] _chemical_formula_sum '[Y6 Er3 Np3 S18]' _cell_volume [773.6039] _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 0.0147 1 Y Y1 3 0.0000 0.0000 0.5172 1 Er Er2 3 0.0000 0.0000 0.3170 1 Np Np3 3 0.0000 0.0000 0.8151 1 S S4 9 0.0031 0.3051 0.9167 1 S S5 9 0.0387 0.6722 0.0824 1 ]
ALEX_PBE
agm005026011
TlNiRhS3
data_[Tl2Ni2Rh2S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ni 1.9100 1.3500 0.7400 Rh 2.2800 1.3500 0.7450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.0194] _cell_length_b [3.6106] _cell_length_c [9.2288] _cell_angle_alpha [90.0000] _cell_angle_beta [114.4478] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [TlNiRhS3] _chemical_formula_sum '[Tl2 Ni2 Rh2 S6]' _cell_volume [243.2596] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.2585 0.2500 0.2330 1 Ni Ni1 2 0.4121 0.2500 0.8868 1 Rh Rh2 2 0.1830 0.7500 0.6551 1 S S3 2 0.0264 0.7500 0.3721 1 S S4 2 0.2920 0.7500 0.9480 1 S S5 2 0.3819 0.2500 0.6402 1 ]
ALEX_PBE
agm003430634
Bi2I3Cl
data_[Bi8I12Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 I 2.6600 1.4000 1.2733 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [31.6255] _cell_length_b [4.2983] _cell_length_c [9.2909] _cell_angle_alpha [90.0000] _cell_angle_beta [101.9245] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Bi2I3Cl] _chemical_formula_sum '[Bi8 I12 Cl4]' _cell_volume [1235.7187] _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 [ Bi Bi0 4 0.0658 0.0000 0.6830 1 Bi Bi1 4 0.2152 0.5000 0.9781 1 I I2 4 0.0306 0.0000 0.3330 1 I I3 4 0.0709 0.5000 0.9334 1 I I4 4 0.2153 0.5000 0.2862 1 Cl Cl5 4 0.1131 0.5000 0.5948 1 ]
ALEX_PBE
agm004773643
SrCr(AgO2)2
data_[Sr2Cr2Ag4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cr 1.6600 1.4000 0.9400 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [5.3050] _cell_length_b [5.3050] _cell_length_c [9.4156] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [SrCr(AgO2)2] _chemical_formula_sum '[Sr2 Cr2 Ag4 O8]' _cell_volume [264.9804] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.5000 1 Cr Cr1 2 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.0000 0.5000 0.2500 1 O O3 8 0.2020 0.2020 0.8924 1 ]
ALEX_PBE
agm001924199
AcSiGe2
data_[Ac3Si3Ge6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Si 1.9000 1.1000 0.5400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.5423] _cell_length_b [4.5423] _cell_length_c [15.9124] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [AcSiGe2] _chemical_formula_sum '[Ac3 Si3 Ge6]' _cell_volume [284.3231] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 3 -0.0000 -0.0000 0.5000 1 Si Si1 3 0.0000 0.0000 0.0000 1 Ge Ge2 6 0.0000 0.0000 0.2918 1 ]
ALEX_PBE
agm002812106
CaZr2Ni
data_[Ca4Zr8Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zr 1.3300 1.5500 0.8600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.3075] _cell_length_b [5.3075] _cell_length_c [17.1911] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [CaZr2Ni] _chemical_formula_sum '[Ca4 Zr8 Ni4]' _cell_volume [484.2615] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.5000 1 Zr Zr1 8 0.0105 0.2500 0.1250 1 Ni Ni2 4 0.0000 0.0000 0.0000 1 ]
MP
mp-867260
CdAgPd2
data_[Cd4Ag4Pd8] 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 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4987] _cell_length_b [6.4987] _cell_length_c [6.4987] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CdAgPd2] _chemical_formula_sum '[Cd4 Ag4 Pd8]' _cell_volume [274.4633] _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 Pd Pd2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005564117
Cd2In5Hg2
data_[Cd8In20Hg8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Ima2] _cell_length_a [21.4231] _cell_length_b [7.8363] _cell_length_c [5.7144] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [46] _chemical_formula_structural [Cd2In5Hg2] _chemical_formula_sum '[Cd8 In20 Hg8]' _cell_volume [959.3193] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 8 0.0439 0.1481 0.3426 1 In In1 8 0.1126 0.6648 0.0229 1 In In2 8 0.1553 0.1166 0.9856 1 In In3 4 0.2500 0.6704 0.3493 1 Hg Hg4 4 0.0000 0.0000 0.8629 1 Hg Hg5 4 0.2500 0.0842 0.4215 1 ]
ALEX_SCAN
agm003196765
LaCl2
data_[La4Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.1781] _cell_length_b [3.6320] _cell_length_c [6.4438] _cell_angle_alpha [90.0000] _cell_angle_beta [110.6892] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LaCl2] _chemical_formula_sum '[La4 Cl8]' _cell_volume [310.4187] _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 0.1314 0.5000 0.5555 1 Cl Cl1 4 0.0183 0.0000 0.7516 1 Cl Cl2 4 0.2107 0.5000 0.2042 1 ]
ALEX_PBE
agm005104407
CsTlO2
data_[Cs3Tl3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tl 1.6200 1.9000 1.3325 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.5865] _cell_length_b [3.5865] _cell_length_c [20.6493] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [CsTlO2] _chemical_formula_sum '[Cs3 Tl3 O6]' _cell_volume [230.0205] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 3 0.0000 0.0000 0.4968 1 Tl Tl1 3 0.0000 0.0000 0.6674 1 O O2 3 0.0000 0.0000 0.0589 1 O O3 3 0.0000 0.0000 0.2769 1 ]
ALEX_SCAN
agm003913865
TcTe2Rh
data_[Tc2Te4Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Te 2.1000 1.4000 1.2933 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.8986] _cell_length_b [3.8986] _cell_length_c [9.4699] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [TcTe2Rh] _chemical_formula_sum '[Tc2 Te4 Rh2]' _cell_volume [143.9355] _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 [ Tc Tc0 2 0.0000 0.5000 0.7500 1 Te Te1 2 0.0000 0.0000 0.0000 1 Te Te2 2 0.0000 0.5000 0.2500 1 Rh Rh3 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005500003
BaMo3
data_[Ba2Mo6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [5.4105] _cell_length_b [5.4105] _cell_length_c [5.4105] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [BaMo3] _chemical_formula_sum '[Ba2 Mo6]' _cell_volume [158.3842] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.0000 1 Mo Mo1 6 0.0000 0.2500 0.5000 1 ]
ALEX_PBE
agm006126473
Cs4RbTl5
data_[Cs8Rb2Tl10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Rb 0.8200 2.3500 1.6600 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [10.7567] _cell_length_b [12.7313] _cell_length_c [7.2345] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [Cs4RbTl5] _chemical_formula_sum '[Cs8 Rb2 Tl10]' _cell_volume [990.7456] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.2638 0.3651 1 Cs Cs1 4 0.2230 0.0000 0.4281 1 Rb Rb2 2 0.0000 0.5000 0.9749 1 Tl Tl3 8 0.1537 0.2060 0.8543 1 Tl Tl4 2 0.0000 0.0000 0.9870 1 ]
OQMD
1390770
Zn2AsPO7
data_[Zn4As2P2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [6.4647] _cell_length_b [8.4661] _cell_length_c [4.6825] _cell_angle_alpha [90.0000] _cell_angle_beta [103.2252] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Zn2AsPO7] _chemical_formula_sum '[Zn4 As2 P2 O14]' _cell_volume [249.4804] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.0150 0.1956 0.6818 1 As As1 2 0.2704 0.0000 0.2818 1 P P2 2 0.2318 0.5000 0.0968 1 O O3 4 0.2325 0.3494 0.9145 1 O O4 4 0.2722 0.1730 0.4697 1 O O5 2 0.0396 0.5000 0.2492 1 O O6 2 0.1357 0.0000 0.9250 1 O O7 2 0.4238 0.5000 0.3686 1 ]
ALEX_PBE
agm001118598
CsSn2Pt
data_[Cs1Sn2Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sn 1.9600 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5411] _cell_length_b [3.5411] _cell_length_c [9.0099] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsSn2Pt] _chemical_formula_sum '[Cs1 Sn2 Pt1]' _cell_volume [112.9799] _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 0.5000 0.5000 0.5000 1 Sn Sn1 2 0.0000 0.0000 0.1681 1 Pt Pt2 1 0.5000 0.5000 0.0000 1 ]
QE_TB
JQE-496800
Hf3Cu
data_[Hf3Cu1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [3.0759] _cell_length_b [4.7893] _cell_length_c [5.1986] _cell_angle_alpha [90.0351] _cell_angle_beta [90.8592] _cell_angle_gamma [90.8008] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Hf3Cu] _chemical_formula_sum '[Hf3 Cu1]' _cell_volume [76.5668] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.1436 0.9908 0.9551 1 Hf Hf1 1 0.6384 0.4866 0.8095 1 Hf Hf2 1 0.6536 0.9761 0.4391 1 Cu Cu3 1 0.1222 0.4759 0.3165 1 ]
ALEX_PBE
agm004653088
Nd6Sm2Tm3In
data_[Nd12Sm4Tm6In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Tm 1.2500 1.7500 1.0950 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.1923] _cell_length_b [10.7456] _cell_length_c [11.8434] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0824] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd6Sm2Tm3In] _chemical_formula_sum '[Nd12 Sm4 Tm6 In2]' _cell_volume [775.8911] _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 8 0.2470 0.1632 0.2516 1 Nd Nd1 4 0.2423 0.0000 0.7477 1 Sm Sm2 4 0.0000 0.3334 0.0000 1 Tm Tm3 4 0.0000 0.1672 0.5000 1 Tm Tm4 2 0.0000 0.5000 0.5000 1 In In5 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001364571
PaVGaOs
data_[Pa4V4Ga4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 V 1.6300 1.3500 0.7775 Ga 1.8100 1.3000 0.7600 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5538] _cell_length_b [6.5538] _cell_length_c [6.5538] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PaVGaOs] _chemical_formula_sum '[Pa4 V4 Ga4 Os4]' _cell_volume [281.4987] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 4 0.2500 0.2500 0.2500 1 V V1 4 0.0000 0.0000 0.5000 1 Ga Ga2 4 0.2500 0.2500 0.7500 1 Os Os3 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002537613
K3GeN
data_[K3Ge1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [6.3957] _cell_length_b [6.3957] _cell_length_c [6.3957] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [K3GeN] _chemical_formula_sum '[K3 Ge1 N1]' _cell_volume [261.6111] _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 3 0.0000 0.0000 0.5000 1 Ge Ge1 1 0.0000 0.0000 0.0000 1 N N2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003845792
PPt2Au
data_[P2Pt4Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Pt 2.2800 1.3500 0.8050 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.2635] _cell_length_b [4.4793] _cell_length_c [8.8050] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [PPt2Au] _chemical_formula_sum '[P2 Pt4 Au2]' _cell_volume [128.7136] _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 [ P P0 2 0.0000 0.5000 0.0000 1 Pt Pt1 4 0.0000 0.0000 0.3013 1 Au Au2 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm002812431
CaScIr2
data_[Ca4Sc4Ir8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sc 1.3600 1.6000 0.8850 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.8493] _cell_length_b [4.8493] _cell_length_c [17.4236] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [CaScIr2] _chemical_formula_sum '[Ca4 Sc4 Ir8]' _cell_volume [409.7269] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.5000 1 Sc Sc1 4 0.0000 0.0000 0.0000 1 Ir Ir2 8 0.0766 0.2500 0.1250 1 ]
ALEX_PBE
agm005569129
Li7(MgZn)2
data_[Li14Mg4Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.3916] _cell_length_b [9.8939] _cell_length_c [8.4699] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Li7(MgZn)2] _chemical_formula_sum '[Li14 Mg4 Zn4]' _cell_volume [451.8158] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.2500 0.2500 0.1682 1 Li Li1 4 0.0000 0.0000 0.2614 1 Li Li2 2 0.0000 0.5000 0.5000 1 Mg Mg3 4 0.0000 0.1925 0.5000 1 Zn Zn4 4 0.2393 0.5000 0.0000 1 ]
OQMD
1537787
Ga4Te2S
data_[Ga8Te4S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Te 2.1000 1.4000 1.2933 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [8.0513] _cell_length_b [12.6773] _cell_length_c [4.0048] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ga4Te2S] _chemical_formula_sum '[Ga8 Te4 S2]' _cell_volume [408.7697] _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 0.0000 0.2092 0.0000 1 Ga Ga1 4 0.2384 0.0000 0.5000 1 Te Te2 4 0.2500 0.2500 0.5000 1 S S3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005406038
NpMn6
data_[Np2Mn12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [6.0613] _cell_length_b [6.0613] _cell_length_c [6.0613] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [NpMn6] _chemical_formula_sum '[Np2 Mn12]' _cell_volume [222.6886] _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 [ Np Np0 2 0.0000 0.0000 0.0000 1 Mn Mn1 12 0.0000 0.2500 0.5000 1 ]
ALEX_PBE
agm005113223
Tc2HRh
data_[Tc6H3Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 H 2.2000 0.2500 0.0000 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.7969] _cell_length_b [2.7969] _cell_length_c [19.9816] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Tc2HRh] _chemical_formula_sum '[Tc6 H3 Rh3]' _cell_volume [135.3677] _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 [ Tc Tc0 3 0.0000 0.0000 0.7225 1 Tc Tc1 3 0.0000 0.0000 0.9426 1 H H2 3 0.0000 0.0000 0.3330 1 Rh Rh3 3 0.0000 0.0000 0.5019 1 ]
ALEX_PBE
agm005872390
ZnInPt4
data_[Zn2In2Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.4362] _cell_length_b [3.7593] _cell_length_c [5.7289] _cell_angle_alpha [90.0000] _cell_angle_beta [107.0408] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [ZnInPt4] _chemical_formula_sum '[Zn2 In2 Pt8]' _cell_volume [194.3034] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.0000 0.0000 0.0000 1 In In1 2 0.0000 0.0000 0.5000 1 Pt Pt2 4 0.1601 0.5000 0.8385 1 Pt Pt3 4 0.1613 0.5000 0.3238 1 ]
OQMD
439953
RbU2Pa
data_[Rb4U8Pa4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 U 1.3800 1.7500 0.9913 Pa 1.5000 1.8000 1.0400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.6817] _cell_length_b [7.6817] _cell_length_c [7.6817] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [RbU2Pa] _chemical_formula_sum '[Rb4 U8 Pa4]' _cell_volume [453.2928] _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 0.0000 0.0000 1 U U1 8 0.2500 0.2500 0.2500 1 Pa Pa2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004514926
Ca2Be3Si4Pt
data_[Ca2Be3Si4Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Be 1.5700 1.0500 0.5900 Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [3.9209] _cell_length_b [3.9209] _cell_length_c [10.0800] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ca2Be3Si4Pt] _chemical_formula_sum '[Ca2 Be3 Si4 Pt1]' _cell_volume [154.9680] _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 2 0.0000 0.5000 0.7564 1 Be Be1 2 0.0000 0.5000 0.1308 1 Be Be2 1 0.0000 0.0000 0.5000 1 Si Si3 2 0.0000 0.5000 0.3591 1 Si Si4 1 0.0000 0.0000 0.0000 1 Si Si5 1 0.5000 0.5000 0.0000 1 Pt Pt6 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm002517658
Ca3MgZn
data_[Ca3Mg1Zn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.7246] _cell_length_b [5.7246] _cell_length_c [5.7246] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Ca3MgZn] _chemical_formula_sum '[Ca3 Mg1 Zn1]' _cell_volume [187.6010] _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 3 0.0000 0.0000 0.5000 1 Mg Mg1 1 0.5000 0.5000 0.5000 1 Zn Zn2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005545637
Hf5Zr
data_[Hf10Zr2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.0638] _cell_length_b [4.4531] _cell_length_c [6.3637] _cell_angle_alpha [90.0000] _cell_angle_beta [108.3961] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Hf5Zr] _chemical_formula_sum '[Hf10 Zr2]' _cell_volume [270.6160] _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 4 0.1668 0.5000 0.8305 1 Hf Hf1 4 0.1688 0.5000 0.3374 1 Hf Hf2 2 0.0000 0.0000 0.5000 1 Zr Zr3 2 0.0000 0.0000 0.0000 1 ]
QE_TB
JQE-337910
CdO
data_[Cd1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [5.2918] _cell_length_b [5.2918] _cell_length_c [7.4085] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CdO] _chemical_formula_sum '[Cd1 O1]' _cell_volume [207.4586] _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 0.8473 1 O O1 1 0.0000 0.0000 0.1527 1 ]
ALEX_PBE
agm002523456
YMgBi3
data_[Y1Mg1Bi3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.4892] _cell_length_b [5.4892] _cell_length_c [5.4892] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [YMgBi3] _chemical_formula_sum '[Y1 Mg1 Bi3]' _cell_volume [165.3944] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.0000 1 Mg Mg1 1 0.5000 0.5000 0.5000 1 Bi Bi2 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004809138
PmSm2ErIn4
data_[Pm3Sm6Er3In12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sm 1.1700 1.8500 1.2290 Er 1.2400 1.7500 1.0300 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.3828] _cell_length_b [5.3828] _cell_length_c [26.4534] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PmSm2ErIn4] _chemical_formula_sum '[Pm3 Sm6 Er3 In12]' _cell_volume [663.7757] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 3 0.0000 0.0000 0.0000 1 Sm Sm1 6 0.0000 0.0000 0.2493 1 Er Er2 3 -0.0000 -0.0000 0.5000 1 In In3 6 0.0000 0.0000 0.1261 1 In In4 6 0.0000 0.0000 0.3762 1 ]
ALEX_PBE
agm003067296
YAgGe
data_[Y4Ag4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ag 1.9300 1.6000 1.0867 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.4924] _cell_length_b [4.2946] _cell_length_c [7.1984] _cell_angle_alpha [90.0000] _cell_angle_beta [128.0794] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [YAgGe] _chemical_formula_sum '[Y4 Ag4 Ge4]' _cell_volume [255.3256] _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 0.0580 0.5000 0.3085 1 Ag Ag1 4 0.1673 0.0000 0.0834 1 Ge Ge2 4 0.1525 0.0000 0.6679 1 ]
ALEX_PBE
agm003685050
Ga6AgAu12
data_[Ga18Ag3Au36] 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 [R-3m] _cell_length_a [12.4996] _cell_length_b [12.4996] _cell_length_c [8.1397] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ga6AgAu12] _chemical_formula_sum '[Ga18 Ag3 Au36]' _cell_volume [1101.3657] _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 [ Ga Ga0 18 0.0553 0.5277 0.2331 1 Ag Ag1 3 0.0000 0.0000 0.0000 1 Au Au2 18 0.0000 0.3832 0.5000 1 Au Au3 18 0.0772 0.1545 0.2862 1 ]
ALEX_PBE
agm001949684
Cs2RbAg
data_[Cs6Rb3Ag3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Rb 0.8200 2.3500 1.6600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.2014] _cell_length_b [5.2014] _cell_length_c [41.7302] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Cs2RbAg] _chemical_formula_sum '[Cs6 Rb3 Ag3]' _cell_volume [977.7182] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 6 0.0000 0.0000 0.1139 1 Rb Rb1 3 0.0000 0.0000 0.0000 1 Ag Ag2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm001418877
BaMnAlPd2
data_[Ba1Mn1Al1Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8860] _cell_length_b [4.8860] _cell_length_c [4.8861] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaMnAlPd2] _chemical_formula_sum '[Ba1 Mn1 Al1 Pd2]' _cell_volume [116.6460] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.5000 1 Mn Mn1 1 0.0000 0.0000 0.5000 1 Al Al2 1 0.0000 0.0000 0.0000 1 Pd Pd3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003927208
ZrRe2Br
data_[Zr1Re2Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Re 1.9000 1.3500 0.7125 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [2.9901] _cell_length_b [5.1166] _cell_length_c [4.6871] _cell_angle_alpha [90.0000] _cell_angle_beta [91.2975] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [ZrRe2Br] _chemical_formula_sum '[Zr1 Re2 Br1]' _cell_volume [71.6903] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.0000 0.5000 0.0000 1 Re Re1 2 0.3246 0.0000 0.2403 1 Br Br2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004949492
BiH2OsO6
data_[Bi1H2Os1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 H 2.2000 0.2500 0.0000 Os 2.2000 1.3000 0.6730 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.1444] _cell_length_b [5.2150] _cell_length_c [5.8386] _cell_angle_alpha [92.0586] _cell_angle_beta [114.9544] _cell_angle_gamma [118.3992] _symmetry_Int_Tables_number [1] _chemical_formula_structural [BiH2OsO6] _chemical_formula_sum '[Bi1 H2 Os1 O6]' _cell_volume [119.3005] _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 [ Bi Bi0 1 0.0096 0.4904 0.5207 1 Os Os1 1 0.0332 0.0218 0.0195 1 H H2 1 0.3362 0.7160 0.2223 1 H H3 1 0.5590 0.4233 0.8301 1 O O4 1 0.1805 0.8995 0.8242 1 O O5 1 0.1993 0.7735 0.2621 1 O O6 1 0.4447 0.3817 0.2201 1 O O7 1 0.5584 0.5965 0.7703 1 O O8 1 0.8419 0.1877 0.7895 1 O O9 1 0.8716 0.0217 0.2387 1 ]
ALEX_PBE
agm004576138
SrPm2(CN3)2
data_[Sr1Pm2C2N6] 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 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.8776] _cell_length_b [5.7283] _cell_length_c [6.3685] _cell_angle_alpha [66.3062] _cell_angle_beta [76.4232] _cell_angle_gamma [73.4074] _symmetry_Int_Tables_number [2] _chemical_formula_structural [SrPm2(CN3)2] _chemical_formula_sum '[Sr1 Pm2 C2 N6]' _cell_volume [154.6858] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.5000 0.5000 1 Pm Pm1 2 0.2744 0.2448 0.1078 1 C C2 2 0.2087 0.9580 0.7250 1 N N3 2 0.0348 0.0885 0.5438 1 N N4 2 0.2692 0.6886 0.8297 1 N N5 2 0.3089 0.1079 0.7966 1 ]
ALEX_PBE
agm004805665
LiHo2TmIn4
data_[Li3Ho6Tm3In12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.1750] _cell_length_b [5.1750] _cell_length_c [25.8255] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LiHo2TmIn4] _chemical_formula_sum '[Li3 Ho6 Tm3 In12]' _cell_volume [598.9745] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 3 -0.0000 -0.0000 0.5000 1 Ho Ho1 6 0.0000 0.0000 0.2467 1 Tm Tm2 3 0.0000 0.0000 0.0000 1 In In3 6 0.0000 0.0000 0.1264 1 In In4 6 0.0000 0.0000 0.3768 1 ]
ALEX_PBE
agm002586731
HfSn3S
data_[Hf1Sn3S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.1257] _cell_length_b [5.1257] _cell_length_c [5.1257] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [HfSn3S] _chemical_formula_sum '[Hf1 Sn3 S1]' _cell_volume [134.6694] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.5000 0.5000 0.5000 1 Sn Sn1 3 0.0000 0.0000 0.5000 1 S S2 1 0.0000 0.0000 0.0000 1 ]
OQMD
1731162
NdMg(TeO3)2
data_[Nd3Mg3Te6O18] 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 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.6724] _cell_length_b [5.6724] _cell_length_c [15.7497] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [NdMg(TeO3)2] _chemical_formula_sum '[Nd3 Mg3 Te6 O18]' _cell_volume [438.8712] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 3 0.0000 0.0000 0.0000 1 Mg Mg1 3 -0.0000 0.0000 0.5000 1 Te Te2 6 0.0000 0.0000 0.2137 1 O O3 18 0.0057 0.6953 0.4197 1 ]
OQMD
905236
SrLuHg
data_[Sr4Lu4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Lu 1.2700 1.7500 1.0010 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2706] _cell_length_b [7.2706] _cell_length_c [7.2706] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrLuHg] _chemical_formula_sum '[Sr4 Lu4 Hg4]' _cell_volume [384.3338] _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 Lu Lu1 4 0.2500 0.2500 0.2500 1 Hg Hg2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006022753
Sn3SbS8
data_[Sn9Sb3S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.4278] _cell_length_b [7.4278] _cell_length_c [20.2591] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sn3SbS8] _chemical_formula_sum '[Sn9 Sb3 S24]' _cell_volume [967.9927] _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 [ Sn Sn0 9 0.0000 0.5000 0.0000 1 Sb Sb1 3 0.0000 0.0000 0.0000 1 S S2 18 0.0071 0.5035 0.2595 1 S S3 6 0.0000 0.0000 0.2606 1 ]
ALEX_PBE
agm001972113
Pm2SmTc
data_[Pm6Sm3Tc3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sm 1.1700 1.8500 1.2290 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.8843] _cell_length_b [4.8843] _cell_length_c [15.5480] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pm2SmTc] _chemical_formula_sum '[Pm6 Sm3 Tc3]' _cell_volume [321.2294] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 6 0.0000 0.0000 0.2692 1 Sm Sm1 3 -0.0000 -0.0000 0.5000 1 Tc Tc2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001335122
SrTmSnAu
data_[Sr4Tm4Sn4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Tm 1.2500 1.7500 1.0950 Sn 1.9600 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5814] _cell_length_b [7.5814] _cell_length_c [7.5814] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrTmSnAu] _chemical_formula_sum '[Sr4 Tm4 Sn4 Au4]' _cell_volume [435.7684] _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 Tm Tm1 4 0.0000 0.0000 0.0000 1 Sn Sn2 4 0.2500 0.2500 0.2500 1 Au Au3 4 0.2500 0.2500 0.7500 1 ]
OQMD
433088
Pm2IrO4
data_[Pm16Ir8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [9.7024] _cell_length_b [9.7024] _cell_length_c [9.7024] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Pm2IrO4] _chemical_formula_sum '[Pm16 Ir8 O32]' _cell_volume [913.3482] _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 [ Pm Pm0 16 0.1250 0.1250 0.1250 1 Ir Ir1 8 0.0000 0.0000 0.5000 1 O O2 32 0.1171 0.3829 0.6171 1 ]
OQMD
1570289
Pr2HoN3
data_[Pr2Ho1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ho 1.2300 1.7500 1.0410 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.5921] _cell_length_b [3.5921] _cell_length_c [8.8153] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Pr2HoN3] _chemical_formula_sum '[Pr2 Ho1 N3]' _cell_volume [98.5038] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.3333 0.6667 0.8273 1 Ho Ho1 1 0.0000 0.0000 0.5000 1 N N2 2 0.3333 0.6667 0.3462 1 N N3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005591492
Sm2Y4Sc3
data_[Sm8Y16Sc12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [15.6642] _cell_length_b [11.3758] _cell_length_c [6.0519] _cell_angle_alpha [90.0000] _cell_angle_beta [95.2589] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Sm2Y4Sc3] _chemical_formula_sum '[Sm8 Y16 Sc12]' _cell_volume [1073.8702] _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 8 0.1173 0.3550 0.8239 1 Y Y1 8 0.0498 0.1397 0.5096 1 Y Y2 8 0.2151 0.3627 0.3436 1 Sc Sc3 8 0.1664 0.1003 0.0848 1 Sc Sc4 4 0.0000 0.4007 0.2500 1 ]
ALEX_PBE
agm003563573
Nd5Sm3Cd
data_[Nd20Sm12Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.1090] _cell_length_b [8.6886] _cell_length_c [13.4927] _cell_angle_alpha [90.0000] _cell_angle_beta [109.6712] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd5Sm3Cd] _chemical_formula_sum '[Nd20 Sm12 Cd4]' _cell_volume [1336.7239] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 8 0.1744 0.3081 0.3032 1 Nd Nd1 4 0.0000 0.3274 0.5000 1 Nd Nd2 4 0.0107 0.5000 0.8920 1 Nd Nd3 4 0.2345 0.0000 0.4554 1 Sm Sm4 4 0.1937 0.5000 0.7747 1 Sm Sm5 4 0.2409 0.0000 0.9163 1 Sm Sm6 2 0.0000 0.0000 0.0000 1 Sm Sm7 2 0.0000 0.0000 0.5000 1 Cd Cd8 4 0.0057 0.0000 0.2506 1 ]
ALEX_PBE
agm005193285
DyScRuPb
data_[Dy1Sc1Ru1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Sc 1.3600 1.6000 0.8850 Ru 2.2000 1.3000 0.6610 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.3440] _cell_length_b [3.3440] _cell_length_c [8.0111] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [DyScRuPb] _chemical_formula_sum '[Dy1 Sc1 Ru1 Pb1]' _cell_volume [89.5814] _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 0.7719 1 Sc Sc1 1 0.0000 0.0000 0.3716 1 Ru Ru2 1 0.5000 0.5000 0.5517 1 Pb Pb3 1 0.5000 0.5000 0.0895 1 ]
OQMD
1119355
BaTiSb2
data_[Ba4Ti4Sb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ti 1.5400 1.4000 0.8517 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7098] _cell_length_b [7.7098] _cell_length_c [7.7098] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaTiSb2] _chemical_formula_sum '[Ba4 Ti4 Sb8]' _cell_volume [458.2796] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.0000 1 Ti Ti1 4 0.2500 0.2500 0.7500 1 Sb Sb2 4 0.0000 0.0000 0.5000 1 Sb Sb3 4 0.2500 0.2500 0.2500 1 ]
OQMD
745582
HfSnMo2
data_[Hf4Sn4Mo8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Sn 1.9600 1.4500 0.8300 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6362] _cell_length_b [6.6362] _cell_length_c [6.6362] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HfSnMo2] _chemical_formula_sum '[Hf4 Sn4 Mo8]' _cell_volume [292.2513] _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 4 0.2500 0.2500 0.7500 1 Sn Sn1 4 0.0000 0.0000 0.5000 1 Mo Mo2 4 0.0000 0.0000 0.0000 1 Mo Mo3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003437545
Dy3AgPd2
data_[Dy3Ag1Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ag 1.9300 1.6000 1.0867 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5611] _cell_length_b [3.5611] _cell_length_c [10.6103] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Dy3AgPd2] _chemical_formula_sum '[Dy3 Ag1 Pd2]' _cell_volume [134.5556] _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 0.5000 0.5000 0.3229 1 Dy Dy1 1 0.5000 0.5000 0.0000 1 Ag Ag2 1 0.0000 0.0000 0.5000 1 Pd Pd3 2 0.0000 0.0000 0.1636 1 ]
ALEX_PBE
agm004475312
Cs2CdTeF6
data_[Cs4Cd2Te2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cd 1.6900 1.5500 1.0900 Te 2.1000 1.4000 1.2933 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.9830] _cell_length_b [6.9830] _cell_length_c [9.0229] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cs2CdTeF6] _chemical_formula_sum '[Cs4 Cd2 Te2 F12]' _cell_volume [439.9816] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.5000 0.2500 1 Cd Cd1 2 0.0000 0.0000 0.5000 1 Te Te2 2 0.0000 0.0000 0.0000 1 F F3 8 0.2241 0.2241 0.5000 1 F F4 4 0.0000 0.0000 0.2339 1 ]
ALEX_PBE
agm005886498
Ca2Pd9Pb
data_[Ca2Pd9Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1280] _cell_length_b [4.1280] _cell_length_c [12.3275] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ca2Pd9Pb] _chemical_formula_sum '[Ca2 Pd9 Pb1]' _cell_volume [210.0661] _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 2 0.0000 0.0000 0.3325 1 Pd Pd1 4 0.0000 0.5000 0.1623 1 Pd Pd2 2 0.0000 0.5000 0.5000 1 Pd Pd3 2 0.5000 0.5000 0.3316 1 Pd Pd4 1 0.5000 0.5000 0.0000 1 Pb Pb5 1 0.0000 0.0000 0.0000 1 ]
OQMD
956870
FeAsRu
data_[Fe4As4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 As 2.1800 1.1500 0.6600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.6075] _cell_length_b [5.6075] _cell_length_c [5.6075] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [FeAsRu] _chemical_formula_sum '[Fe4 As4 Ru4]' _cell_volume [176.3237] _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 [ Fe Fe0 4 0.0000 0.0000 0.0000 1 As As1 4 0.2500 0.2500 0.7500 1 Ru Ru2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005818271
Pr2Sn3Ir
data_[Pr4Sn6Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sn 1.9600 1.4500 0.8300 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [11.3188] _cell_length_b [4.7549] _cell_length_c [7.5191] _cell_angle_alpha [90.0000] _cell_angle_beta [129.6503] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Pr2Sn3Ir] _chemical_formula_sum '[Pr4 Sn6 Ir2]' _cell_volume [311.5830] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0715 0.5000 0.3149 1 Pr Pr1 2 0.4480 0.0000 0.7070 1 Sn Sn2 2 0.1229 0.0000 0.6460 1 Sn Sn3 2 0.1932 0.0000 0.1245 1 Sn Sn4 2 0.3379 0.5000 0.9266 1 Ir Ir5 2 0.3266 0.5000 0.2811 1 ]
ALEX_SCAN
agm004381880
LiPbBr2
data_[Li1Pb1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.0233] _cell_length_b [4.3360] _cell_length_c [6.4233] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [LiPbBr2] _chemical_formula_sum '[Li1 Pb1 Br2]' _cell_volume [112.0559] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.0000 1 Pb Pb1 1 0.5000 0.0000 0.5000 1 Br Br2 1 0.0000 0.5000 0.5000 1 Br Br3 1 0.5000 0.5000 0.0000 1 ]
ALEX_SCAN
agm002393914
CaAlZn3
data_[Ca1Al1Zn3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.3403] _cell_length_b [5.3403] _cell_length_c [5.3403] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CaAlZn3] _chemical_formula_sum '[Ca1 Al1 Zn3]' _cell_volume [152.3018] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.0000 1 Al Al1 1 0.5000 0.5000 0.5000 1 Zn Zn2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm006123690
MnNi5H4
data_[Mn2Ni10H8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ni 1.9100 1.3500 0.7400 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.3734] _cell_length_b [2.6138] _cell_length_c [5.2017] _cell_angle_alpha [90.0000] _cell_angle_beta [103.4016] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [MnNi5H4] _chemical_formula_sum '[Mn2 Ni10 H8]' _cell_volume [150.4221] _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 0.0000 1 Ni Ni1 4 0.1659 0.0000 0.8288 1 Ni Ni2 4 0.1687 0.0000 0.3385 1 Ni Ni3 2 0.0000 0.5000 0.5000 1 H H4 4 0.0012 0.0000 0.2699 1 H H5 4 0.1761 0.5000 0.0977 1 ]
ALEX_PBE
agm001143628
AcDyIr2
data_[Ac1Dy1Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Dy 1.2200 1.7500 1.1310 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5190] _cell_length_b [3.5190] _cell_length_c [7.3486] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AcDyIr2] _chemical_formula_sum '[Ac1 Dy1 Ir2]' _cell_volume [91.0004] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 1 0.0000 0.0000 0.5000 1 Dy Dy1 1 0.0000 0.0000 0.0000 1 Ir Ir2 2 0.5000 0.5000 0.2216 1 ]
ALEX_PBE
agm003490413
Al(PdAu3)2
data_[Al2Pd4Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.8866] _cell_length_b [7.6308] _cell_length_c [14.4629] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Al(PdAu3)2] _chemical_formula_sum '[Al2 Pd4 Au12]' _cell_volume [318.5782] _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 [ Al Al0 2 0.0000 0.0000 0.0000 1 Pd Pd1 4 0.0000 0.0000 0.3345 1 Au Au2 8 0.0000 0.1827 0.1653 1 Au Au3 4 0.0000 0.1983 0.5000 1 ]
ALEX_PBE
agm001522746
YBiIrCl2
data_[Y1Bi1Ir1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Bi 2.0200 1.6000 1.0350 Ir 2.2000 1.3500 0.7650 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9626] _cell_length_b [4.9626] _cell_length_c [6.6778] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YBiIrCl2] _chemical_formula_sum '[Y1 Bi1 Ir1 Cl2]' _cell_volume [164.4544] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.0000 1 Bi Bi1 1 0.0000 0.0000 0.5000 1 Ir Ir2 1 0.5000 0.5000 0.5000 1 Cl Cl3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004033077
AgRu2Pt
data_[Ag1Ru2Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Ru 2.2000 1.3000 0.6610 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.7659] _cell_length_b [2.7659] _cell_length_c [8.0055] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [AgRu2Pt] _chemical_formula_sum '[Ag1 Ru2 Pt1]' _cell_volume [61.2442] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 1 0.0000 0.0000 0.4954 1 Ru Ru1 1 0.0000 0.0000 0.0138 1 Ru Ru2 1 0.5000 0.5000 0.2248 1 Pt Pt3 1 0.5000 0.5000 0.7660 1 ]
ALEX_PBE
agm003483690
Cd6Hg2Pb
data_[Cd12Hg4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.4489] _cell_length_b [8.5394] _cell_length_c [15.2251] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Cd6Hg2Pb] _chemical_formula_sum '[Cd12 Hg4 Pb2]' _cell_volume [448.3955] _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 [ Cd Cd0 8 0.0000 0.3256 0.1772 1 Cd Cd1 4 0.0000 0.1732 0.0000 1 Hg Hg2 4 0.0000 0.5000 0.3548 1 Pb Pb3 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001781248
NiSnSb2I
data_[Ni1Sn1Sb2I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Sn 1.9600 1.4500 0.8300 Sb 2.0500 1.4500 0.8300 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9872] _cell_length_b [4.9872] _cell_length_c [5.5473] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NiSnSb2I] _chemical_formula_sum '[Ni1 Sn1 Sb2 I1]' _cell_volume [137.9731] _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 [ Ni Ni0 1 0.0000 0.0000 0.0000 1 Sn Sn1 1 0.5000 0.5000 0.5000 1 Sb Sb2 2 0.0000 0.5000 0.0000 1 I I3 1 0.0000 0.0000 0.5000 1 ]
OQMD
862918
HoHfIr
data_[Ho4Hf4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Hf 1.3000 1.5500 0.8500 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4579] _cell_length_b [6.4579] _cell_length_c [6.4579] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HoHfIr] _chemical_formula_sum '[Ho4 Hf4 Ir4]' _cell_volume [269.3186] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.2500 0.2500 0.7500 1 Hf Hf1 4 0.0000 0.0000 0.0000 1 Ir Ir2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004035499
CoReSi2
data_[Co1Re1Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Re 1.9000 1.3500 0.7125 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0487] _cell_length_b [4.0487] _cell_length_c [2.9830] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CoReSi2] _chemical_formula_sum '[Co1 Re1 Si2]' _cell_volume [48.8968] _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 [ Co Co0 1 0.5000 0.5000 0.5000 1 Si Si1 2 0.0000 0.5000 0.0000 1 Re Re2 1 0.0000 0.0000 0.5000 1 ]
OQMD
1259798
DyMnInO3
data_[Dy4Mn4In4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Mn 1.5500 1.4000 0.6483 In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.1642] _cell_length_b [16.2520] _cell_length_c [7.5515] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [DyMnInO3] _chemical_formula_sum '[Dy4 Mn4 In4 O12]' _cell_volume [388.3351] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.0000 0.0000 1 Mn Mn1 4 0.0000 0.3481 0.7500 1 In In2 4 0.0000 0.3545 0.2500 1 O O3 8 0.0000 0.1253 0.0798 1 O O4 4 0.0000 0.2261 0.7500 1 ]
OQMD
421721
SiGe2Sb
data_[Si4Ge8Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Ge 2.0100 1.2500 0.7700 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8608] _cell_length_b [6.8608] _cell_length_c [6.8608] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SiGe2Sb] _chemical_formula_sum '[Si4 Ge8 Sb4]' _cell_volume [322.9364] _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 [ Si Si0 4 0.0000 0.0000 0.0000 1 Ge Ge1 8 0.2500 0.2500 0.2500 1 Sb Sb2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001930579
Sm2YPt
data_[Sm6Y3Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8515] _cell_length_b [3.8515] _cell_length_c [28.8772] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sm2YPt] _chemical_formula_sum '[Sm6 Y3 Pt3]' _cell_volume [370.9735] _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 6 0.0000 0.0000 0.2703 1 Y Y1 3 -0.0000 -0.0000 0.5000 1 Pt Pt2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001536980
LaInRe2Pb
data_[La1In1Re2Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 In 1.7800 1.5500 0.9400 Re 1.9000 1.3500 0.7125 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0548] _cell_length_b [5.0548] _cell_length_c [5.3980] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaInRe2Pb] _chemical_formula_sum '[La1 In1 Re2 Pb1]' _cell_volume [137.9232] _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 1 0.5000 0.5000 0.5000 1 In In1 1 0.0000 0.0000 0.0000 1 Re Re2 2 0.0000 0.5000 0.0000 1 Pb Pb3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004206701
LiLa2Hg
data_[Li2La4Hg2] 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 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.1379] _cell_length_b [3.6943] _cell_length_c [5.9940] _cell_angle_alpha [90.0000] _cell_angle_beta [102.3672] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LiLa2Hg] _chemical_formula_sum '[Li2 La4 Hg2]' _cell_volume [240.9116] _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 0.5000 1 La La1 4 0.2414 0.0000 0.2271 1 Hg Hg2 2 0.0000 0.5000 0.0000 1 ]
OQMD
1258415
Pr4P2O
data_[Pr16P8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [6.3507] _cell_length_b [14.1382] _cell_length_c [7.4741] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Pr4P2O] _chemical_formula_sum '[Pr16 P8 O4]' _cell_volume [671.0730] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 8 0.0000 0.1852 0.4120 1 Pr Pr1 8 0.2500 0.0334 0.7500 1 P P2 8 0.0000 0.1262 0.0497 1 O O3 4 0.0000 0.0000 0.5000 1 ]
OQMD
1457317
GaGeB4
data_[Ga2Ge2B8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.0614] _cell_length_b [5.2933] _cell_length_c [7.4493] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [GaGeB4] _chemical_formula_sum '[Ga2 Ge2 B8]' _cell_volume [120.7155] _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 2 0.0000 0.0000 0.0000 1 Ge Ge1 2 0.0000 0.0000 0.5000 1 B B2 8 0.0000 0.3332 0.2509 1 ]
ALEX_PBE
agm001584924
ScTlSi2Mo
data_[Sc1Tl1Si2Mo1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 Si 1.9000 1.1000 0.5400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0663] _cell_length_b [5.0663] _cell_length_c [5.3113] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScTlSi2Mo] _chemical_formula_sum '[Sc1 Tl1 Si2 Mo1]' _cell_volume [136.3287] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.5000 1 Tl Tl1 1 0.0000 0.0000 0.0000 1 Si Si2 2 0.0000 0.5000 0.0000 1 Mo Mo3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm000999964
BaB12
data_[Ba1B12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.1597] _cell_length_b [5.1597] _cell_length_c [5.1597] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BaB12] _chemical_formula_sum '[Ba1 B12]' _cell_volume [137.3618] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1 B B1 12 0.0000 0.2617 0.5000 1 ]
ALEX_PBE
agm002617343
TlBi3Pb
data_[Tl1Bi3Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.8334] _cell_length_b [5.8334] _cell_length_c [5.8334] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TlBi3Pb] _chemical_formula_sum '[Tl1 Bi3 Pb1]' _cell_volume [198.5058] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.0000 0.0000 0.0000 1 Bi Bi1 3 0.0000 0.0000 0.5000 1 Pb Pb2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005161560
LiPa2OsN5
data_[Li4Pa8Os4N20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pa 1.5000 1.8000 1.0400 Os 2.2000 1.3000 0.6730 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [3.3980] _cell_length_b [12.9477] _cell_length_c [9.3700] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [LiPa2OsN5] _chemical_formula_sum '[Li4 Pa8 Os4 N20]' _cell_volume [412.2479] _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 0.4694 0.4734 1 Pa Pa1 4 0.0000 0.1063 0.6841 1 Pa Pa2 4 0.0000 0.1364 0.3028 1 Os Os3 4 0.0000 0.1963 0.0064 1 N N4 4 0.0000 0.0477 0.0611 1 N N5 4 0.0000 0.2889 0.6552 1 N N6 4 0.0000 0.3093 0.3759 1 N N7 4 0.0000 0.3597 0.9966 1 N N8 4 0.0000 0.4992 0.7684 1 ]
ALEX_PBE
agm003650481
Hf5Co4Os
data_[Hf5Co4Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Co 1.8800 1.3500 0.7683 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.1889] _cell_length_b [3.1889] _cell_length_c [15.8565] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Hf5Co4Os] _chemical_formula_sum '[Hf5 Co4 Os1]' _cell_volume [161.2512] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 2 0.5000 0.5000 0.1044 1 Hf Hf1 2 0.5000 0.5000 0.3026 1 Hf Hf2 1 0.5000 0.5000 0.5000 1 Co Co3 2 0.0000 0.0000 0.2040 1 Co Co4 2 0.0000 0.0000 0.4017 1 Os Os5 1 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002478783
YFePd3
data_[Y1Fe1Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Fe 1.8300 1.4000 0.8525 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.8492] _cell_length_b [4.8492] _cell_length_c [4.8492] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [YFePd3] _chemical_formula_sum '[Y1 Fe1 Pd3]' _cell_volume [114.0286] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.0000 1 Fe Fe1 1 0.5000 0.5000 0.5000 1 Pd Pd2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005602720
Ac2Pr3Y7
data_[Ac2Pr3Y7] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pr 1.1300 1.8500 1.0600 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.5424] _cell_length_b [3.6385] _cell_length_c [17.8621] _cell_angle_alpha [90.0000] _cell_angle_beta [90.3532] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Ac2Pr3Y7] _chemical_formula_sum '[Ac2 Pr3 Y7]' _cell_volume [425.1870] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0043 0.5000 0.8252 1 Pr Pr1 2 0.4903 0.0000 0.1625 1 Pr Pr2 1 0.0000 0.5000 0.5000 1 Y Y3 2 0.1744 0.0000 0.3396 1 Y Y4 2 0.2585 0.5000 0.0029 1 Y Y5 2 0.3311 0.5000 0.6616 1 Y Y6 1 0.5000 0.0000 0.5000 1 ]
ALEX_PBE
agm006134326
MnAl6Co5
data_[Mn2Al12Co10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.0281] _cell_length_b [12.1127] _cell_length_c [5.8062] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [MnAl6Co5] _chemical_formula_sum '[Mn2 Al12 Co10]' _cell_volume [283.2925] _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 Al Al1 8 0.0000 0.1681 0.2519 1 Al Al2 4 0.0000 0.5000 0.2570 1 Co Co3 4 0.0000 0.3322 0.5000 1 Co Co4 4 0.0000 0.3345 0.0000 1 Co Co5 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004751134
CsK2Bi2Pb
data_[Cs4K8Bi8Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [9.6048] _cell_length_b [15.7447] _cell_length_c [7.7907] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [CsK2Bi2Pb] _chemical_formula_sum '[Cs4 K8 Bi8 Pb4]' _cell_volume [1178.1490] _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 0.2500 1 K K1 8 0.1632 0.3186 0.5000 1 Bi Bi2 8 0.1929 0.3907 0.0000 1 Pb Pb3 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm005563626
Ca5(PtAu)2
data_[Ca20Pt8Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pt 2.2800 1.3500 0.8050 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [15.2927] _cell_length_b [7.7531] _cell_length_c [7.7842] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Ca5(PtAu)2] _chemical_formula_sum '[Ca20 Pt8 Au8]' _cell_volume [922.9465] _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 16 0.1309 0.1707 0.8326 1 Ca Ca1 4 0.0000 0.0000 0.5000 1 Pt Pt2 8 0.0000 0.1264 0.1268 1 Au Au3 8 0.2046 0.0000 0.5000 1 ]
ALEX_PBE
agm005704440
Rb3Cd5Ag6
data_[Rb6Cd10Ag12] 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 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [4.9966] _cell_length_b [14.0881] _cell_length_c [11.4561] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [Rb3Cd5Ag6] _chemical_formula_sum '[Rb6 Cd10 Ag12]' _cell_volume [806.4203] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.1537 0.7448 1 Rb Rb1 2 0.0000 0.5000 0.7564 1 Cd Cd2 4 0.0000 0.1708 0.1570 1 Cd Cd3 4 0.0000 0.3857 0.4893 1 Cd Cd4 2 0.0000 0.5000 0.0943 1 Ag Ag5 4 0.0000 0.1919 0.4114 1 Ag Ag6 4 0.0000 0.3163 0.9847 1 Ag Ag7 2 0.0000 0.0000 0.0166 1 Ag Ag8 2 0.0000 0.0000 0.4842 1 ]
ALEX_PBE
agm003361420
Y2Ag4S5
data_[Y6Ag12S15] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0651] _cell_length_b [4.0651] _cell_length_c [52.2214] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Y2Ag4S5] _chemical_formula_sum '[Y6 Ag12 S15]' _cell_volume [747.3476] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 6 0.0000 0.0000 0.1360 1 Ag Ag1 6 0.0000 0.0000 0.3098 1 Ag Ag2 6 0.0000 0.0000 0.4147 1 S S3 6 0.0000 0.0000 0.2252 1 S S4 6 0.0000 0.0000 0.3680 1 S S5 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm004646397
TbDy2(InTe2)3
data_[Tb2Dy4In6Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Dy 1.2200 1.7500 1.1310 In 1.7800 1.5500 0.9400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.6458] _cell_length_b [13.2450] _cell_length_c [8.5099] _cell_angle_alpha [90.0000] _cell_angle_beta [107.4123] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TbDy2(InTe2)3] _chemical_formula_sum '[Tb2 Dy4 In6 Te12]' _cell_volume [822.2914] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.0000 1 Dy Dy1 4 0.0000 0.3333 0.0000 1 In In2 4 0.0000 0.1663 0.5000 1 In In3 2 0.0000 0.5000 0.5000 1 Te Te4 8 0.2403 0.1672 0.2193 1 Te Te5 4 0.2386 0.5000 0.2189 1 ]
ALEX_SCAN
agm002191421
SrTiSe3
data_[Sr4Ti4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ti 1.5400 1.4000 0.8517 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.6187] _cell_length_b [3.7837] _cell_length_c [14.1407] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [SrTiSe3] _chemical_formula_sum '[Sr4 Ti4 Se12]' _cell_volume [461.1309] _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 0.0622 0.2500 0.8258 1 Ti Ti1 4 0.1631 0.7500 0.5582 1 Se Se2 4 0.0236 0.7500 0.3945 1 Se Se3 4 0.1643 0.7500 0.9925 1 Se Se4 4 0.2158 0.2500 0.2152 1 ]
ALEX_SCAN
agm003960214
CaAl2Hg
data_[Ca4Al8Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9338] _cell_length_b [6.9338] _cell_length_c [6.9338] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaAl2Hg] _chemical_formula_sum '[Ca4 Al8 Hg4]' _cell_volume [333.3586] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.2500 0.2500 0.2500 1 Al Al1 4 0.0000 0.0000 0.0000 1 Al Al2 4 0.2500 0.2500 0.7500 1 Hg Hg3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005704280
Y3Al5Au6
data_[Y6Al10Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Al 1.6100 1.2500 0.6750 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [4.3997] _cell_length_b [13.2466] _cell_length_c [9.4442] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [Y3Al5Au6] _chemical_formula_sum '[Y6 Al10 Au12]' _cell_volume [550.4252] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.1983 0.2481 1 Y Y1 2 0.0000 0.5000 0.2634 1 Al Al2 4 0.0000 0.1684 0.6058 1 Al Al3 4 0.0000 0.3654 0.9782 1 Al Al4 2 0.0000 0.5000 0.7405 1 Au Au5 4 0.0000 0.1643 0.8764 1 Au Au6 4 0.0000 0.3593 0.5320 1 Au Au7 2 0.0000 0.0000 0.0832 1 Au Au8 2 0.0000 0.0000 0.4545 1 ]
ALEX_PBE
agm004032295
LiAlW
data_[Li4Al4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Fmm2] _cell_length_a [3.3113] _cell_length_b [4.2257] _cell_length_c [13.4469] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [42] _chemical_formula_structural [LiAlW] _chemical_formula_sum '[Li4 Al4 W4]' _cell_volume [188.1604] _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 0.6643 1 Al Al1 4 0.0000 0.0000 0.9974 1 W W2 4 0.0000 0.0000 0.3382 1 ]
OQMD
1570123
TbDy2N3
data_[Tb1Dy2N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Dy 1.2200 1.7500 1.1310 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.4648] _cell_length_b [3.4648] _cell_length_c [8.4932] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [TbDy2N3] _chemical_formula_sum '[Tb1 Dy2 N3]' _cell_volume [88.3009] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.0000 0.0000 0.5000 1 Dy Dy1 2 0.3333 0.6667 0.8335 1 N N2 2 0.3333 0.6667 0.3330 1 N N3 1 0.0000 0.0000 0.0000 1 ]