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8.78k
ALEX_PBE
agm003613273
LaPmHo2
data_[La4Pm4Ho8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pm 1.1300 1.8500 1.1100 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.2228] _cell_length_b [5.1254] _cell_length_c [10.1735] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [LaPmHo2] _chemical_formula_sum '[La4 Pm4 Ho8]' _cell_volume [533.0523] _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 0.1271 0.7500 0.0005 1 Pm Pm1 4 0.1249 0.2500 0.2533 1 Ho Ho2 4 0.1216 0.7500 0.5007 1 Ho Ho3 4 0.1250 0.2500 0.7478 1 ]
ALEX_PBE
agm002758155
IrCN2
data_[Ir3C3N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.5886] _cell_length_b [2.5886] _cell_length_c [17.3285] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [IrCN2] _chemical_formula_sum '[Ir3 C3 N6]' _cell_volume [100.5619] _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 [ Ir Ir0 3 0.0000 0.0000 0.0000 1 C C1 3 -0.0000 -0.0000 0.5000 1 N N2 6 0.0000 0.0000 0.1145 1 ]
ALEX_PBE
agm005055379
CsNaMnI4
data_[Cs2Na2Mn2I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Na 0.9300 1.8000 1.1600 Mn 1.5500 1.4000 0.6483 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.5232] _cell_length_b [8.4445] _cell_length_c [10.5264] _cell_angle_alpha [90.0000] _cell_angle_beta [107.5186] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [CsNaMnI4] _chemical_formula_sum '[Cs2 Na2 Mn2 I8]' _cell_volume [637.7209] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.2425 0.2500 0.5658 1 Na Na1 2 0.1735 0.2500 0.0258 1 Mn Mn2 2 0.2103 0.7500 0.8137 1 I I3 4 0.0311 0.0028 0.2158 1 I I4 2 0.3476 0.7500 0.6062 1 I I5 2 0.4605 0.7500 0.0547 1 ]
OQMD
1095797
PmAgAsO
data_[Pm2Ag2As2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ag 1.9300 1.6000 1.0867 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [5.4879] _cell_length_b [4.9500] _cell_length_c [5.5632] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [PmAgAsO] _chemical_formula_sum '[Pm2 Ag2 As2 O2]' _cell_volume [151.1240] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.5000 0.2321 0.0560 1 Ag Ag1 2 0.0000 0.4159 0.4318 1 As As2 2 0.0000 0.0857 0.8153 1 O O3 2 0.5000 0.3276 0.4509 1 ]
ALEX_PBE
agm002981408
Zr2GeRh2
data_[Zr4Ge2Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ge 2.0100 1.2500 0.7700 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.3470] _cell_length_b [7.3470] _cell_length_c [3.3643] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Zr2GeRh2] _chemical_formula_sum '[Zr4 Ge2 Rh4]' _cell_volume [181.5975] _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 [ Zr Zr0 4 0.1723 0.6723 0.5000 1 Ge Ge1 2 0.0000 0.0000 0.0000 1 Rh Rh2 4 0.1320 0.3680 0.0000 1 ]
ALEX_PBE
agm005729265
Sr2CaCd10
data_[Sr4Ca2Cd20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [6.8311] _cell_length_b [19.6216] _cell_length_c [6.2536] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [Sr2CaCd10] _chemical_formula_sum '[Sr4 Ca2 Cd20]' _cell_volume [838.2068] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.1516 0.8228 0.0000 1 Ca Ca1 2 0.0000 0.5000 0.5000 1 Cd Cd2 8 0.1547 0.6496 0.2278 1 Cd Cd3 4 0.0467 0.2254 0.5000 1 Cd Cd4 4 0.0578 0.0686 0.5000 1 Cd Cd5 4 0.1952 0.3602 0.5000 1 ]
ALEX_PBE
agm005961766
Tb3Pr5Er
data_[Tb12Pr20Er4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [20.3254] _cell_length_b [6.3479] _cell_length_c [11.8250] _cell_angle_alpha [90.0000] _cell_angle_beta [123.1812] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Tb3Pr5Er] _chemical_formula_sum '[Tb12 Pr20 Er4]' _cell_volume [1276.9315] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.1754 0.2232 0.0248 1 Tb Tb1 4 0.0000 0.0000 0.0000 1 Pr Pr2 8 0.1377 0.3297 0.6589 1 Pr Pr3 8 0.1799 0.8229 0.8307 1 Pr Pr4 4 0.0000 0.4106 0.2500 1 Er Er5 4 0.0000 0.0992 0.7500 1 ]
ALEX_PBE
agm004355920
Sr2HgMo
data_[Sr2Hg1Mo1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Hg 2.0000 1.5000 1.2450 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.7751] _cell_length_b [3.7751] _cell_length_c [9.0143] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Sr2HgMo] _chemical_formula_sum '[Sr2 Hg1 Mo1]' _cell_volume [128.4699] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.9277 1 Sr Sr1 1 0.5000 0.5000 0.3224 1 Hg Hg2 1 0.0000 0.0000 0.5609 1 Mo Mo3 1 0.5000 0.5000 0.6890 1 ]
MP
mp-1245571
KPbN
data_[K1Pb1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pb 2.3300 1.8000 1.1225 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.6276] _cell_length_b [3.6276] _cell_length_c [6.1885] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [KPbN] _chemical_formula_sum '[K1 Pb1 N1]' _cell_volume [70.5256] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.6667 0.3333 0.0133 1 Pb Pb1 1 0.0000 0.0000 0.4833 1 N N2 1 0.3333 0.6667 0.2975 1 ]
ALEX_PBE
agm003600794
LaDyHo
data_[La4Dy4Ho4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.5571] _cell_length_b [20.4343] _cell_length_c [5.4912] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [LaDyHo] _chemical_formula_sum '[La4 Dy4 Ho4]' _cell_volume [399.1300] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.2946 0.7500 1 Dy Dy1 4 0.0000 0.4601 0.7500 1 Ho Ho2 4 0.0000 0.1123 0.7500 1 ]
ALEX_PBE
agm004430199
ZnRe2Br
data_[Zn2Re4Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Re 1.9000 1.3500 0.7125 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [2.8885] _cell_length_b [4.8065] _cell_length_c [10.3426] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [ZnRe2Br] _chemical_formula_sum '[Zn2 Re4 Br2]' _cell_volume [143.5919] _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 0.5000 0.5378 1 Re Re1 2 0.0000 0.0000 0.7645 1 Re Re2 2 0.0000 0.5000 0.9694 1 Br Br3 2 0.0000 0.0000 0.2283 1 ]
ALEX_PBE
agm001514501
YGa2PRh
data_[Y1Ga2P1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ga 1.8100 1.3000 0.7600 P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6503] _cell_length_b [4.6503] _cell_length_c [5.3599] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YGa2PRh] _chemical_formula_sum '[Y1 Ga2 P1 Rh1]' _cell_volume [115.9069] _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 0.5000 1 Ga Ga1 2 0.0000 0.5000 0.0000 1 P P2 1 0.5000 0.5000 0.5000 1 Rh Rh3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003856212
ScSiTe2
data_[Sc3Si3Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Si 1.9000 1.1000 0.5400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.1695] _cell_length_b [4.1695] _cell_length_c [22.6727] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [ScSiTe2] _chemical_formula_sum '[Sc3 Si3 Te6]' _cell_volume [341.3463] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 3 0.0000 0.0000 0.4903 1 Si Si1 3 0.0000 0.0000 0.7503 1 Te Te2 3 0.0000 0.0000 0.0327 1 Te Te3 3 0.0000 0.0000 0.2267 1 ]
ALEX_PBE
agm006080914
Th12Fe5Sn
data_[Th24Fe10Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Fe 1.8300 1.4000 0.8525 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.4105] _cell_length_b [9.7155] _cell_length_c [10.3460] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Th12Fe5Sn] _chemical_formula_sum '[Th24 Fe10 Sn2]' _cell_volume [945.9141] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 8 0.0000 0.1807 0.2009 1 Th Th1 8 0.1837 0.5000 0.1717 1 Th Th2 8 0.1911 0.3210 0.5000 1 Fe Fe3 4 0.0000 0.3550 0.0000 1 Fe Fe4 4 0.0000 0.5000 0.3683 1 Fe Fe5 2 0.0000 0.0000 0.0000 1 Sn Sn6 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004722905
NpSc3(TlSe2)4
data_[Np3Sc9Tl12Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.0754] _cell_length_b [8.0754] _cell_length_c [23.2409] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NpSc3(TlSe2)4] _chemical_formula_sum '[Np3 Sc9 Tl12 Se24]' _cell_volume [1312.5306] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 9 0.0000 0.5000 0.5000 1 Np Np1 3 0.0000 0.0000 0.5000 1 Tl Tl2 9 0.0000 0.5000 0.0000 1 Tl Tl3 3 -0.0000 -0.0000 0.0000 1 Se Se4 18 0.0126 0.5063 0.7673 1 Se Se5 6 0.0000 0.0000 0.2310 1 ]
ALEX_PBE
agm005167016
TbPm2Pr5Dy
data_[Tb4Pm8Pr20Dy4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [8.7411] _cell_length_b [8.7411] _cell_length_c [16.6042] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [TbPm2Pr5Dy] _chemical_formula_sum '[Tb4 Pm8 Pr20 Dy4]' _cell_volume [1268.6860] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.5000 0.2500 1 Pr Pr1 16 0.2122 0.2878 0.3580 1 Pm Pm2 8 0.1202 0.3798 0.0000 1 Pr Pr3 4 0.0000 0.0000 0.0000 1 Dy Dy4 4 0.0000 0.0000 0.2500 1 ]
ALEX_PBE
agm003923766
ScWCl2
data_[Sc2W2Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 W 2.3600 1.3500 0.7667 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.2752] _cell_length_b [4.4191] _cell_length_c [13.6457] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [ScWCl2] _chemical_formula_sum '[Sc2 W2 Cl4]' _cell_volume [197.5040] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.5000 0.5000 1 W W1 2 0.0000 0.5000 0.0000 1 Cl Cl2 4 0.0000 0.0000 0.3613 1 ]
QE_TB
JQE-368152
CoNi3Sb2
data_[Co1Ni3Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.0899] _cell_length_b [4.0899] _cell_length_c [6.7010] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [CoNi3Sb2] _chemical_formula_sum '[Co1 Ni3 Sb2]' _cell_volume [97.0735] _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 0.0000 0.0000 0.0000 1 Ni Ni1 2 0.3333 0.6667 0.9047 1 Ni Ni2 1 0.0000 0.0000 0.5000 1 Sb Sb3 2 0.3333 0.6667 0.3016 1 ]
OQMD
1431858
SrSc(TlBr3)2
data_[Sr4Sc4Tl8Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.2231] _cell_length_b [11.2231] _cell_length_c [11.2231] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SrSc(TlBr3)2] _chemical_formula_sum '[Sr4 Sc4 Tl8 Br24]' _cell_volume [1413.6457] _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 Sc Sc1 4 0.0000 0.0000 0.0000 1 Tl Tl2 8 0.2500 0.2500 0.2500 1 Br Br3 24 0.0000 0.0000 0.2380 1 ]
ALEX_PBE
agm004072683
LiHg2W
data_[Li2Hg4W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Hg 2.0000 1.5000 1.2450 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.8386] _cell_length_b [5.0550] _cell_length_c [10.3902] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [LiHg2W] _chemical_formula_sum '[Li2 Hg4 W2]' _cell_volume [149.0939] _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 0.4966 1 Hg Hg1 2 0.0000 0.0000 0.9958 1 Hg Hg2 2 0.0000 0.5000 0.7586 1 W W3 2 0.0000 0.5000 0.2491 1 ]
ALEX_PBE
agm004336398
PRhBr
data_[P1Rh1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.5433] _cell_length_b [3.5433] _cell_length_c [5.6203] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [PRhBr] _chemical_formula_sum '[P1 Rh1 Br1]' _cell_volume [61.1077] _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 [ P P0 1 0.6667 0.3333 0.4370 1 Rh Rh1 1 0.3333 0.6667 0.6200 1 Br Br2 1 0.0000 0.0000 0.9430 1 ]
ALEX_PBE
agm003377070
Nd4Y3Ge4
data_[Nd8Y6Ge8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.7547] _cell_length_b [8.8936] _cell_length_c [17.6105] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Nd4Y3Ge4] _chemical_formula_sum '[Nd8 Y6 Ge8]' _cell_volume [588.0717] _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 0.0000 0.3262 0.1698 1 Y Y1 4 0.0000 0.5000 0.4062 1 Y Y2 2 0.0000 0.0000 0.5000 1 Ge Ge3 4 0.0000 0.0000 0.2213 1 Ge Ge4 4 0.0000 0.2236 0.0000 1 ]
ALEX_PBE
agm004690887
K3Pr3NbSe8
data_[K9Pr9Nb3Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pr 1.1300 1.8500 1.0600 Nb 1.6000 1.4500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.4663] _cell_length_b [8.4663] _cell_length_c [23.6258] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [K3Pr3NbSe8] _chemical_formula_sum '[K9 Pr9 Nb3 Se24]' _cell_volume [1466.5904] _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 [ K K0 9 0.0000 0.5000 0.5000 1 Pr Pr1 9 0.0000 0.5000 0.0000 1 Nb Nb2 3 -0.0000 -0.0000 0.0000 1 Se Se3 18 0.0314 0.5157 0.7322 1 Se Se4 6 0.0000 0.0000 0.2616 1 ]
ALEX_PBE
agm002445463
SrGeCl3
data_[Sr1Ge1Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ge 2.0100 1.2500 0.7700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.3036] _cell_length_b [5.3036] _cell_length_c [5.3036] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SrGeCl3] _chemical_formula_sum '[Sr1 Ge1 Cl3]' _cell_volume [149.1791] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.0000 1 Ge Ge1 1 0.5000 0.5000 0.5000 1 Cl Cl2 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004323787
TcW2Au
data_[Tc1W2Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 W 2.3600 1.3500 0.7667 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9676] _cell_length_b [3.9676] _cell_length_c [4.0234] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TcW2Au] _chemical_formula_sum '[Tc1 W2 Au1]' _cell_volume [63.3337] _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 [ Tc Tc0 1 0.0000 0.0000 0.5000 1 W W1 2 0.0000 0.5000 0.0000 1 Au Au2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004531426
Ce2NiAs3Ir4
data_[Ce2Ni1As3Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ni 1.9100 1.3500 0.7400 As 2.1800 1.1500 0.6600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.1493] _cell_length_b [4.1493] _cell_length_c [10.3631] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ce2NiAs3Ir4] _chemical_formula_sum '[Ce2 Ni1 As3 Ir4]' _cell_volume [178.4169] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.5000 0.2586 1 Ni Ni1 1 0.0000 0.0000 0.5000 1 As As2 2 0.0000 0.5000 0.8620 1 As As3 1 0.5000 0.5000 0.5000 1 Ir Ir4 2 0.0000 0.5000 0.6313 1 Ir Ir5 1 0.0000 0.0000 0.0000 1 Ir Ir6 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm001045118
HfZnP
data_[Hf6Zn6P6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zn 1.6500 1.3500 0.8800 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2984] _cell_length_b [4.2984] _cell_length_c [21.1543] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [HfZnP] _chemical_formula_sum '[Hf6 Zn6 P6]' _cell_volume [338.4910] _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 [ Hf Hf0 6 0.0000 0.0000 0.4158 1 Zn Zn1 6 0.0000 0.0000 0.1698 1 P P2 6 0.0000 0.0000 0.2868 1 ]
OQMD
411435
SmY2Zr
data_[Sm4Y8Zr4] 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 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.8303] _cell_length_b [7.8303] _cell_length_c [7.8303] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SmY2Zr] _chemical_formula_sum '[Sm4 Y8 Zr4]' _cell_volume [480.1101] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.0000 0.5000 1 Y Y1 8 0.2500 0.2500 0.2500 1 Zr Zr2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001108825
HoSc3O
data_[Ho1Sc3O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Sc 1.3600 1.6000 0.8850 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6333] _cell_length_b [4.6333] _cell_length_c [4.6333] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [HoSc3O] _chemical_formula_sum '[Ho1 Sc3 O1]' _cell_volume [99.4631] _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 [ Ho Ho0 1 0.5000 0.5000 0.5000 1 Sc Sc1 3 0.0000 0.0000 0.5000 1 O O2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002851107
Mg2AlBr
data_[Mg8Al4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.1041] _cell_length_b [7.1041] _cell_length_c [9.7343] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Mg2AlBr] _chemical_formula_sum '[Mg8 Al4 Br4]' _cell_volume [491.2771] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 8 0.2477 0.2500 0.6250 1 Al Al1 4 0.0000 0.0000 0.5000 1 Br Br2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001412909
DyErLuPa
data_[Dy4Er4Lu4Pa4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 Lu 1.2700 1.7500 1.0010 Pa 1.5000 1.8000 1.0400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7888] _cell_length_b [7.7888] _cell_length_c [7.7888] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [DyErLuPa] _chemical_formula_sum '[Dy4 Er4 Lu4 Pa4]' _cell_volume [472.5095] _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 Er Er1 4 0.0000 0.0000 0.5000 1 Lu Lu2 4 0.2500 0.2500 0.2500 1 Pa Pa3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm005718964
Mo9Ir11Ru4
data_[Mo18Ir22Ru8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 Ir 2.2000 1.3500 0.7650 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [2.7552] _cell_length_b [20.6263] _cell_length_c [12.7260] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Mo9Ir11Ru4] _chemical_formula_sum '[Mo18 Ir22 Ru8]' _cell_volume [723.2090] _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 [ Mo Mo0 4 0.5000 0.0946 0.8912 1 Mo Mo1 4 0.5000 0.0946 0.1166 1 Mo Mo2 4 0.5000 0.2125 0.6064 1 Mo Mo3 4 0.5000 0.2177 0.3929 1 Mo Mo4 2 0.5000 0.0000 0.4535 1 Ir Ir5 4 0.0000 0.1172 0.4995 1 Ir Ir6 4 0.0000 0.1834 0.7825 1 Ir Ir7 4 0.0000 0.1885 0.0014 1 Ir Ir8 4 0.0000 0.1901 0.2152 1 Ru Ru9 4 0.5000 0.0870 0.6753 1 Ru Ru10 4 0.5000 0.0980 0.3232 1 Ir Ir11 2 0.0000 0.0000 0.0092 1 Ir Ir12 2 0.0000 0.0000 0.2342 1 Ir Ir13 2 0.0000 0.0000 0.7945 1 ]
ALEX_PBE
agm002722580
CrCd2P
data_[Cr4Cd8P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cd 1.6900 1.5500 1.0900 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8040] _cell_length_b [6.8040] _cell_length_c [6.8040] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CrCd2P] _chemical_formula_sum '[Cr4 Cd8 P4]' _cell_volume [314.9890] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 4 0.0000 0.0000 0.0000 1 Cd Cd1 8 0.2500 0.2500 0.2500 1 P P2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004840062
Ac2TmThAs4
data_[Ac2Tm1Th1As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tm 1.2500 1.7500 1.0950 Th 1.3000 1.8000 1.0800 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.4940] _cell_length_b [4.3466] _cell_length_c [7.5844] _cell_angle_alpha [90.0000] _cell_angle_beta [109.3346] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Ac2TmThAs4] _chemical_formula_sum '[Ac2 Tm1 Th1 As4]' _cell_volume [233.1187] _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 0.0000 1 Ac Ac1 1 0.5000 0.5000 0.0000 1 Tm Tm2 1 0.5000 0.0000 0.5000 1 Th Th3 1 0.0000 0.5000 0.5000 1 As As4 2 0.2469 0.0000 0.7281 1 As As5 2 0.2617 0.5000 0.2744 1 ]
ALEX_PBE
agm004052345
KCaIn2
data_[K2Ca2In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ca 1.0000 1.8000 1.1400 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.8138] _cell_length_b [5.8060] _cell_length_c [11.8601] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [KCaIn2] _chemical_formula_sum '[K2 Ca2 In4]' _cell_volume [262.6174] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.5193 1 Ca Ca1 2 0.0000 0.5000 0.7203 1 In In2 2 0.0000 0.0000 0.9788 1 In In3 2 0.0000 0.5000 0.2816 1 ]
ALEX_PBE
agm004809830
Tb2PmNdHg4
data_[Tb6Pm3Nd3Hg12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.3528] _cell_length_b [5.3528] _cell_length_c [26.1942] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tb2PmNdHg4] _chemical_formula_sum '[Tb6 Pm3 Nd3 Hg12]' _cell_volume [649.9686] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 6 0.0000 0.0000 0.2499 1 Pm Pm1 3 -0.0000 -0.0000 0.5000 1 Nd Nd2 3 0.0000 0.0000 0.0000 1 Hg Hg3 6 0.0000 0.0000 0.1255 1 Hg Hg4 6 0.0000 0.0000 0.3755 1 ]
OQMD
1115819
Sc2CdNi
data_[Sc8Cd4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Cd 1.6900 1.5500 1.0900 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5705] _cell_length_b [6.5705] _cell_length_c [6.5705] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Sc2CdNi] _chemical_formula_sum '[Sc8 Cd4 Ni4]' _cell_volume [283.6635] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.0000 1 Sc Sc1 4 0.2500 0.2500 0.7500 1 Cd Cd2 4 0.2500 0.2500 0.2500 1 Ni Ni3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002764203
TeMoF2
data_[Te3Mo3F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Mo 2.1600 1.4500 0.7750 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.0833] _cell_length_b [3.0833] _cell_length_c [32.4609] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TeMoF2] _chemical_formula_sum '[Te3 Mo3 F6]' _cell_volume [267.2564] _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 [ Te Te0 3 -0.0000 -0.0000 0.5000 1 Mo Mo1 3 0.0000 0.0000 0.0000 1 F F2 6 0.0000 0.0000 0.9426 1 ]
ALEX_PBE
agm004781994
Tb2NdIrN4
data_[Tb8Nd4Ir4N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Nd 1.1400 1.8500 1.2765 Ir 2.2000 1.3500 0.7650 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.4338] _cell_length_b [11.8370] _cell_length_c [11.6573] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Tb2NdIrN4] _chemical_formula_sum '[Tb8 Nd4 Ir4 N16]' _cell_volume [473.8234] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.0000 0.1305 0.5436 1 Nd Nd1 4 0.0000 0.3842 0.7500 1 Ir Ir2 4 0.0000 0.3551 0.2500 1 N N3 8 0.0000 0.2294 0.1285 1 N N4 4 0.0000 0.0492 0.7500 1 N N5 4 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004037040
MnAs3
data_[Mn1As3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.7281] _cell_length_b [5.3540] _cell_length_c [3.9166] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [MnAs3] _chemical_formula_sum '[Mn1 As3]' _cell_volume [78.1770] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0000 0.5000 0.1903 1 As As1 1 0.0000 0.0000 0.1804 1 As As2 1 0.5000 0.0000 0.6044 1 As As3 1 0.5000 0.5000 0.6916 1 ]
ALEX_PBE
agm003757081
AuBr4Cl
data_[Au4Br16Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Au 2.5400 1.3500 1.0700 Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.3524] _cell_length_b [8.0248] _cell_length_c [6.4934] _cell_angle_alpha [90.0000] _cell_angle_beta [101.6437] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [AuBr4Cl] _chemical_formula_sum '[Au4 Br16 Cl4]' _cell_volume [987.6680] _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 [ Au Au0 4 0.0680 0.5000 0.2446 1 Br Br1 8 0.1324 0.2853 0.4723 1 Br Br2 4 0.0000 0.2846 0.0000 1 Br Br3 4 0.2321 0.0000 0.7895 1 Cl Cl4 4 0.1793 0.0000 0.0531 1 ]
ALEX_PBE
agm001138092
PmThGa2
data_[Pm1Th1Ga2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Th 1.3000 1.8000 1.0800 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4676] _cell_length_b [3.4676] _cell_length_c [8.2426] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PmThGa2] _chemical_formula_sum '[Pm1 Th1 Ga2]' _cell_volume [99.1142] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 1 0.5000 0.5000 0.0000 1 Th Th1 1 0.5000 0.5000 0.5000 1 Ga Ga2 2 0.0000 0.0000 0.2464 1 ]
ALEX_PBE
agm001146971
Pa2TlP
data_[Pa2Tl1P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Tl 1.6200 1.9000 1.3325 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3765] _cell_length_b [3.3765] _cell_length_c [8.0646] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pa2TlP] _chemical_formula_sum '[Pa2 Tl1 P1]' _cell_volume [91.9445] _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 [ Pa Pa0 2 0.0000 0.0000 0.2047 1 Tl Tl1 1 0.5000 0.5000 0.5000 1 P P2 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm005705810
Ti2SiRu3
data_[Ti8Si4Ru12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Si 1.9000 1.1000 0.5400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.2936] _cell_length_b [12.9078] _cell_length_c [6.0340] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ti2SiRu3] _chemical_formula_sum '[Ti8 Si4 Ru12]' _cell_volume [334.4045] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.3325 0.0000 1 Ti Ti1 2 0.0000 0.0000 0.0000 1 Ti Ti2 2 0.0000 0.0000 0.5000 1 Si Si3 4 0.0000 0.3381 0.5000 1 Ru Ru4 8 0.0000 0.1693 0.2581 1 Ru Ru5 4 0.0000 0.5000 0.2515 1 ]
ALEX_PBE
agm004975061
ScTl(SiO3)2
data_[Sc4Tl4Si8O24] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.6040] _cell_length_b [11.8331] _cell_length_c [5.4025] _cell_angle_alpha [90.0000] _cell_angle_beta [108.2053] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [ScTl(SiO3)2] _chemical_formula_sum '[Sc4 Tl4 Si8 O24]' _cell_volume [643.9633] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.2585 0.7500 1 Tl Tl1 4 0.0000 0.0947 0.2500 1 Si Si2 8 0.2169 0.4208 0.1827 1 O O3 8 0.0887 0.3403 0.0723 1 O O4 8 0.1419 0.1484 0.7435 1 O O5 8 0.2189 0.4844 0.4572 1 ]
ALEX_PBE
agm001943602
SmHgSe2
data_[Sm3Hg3Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Hg 2.0000 1.5000 1.2450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2848] _cell_length_b [4.2848] _cell_length_c [25.9170] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SmHgSe2] _chemical_formula_sum '[Sm3 Hg3 Se6]' _cell_volume [412.0833] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 3 -0.0000 -0.0000 0.5000 1 Hg Hg1 3 0.0000 0.0000 0.0000 1 Se Se2 6 0.0000 0.0000 0.8941 1 ]
ALEX_PBE
agm001698985
BiClOF2
data_[Bi1Cl1O1F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0297] _cell_length_b [5.0297] _cell_length_c [3.3650] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BiClOF2] _chemical_formula_sum '[Bi1 Cl1 O1 F2]' _cell_volume [85.1280] _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 0.0000 0.0000 0.5000 1 Cl Cl1 1 0.5000 0.5000 0.0000 1 O O2 1 0.5000 0.5000 0.5000 1 F F3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001122629
NpH2F
data_[Np1H2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 H 2.2000 0.2500 0.0000 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.1065] _cell_length_b [3.1065] _cell_length_c [4.5785] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NpH2F] _chemical_formula_sum '[Np1 H2 F1]' _cell_volume [44.1846] _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 [ Np Np0 1 0.0000 0.0000 0.0000 1 H H1 2 0.5000 0.5000 0.1951 1 F F2 1 0.0000 0.0000 0.5000 1 ]
OQMD
387144
DyPuCr2
data_[Dy4Pu4Cr8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Pu 1.2800 1.7500 0.9675 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5267] _cell_length_b [6.5267] _cell_length_c [6.5267] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [DyPuCr2] _chemical_formula_sum '[Dy4 Pu4 Cr8]' _cell_volume [278.0237] _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 0.5000 1 Pu Pu1 4 0.0000 0.0000 0.0000 1 Cr Cr2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005020108
AcGa2RuRh
data_[Ac2Ga4Ru2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ga 1.8100 1.3000 0.7600 Ru 2.2000 1.3000 0.6610 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.4873] _cell_length_b [4.4873] _cell_length_c [9.9113] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [AcGa2RuRh] _chemical_formula_sum '[Ac2 Ga4 Ru2 Rh2]' _cell_volume [199.5684] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.0000 0.0000 1 Ga Ga1 4 0.0000 0.0000 0.3626 1 Ru Ru2 2 0.0000 0.5000 0.7500 1 Rh Rh3 2 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm005955576
Nd(In2Ni)2
data_[Nd4In16Ni8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 In 1.7800 1.5500 0.9400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [18.3359] _cell_length_b [4.4952] _cell_length_c [7.0294] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Nd(In2Ni)2] _chemical_formula_sum '[Nd4 In16 Ni8]' _cell_volume [579.3809] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.1397 0.2500 0.4781 1 In In1 4 0.0319 0.7500 0.6545 1 In In2 4 0.0723 0.2500 0.9928 1 In In3 4 0.1845 0.7500 0.1764 1 In In4 4 0.1963 0.7500 0.7642 1 Ni Ni5 4 0.0404 0.7500 0.2573 1 Ni Ni6 4 0.2171 0.2500 0.9654 1 ]
ALEX_PBE
agm001444682
SrGePtRh2
data_[Sr1Ge1Pt1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ge 2.0100 1.2500 0.7700 Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8202] _cell_length_b [4.8202] _cell_length_c [5.3776] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrGePtRh2] _chemical_formula_sum '[Sr1 Ge1 Pt1 Rh2]' _cell_volume [124.9442] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.0000 1 Ge Ge1 1 0.0000 0.0000 0.5000 1 Rh Rh2 2 0.0000 0.5000 0.0000 1 Pt Pt3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004260899
TaOs2Cl
data_[Ta4Os8Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Os 2.2000 1.3000 0.6730 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3175] _cell_length_b [6.3175] _cell_length_c [6.3175] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TaOs2Cl] _chemical_formula_sum '[Ta4 Os8 Cl4]' _cell_volume [252.1354] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.2500 0.2500 0.2500 1 Os Os1 4 0.0000 0.0000 0.5000 1 Os Os2 4 0.2500 0.2500 0.7500 1 Cl Cl3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004788013
ThTl(CuS2)2
data_[Th2Tl2Cu4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Tl 1.6200 1.9000 1.3325 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I222] _cell_length_a [6.6539] _cell_length_b [6.9511] _cell_length_c [7.2708] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [23] _chemical_formula_structural [ThTl(CuS2)2] _chemical_formula_sum '[Th2 Tl2 Cu4 S8]' _cell_volume [336.2875] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 2 0.0000 0.0000 0.5000 1 Tl Tl1 2 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.0000 0.5000 0.1850 1 S S3 8 0.2385 0.2796 0.7883 1 ]
ALEX_PBE
agm005452123
MgBr5
data_[Mg1Br5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4914] _cell_length_b [3.4914] _cell_length_c [14.8688] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MgBr5] _chemical_formula_sum '[Mg1 Br5]' _cell_volume [181.2511] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.5000 0.5000 0.0000 1 Br Br1 2 0.0000 0.0000 0.1099 1 Br Br2 2 0.5000 0.5000 0.3711 1 Br Br3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005051956
KSiBiS4
data_[K2Si2Bi2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Si 1.9000 1.1000 0.5400 Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.5804] _cell_length_b [6.7565] _cell_length_c [8.7492] _cell_angle_alpha [90.0000] _cell_angle_beta [107.2614] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [KSiBiS4] _chemical_formula_sum '[K2 Si2 Bi2 S8]' _cell_volume [371.4701] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.2739 0.2500 0.0643 1 Si Si1 2 0.2245 0.7500 0.3244 1 Bi Bi2 2 0.2327 0.2500 0.5450 1 S S3 4 0.0097 0.5036 0.2824 1 S S4 2 0.4181 0.7500 0.5684 1 S S5 2 0.4202 0.7500 0.1713 1 ]
ALEX_PBE
agm001343148
LiPmTmCu
data_[Li4Pm4Tm4Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pm 1.1300 1.8500 1.1100 Tm 1.2500 1.7500 1.0950 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1543] _cell_length_b [7.1543] _cell_length_c [7.1543] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiPmTmCu] _chemical_formula_sum '[Li4 Pm4 Tm4 Cu4]' _cell_volume [366.1850] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 Pm Pm1 4 0.2500 0.2500 0.7500 1 Tm Tm2 4 0.2500 0.2500 0.2500 1 Cu Cu3 4 0.0000 0.0000 0.0000 1 ]
OQMD
1737024
Hg(IrS2)2
data_[Hg2Ir4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Ir 2.2000 1.3500 0.7650 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [5.9871] _cell_length_b [5.9871] _cell_length_c [9.2509] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [Hg(IrS2)2] _chemical_formula_sum '[Hg2 Ir4 S8]' _cell_volume [331.6049] _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 [ Hg Hg0 2 0.0000 0.0000 0.0000 1 Ir Ir1 2 0.0000 0.0000 0.5000 1 Ir Ir2 2 0.0000 0.5000 0.7500 1 S S3 8 0.1995 0.7675 0.6382 1 ]
ALEX_PBE
agm006129383
Nd12Co6Ag
data_[Nd24Co12Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Co 1.8800 1.3500 0.7683 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Im-3] _cell_length_a [9.9830] _cell_length_b [9.9830] _cell_length_c [9.9830] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [204] _chemical_formula_structural [Nd12Co6Ag] _chemical_formula_sum '[Nd24 Co12 Ag2]' _cell_volume [994.8952] _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 24 0.0000 0.3056 0.1938 1 Co Co1 12 0.0000 0.1117 0.5000 1 Ag Ag2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005902697
SmZnNi3
data_[Sm4Zn4Ni12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Zn 1.6500 1.3500 0.8800 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [4.9723] _cell_length_b [6.7587] _cell_length_c [9.2273] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [SmZnNi3] _chemical_formula_sum '[Sm4 Zn4 Ni12]' _cell_volume [310.1003] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.0000 0.5000 1 Zn Zn1 4 0.0000 0.2500 0.0276 1 Ni Ni2 8 0.0000 0.0635 0.8040 1 Ni Ni3 4 0.2500 0.2500 0.2500 1 ]
ALEX_SCAN
agm003160579
SrZnPt
data_[Sr1Zn1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zn 1.6500 1.3500 0.8800 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.3378] _cell_length_b [4.3378] _cell_length_c [4.2093] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [SrZnPt] _chemical_formula_sum '[Sr1 Zn1 Pt1]' _cell_volume [68.5933] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.0000 1 Zn Zn1 1 0.6667 0.3333 0.5000 1 Pt Pt2 1 0.3333 0.6667 0.5000 1 ]
ALEX_SCAN
agm005441730
Te4PW
data_[Te16P4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 P 2.1900 1.0000 0.5500 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.5210] _cell_length_b [8.5210] _cell_length_c [8.5210] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Te4PW] _chemical_formula_sum '[Te16 P4 W4]' _cell_volume [618.6803] _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 [ Te Te0 16 0.1246 0.1246 0.3754 1 P P1 4 0.0000 0.0000 0.0000 1 W W2 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm005926456
Pr2Nd2Ag
data_[Pr4Nd4Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.7194] _cell_length_b [3.7194] _cell_length_c [23.3362] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Pr2Nd2Ag] _chemical_formula_sum '[Pr4 Nd4 Ag2]' _cell_volume [322.8318] _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 0.0000 0.0000 0.1943 1 Nd Nd1 4 0.0000 0.0000 0.4176 1 Ag Ag2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005856679
ErRuO4
data_[Er4Ru4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.5415] _cell_length_b [5.2509] _cell_length_c [7.3815] _cell_angle_alpha [90.0000] _cell_angle_beta [99.2185] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [ErRuO4] _chemical_formula_sum '[Er4 Ru4 O16]' _cell_volume [288.5304] _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 [ Er Er0 4 0.1463 0.2158 0.3926 1 Ru Ru1 4 0.3417 0.7303 0.1979 1 O O2 4 0.1110 0.5129 0.1729 1 O O3 4 0.1810 0.0077 0.1225 1 O O4 4 0.3327 0.6296 0.9435 1 O O5 4 0.4351 0.1027 0.8096 1 ]
ALEX_PBE
agm005612907
K3Cr2Cl9
data_[K3Cr2Cl9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cr 1.6600 1.4000 0.9400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.9415] _cell_length_b [6.9415] _cell_length_c [8.6588] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [K3Cr2Cl9] _chemical_formula_sum '[K3 Cr2 Cl9]' _cell_volume [361.3208] _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 2 0.3333 0.6667 0.3507 1 K K1 1 0.0000 0.0000 0.0000 1 Cr Cr2 2 0.3333 0.6667 0.8278 1 Cl Cl3 6 0.1753 0.8247 0.6831 1 Cl Cl4 3 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001957296
HoBeAu2
data_[Ho3Be3Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Be 1.5700 1.0500 0.5900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.1818] _cell_length_b [4.1818] _cell_length_c [15.1936] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [HoBeAu2] _chemical_formula_sum '[Ho3 Be3 Au6]' _cell_volume [230.0953] _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 [ Ho Ho0 3 0.0000 0.0000 0.0000 1 Be Be1 3 -0.0000 -0.0000 0.5000 1 Au Au2 6 0.0000 0.0000 0.2172 1 ]
ALEX_PBE
agm003672767
Ce5PmPt5
data_[Ce10Pm2Pt10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pm 1.1300 1.8500 1.1100 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.0565] _cell_length_b [5.8350] _cell_length_c [8.3035] _cell_angle_alpha [90.0000] _cell_angle_beta [108.4840] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ce5PmPt5] _chemical_formula_sum '[Ce10 Pm2 Pt10]' _cell_volume [599.9623] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.1676 0.5000 0.3306 1 Ce Ce1 4 0.1709 0.5000 0.8400 1 Ce Ce2 2 0.0000 0.0000 0.5000 1 Pm Pm3 2 0.0000 0.0000 0.0000 1 Pt Pt4 4 0.1663 0.0000 0.8259 1 Pt Pt5 4 0.1686 0.0000 0.3414 1 Pt Pt6 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004096673
CrTc2Ag
data_[Cr1Tc2Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Tc 1.9000 1.3500 0.7417 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [4.7175] _cell_length_b [2.7828] _cell_length_c [4.7549] _cell_angle_alpha [90.0000] _cell_angle_beta [108.7321] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [CrTc2Ag] _chemical_formula_sum '[Cr1 Tc2 Ag1]' _cell_volume [59.1142] _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 [ Cr Cr0 1 0.5000 0.0000 0.0000 1 Tc Tc1 1 0.0000 0.0000 0.5000 1 Tc Tc2 1 0.5000 0.5000 0.5000 1 Ag Ag3 1 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003958995
ZnOsCl
data_[Zn4Os4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Os 2.2000 1.3000 0.6730 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.9932] _cell_length_b [5.9932] _cell_length_c [5.9932] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZnOsCl] _chemical_formula_sum '[Zn4 Os4 Cl4]' _cell_volume [215.2649] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.0000 0.0000 0.0000 1 Os Os1 4 0.2500 0.2500 0.7500 1 Cl Cl2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004542791
La2Ce(TeN)2
data_[La4Ce2Te4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ce 1.1200 1.8500 1.0800 Te 2.1000 1.4000 1.2933 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.5132] _cell_length_b [4.5132] _cell_length_c [16.7550] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [La2Ce(TeN)2] _chemical_formula_sum '[La4 Ce2 Te4 N4]' _cell_volume [341.2878] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.3920 1 Ce Ce1 2 0.0000 0.0000 0.0000 1 Te Te2 4 0.0000 0.0000 0.1857 1 N N3 4 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001359866
NpZnGaAu
data_[Np4Zn4Ga4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7701] _cell_length_b [6.7701] _cell_length_c [6.7701] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NpZnGaAu] _chemical_formula_sum '[Np4 Zn4 Ga4 Au4]' _cell_volume [310.3029] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Np Np0 4 0.0000 0.0000 0.5000 1 Zn Zn1 4 0.2500 0.2500 0.7500 1 Ga Ga2 4 0.2500 0.2500 0.2500 1 Au Au3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001640413
SrCdCuHg2
data_[Sr1Cd1Cu1Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cd 1.6900 1.5500 1.0900 Cu 1.9000 1.3500 0.8200 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1327] _cell_length_b [5.1327] _cell_length_c [5.0730] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrCdCuHg2] _chemical_formula_sum '[Sr1 Cd1 Cu1 Hg2]' _cell_volume [133.6455] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.5000 1 Cd Cd1 1 0.5000 0.5000 0.5000 1 Cu Cu2 1 0.5000 0.5000 0.0000 1 Hg Hg3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001531631
RbBiPdBr2
data_[Rb1Bi1Pd1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Bi 2.0200 1.6000 1.0350 Pd 2.2000 1.4000 0.8462 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.1652] _cell_length_b [6.1652] _cell_length_c [5.3358] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbBiPdBr2] _chemical_formula_sum '[Rb1 Bi1 Pd1 Br2]' _cell_volume [202.8095] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.0000 1 Bi Bi1 1 0.5000 0.5000 0.5000 1 Pd Pd2 1 0.0000 0.0000 0.5000 1 Br Br3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002719847
ScReO2
data_[Sc4Re4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.5843] _cell_length_b [5.5843] _cell_length_c [5.5843] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ScReO2] _chemical_formula_sum '[Sc4 Re4 O8]' _cell_volume [174.1431] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.0000 1 Re Re1 4 0.0000 0.0000 0.5000 1 O O2 8 0.2500 0.2500 0.2500 1 ]
OQMD
1046643
CrCu2Pd
data_[Cr4Cu8Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0209] _cell_length_b [6.0209] _cell_length_c [6.0209] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CrCu2Pd] _chemical_formula_sum '[Cr4 Cu8 Pd4]' _cell_volume [218.2651] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 4 0.0000 0.0000 0.0000 1 Cu Cu1 4 0.0000 0.0000 0.5000 1 Cu Cu2 4 0.2500 0.2500 0.2500 1 Pd Pd3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm001300990
AcPuPtAu
data_[Ac4Pu4Pt4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pu 1.2800 1.7500 0.9675 Pt 2.2800 1.3500 0.8050 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4385] _cell_length_b [7.4385] _cell_length_c [7.4385] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcPuPtAu] _chemical_formula_sum '[Ac4 Pu4 Pt4 Au4]' _cell_volume [411.5884] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0000 0.0000 1 Pu Pu1 4 0.0000 0.0000 0.5000 1 Pt Pt2 4 0.2500 0.2500 0.7500 1 Au Au3 4 0.2500 0.2500 0.2500 1 ]
OQMD
416858
LaHf2Ru
data_[La4Hf8Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Hf 1.3000 1.5500 0.8500 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8897] _cell_length_b [6.8897] _cell_length_c [6.8897] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LaHf2Ru] _chemical_formula_sum '[La4 Hf8 Ru4]' _cell_volume [327.0381] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.5000 1 Hf Hf1 8 0.2500 0.2500 0.2500 1 Ru Ru2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001104685
DyTm3Fe
data_[Dy1Tm3Fe1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.1896] _cell_length_b [5.1896] _cell_length_c [5.1896] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [DyTm3Fe] _chemical_formula_sum '[Dy1 Tm3 Fe1]' _cell_volume [139.7624] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 1 0.5000 0.5000 0.5000 1 Tm Tm1 3 0.0000 0.0000 0.5000 1 Fe Fe2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005632208
Pr2CoRh
data_[Pr4Co2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Co 1.8800 1.3500 0.7683 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.9094] _cell_length_b [4.0596] _cell_length_c [8.1151] _cell_angle_alpha [90.0000] _cell_angle_beta [110.0901] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Pr2CoRh] _chemical_formula_sum '[Pr4 Co2 Rh2]' _cell_volume [182.8340] _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 0.2142 0.2500 0.4327 1 Pr Pr1 2 0.2149 0.2500 0.9246 1 Co Co2 2 0.3567 0.7500 0.7142 1 Rh Rh3 2 0.3571 0.7500 0.2142 1 ]
ALEX_PBE
agm003315919
Pm5(CuHg)2
data_[Pm20Cu8Hg8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Cu 1.9000 1.3500 0.8200 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [17.0378] _cell_length_b [7.2653] _cell_length_c [7.8914] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Pm5(CuHg)2] _chemical_formula_sum '[Pm20 Cu8 Hg8]' _cell_volume [976.8309] _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 16 0.1306 0.1756 0.1785 1 Pm Pm1 4 0.0000 0.0000 0.5000 1 Cu Cu2 8 0.0000 0.1121 0.8766 1 Hg Hg3 8 0.2202 0.0000 0.5000 1 ]
ALEX_PBE
agm001109082
Ho3TlP
data_[Ho3Tl1P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Tl 1.6200 1.9000 1.3325 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.2200] _cell_length_b [5.2200] _cell_length_c [5.2200] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Ho3TlP] _chemical_formula_sum '[Ho3 Tl1 P1]' _cell_volume [142.2330] _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 [ Ho Ho0 3 0.0000 0.0000 0.5000 1 Tl Tl1 1 0.5000 0.5000 0.5000 1 P P2 1 0.0000 0.0000 0.0000 1 ]
OQMD
738498
LiTcRh2
data_[Li4Tc4Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tc 1.9000 1.3500 0.7417 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0242] _cell_length_b [6.0242] _cell_length_c [6.0242] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiTcRh2] _chemical_formula_sum '[Li4 Tc4 Rh8]' _cell_volume [218.6242] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2500 0.2500 0.7500 1 Tc Tc1 4 0.0000 0.0000 0.0000 1 Rh Rh2 4 0.0000 0.0000 0.5000 1 Rh Rh3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004231917
Be2CuBr
data_[Be8Cu4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Cu 1.9000 1.3500 0.8200 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2178] _cell_length_b [6.2178] _cell_length_c [6.2178] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Be2CuBr] _chemical_formula_sum '[Be8 Cu4 Br4]' _cell_volume [240.3822] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.0000 0.0000 0.0000 1 Be Be1 4 0.2500 0.2500 0.7500 1 Cu Cu2 4 0.2500 0.2500 0.2500 1 Br Br3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003425250
AcSi2Tc3
data_[Ac4Si8Tc12] 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 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.7196] _cell_length_b [4.1556] _cell_length_c [7.7344] _cell_angle_alpha [90.0000] _cell_angle_beta [116.1399] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [AcSi2Tc3] _chemical_formula_sum '[Ac4 Si8 Tc12]' _cell_volume [453.5762] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.1443 0.0000 0.5578 1 Si Si1 4 0.0244 0.5000 0.6981 1 Tc Tc2 4 0.0452 0.0000 0.8959 1 Tc Tc3 4 0.0843 0.5000 0.1397 1 Si Si4 4 0.1903 0.0000 0.1879 1 Tc Tc5 4 0.1988 0.5000 0.9695 1 ]
OQMD
562506
TbGdTi2
data_[Tb4Gd4Ti8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Gd 1.2000 1.8000 1.0750 Ti 1.5400 1.4000 0.8517 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2365] _cell_length_b [7.2365] _cell_length_c [7.2365] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TbGdTi2] _chemical_formula_sum '[Tb4 Gd4 Ti8]' _cell_volume [378.9461] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.0000 1 Gd Gd1 4 0.0000 0.0000 0.5000 1 Ti Ti2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005133550
Mg2InSi2Pd5
data_[Mg4In2Si4Pd10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 In 1.7800 1.5500 0.9400 Si 1.9000 1.1000 0.5400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.7683] _cell_length_b [9.7683] _cell_length_c [3.4913] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Mg2InSi2Pd5] _chemical_formula_sum '[Mg4 In2 Si4 Pd10]' _cell_volume [333.1349] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.1725 0.3275 0.0000 1 In In1 2 0.0000 0.0000 0.0000 1 Si Si2 4 0.1262 0.6262 0.0000 1 Pd Pd3 8 0.0724 0.7884 0.5000 1 Pd Pd4 2 0.0000 0.5000 0.5000 1 ]
ALEX_SCAN
agm004057248
LaAg2W
data_[La2Ag4W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ag 1.9300 1.6000 1.0867 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.9178] _cell_length_b [5.2843] _cell_length_c [10.2414] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [LaAg2W] _chemical_formula_sum '[La2 Ag4 W2]' _cell_volume [157.9072] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.5076 1 Ag Ag1 2 0.0000 0.0000 0.9973 1 Ag Ag2 2 0.0000 0.5000 0.7308 1 W W3 2 0.0000 0.5000 0.2644 1 ]
ALEX_PBE
agm005052608
CeTlCuSe4
data_[Ce2Tl2Cu2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Tl 1.6200 1.9000 1.3325 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.2759] _cell_length_b [5.6284] _cell_length_c [9.5131] _cell_angle_alpha [90.0000] _cell_angle_beta [108.0696] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [CeTlCuSe4] _chemical_formula_sum '[Ce2 Tl2 Cu2 Se8]' _cell_volume [370.3603] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.2727 0.2500 0.0558 1 Tl Tl1 2 0.2744 0.2500 0.5387 1 Cu Cu2 2 0.2521 0.7500 0.8235 1 Se Se3 4 0.0234 0.5125 0.2105 1 Se Se4 2 0.4202 0.7500 0.0850 1 Se Se5 2 0.4371 0.7500 0.6571 1 ]
ALEX_PBE
agm006065030
Zr4BI5
data_[Zr8B2I10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 B 2.0400 0.8500 0.4100 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.8940] _cell_length_b [3.8334] _cell_length_c [8.3051] _cell_angle_alpha [90.0000] _cell_angle_beta [102.8024] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Zr4BI5] _chemical_formula_sum '[Zr8 B2 I10]' _cell_volume [586.5771] _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 [ Zr Zr0 4 0.0015 0.0000 0.3192 1 Zr Zr1 4 0.1229 0.5000 0.5581 1 B B2 2 0.0000 0.5000 0.5000 1 I I3 4 0.1578 0.0000 0.8319 1 I I4 4 0.1627 0.0000 0.3249 1 I I5 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004506899
Ca2Ge4IrPt3
data_[Ca2Ge4Ir1Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ge 2.0100 1.2500 0.7700 Ir 2.2000 1.3500 0.7650 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.1860] _cell_length_b [4.1860] _cell_length_c [10.7538] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ca2Ge4IrPt3] _chemical_formula_sum '[Ca2 Ge4 Ir1 Pt3]' _cell_volume [188.4350] _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 0.7497 1 Ge Ge1 2 0.0000 0.5000 0.1326 1 Ge Ge2 1 0.0000 0.0000 0.5000 1 Ge Ge3 1 0.5000 0.5000 0.5000 1 Ir Ir4 1 0.0000 0.0000 0.0000 1 Pt Pt5 2 0.0000 0.5000 0.3631 1 Pt Pt6 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm003087355
KTcPt
data_[K2Tc2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tc 1.9000 1.3500 0.7417 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [2.9156] _cell_length_b [2.9155] _cell_length_c [14.7287] _cell_angle_alpha [90.7454] _cell_angle_beta [91.4770] _cell_angle_gamma [89.9995] _symmetry_Int_Tables_number [2] _chemical_formula_structural [KTcPt] _chemical_formula_sum '[K2 Tc2 Pt2]' _cell_volume [125.1457] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.2963 0.2735 0.3543 1 Tc Tc1 2 0.2575 0.2537 0.0574 1 Pt Pt2 2 0.2261 0.2379 0.8164 1 ]
ALEX_PBE
agm001426218
NaSrY2Tl
data_[Na1Sr1Y2Tl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sr 0.9500 2.0000 1.3200 Y 1.2200 1.8000 1.0400 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.9078] _cell_length_b [5.9078] _cell_length_c [5.8415] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaSrY2Tl] _chemical_formula_sum '[Na1 Sr1 Y2 Tl1]' _cell_volume [203.8770] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.5000 0.5000 0.5000 1 Sr Sr1 1 0.0000 0.0000 0.5000 1 Y Y2 2 0.0000 0.5000 0.0000 1 Tl Tl3 1 0.5000 0.5000 0.0000 1 ]
ALEX_SCAN
agm003235342
Cu2PCl4
data_[Cu8P4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.8937] _cell_length_b [9.2606] _cell_length_c [6.5102] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Cu2PCl4] _chemical_formula_sum '[Cu8 P4 Cl16]' _cell_volume [717.0480] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 4 0.0479 0.2500 0.6245 1 Cu Cu1 4 0.2360 0.2500 0.1124 1 P P2 4 0.2081 0.2500 0.4509 1 Cl Cl3 8 0.2047 0.5780 0.0726 1 Cl Cl4 4 0.0759 0.2500 0.9512 1 Cl Cl5 4 0.0808 0.7500 0.6080 1 ]
ALEX_PBE
agm003675575
Ce5SnRu6
data_[Ce10Sn2Ru12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Sn 1.9600 1.4500 0.8300 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.1196] _cell_length_b [14.0699] _cell_length_c [5.0386] _cell_angle_alpha [90.0000] _cell_angle_beta [119.5115] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ce5SnRu6] _chemical_formula_sum '[Ce10 Sn2 Ru12]' _cell_volume [500.9409] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.1478 0.5000 1 Ce Ce1 4 0.0000 0.3226 0.0000 1 Ce Ce2 2 0.0000 0.5000 0.5000 1 Sn Sn3 2 0.0000 0.0000 0.0000 1 Ru Ru4 8 0.2149 0.8276 0.2698 1 Ru Ru5 4 0.1927 0.5000 0.0619 1 ]
ALEX_PBE
agm005166850
Tb2Pr5ErTm
data_[Tb8Pr20Er4Tm4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [5.6536] _cell_length_b [20.6395] _cell_length_c [10.7176] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Tb2Pr5ErTm] _chemical_formula_sum '[Tb8 Pr20 Er4 Tm4]' _cell_volume [1250.6188] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.3858 0.8042 1 Tb Tb1 4 0.0000 0.3864 0.2394 1 Pr Pr2 4 0.0000 0.0140 0.2463 1 Pr Pr3 4 0.0000 0.1194 0.5194 1 Pr Pr4 4 0.0000 0.2046 0.2071 1 Pr Pr5 4 0.0000 0.2217 0.8144 1 Pr Pr6 4 0.0000 0.4852 0.5140 1 Er Er7 4 0.0000 0.0951 0.9686 1 Tm Tm8 4 0.0000 0.3021 0.5107 1 ]
ALEX_PBE
agm004728486
Pm3Nd4ScS8
data_[Pm9Nd12Sc3S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 Sc 1.3600 1.6000 0.8850 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.0215] _cell_length_b [8.0215] _cell_length_c [19.7257] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pm3Nd4ScS8] _chemical_formula_sum '[Pm9 Nd12 Sc3 S24]' _cell_volume [1099.1874] _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 9 0.0000 0.5000 0.0000 1 Nd Nd1 9 0.0000 0.5000 0.5000 1 Nd Nd2 3 -0.0000 -0.0000 0.5000 1 Sc Sc3 3 -0.0000 -0.0000 0.0000 1 S S4 18 0.0136 0.5068 0.7455 1 S S5 6 0.0000 0.0000 0.2511 1 ]
ALEX_PBE
agm003510157
Pm2PrHo7
data_[Pm4Pr2Ho14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [8.5816] _cell_length_b [17.6114] _cell_length_c [5.1155] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Pm2PrHo7] _chemical_formula_sum '[Pm4 Pr2 Ho14]' _cell_volume [773.1185] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.2987 0.5000 1 Pr Pr1 2 0.0000 0.0000 0.0000 1 Ho Ho2 8 0.1811 0.8921 0.5000 1 Ho Ho3 4 0.0000 0.1967 0.0000 1 Ho Ho4 2 0.0000 0.5000 0.5000 1 ]
OQMD
1471604
PCS4
data_[P2C2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.5539] _cell_length_b [5.5970] _cell_length_c [9.9226] _cell_angle_alpha [77.8305] _cell_angle_beta [87.1376] _cell_angle_gamma [60.5458] _symmetry_Int_Tables_number [2] _chemical_formula_structural [PCS4] _chemical_formula_sum '[P2 C2 S8]' _cell_volume [262.0206] _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 0.3187 0.1270 0.3282 1 C C1 2 0.3555 0.4985 0.7159 1 S S2 2 0.0394 0.5132 0.7927 1 S S3 2 0.2986 0.5490 0.5312 1 S S4 2 0.3610 0.8462 0.1979 1 S S5 2 0.3930 0.7619 0.7847 1 ]
ALEX_PBE
agm004696237
Ca3Pm3MnS8
data_[Ca9Pm9Mn3S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pm 1.1300 1.8500 1.1100 Mn 1.5500 1.4000 0.6483 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.9816] _cell_length_b [7.9816] _cell_length_c [19.7668] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ca3Pm3MnS8] _chemical_formula_sum '[Ca9 Pm9 Mn3 S24]' _cell_volume [1090.5431] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 9 0.0000 0.5000 0.5000 1 Pm Pm1 9 0.0000 0.5000 0.0000 1 Mn Mn2 3 -0.0000 -0.0000 0.0000 1 S S3 18 0.0171 0.5086 0.7448 1 S S4 6 0.0000 0.0000 0.2494 1 ]
ALEX_PBE
agm003357577
Ti3(AlPd4)2
data_[Ti9Al6Pd24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Al 1.6100 1.2500 0.6750 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.2457] _cell_length_b [5.2457] _cell_length_c [27.2803] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ti3(AlPd4)2] _chemical_formula_sum '[Ti9 Al6 Pd24]' _cell_volume [650.1176] _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 [ Ti Ti0 6 0.0000 0.0000 0.1905 1 Ti Ti1 3 0.0000 0.0000 0.0000 1 Al Al2 6 0.0000 0.0000 0.3696 1 Pd Pd3 18 0.0012 0.5006 0.7769 1 Pd Pd4 6 0.0000 0.0000 0.2827 1 ]