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8.78k
ALEX_PBE
agm002983123
Ca2V2H
data_[Ca4V4H2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 V 1.6300 1.3500 0.7775 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.5725] _cell_length_b [8.5725] _cell_length_c [3.4518] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ca2V2H] _chemical_formula_sum '[Ca4 V4 H2]' _cell_volume [253.6649] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.2079 0.7079 0.5000 1 V V1 4 0.0753 0.4247 0.0000 1 H H2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002884727
Tc2PtS
data_[Tc8Pt4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Pt 2.2800 1.3500 0.8050 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.3817] _cell_length_b [5.3817] _cell_length_c [10.9621] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Tc2PtS] _chemical_formula_sum '[Tc8 Pt4 S4]' _cell_volume [317.4920] _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 [ Tc Tc0 8 0.2142 0.2500 0.6250 1 Pt Pt1 4 0.0000 0.0000 0.0000 1 S S2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003740013
SmGa4Tc
data_[Sm2Ga8Tc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ga 1.8100 1.3000 0.7600 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.5089] _cell_length_b [6.2878] _cell_length_c [7.7015] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [SmGa4Tc] _chemical_formula_sum '[Sm2 Ga8 Tc2]' _cell_volume [218.3434] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.0000 0.0000 1 Ga Ga1 8 0.0000 0.2160 0.3388 1 Tc Tc2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005055278
LiTlFeI4
data_[Li2Tl2Fe2I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tl 1.6200 1.9000 1.3325 Fe 1.8300 1.4000 0.8525 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [7.5563] _cell_length_b [7.5563] _cell_length_c [11.3108] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [LiTlFeI4] _chemical_formula_sum '[Li2 Tl2 Fe2 I8]' _cell_volume [645.8210] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.5000 1 Tl Tl1 2 0.0000 0.0000 0.0000 1 Fe Fe2 2 0.0000 0.5000 0.7500 1 I I3 8 0.1758 0.2519 0.6359 1 ]
QE_TB
JQE-802990
TcBr
data_[Tc2Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.0836] _cell_length_b [3.8978] _cell_length_c [3.2359] _cell_angle_alpha [90.0000] _cell_angle_beta [115.0306] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TcBr] _chemical_formula_sum '[Tc2 Br2]' _cell_volume [69.5243] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 2 0.0000 0.0000 0.0000 1 Br Br1 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm006138671
Mg5HIr3
data_[Mg10H2Ir6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 H 2.2000 0.2500 0.0000 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.3981] _cell_length_b [6.3468] _cell_length_c [7.2751] _cell_angle_alpha [90.0000] _cell_angle_beta [115.5492] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Mg5HIr3] _chemical_formula_sum '[Mg10 H2 Ir6]' _cell_volume [266.5361] _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 8 0.1194 0.7543 0.2391 1 Mg Mg1 2 0.0000 0.5000 0.5000 1 Ir Ir2 4 0.2280 0.5000 0.9953 1 H H3 2 0.0000 0.0000 0.0000 1 Ir Ir4 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002044773
HgCF2
data_[Hg2C2F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 C 2.5500 0.7000 0.3000 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.6896] _cell_length_b [4.9262] _cell_length_c [6.7869] _cell_angle_alpha [88.6434] _cell_angle_beta [73.5254] _cell_angle_gamma [79.1277] _symmetry_Int_Tables_number [2] _chemical_formula_structural [HgCF2] _chemical_formula_sum '[Hg2 C2 F4]' _cell_volume [147.5821] _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 0.3679 0.8322 0.8004 1 C C1 2 0.4566 0.4853 0.4158 1 F F2 2 0.2121 0.1762 0.9986 1 F F3 2 0.2303 0.6833 0.3806 1 ]
ALEX_PBE
agm006113445
Y5Cd4Pb
data_[Y5Cd4Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Cd 1.6900 1.5500 1.0900 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7703] _cell_length_b [3.7703] _cell_length_c [18.8282] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Y5Cd4Pb] _chemical_formula_sum '[Y5 Cd4 Pb1]' _cell_volume [267.6411] _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 2 0.5000 0.5000 0.1061 1 Y Y1 2 0.5000 0.5000 0.3024 1 Y Y2 1 0.5000 0.5000 0.5000 1 Cd Cd3 2 0.0000 0.0000 0.2070 1 Cd Cd4 2 0.0000 0.0000 0.4002 1 Pb Pb5 1 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm001748831
CaRhNO2
data_[Ca1Rh1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Rh 2.2800 1.3500 0.7450 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1843] _cell_length_b [4.1843] _cell_length_c [4.4030] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaRhNO2] _chemical_formula_sum '[Ca1 Rh1 N1 O2]' _cell_volume [77.0894] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.0000 1 Rh Rh1 1 0.5000 0.5000 0.5000 1 N N2 1 0.0000 0.0000 0.5000 1 O O3 2 0.0000 0.5000 0.0000 1 ]
MP
mp-1222273
LiYSe2
data_[Li1Y1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0930] _cell_length_b [4.0930] _cell_length_c [5.5750] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiYSe2] _chemical_formula_sum '[Li1 Y1 Se2]' _cell_volume [93.3982] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.0000 1 Y Y1 1 0.5000 0.5000 0.5000 1 Se Se2 1 0.0000 0.0000 0.5000 1 Se Se3 1 0.5000 0.5000 0.0000 1 ]
OQMD
1068534
PuMnNO
data_[Pu2Mn2N2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Mn 1.5500 1.4000 0.6483 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [3.5243] _cell_length_b [5.7114] _cell_length_c [5.8852] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [PuMnNO] _chemical_formula_sum '[Pu2 Mn2 N2 O2]' _cell_volume [118.4618] _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 [ Pu Pu0 2 0.0000 0.1992 0.9599 1 Mn Mn1 2 0.5000 0.2605 0.4818 1 N N2 2 0.5000 0.0373 0.2064 1 O O3 2 0.0000 0.4162 0.5980 1 ]
OQMD
405112
Cu2TcAu
data_[Cu8Tc4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Tc 1.9000 1.3500 0.7417 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0398] _cell_length_b [6.0398] _cell_length_c [6.0398] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cu2TcAu] _chemical_formula_sum '[Cu8 Tc4 Au4]' _cell_volume [220.3226] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 8 0.2500 0.2500 0.2500 1 Tc Tc1 4 0.0000 0.0000 0.0000 1 Au Au2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004502947
Ba2Al3HgAu12
data_[Ba6Al9Hg3Au36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Al 1.6100 1.2500 0.6750 Hg 2.0000 1.5000 1.2450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.8188] _cell_length_b [8.8188] _cell_length_c [20.6582] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ba2Al3HgAu12] _chemical_formula_sum '[Ba6 Al9 Hg3 Au36]' _cell_volume [1391.3614] _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 [ Ba Ba0 6 0.0000 0.0000 0.3869 1 Al Al1 9 0.0000 0.5000 0.5000 1 Hg Hg2 3 0.0000 0.0000 0.0000 1 Au Au3 18 0.0056 0.5028 0.3790 1 Au Au4 18 0.0248 0.5124 0.8590 1 ]
ALEX_PBE
agm004943845
Ba2LiPrHg6
data_[Ba2Li1Pr1Hg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Li 0.9800 1.4500 0.9000 Pr 1.1300 1.8500 1.0600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.9985] _cell_length_b [7.3229] _cell_length_c [8.1169] _cell_angle_alpha [84.4653] _cell_angle_beta [64.7065] _cell_angle_gamma [62.5140] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Ba2LiPrHg6] _chemical_formula_sum '[Ba2 Li1 Pr1 Hg6]' _cell_volume [331.0116] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.4393 0.8216 0.2700 1 Li Li1 1 0.0000 0.0000 0.0000 1 Pr Pr2 1 0.0000 0.5000 0.5000 1 Hg Hg3 2 0.0783 0.6144 0.1031 1 Hg Hg4 2 0.1021 0.7484 0.7097 1 Hg Hg5 2 0.4832 0.7217 0.8196 1 ]
ALEX_PBE
agm001467282
HfCd2SnI
data_[Hf1Cd2Sn1I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Cd 1.6900 1.5500 1.0900 Sn 1.9600 1.4500 0.8300 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.6849] _cell_length_b [5.6849] _cell_length_c [5.4195] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfCd2SnI] _chemical_formula_sum '[Hf1 Cd2 Sn1 I1]' _cell_volume [175.1517] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.0000 0.0000 0.0000 1 Cd Cd1 2 0.0000 0.5000 0.0000 1 Sn Sn2 1 0.5000 0.5000 0.5000 1 I I3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004562110
Pr4Ho2Er2Tm
data_[Pr8Ho4Er4Tm2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.2966] _cell_length_b [5.0896] _cell_length_c [8.0537] _cell_angle_alpha [90.0000] _cell_angle_beta [108.4762] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr4Ho2Er2Tm] _chemical_formula_sum '[Pr8 Ho4 Er4 Tm2]' _cell_volume [594.6841] _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 0.0534 0.5000 0.3302 1 Pr Pr1 4 0.2229 0.0000 0.3315 1 Ho Ho2 4 0.1671 0.5000 0.9996 1 Er Er3 4 0.1114 0.0000 0.6709 1 Tm Tm4 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005840441
Fe2HgBr8
data_[Fe4Hg2Br16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Hg 2.0000 1.5000 1.2450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.3472] _cell_length_b [9.6796] _cell_length_c [6.5846] _cell_angle_alpha [90.0000] _cell_angle_beta [94.8047] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Fe2HgBr8] _chemical_formula_sum '[Fe4 Hg2 Br16]' _cell_volume [847.7000] _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 [ Fe Fe0 4 0.1863 0.0000 0.6410 1 Hg Hg1 2 0.0000 0.0000 0.0000 1 Br Br2 8 0.0992 0.1962 0.7629 1 Br Br3 4 0.1467 0.5000 0.2422 1 Br Br4 4 0.1820 0.0000 0.2796 1 ]
ALEX_PBE
agm006122120
Nd6SeS5
data_[Nd12Se2S10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.0901] _cell_length_b [12.3135] _cell_length_c [7.0957] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5456] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd6SeS5] _chemical_formula_sum '[Nd12 Se2 S10]' _cell_volume [583.7915] _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 0.2427 0.3288 0.7400 1 Nd Nd1 4 0.2441 0.5000 0.2581 1 Se Se2 2 0.0000 0.0000 0.0000 1 S S3 4 0.0000 0.1629 0.5000 1 S S4 4 0.0000 0.3331 0.0000 1 S S5 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm003035501
AlTlZn
data_[Al2Tl2Zn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Tl 1.6200 1.9000 1.3325 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [3.1432] _cell_length_b [4.6215] _cell_length_c [9.8438] _cell_angle_alpha [83.8538] _cell_angle_beta [89.5137] _cell_angle_gamma [70.3252] _symmetry_Int_Tables_number [2] _chemical_formula_structural [AlTlZn] _chemical_formula_sum '[Al2 Tl2 Zn2]' _cell_volume [133.8156] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.3663 0.2656 0.0717 1 Tl Tl1 2 0.1617 0.7010 0.6283 1 Zn Zn2 2 0.0958 0.7983 0.1701 1 ]
ALEX_PBE
agm004944732
AcCe(BO3)2
data_[Ac4Ce4B8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ce 1.1200 1.8500 1.0800 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.5883] _cell_length_b [9.9755] _cell_length_c [6.7504] _cell_angle_alpha [90.0000] _cell_angle_beta [109.9218] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [AcCe(BO3)2] _chemical_formula_sum '[Ac4 Ce4 B8 O24]' _cell_volume [543.7189] _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 0.1527 0.2500 1 Ce Ce1 4 0.0000 0.4022 0.7500 1 B B2 8 0.2419 0.1147 0.7186 1 O O3 8 0.1028 0.3820 0.1251 1 O O4 8 0.1574 0.2330 0.6506 1 O O5 8 0.1855 0.0048 0.1154 1 ]
ALEX_SCAN
agm002289426
Mn2Co
data_[Mn8Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [5.3614] _cell_length_b [5.3614] _cell_length_c [4.3971] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Mn2Co] _chemical_formula_sum '[Mn8 Co4]' _cell_volume [126.3916] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 8 0.1388 0.3612 0.0000 1 Co Co1 4 0.0000 0.0000 0.2500 1 ]
ALEX_PBE
agm001836983
PrThC
data_[Pr2Th2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Th 1.3000 1.8000 1.0800 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.3337] _cell_length_b [3.3337] _cell_length_c [12.6290] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [PrThC] _chemical_formula_sum '[Pr2 Th2 C2]' _cell_volume [140.3544] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.0000 0.9635 1 Th Th1 2 0.0000 0.0000 0.7254 1 C C2 2 0.0000 0.0000 0.3111 1 ]
ALEX_PBE
agm002198214
EuAlI
data_[Eu2Al2I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Al 1.6100 1.2500 0.6750 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.4887] _cell_length_b [4.4887] _cell_length_c [12.4389] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [EuAlI] _chemical_formula_sum '[Eu2 Al2 I2]' _cell_volume [217.0461] _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 [ Eu Eu0 2 0.0000 0.0000 0.1835 1 Al Al1 2 0.3333 0.6667 0.9971 1 I I2 2 0.3333 0.6667 0.3395 1 ]
OQMD
812937
MgMnAlOs
data_[Mg4Mn4Al4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0859] _cell_length_b [6.0859] _cell_length_c [6.0859] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgMnAlOs] _chemical_formula_sum '[Mg4 Mn4 Al4 Os4]' _cell_volume [225.4124] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.2500 0.2500 0.7500 1 Mn Mn1 4 0.2500 0.2500 0.2500 1 Al Al2 4 0.0000 0.0000 0.0000 1 Os Os3 4 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002139390
Dy4C2Cl5
data_[Dy8C4Cl10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.6345] _cell_length_b [7.4009] _cell_length_c [16.6682] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Dy4C2Cl5] _chemical_formula_sum '[Dy8 C4 Cl10]' _cell_volume [448.3543] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.2094 0.5000 1 Dy Dy1 4 0.0000 0.5000 0.1709 1 C C2 4 0.0000 0.5000 0.0427 1 Cl Cl3 8 0.0000 0.2741 0.6668 1 Cl Cl4 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003993457
NiW2Cl
data_[Ni2W4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 W 2.3600 1.3500 0.7667 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.4499] _cell_length_b [8.4518] _cell_length_c [2.7559] _cell_angle_alpha [90.0000] _cell_angle_beta [109.8809] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [NiW2Cl] _chemical_formula_sum '[Ni2 W4 Cl2]' _cell_volume [119.3782] _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 [ Ni Ni0 2 0.0000 0.0000 0.0000 1 W W1 4 0.2500 0.2500 0.5000 1 Cl Cl2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005654985
ThNp2As3
data_[Th2Np4As6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Np 1.3600 1.7500 1.0000 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.1750] _cell_length_b [5.9033] _cell_length_c [12.4484] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [ThNp2As3] _chemical_formula_sum '[Th2 Np4 As6]' _cell_volume [306.8082] _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 0.5000 0.5000 1 Np Np1 4 0.0000 0.5000 0.1647 1 As As2 4 0.0000 0.0000 0.1727 1 As As3 2 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm004193021
YBe2Br
data_[Y1Be2Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Be 1.5700 1.0500 0.5900 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9993] _cell_length_b [3.9993] _cell_length_c [4.3165] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YBe2Br] _chemical_formula_sum '[Y1 Be2 Br1]' _cell_volume [69.0403] _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 Be Be1 2 0.0000 0.5000 0.0000 1 Br Br2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004313264
CoSiOs2
data_[Co2Si2Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [2.7765] _cell_length_b [4.6232] _cell_length_c [8.2956] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [CoSiOs2] _chemical_formula_sum '[Co2 Si2 Os4]' _cell_volume [106.4859] _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 [ Co Co0 2 0.0000 0.5000 0.2738 1 Si Si1 2 0.0000 0.0000 0.4872 1 Os Os2 2 0.0000 0.0000 0.0117 1 Os Os3 2 0.0000 0.5000 0.7272 1 ]
ALEX_SCAN
agm004268339
ZrCo2Os
data_[Zr1Co2Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Co 1.8800 1.3500 0.7683 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.9944] _cell_length_b [3.2561] _cell_length_c [5.6462] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [ZrCo2Os] _chemical_formula_sum '[Zr1 Co2 Os1]' _cell_volume [55.0518] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.5000 0.5000 0.7681 1 Co Co1 1 0.0000 0.0000 0.0247 1 Co Co2 1 0.5000 0.5000 0.2521 1 Os Os3 1 0.0000 0.0000 0.4551 1 ]
OQMD
1046163
CrGe2Ru
data_[Cr4Ge8Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Ge 2.0100 1.2500 0.7700 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2025] _cell_length_b [6.2025] _cell_length_c [6.2025] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CrGe2Ru] _chemical_formula_sum '[Cr4 Ge8 Ru4]' _cell_volume [238.6188] _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 [ Cr Cr0 4 0.0000 0.0000 0.0000 1 Ge Ge1 4 0.0000 0.0000 0.5000 1 Ge Ge2 4 0.2500 0.2500 0.2500 1 Ru Ru3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm002253099
Eu3(AlCo)4
data_[Eu6Al8Co8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Al 1.6100 1.2500 0.6750 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [7.4580] _cell_length_b [7.4580] _cell_length_c [7.4580] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [Eu3(AlCo)4] _chemical_formula_sum '[Eu6 Al8 Co8]' _cell_volume [414.8196] _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 [ Eu Eu0 6 0.0000 0.0000 0.5000 1 Al Al1 8 0.1992 0.8008 0.1992 1 Co Co2 8 0.1158 0.1158 0.1158 1 ]
ALEX_PBE
agm005561578
Pm3(YTl)2
data_[Pm6Y4Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Y 1.2200 1.8000 1.0400 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.9940] _cell_length_b [24.1392] _cell_length_c [3.5516] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Pm3(YTl)2] _chemical_formula_sum '[Pm6 Y4 Tl4]' _cell_volume [428.1500] _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 0.1427 0.5000 1 Pm Pm1 2 0.0000 0.0000 0.5000 1 Y Y2 4 0.0000 0.2874 0.0000 1 Tl Tl3 4 0.0000 0.4274 0.0000 1 ]
QE_TB
JQE-830588
BiW
data_[Bi2W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [3.1220] _cell_length_b [5.0349] _cell_length_c [5.9243] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [BiW] _chemical_formula_sum '[Bi2 W2]' _cell_volume [93.1234] _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 [ Bi Bi0 2 0.2500 0.5000 0.2256 1 W W1 2 0.2500 0.0000 0.3622 1 ]
ALEX_PBE
agm002463975
Nb3CuPb
data_[Nb3Cu1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Cu 1.9000 1.3500 0.8200 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7111] _cell_length_b [4.7111] _cell_length_c [4.7111] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Nb3CuPb] _chemical_formula_sum '[Nb3 Cu1 Pb1]' _cell_volume [104.5634] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 3 0.0000 0.0000 0.5000 1 Cu Cu1 1 0.0000 0.0000 0.0000 1 Pb Pb2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm002962572
Be(CuPb)2
data_[Be2Cu4Pb4] 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 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.5292] _cell_length_b [6.5292] _cell_length_c [4.4889] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Be(CuPb)2] _chemical_formula_sum '[Be2 Cu4 Pb4]' _cell_volume [191.3653] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.0000 0.0000 0.0000 1 Cu Cu1 4 0.1470 0.3530 0.0000 1 Pb Pb2 4 0.1756 0.6756 0.5000 1 ]
ALEX_PBE
agm005550120
Tb15(ErTh)2
data_[Tb45Er6Th6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Er 1.2400 1.7500 1.0300 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [11.0667] _cell_length_b [11.0667] _cell_length_c [17.9137] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tb15(ErTh)2] _chemical_formula_sum '[Tb45 Er6 Th6]' _cell_volume [1899.9814] _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 18 0.0000 0.3002 0.0000 1 Tb Tb1 18 0.0147 0.5073 0.1344 1 Tb Tb2 9 0.0000 0.5000 0.5000 1 Er Er3 6 0.0000 0.0000 0.3144 1 Th Th4 6 0.0000 0.0000 0.0872 1 ]
ALEX_PBE
agm003507193
Sr2SiAu6
data_[Sr8Si4Au24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Si 1.9000 1.1000 0.5400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.2915] _cell_length_b [9.2915] _cell_length_c [9.2915] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Sr2SiAu6] _chemical_formula_sum '[Sr8 Si4 Au24]' _cell_volume [802.1609] _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 8 0.2500 0.2500 0.2500 1 Si Si1 4 0.0000 0.0000 0.0000 1 Au Au2 24 0.0000 0.0000 0.2720 1 ]
ALEX_PBE
agm001501742
NaScV2Os
data_[Na1Sc1V2Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sc 1.3600 1.6000 0.8850 V 1.6300 1.3500 0.7775 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6194] _cell_length_b [4.6194] _cell_length_c [4.7114] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaScV2Os] _chemical_formula_sum '[Na1 Sc1 V2 Os1]' _cell_volume [100.5347] _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 Sc Sc1 1 0.0000 0.0000 0.0000 1 V V2 2 0.0000 0.5000 0.0000 1 Os Os3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004333761
BeTeRu2
data_[Be2Te2Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Te 2.1000 1.4000 1.2933 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.2779] _cell_length_b [3.2116] _cell_length_c [4.8030] _cell_angle_alpha [90.0000] _cell_angle_beta [113.5931] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [BeTeRu2] _chemical_formula_sum '[Be2 Te2 Ru4]' _cell_volume [117.0133] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.0000 0.0000 0.5000 1 Te Te1 2 0.0000 0.5000 0.0000 1 Ru Ru2 4 0.2114 0.5000 0.7117 1 ]
ALEX_PBE
agm001285760
LiGdSnGe
data_[Li4Gd4Sn4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Gd 1.2000 1.8000 1.0750 Sn 1.9600 1.4500 0.8300 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1595] _cell_length_b [7.1595] _cell_length_c [7.1595] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiGdSnGe] _chemical_formula_sum '[Li4 Gd4 Sn4 Ge4]' _cell_volume [366.9797] _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 Gd Gd1 4 0.0000 0.0000 0.0000 1 Sn Sn2 4 0.2500 0.2500 0.2500 1 Ge Ge3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm005748677
Nd4HoEr
data_[Nd16Ho4Er4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.2198] _cell_length_b [5.7293] _cell_length_c [12.2059] _cell_angle_alpha [90.0000] _cell_angle_beta [108.9392] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Nd4HoEr] _chemical_formula_sum '[Nd16 Ho4 Er4]' _cell_volume [808.2807] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 8 0.0495 0.2521 0.4509 1 Nd Nd1 8 0.2159 0.2304 0.2841 1 Ho Ho2 4 0.0000 0.2535 0.7500 1 Er Er3 4 0.2500 0.2500 0.0000 1 ]
ALEX_PBE
agm004991644
PrScTe2Cl
data_[Pr2Sc2Te4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sc 1.3600 1.6000 0.8850 Te 2.1000 1.4000 1.2933 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.3075] _cell_length_b [4.3075] _cell_length_c [14.7700] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [PrScTe2Cl] _chemical_formula_sum '[Pr2 Sc2 Te4 Cl2]' _cell_volume [274.0450] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.5000 0.6383 1 Sc Sc1 2 0.0000 0.5000 0.0825 1 Te Te2 2 0.0000 0.5000 0.2853 1 Te Te3 2 0.0000 0.5000 0.8861 1 Cl Cl4 2 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002356750
Th2Si3Ni
data_[Th16Si24Ni8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [7.9865] _cell_length_b [8.4404] _cell_length_c [13.8069] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Th2Si3Ni] _chemical_formula_sum '[Th16 Si24 Ni8]' _cell_volume [930.7126] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 8 0.0000 0.2452 0.0000 1 Th Th1 8 0.2500 0.2500 0.2500 1 Si Si2 16 0.2423 0.0000 0.4143 1 Si Si3 8 0.0000 0.0000 0.1721 1 Ni Ni4 8 0.0000 0.0000 0.3342 1 ]
ALEX_PBE
agm004176124
LaCuOs2
data_[La2Cu2Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cu 1.9000 1.3500 0.8200 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.9835] _cell_length_b [4.9289] _cell_length_c [9.9082] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [LaCuOs2] _chemical_formula_sum '[La2 Cu2 Os4]' _cell_volume [145.7062] _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 0.5000 0.2514 1 Cu Cu1 2 0.0000 0.0000 0.4699 1 Os Os2 2 0.0000 0.0000 0.0320 1 Os Os3 2 0.0000 0.5000 0.7467 1 ]
OQMD
1058055
SnPdNO
data_[Sn8Pd8N8O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmme] _cell_length_a [5.7950] _cell_length_b [11.8373] _cell_length_c [7.2975] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [67] _chemical_formula_structural [SnPdNO] _chemical_formula_sum '[Sn8 Pd8 N8 O8]' _cell_volume [500.5909] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 8 0.0000 0.0838 0.8167 1 Pd Pd1 8 0.2500 0.1224 0.5000 1 N N2 8 0.0000 0.2004 0.3157 1 O O3 8 0.2500 0.1180 0.0000 1 ]
ALEX_PBE
agm002323361
V2Fe3Os
data_[V4Fe6Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Fe 1.8300 1.4000 0.8525 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.6803] _cell_length_b [4.6803] _cell_length_c [7.8989] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [V2Fe3Os] _chemical_formula_sum '[V4 Fe6 Os2]' _cell_volume [149.8442] _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 [ V V0 4 0.3333 0.6667 0.4286 1 Fe Fe1 6 0.1754 0.3507 0.7500 1 Os Os2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003288716
Ba5Sr2
data_[Ba15Sr6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.9911] _cell_length_b [6.9911] _cell_length_c [29.9135] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ba5Sr2] _chemical_formula_sum '[Ba15 Sr6]' _cell_volume [1266.1502] _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 [ Ba Ba0 6 0.0000 0.0000 0.0705 1 Ba Ba1 6 0.0000 0.0000 0.2146 1 Ba Ba2 3 -0.0000 -0.0000 0.5000 1 Sr Sr3 6 0.0000 0.0000 0.3562 1 ]
ALEX_PBE
agm005485461
La4Si3
data_[La4Si3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.8565] _cell_length_b [5.8565] _cell_length_c [6.0587] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [La4Si3] _chemical_formula_sum '[La4 Si3]' _cell_volume [179.9642] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.2326 1 La La1 2 0.3333 0.6667 0.5000 1 Si Si2 3 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002834336
Y2TlGe
data_[Y8Tl4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tl 1.6200 1.9000 1.3325 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.0426] _cell_length_b [8.0426] _cell_length_c [6.9197] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Y2TlGe] _chemical_formula_sum '[Y8 Tl4 Ge4]' _cell_volume [447.5886] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 8 0.2236 0.2500 0.6250 1 Tl Tl1 4 0.0000 0.0000 0.0000 1 Ge Ge2 4 0.0000 0.0000 0.5000 1 ]
MP
mp-1183365
Ba3Pm
data_[Ba6Pm2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pm 1.1300 1.8500 1.1100 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.9318] _cell_length_b [5.9318] _cell_length_c [11.9831] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ba3Pm] _chemical_formula_sum '[Ba6 Pm2]' _cell_volume [421.6382] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.5000 0.2500 1 Ba Ba1 2 0.0000 0.0000 0.5000 1 Pm Pm2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004712942
Rb4In3GaO8
data_[Rb12In9Ga3O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.6832] _cell_length_b [6.6832] _cell_length_c [19.2985] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Rb4In3GaO8] _chemical_formula_sum '[Rb12 In9 Ga3 O24]' _cell_volume [746.4974] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 9 0.0000 0.5000 0.5000 1 Rb Rb1 3 -0.0000 -0.0000 0.5000 1 In In2 9 0.0000 0.5000 0.0000 1 Ga Ga3 3 -0.0000 -0.0000 0.0000 1 O O4 18 0.0165 0.5082 0.7237 1 O O5 6 0.0000 0.0000 0.2746 1 ]
ALEX_PBE
agm005203376
LaTlCdPb
data_[La1Tl1Cd1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.7123] _cell_length_b [4.8646] _cell_length_c [5.0032] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [LaTlCdPb] _chemical_formula_sum '[La1 Tl1 Cd1 Pb1]' _cell_volume [114.6932] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.0000 1 Tl Tl1 1 0.5000 0.0000 0.5000 1 Cd Cd2 1 0.0000 0.5000 0.5000 1 Pb Pb3 1 0.5000 0.5000 0.0000 1 ]
ALEX_SCAN
agm004155938
PIrOs2
data_[P3Ir3Os6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Ir 2.2000 1.3500 0.7650 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.7691] _cell_length_b [2.7691] _cell_length_c [24.3322] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [PIrOs2] _chemical_formula_sum '[P3 Ir3 Os6]' _cell_volume [161.5772] _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 [ P P0 3 0.0000 0.0000 0.4989 1 Os Os1 3 0.0000 0.0000 0.0013 1 Ir Ir2 3 0.0000 0.0000 0.2420 1 Os Os3 3 0.0000 0.0000 0.7577 1 ]
ALEX_SCAN
agm002327983
TiAlIrOs
data_[Ti4Al4Ir4Os4] 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 Ir 2.2000 1.3500 0.7650 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0529] _cell_length_b [6.0529] _cell_length_c [6.0529] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TiAlIrOs] _chemical_formula_sum '[Ti4 Al4 Ir4 Os4]' _cell_volume [221.7604] _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 0.2500 0.2500 0.2500 1 Al Al1 4 0.2500 0.2500 0.7500 1 Ir Ir2 4 0.0000 0.0000 0.0000 1 Os Os3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004618566
Nd3Th2ScAs6
data_[Nd6Th4Sc2As12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Th 1.3000 1.8000 1.0800 Sc 1.3600 1.6000 0.8850 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.3782] _cell_length_b [4.2215] _cell_length_c [8.4206] _cell_angle_alpha [90.0000] _cell_angle_beta [103.6604] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd3Th2ScAs6] _chemical_formula_sum '[Nd6 Th4 Sc2 As12]' _cell_volume [634.8194] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.1671 0.0000 0.8346 1 Nd Nd1 2 0.0000 0.5000 0.5000 1 Th Th2 4 0.1634 0.0000 0.3280 1 Sc Sc3 2 0.0000 0.5000 0.0000 1 As As4 4 0.0008 0.0000 0.7662 1 As As5 4 0.1601 0.5000 0.0804 1 As As6 4 0.1680 0.5000 0.5811 1 ]
ALEX_PBE
agm001834483
NpPH
data_[Np2P2H2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.8383] _cell_length_b [3.8383] _cell_length_c [6.7014] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [NpPH] _chemical_formula_sum '[Np2 P2 H2]' _cell_volume [98.7297] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Np Np0 2 0.0000 0.0000 0.6347 1 P P1 2 0.0000 0.0000 0.2267 1 H H2 2 0.0000 0.0000 0.9886 1 ]
ALEX_PBE
agm001808211
SbTe2SCl
data_[Sb1Te2S1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2670] _cell_length_b [5.2670] _cell_length_c [5.3215] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SbTe2SCl] _chemical_formula_sum '[Sb1 Te2 S1 Cl1]' _cell_volume [147.6232] _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 [ Sb Sb0 1 0.0000 0.0000 0.5000 1 Te Te1 2 0.0000 0.5000 0.0000 1 S S2 1 0.0000 0.0000 0.0000 1 Cl Cl3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001630315
ZnCo2TcN
data_[Zn1Co2Tc1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Co 1.8800 1.3500 0.7683 Tc 1.9000 1.3500 0.7417 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7919] _cell_length_b [3.7919] _cell_length_c [3.9878] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZnCo2TcN] _chemical_formula_sum '[Zn1 Co2 Tc1 N1]' _cell_volume [57.3374] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.5000 0.5000 0.5000 1 Co Co1 2 0.0000 0.5000 0.0000 1 Tc Tc2 1 0.0000 0.0000 0.5000 1 N N3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004504587
Zn3Ga3Pd2Rh
data_[Zn3Ga3Pd2Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.2488] _cell_length_b [7.2488] _cell_length_c [3.0124] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Zn3Ga3Pd2Rh] _chemical_formula_sum '[Zn3 Ga3 Pd2 Rh1]' _cell_volume [137.0794] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 3 0.0000 0.6195 0.0000 1 Ga Ga1 3 0.0000 0.2861 0.5000 1 Pd Pd2 2 0.3333 0.6667 0.5000 1 Rh Rh3 1 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm001589560
CoReHgF2
data_[Co1Re1Hg1F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Re 1.9000 1.3500 0.7125 Hg 2.0000 1.5000 1.2450 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8219] _cell_length_b [3.8219] _cell_length_c [5.6301] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CoReHgF2] _chemical_formula_sum '[Co1 Re1 Hg1 F2]' _cell_volume [82.2386] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.5000 0.5000 0.0000 1 Re Re1 1 0.0000 0.0000 0.5000 1 Hg Hg2 1 0.5000 0.5000 0.5000 1 F F3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003471320
Tm5Tl2Ir
data_[Tm20Tl8Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Tl 1.6200 1.9000 1.3325 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.3961] _cell_length_b [16.3426] _cell_length_c [12.3493] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Tm5Tl2Ir] _chemical_formula_sum '[Tm20 Tl8 Ir4]' _cell_volume [1089.0433] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 8 0.0000 0.0767 0.6030 1 Tm Tm1 8 0.0000 0.2973 0.5726 1 Tm Tm2 4 0.0000 0.2913 0.2500 1 Tl Tl3 8 0.0000 0.1142 0.1308 1 Ir Ir4 4 0.0000 0.1949 0.7500 1 ]
OQMD
1050500
MgPtSeO
data_[Mg8Pt8Se8O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Pt 2.2800 1.3500 0.8050 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [6.2161] _cell_length_b [13.4805] _cell_length_c [6.7033] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [61] _chemical_formula_structural [MgPtSeO] _chemical_formula_sum '[Mg8 Pt8 Se8 O8]' _cell_volume [561.7112] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 8 0.0038 0.7496 0.1341 1 Pt Pt1 8 0.2481 0.0710 0.0021 1 Se Se2 8 0.0032 0.5039 0.7547 1 O O3 8 0.1716 0.2445 0.1161 1 ]
OQMD
439830
SmEr2Th
data_[Sm4Er8Th4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Er 1.2400 1.7500 1.0300 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.0070] _cell_length_b [8.0070] _cell_length_c [8.0070] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SmEr2Th] _chemical_formula_sum '[Sm4 Er8 Th4]' _cell_volume [513.3502] _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 Er Er1 8 0.2500 0.2500 0.2500 1 Th Th2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001750404
Zr(NO)2
data_[Zr1N2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5702] _cell_length_b [3.5702] _cell_length_c [3.4906] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Zr(NO)2] _chemical_formula_sum '[Zr1 N2 O2]' _cell_volume [44.4919] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.0000 0.0000 0.5000 1 N N1 1 0.5000 0.5000 0.0000 1 N N2 1 0.5000 0.5000 0.5000 1 O O3 2 0.0000 0.5000 0.0000 1 ]
ALEX_SCAN
agm001736852
BeTeAsN2
data_[Be1Te1As1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Te 2.1000 1.4000 1.2933 As 2.1800 1.1500 0.6600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7197] _cell_length_b [3.7197] _cell_length_c [5.0282] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BeTeAsN2] _chemical_formula_sum '[Be1 Te1 As1 N2]' _cell_volume [69.5716] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.0000 0.0000 0.0000 1 Te Te1 1 0.0000 0.0000 0.5000 1 As As2 1 0.5000 0.5000 0.5000 1 N N3 2 0.0000 0.5000 0.0000 1 ]
ALEX_SCAN
agm002338053
SmGa2Ag
data_[Sm4Ga8Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.5543] _cell_length_b [10.3361] _cell_length_c [6.5480] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [SmGa2Ag] _chemical_formula_sum '[Sm4 Ga8 Ag4]' _cell_volume [308.2374] _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 0.0987 0.2500 1 Ga Ga1 8 0.0000 0.3827 0.0528 1 Ag Ag2 4 0.0000 0.1981 0.7500 1 ]
ALEX_PBE
agm004413664
SiAg2Ir
data_[Si2Ag4Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Ag 1.9300 1.6000 1.0867 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.1504] _cell_length_b [8.4878] _cell_length_c [2.9565] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [SiAg2Ir] _chemical_formula_sum '[Si2 Ag4 Ir2]' _cell_volume [129.2472] _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 [ Si Si0 2 0.0000 0.0000 0.0000 1 Ag Ag1 4 0.2500 0.2500 0.5000 1 Ir Ir2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002993084
Mg2IrPt2
data_[Mg4Ir2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ir 2.2000 1.3500 0.7650 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.7009] _cell_length_b [6.7009] _cell_length_c [3.8851] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Mg2IrPt2] _chemical_formula_sum '[Mg4 Ir2 Pt4]' _cell_volume [174.4516] _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 0.1729 0.6729 0.5000 1 Ir Ir1 2 0.0000 0.0000 0.0000 1 Pt Pt2 4 0.1341 0.3659 0.0000 1 ]
OQMD
343187
MgSi3
data_[Mg1Si3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.9844] _cell_length_b [3.9844] _cell_length_c [3.9844] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [MgSi3] _chemical_formula_sum '[Mg1 Si3]' _cell_volume [63.2545] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.0000 0.0000 0.0000 1 Si Si1 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004546123
TbDy2(CuGe)2
data_[Tb3Dy6Cu6Ge6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Dy 1.2200 1.7500 1.1310 Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2052] _cell_length_b [4.2052] _cell_length_c [30.2132] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TbDy2(CuGe)2] _chemical_formula_sum '[Tb3 Dy6 Cu6 Ge6]' _cell_volume [462.6960] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 3 0.0000 0.0000 0.0000 1 Dy Dy1 6 0.0000 0.0000 0.1221 1 Cu Cu2 6 0.0000 0.0000 0.3941 1 Ge Ge3 6 0.0000 0.0000 0.2694 1 ]
MP
mp-1192626
Th2(Al3Ni2)5
data_[Th4Al30Ni20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.9357] _cell_length_b [11.1402] _cell_length_c [18.2928] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Th2(Al3Ni2)5] _chemical_formula_sum '[Th4 Al30 Ni20]' _cell_volume [802.0344] _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 4 0.0000 0.0000 0.2717 1 Al Al1 8 0.0000 0.1258 0.1039 1 Al Al2 8 0.0000 0.1721 0.4137 1 Al Al3 8 0.0000 0.3051 0.2954 1 Al Al4 4 0.0000 0.3802 0.5000 1 Al Al5 2 0.0000 0.0000 0.5000 1 Ni Ni6 8 0.0000 0.3188 0.1645 1 Ni Ni7 4 0.0000 0.2792 0.0000 1 Ni Ni8 4 0.0000 0.5000 0.0798 1 Ni Ni9 4 0.0000 0.5000 0.3786 1 ]
OQMD
847587
RbPmHf
data_[Rb4Pm4Hf4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pm 1.1300 1.8500 1.1100 Hf 1.3000 1.5500 0.8500 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.0328] _cell_length_b [8.0328] _cell_length_c [8.0328] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [RbPmHf] _chemical_formula_sum '[Rb4 Pm4 Hf4]' _cell_volume [518.3153] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.2500 0.2500 0.2500 1 Pm Pm1 4 0.0000 0.0000 0.0000 1 Hf Hf2 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm005697936
SmGaCu11
data_[Sm2Ga2Cu22] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [4.8601] _cell_length_b [11.9897] _cell_length_c [6.5754] _cell_angle_alpha [90.0000] _cell_angle_beta [110.9744] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [SmGaCu11] _chemical_formula_sum '[Sm2 Ga2 Cu22]' _cell_volume [357.7661] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.0000 0.0000 1 Ga Ga1 2 0.0000 0.5000 0.5000 1 Cu Cu2 8 0.1082 0.6127 0.2221 1 Cu Cu3 8 0.1641 0.8200 0.3522 1 Cu Cu4 4 0.2500 0.2500 0.0000 1 Cu Cu5 2 0.0000 0.0000 0.5000 1 ]
OQMD
1593446
Pm2Br
data_[Pm16Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [9.3007] _cell_length_b [9.3007] _cell_length_c [9.3007] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Pm2Br] _chemical_formula_sum '[Pm16 Br8]' _cell_volume [804.5422] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 16 0.1250 0.1250 0.1250 1 Br Br1 8 0.0000 0.0000 0.5000 1 ]
OQMD
766122
LuScCoPb
data_[Lu4Sc4Co4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Sc 1.3600 1.6000 0.8850 Co 1.8800 1.3500 0.7683 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8491] _cell_length_b [6.8491] _cell_length_c [6.8491] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LuScCoPb] _chemical_formula_sum '[Lu4 Sc4 Co4 Pb4]' _cell_volume [321.2975] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Lu Lu0 4 0.2500 0.2500 0.7500 1 Sc Sc1 4 0.0000 0.0000 0.0000 1 Co Co2 4 0.0000 0.0000 0.5000 1 Pb Pb3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003959737
SbMoRu2
data_[Sb3Mo3Ru6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Mo 2.1600 1.4500 0.7750 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.0024] _cell_length_b [3.0024] _cell_length_c [25.3754] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SbMoRu2] _chemical_formula_sum '[Sb3 Mo3 Ru6]' _cell_volume [198.0950] _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 [ Sb Sb0 3 -0.0000 -0.0000 0.0000 1 Mo Mo1 3 0.0000 0.0000 0.5000 1 Ru Ru2 6 0.0000 0.0000 0.2471 1 ]
ALEX_PBE
agm004657687
Tb6Nd2Tm3Pu
data_[Tb12Nd4Tm6Pu2] 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 Tm 1.2500 1.7500 1.0950 Pu 1.2800 1.7500 0.9675 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.1503] _cell_length_b [10.6630] _cell_length_c [11.7370] _cell_angle_alpha [90.0000] _cell_angle_beta [100.1179] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb6Nd2Tm3Pu] _chemical_formula_sum '[Tb12 Nd4 Tm6 Pu2]' _cell_volume [757.7572] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.2486 0.1647 0.2525 1 Tb Tb1 4 0.2455 0.0000 0.7474 1 Nd Nd2 4 0.0000 0.3335 0.0000 1 Tm Tm3 4 0.0000 0.1668 0.5000 1 Tm Tm4 2 0.0000 0.5000 0.5000 1 Pu Pu5 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005491259
Li3C
data_[Li12C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.6551] _cell_length_b [6.7670] _cell_length_c [3.6802] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Li3C] _chemical_formula_sum '[Li12 C4]' _cell_volume [165.7378] _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 8 0.1771 0.1274 0.2500 1 Li Li1 4 0.0000 0.4133 0.2500 1 C C2 4 0.0000 0.2484 0.7500 1 ]
ALEX_PBE
agm003400717
Sr2Pd2Au
data_[Sr8Pd8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.1061] _cell_length_b [5.8528] _cell_length_c [8.5804] _cell_angle_alpha [90.0000] _cell_angle_beta [104.6143] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Sr2Pd2Au] _chemical_formula_sum '[Sr8 Pd8 Au4]' _cell_volume [491.1006] _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 8 0.1498 0.3574 0.1510 1 Pd Pd1 8 0.1318 0.1329 0.5010 1 Au Au2 4 0.0000 0.1679 0.7500 1 ]
MP
mp-760028
Li3MnF6
data_[Li36Mn12F72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [14.7458] _cell_length_b [8.7192] _cell_length_c [10.3944] _cell_angle_alpha [90.0000] _cell_angle_beta [97.5169] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Li3MnF6] _chemical_formula_sum '[Li36 Mn12 F72]' _cell_volume [1324.9480] _cell_formula_units_Z [12] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.0254 0.3545 0.5330 1 Li Li1 8 0.1390 0.1469 0.7777 1 Li Li2 8 0.1669 0.3088 0.0485 1 Li Li3 8 0.1993 0.1419 0.4306 1 Li Li4 4 0.0000 0.1977 0.2500 1 Mn Mn5 8 0.1649 0.4984 0.2969 1 Mn Mn6 4 0.0000 0.0000 0.0000 1 F F7 8 0.0705 0.0042 0.1637 1 F F8 8 0.0731 0.1798 0.4299 1 F F9 8 0.0755 0.1612 0.9398 1 F F10 8 0.0806 0.4810 0.9452 1 F F11 8 0.0967 0.3433 0.1993 1 F F12 8 0.1015 0.3427 0.6973 1 F F13 8 0.2327 0.3415 0.8889 1 F F14 8 0.2399 0.3462 0.3924 1 F F15 8 0.2425 0.0253 0.8457 1 ]
ALEX_PBE
agm001025752
CeTaB
data_[Ce6Ta6B6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ta 1.5000 1.4500 0.8200 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8849] _cell_length_b [3.8849] _cell_length_c [23.9380] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CeTaB] _chemical_formula_sum '[Ce6 Ta6 B6]' _cell_volume [312.8741] _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 [ Ce Ce0 6 0.0000 0.0000 0.8683 1 Ta Ta1 6 0.0000 0.0000 0.2942 1 B B2 6 0.0000 0.0000 0.3952 1 ]
MP
mp-530567
Al2FeO4
data_[Al24Fe12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [5.8317] _cell_length_b [5.8317] _cell_length_c [28.6381] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [Al2FeO4] _chemical_formula_sum '[Al24 Fe12 O48]' _cell_volume [843.4488] _cell_formula_units_Z [12] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 3 0.0030 0.5015 0.7501 1 Al Al1 3 0.0057 0.5028 0.2510 1 Al Al2 3 0.1621 0.3242 0.0834 1 Al Al3 3 0.1649 0.3299 0.5833 1 Al Al4 3 0.3330 0.1665 0.4162 1 Al Al5 3 0.3375 0.1687 0.9160 1 Al Al6 1 0.0000 0.0000 0.4997 1 Al Al7 1 0.3333 0.6667 0.6664 1 Al Al8 1 0.3333 0.6667 0.9780 1 Al Al9 1 0.6667 0.3333 0.1428 1 Al Al10 1 0.6667 0.3333 0.3332 1 Al Al11 1 0.6667 0.3333 0.8325 1 Fe Fe12 1 0.0000 0.0000 0.1893 1 Fe Fe13 1 0.0000 0.0000 0.3099 1 Fe Fe14 1 0.0000 0.0000 0.6873 1 Fe Fe15 1 0.0000 0.0000 0.8132 1 Fe Fe16 1 0.0000 0.0000 0.9996 1 Fe Fe17 1 0.3333 0.6667 0.1682 1 Fe Fe18 1 0.3333 0.6667 0.3554 1 Fe Fe19 1 0.3333 0.6667 0.4785 1 Fe Fe20 1 0.3333 0.6667 0.8546 1 Fe Fe21 1 0.6667 0.3333 0.0223 1 Fe Fe22 1 0.6667 0.3333 0.5205 1 Fe Fe23 1 0.6667 0.3333 0.6456 1 O O24 3 0.0086 0.5043 0.1191 1 O O25 3 0.0413 0.5206 0.6228 1 O O26 3 0.1456 0.2911 0.4556 1 O O27 3 0.1680 0.3360 0.9527 1 O O28 3 0.1795 0.3590 0.2166 1 O O29 3 0.1867 0.3734 0.7112 1 O O30 3 0.2934 0.1467 0.5440 1 O O31 3 0.3011 0.1505 0.0468 1 O O32 3 0.3745 0.1872 0.7889 1 O O33 3 0.3824 0.1912 0.2887 1 O O34 3 0.5211 0.0423 0.8768 1 O O35 3 0.5211 0.0423 0.3782 1 O O36 1 0.0000 0.0000 0.1188 1 O O37 1 0.0000 0.0000 0.3820 1 O O38 1 0.0000 0.0000 0.6173 1 O O39 1 0.0000 0.0000 0.8857 1 O O40 1 0.3333 0.6667 0.0436 1 O O41 1 0.3333 0.6667 0.2864 1 O O42 1 0.3333 0.6667 0.5494 1 O O43 1 0.3333 0.6667 0.7842 1 O O44 1 0.6667 0.3333 0.2075 1 O O45 1 0.6667 0.3333 0.4508 1 O O46 1 0.6667 0.3333 0.7164 1 O O47 1 0.6667 0.3333 0.9507 1 ]
ALEX_PBE
agm002672293
VInF2
data_[V4In4F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 In 1.7800 1.5500 0.9400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3474] _cell_length_b [6.3474] _cell_length_c [6.3474] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [VInF2] _chemical_formula_sum '[V4 In4 F8]' _cell_volume [255.7323] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 4 0.0000 0.0000 0.0000 1 In In1 4 0.0000 0.0000 0.5000 1 F F2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001641568
LiZnCu2H
data_[Li1Zn1Cu2H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7398] _cell_length_b [3.7398] _cell_length_c [3.7877] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiZnCu2H] _chemical_formula_sum '[Li1 Zn1 Cu2 H1]' _cell_volume [52.9740] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.5000 1 Zn Zn1 1 0.5000 0.5000 0.5000 1 Cu Cu2 2 0.0000 0.5000 0.0000 1 H H3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004232108
Mo2AuBr
data_[Mo2Au1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 Au 2.5400 1.3500 1.0700 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.1666] _cell_length_b [3.1666] _cell_length_c [8.0622] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Mo2AuBr] _chemical_formula_sum '[Mo2 Au1 Br1]' _cell_volume [80.8417] _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 [ Mo Mo0 1 0.0000 0.0000 0.0422 1 Mo Mo1 1 0.5000 0.5000 0.2100 1 Au Au2 1 0.0000 0.0000 0.4415 1 Br Br3 1 0.5000 0.5000 0.8063 1 ]
ALEX_PBE
agm002789888
ZrAl2Au
data_[Zr4Al8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Al 1.6100 1.2500 0.6750 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.3874] _cell_length_b [7.3874] _cell_length_c [5.7594] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [ZrAl2Au] _chemical_formula_sum '[Zr4 Al8 Au4]' _cell_volume [314.3108] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.0000 0.5000 1 Al Al1 8 0.2146 0.2500 0.1250 1 Au Au2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001245008
Pm2SbOs
data_[Pm2Sb1Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sb 2.0500 1.4500 0.8300 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9619] _cell_length_b [4.9619] _cell_length_c [3.9872] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pm2SbOs] _chemical_formula_sum '[Pm2 Sb1 Os1]' _cell_volume [98.1662] _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 2 0.0000 0.5000 0.0000 1 Sb Sb1 1 0.0000 0.0000 0.5000 1 Os Os2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm002681080
HSe2Cl
data_[H4Se8Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Se 2.5500 1.1500 1.0133 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5164] _cell_length_b [6.5164] _cell_length_c [6.5164] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [HSe2Cl] _chemical_formula_sum '[H4 Se8 Cl4]' _cell_volume [276.7049] _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 [ H H0 4 0.0000 0.0000 0.0000 1 Se Se1 8 0.2500 0.2500 0.2500 1 Cl Cl2 4 0.0000 0.0000 0.5000 1 ]
QE_TB
JQE-114223
BOsO
data_[B4Os4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 Os 2.2000 1.3000 0.6730 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [4.4660] _cell_length_b [4.4660] _cell_length_c [4.4660] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BOsO] _chemical_formula_sum '[B4 Os4 O4]' _cell_volume [89.0753] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ B B0 4 0.0000 0.0000 0.0000 1 Os Os1 4 0.2500 0.2500 0.7500 1 O O2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005781489
La12Pm7Tm
data_[La36Pm21Tm3] 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 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [19.7296] _cell_length_b [19.7296] _cell_length_c [6.4375] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La12Pm7Tm] _chemical_formula_sum '[La36 Pm21 Tm3]' _cell_volume [2170.1144] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 18 0.0000 0.4075 0.5000 1 La La1 18 0.0967 0.5483 0.9784 1 Pm Pm2 18 0.0837 0.9163 0.8018 1 Pm Pm3 3 -0.0000 -0.0000 0.5000 1 Tm Tm4 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003724030
Hf3ZnGe
data_[Hf24Zn8Ge8] 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 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.5376] _cell_length_b [6.8652] _cell_length_c [11.6378] _cell_angle_alpha [90.0000] _cell_angle_beta [100.5166] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Hf3ZnGe] _chemical_formula_sum '[Hf24 Zn8 Ge8]' _cell_volume [827.7689] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 8 0.0109 0.2161 0.5266 1 Hf Hf1 8 0.1399 0.0506 0.3129 1 Hf Hf2 8 0.2269 0.4028 0.9039 1 Zn Zn3 8 0.1026 0.4051 0.1740 1 Ge Ge4 4 0.0000 0.2918 0.7500 1 Ge Ge5 4 0.2500 0.2500 0.5000 1 ]
ALEX_SCAN
agm003266936
TlCd8
data_[Tl2Cd16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [9.3764] _cell_length_b [9.3764] _cell_length_c [4.4418] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [TlCd8] _chemical_formula_sum '[Tl2 Cd16]' _cell_volume [390.5079] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.0000 0.0000 1 Cd Cd1 8 0.0000 0.3383 0.0000 1 Cd Cd2 8 0.1719 0.1719 0.5000 1 ]
ALEX_PBE
agm004455991
ScTa
data_[Sc4Ta4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ta 1.5000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [5.5758] _cell_length_b [5.5758] _cell_length_c [5.6962] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [ScTa] _chemical_formula_sum '[Sc4 Ta4]' _cell_volume [177.0939] _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 0.1809 0.8191 0.0000 1 Ta Ta1 4 0.1678 0.8322 0.5000 1 ]
MP
mp-38035
SrCO3
data_[Sr6C6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [5.2578] _cell_length_b [5.2578] _cell_length_c [18.6436] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [SrCO3] _chemical_formula_sum '[Sr6 C6 O18]' _cell_volume [446.3443] _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 [ Sr Sr0 6 0.0000 0.0000 0.0000 1 C C1 6 0.0000 0.0000 0.2500 1 O O2 18 0.0000 0.2474 0.2500 1 ]
ALEX_PBE
agm001002851
MnGeI
data_[Mn2Ge2I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ge 2.0100 1.2500 0.7700 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.7851] _cell_length_b [3.7851] _cell_length_c [12.7925] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [MnGeI] _chemical_formula_sum '[Mn2 Ge2 I2]' _cell_volume [158.7213] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.3333 0.6667 0.0000 1 Mn Mn1 1 0.3333 0.6667 0.5000 1 Ge Ge2 2 0.6667 0.3333 0.4004 1 I I3 2 0.0000 0.0000 0.1461 1 ]
OQMD
697969
CoCuNiGe
data_[Co4Cu4Ni4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.7019] _cell_length_b [5.7019] _cell_length_c [5.7019] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CoCuNiGe] _chemical_formula_sum '[Co4 Cu4 Ni4 Ge4]' _cell_volume [185.3824] _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 [ Co Co0 4 0.0000 0.0000 0.0000 1 Cu Cu1 4 0.2500 0.2500 0.2500 1 Ni Ni2 4 0.0000 0.0000 0.5000 1 Ge Ge3 4 0.2500 0.2500 0.7500 1 ]
OQMD
1756996
RhIN
data_[Rh6I6N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rh 2.2800 1.3500 0.7450 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5464] _cell_length_b [3.5464] _cell_length_c [29.8641] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [RhIN] _chemical_formula_sum '[Rh6 I6 N6]' _cell_volume [325.2714] _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 [ Rh Rh0 6 0.0000 0.0000 0.1200 1 I I1 6 0.0000 0.0000 0.3888 1 N N2 6 0.0000 0.0000 0.1910 1 ]
ALEX_PBE
agm004908306
KLiNd2Br8
data_[K1Li1Nd2Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 Nd 1.1400 1.8500 1.2765 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.1120] _cell_length_b [8.9458] _cell_length_c [7.1728] _cell_angle_alpha [90.0000] _cell_angle_beta [96.3829] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [KLiNd2Br8] _chemical_formula_sum '[K1 Li1 Nd2 Br8]' _cell_volume [453.5211] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.5000 0.0000 1 Li Li1 1 0.0000 0.0000 0.0000 1 Nd Nd2 2 0.5000 0.2426 0.5000 1 Br Br3 4 0.2061 0.2162 0.1961 1 Br Br4 2 0.3076 0.0000 0.6817 1 Br Br5 2 0.3160 0.5000 0.6692 1 ]
ALEX_PBE
agm004169745
K2AlPb
data_[K2Al1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Al 1.6100 1.2500 0.6750 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.6199] _cell_length_b [5.7584] _cell_length_c [6.4592] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [K2AlPb] _chemical_formula_sum '[K2 Al1 Pb1]' _cell_volume [134.6431] _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 0.0000 0.5000 0.2499 1 Al Al1 1 0.5000 0.0000 0.5000 1 Pb Pb2 1 0.5000 0.0000 0.0000 1 ]