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8.78k
ALEX_PBE
agm006122135
Sr4PrIn5
data_[Sr4Pr1In5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pr 1.1300 1.8500 1.0600 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0418] _cell_length_b [4.0418] _cell_length_c [20.1597] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sr4PrIn5] _chemical_formula_sum '[Sr4 Pr1 In5]' _cell_volume [329.3322] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.1967 1 Sr Sr1 2 0.0000 0.0000 0.3985 1 Pr Pr2 1 0.0000 0.0000 0.0000 1 In In3 2 0.5000 0.5000 0.0916 1 In In4 2 0.5000 0.5000 0.2979 1 In In5 1 0.5000 0.5000 0.5000 1 ]
ALEX_SCAN
agm003923283
LiCaRh2
data_[Li2Ca2Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.3975] _cell_length_b [8.3310] _cell_length_c [2.8362] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [LiCaRh2] _chemical_formula_sum '[Li2 Ca2 Rh4]' _cell_volume [127.5357] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.0000 1 Ca Ca1 2 0.0000 0.0000 0.0000 1 Rh Rh2 4 0.2500 0.2500 0.5000 1 ]
ALEX_PBE
agm001320742
YErTcPd
data_[Y4Er4Tc4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 Tc 1.9000 1.3500 0.7417 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8900] _cell_length_b [6.8900] _cell_length_c [6.8900] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YErTcPd] _chemical_formula_sum '[Y4 Er4 Tc4 Pd4]' _cell_volume [327.0826] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.0000 0.0000 1 Er Er1 4 0.0000 0.0000 0.5000 1 Tc Tc2 4 0.2500 0.2500 0.2500 1 Pd Pd3 4 0.2500 0.2500 0.7500 1 ]
OQMD
1505047
YLu2(FeCo2)3
data_[Y3Lu6Fe9Co18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Lu 1.2700 1.7500 1.0010 Fe 1.8300 1.4000 0.8525 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.0373] _cell_length_b [5.0373] _cell_length_c [23.4420] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [YLu2(FeCo2)3] _chemical_formula_sum '[Y3 Lu6 Fe9 Co18]' _cell_volume [515.1322] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 3 0.0000 0.0000 0.0000 1 Lu Lu1 6 0.0000 0.0000 0.1412 1 Fe Fe2 6 0.0000 0.0000 0.3338 1 Fe Fe3 3 -0.0000 -0.0000 0.5000 1 Co Co4 18 0.0031 0.5015 0.9169 1 ]
ALEX_PBE
agm003858839
BeZnCl2
data_[Be1Zn1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Zn 1.6500 1.3500 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [4.1766] _cell_length_b [3.0456] _cell_length_c [9.1045] _cell_angle_alpha [90.0000] _cell_angle_beta [97.6908] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [BeZnCl2] _chemical_formula_sum '[Be1 Zn1 Cl2]' _cell_volume [114.7706] _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 0.5000 0.5000 0.0000 1 Zn Zn1 1 0.0000 0.5000 0.5000 1 Cl Cl2 2 0.3884 0.0000 0.1450 1 ]
QE_TB
JQE-606531
MnN
data_[Mn2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [2.6433] _cell_length_b [2.6433] _cell_length_c [3.8807] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [MnN] _chemical_formula_sum '[Mn2 N2]' _cell_volume [27.1140] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.0000 0.5000 0.2216 1 N N1 2 0.0000 0.5000 0.7342 1 ]
QE_TB
JQE-793164
TaAl
data_[Ta4Al4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.6392] _cell_length_b [3.5004] _cell_length_c [3.8605] _cell_angle_alpha [90.0000] _cell_angle_beta [92.8262] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TaAl] _chemical_formula_sum '[Ta4 Al4]' _cell_volume [130.0999] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.1554 0.0000 0.2947 1 Al Al1 4 0.0798 0.5000 0.7780 1 ]
ALEX_PBE
agm004715867
Ac8Si3PtI4
data_[Ac24Si9Pt3I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [9.1956] _cell_length_b [9.1956] _cell_length_c [24.3564] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ac8Si3PtI4] _chemical_formula_sum '[Ac24 Si9 Pt3 I12]' _cell_volume [1783.6453] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 18 0.0064 0.5032 0.7325 1 Ac Ac1 6 0.0000 0.0000 0.2658 1 Si Si2 9 0.0000 0.5000 0.0000 1 Pt Pt3 3 -0.0000 -0.0000 0.0000 1 I I4 9 0.0000 0.5000 0.5000 1 I I5 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm005556170
Dy2Sc3Tc2
data_[Dy4Sc6Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Sc 1.3600 1.6000 0.8850 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.7405] _cell_length_b [4.0522] _cell_length_c [7.9371] _cell_angle_alpha [90.0000] _cell_angle_beta [112.2948] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Dy2Sc3Tc2] _chemical_formula_sum '[Dy4 Sc6 Tc4]' _cell_volume [319.6225] _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 0.1545 0.0000 0.8022 1 Sc Sc1 4 0.1314 0.5000 0.4282 1 Sc Sc2 2 0.0000 0.5000 0.0000 1 Tc Tc3 4 0.1532 0.0000 0.2107 1 ]
ALEX_PBE
agm004306720
OsRh2Se
data_[Os2Rh4Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 Rh 2.2800 1.3500 0.7450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.0533] _cell_length_b [4.0533] _cell_length_c [7.2366] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [OsRh2Se] _chemical_formula_sum '[Os2 Rh4 Se2]' _cell_volume [118.8901] _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 [ Os Os0 2 0.0000 0.5000 0.7500 1 Rh Rh1 2 0.0000 0.0000 0.5000 1 Rh Rh2 2 0.0000 0.5000 0.2500 1 Se Se3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004281735
LaMgSb
data_[La2Mg2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.9422] _cell_length_b [3.9422] _cell_length_c [11.1366] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [LaMgSb] _chemical_formula_sum '[La2 Mg2 Sb2]' _cell_volume [173.0756] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.0052 1 Mg Mg1 2 0.0000 0.0000 0.3060 1 Sb Sb2 2 0.0000 0.0000 0.6888 1 ]
ALEX_PBE
agm001939207
Pr2GdCd
data_[Pr6Gd3Cd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Gd 1.2000 1.8000 1.0750 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6665] _cell_length_b [3.6665] _cell_length_c [33.5715] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pr2GdCd] _chemical_formula_sum '[Pr6 Gd3 Cd3]' _cell_volume [390.8456] _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 [ Pr Pr0 6 0.0000 0.0000 0.2549 1 Gd Gd1 3 -0.0000 -0.0000 0.5000 1 Cd Cd2 3 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm004125730
SrSi2Se
data_[Sr3Si6Se3] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6058] _cell_length_b [3.6058] _cell_length_c [24.5844] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SrSi2Se] _chemical_formula_sum '[Sr3 Si6 Se3]' _cell_volume [276.8163] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 3 -0.0000 -0.0000 0.5000 1 Si Si1 6 0.0000 0.0000 0.7340 1 Se Se2 3 0.0000 0.0000 0.0000 1 ]
OQMD
447162
Li2GeAs
data_[Li8Ge4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ge 2.0100 1.2500 0.7700 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3497] _cell_length_b [6.3497] _cell_length_c [6.3497] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Li2GeAs] _chemical_formula_sum '[Li8 Ge4 As4]' _cell_volume [256.0147] _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 0.2500 0.2500 0.2500 1 Ge Ge1 4 0.0000 0.0000 0.0000 1 As As2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002976864
La2YFe2
data_[La4Y2Fe4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.6375] _cell_length_b [7.6375] _cell_length_c [4.2973] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [La2YFe2] _chemical_formula_sum '[La4 Y2 Fe4]' _cell_volume [250.6668] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.1760 0.6760 0.5000 1 Y Y1 2 0.0000 0.0000 0.0000 1 Fe Fe2 4 0.1040 0.3960 0.0000 1 ]
ALEX_PBE
agm005690902
ZrPa2S3
data_[Zr16Pa32S48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Pa 1.5000 1.8000 1.0400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [7.6237] _cell_length_b [10.8168] _cell_length_c [23.1101] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [ZrPa2S3] _chemical_formula_sum '[Zr16 Pa32 S48]' _cell_volume [1905.7671] _cell_formula_units_Z [16] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 16 0.0000 0.0000 0.0827 1 Pa Pa1 16 0.0000 0.0000 0.2502 1 Pa Pa2 16 0.0000 0.0000 0.4169 1 S S3 32 0.0064 0.2448 0.0854 1 S S4 16 0.0118 0.2500 0.2500 1 ]
ALEX_PBE
agm004517319
Ca2Zn4Ga3Pt
data_[Ca2Zn4Ga3Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.1858] _cell_length_b [4.1858] _cell_length_c [10.9499] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ca2Zn4Ga3Pt] _chemical_formula_sum '[Ca2 Zn4 Ga3 Pt1]' _cell_volume [191.8481] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.5000 0.2545 1 Zn Zn1 2 0.0000 0.5000 0.6375 1 Zn Zn2 1 0.0000 0.0000 0.0000 1 Zn Zn3 1 0.5000 0.5000 0.0000 1 Ga Ga4 2 0.0000 0.5000 0.8635 1 Ga Ga5 1 0.5000 0.5000 0.5000 1 Pt Pt6 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005657806
Sm2PaP3
data_[Sm32Pa16P48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Pa 1.5000 1.8000 1.0400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [8.1113] _cell_length_b [11.4608] _cell_length_c [24.3040] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [Sm2PaP3] _chemical_formula_sum '[Sm32 Pa16 P48]' _cell_volume [2259.3380] _cell_formula_units_Z [16] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 16 0.0000 0.0000 0.2513 1 Sm Sm1 16 0.0000 0.0000 0.4177 1 Pa Pa2 16 0.0000 0.0000 0.0835 1 P P3 32 0.0054 0.2444 0.0855 1 P P4 16 0.0106 0.2500 0.2500 1 ]
OQMD
479698
ErTh2Ag
data_[Er4Th8Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Th 1.3000 1.8000 1.0800 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.6285] _cell_length_b [7.6285] _cell_length_c [7.6285] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ErTh2Ag] _chemical_formula_sum '[Er4 Th8 Ag4]' _cell_volume [443.9372] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.0000 0.0000 1 Th Th1 8 0.2500 0.2500 0.2500 1 Ag Ag2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004709627
Li3TlCr4O12
data_[Li6Tl2Cr8O24] 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 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Im-3] _cell_length_a [7.3310] _cell_length_b [7.3310] _cell_length_c [7.3310] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [204] _chemical_formula_structural [Li3TlCr4O12] _chemical_formula_sum '[Li6 Tl2 Cr8 O24]' _cell_volume [393.9865] _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 6 0.0000 0.0000 0.5000 1 Tl Tl1 2 0.0000 0.0000 0.0000 1 Cr Cr2 8 0.2500 0.2500 0.2500 1 O O3 24 0.0000 0.2974 0.1857 1 ]
ALEX_PBE
agm001248141
GdGa2As
data_[Gd1Ga2As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Ga 1.8100 1.3000 0.7600 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2091] _cell_length_b [4.2091] _cell_length_c [4.6243] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [GdGa2As] _chemical_formula_sum '[Gd1 Ga2 As1]' _cell_volume [81.9273] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 1 0.0000 0.0000 0.5000 1 Ga Ga1 2 0.0000 0.5000 0.0000 1 As As2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004232833
KSi2Sb
data_[K2Si4Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Si 1.9000 1.1000 0.5400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.5460] _cell_length_b [3.6964] _cell_length_c [7.0514] _cell_angle_alpha [90.0000] _cell_angle_beta [101.4028] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [KSi2Sb] _chemical_formula_sum '[K2 Si4 Sb2]' _cell_volume [218.3548] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0142 0.5000 0.5352 1 Si Si1 2 0.2748 0.0000 0.8711 1 Si Si2 2 0.4746 0.5000 0.9400 1 Sb Sb3 2 0.2364 0.5000 0.1536 1 ]
ALEX_SCAN
agm003858292
TaPtW2
data_[Ta2Pt2W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Pt 2.2800 1.3500 0.8050 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.4248] _cell_length_b [2.7120] _cell_length_c [5.0392] _cell_angle_alpha [90.0000] _cell_angle_beta [97.9492] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [TaPtW2] _chemical_formula_sum '[Ta2 Pt2 W4]' _cell_volume [127.5642] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.2581 0.5000 0.2605 1 Pt Pt1 2 0.0024 0.5000 0.4955 1 W W2 2 0.2411 0.0000 0.7546 1 W W3 2 0.4983 0.5000 0.9894 1 ]
OQMD
1332612
Li3ReO4
data_[Li6Re2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.9849] _cell_length_b [2.7653] _cell_length_c [5.0873] _cell_angle_alpha [90.0000] _cell_angle_beta [103.0891] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li3ReO4] _chemical_formula_sum '[Li6 Re2 O8]' _cell_volume [136.8160] _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 4 0.2427 0.5000 0.7295 1 Li Li1 2 0.0000 0.0000 0.5000 1 Re Re2 2 0.0000 0.5000 0.0000 1 O O3 4 0.1176 0.5000 0.3503 1 O O4 4 0.1246 0.0000 0.8753 1 ]
ALEX_SCAN
agm002253884
Er6As2Pt
data_[Er6As2Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 As 2.1800 1.1500 0.6600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.7992] _cell_length_b [7.7992] _cell_length_c [3.9441] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Er6As2Pt] _chemical_formula_sum '[Er6 As2 Pt1]' _cell_volume [207.7662] _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 [ Er Er0 3 0.0000 0.2564 0.5000 1 Er Er1 3 0.0000 0.5949 0.0000 1 As As2 2 0.3333 0.6667 0.5000 1 Pt Pt3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005690391
La2Ce3N4
data_[La4Ce6N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ce 1.1200 1.8500 1.0800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.0389] _cell_length_b [3.5968] _cell_length_c [8.9655] _cell_angle_alpha [90.0000] _cell_angle_beta [119.3138] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La2Ce3N4] _chemical_formula_sum '[La4 Ce6 N8]' _cell_volume [338.5055] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.1038 0.5000 0.8880 1 Ce Ce1 4 0.2074 0.0000 0.3120 1 Ce Ce2 2 0.0000 0.0000 0.5000 1 N N3 4 0.1093 0.5000 0.4151 1 N N4 4 0.1998 0.0000 0.7900 1 ]
ALEX_PBE
agm001453418
NbTcSbPt2
data_[Nb1Tc1Sb1Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Tc 1.9000 1.3500 0.7417 Sb 2.0500 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8567] _cell_length_b [4.8567] _cell_length_c [5.0979] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NbTcSbPt2] _chemical_formula_sum '[Nb1 Tc1 Sb1 Pt2]' _cell_volume [120.2480] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 1 0.0000 0.0000 0.5000 1 Tc Tc1 1 0.5000 0.5000 0.5000 1 Sb Sb2 1 0.0000 0.0000 0.0000 1 Pt Pt3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001420126
Na2Al2Ni
data_[Na2Al2Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1013] _cell_length_b [5.1013] _cell_length_c [4.6721] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Na2Al2Ni] _chemical_formula_sum '[Na2 Al2 Ni1]' _cell_volume [121.5834] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.0000 1 Na Na1 1 0.0000 0.0000 0.5000 1 Al Al2 2 0.0000 0.5000 0.0000 1 Ni Ni3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005789208
NiRuCl6
data_[Ni2Ru2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Ru 2.2000 1.3000 0.6610 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.9793] _cell_length_b [11.9723] _cell_length_c [5.9776] _cell_angle_alpha [90.0000] _cell_angle_beta [108.7542] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [NiRuCl6] _chemical_formula_sum '[Ni2 Ru2 Cl12]' _cell_volume [405.1917] _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 Ru Ru1 2 0.0000 0.5000 0.5000 1 Cl Cl2 8 0.2477 0.1323 0.2483 1 Cl Cl3 4 0.2378 0.5000 0.2611 1 ]
ALEX_PBE
agm002670953
Mo2WF
data_[Mo8W4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 W 2.3600 1.3500 0.7667 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3087] _cell_length_b [6.3087] _cell_length_c [6.3087] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Mo2WF] _chemical_formula_sum '[Mo8 W4 F4]' _cell_volume [251.0829] _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 [ Mo Mo0 8 0.2500 0.2500 0.2500 1 W W1 4 0.0000 0.0000 0.5000 1 F F2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002571491
Sc3POs
data_[Sc3P1Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 P 2.1900 1.0000 0.5500 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7562] _cell_length_b [4.7562] _cell_length_c [4.7562] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Sc3POs] _chemical_formula_sum '[Sc3 P1 Os1]' _cell_volume [107.5919] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 3 0.0000 0.0000 0.5000 1 P P1 1 0.0000 0.0000 0.0000 1 Os Os2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003693887
Sm6Er12Th
data_[Sm18Er36Th3] 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 [R-3] _cell_length_a [11.9292] _cell_length_b [11.9292] _cell_length_c [15.0263] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Sm6Er12Th] _chemical_formula_sum '[Sm18 Er36 Th3]' _cell_volume [1851.8532] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 18 0.0100 0.4212 0.6756 1 Er Er1 18 0.0247 0.8441 0.1900 1 Er Er2 18 0.0428 0.8556 0.4148 1 Th Th3 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003928129
ZrCuIr2
data_[Zr2Cu2Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cu 1.9000 1.3500 0.8200 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.0069] _cell_length_b [2.9503] _cell_length_c [4.8394] _cell_angle_alpha [90.0000] _cell_angle_beta [102.1645] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [ZrCuIr2] _chemical_formula_sum '[Zr2 Cu2 Ir4]' _cell_volume [125.7098] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.0000 0.0000 0.5000 1 Cu Cu1 2 0.0000 0.5000 0.0000 1 Ir Ir2 4 0.2478 0.0000 0.2316 1 ]
ALEX_PBE
agm003547935
Pr3SnBr3
data_[Pr18Sn6Br18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sn 1.9600 1.4500 0.8300 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [7.4887] _cell_length_b [7.4887] _cell_length_c [32.8026] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Pr3SnBr3] _chemical_formula_sum '[Pr18 Sn6 Br18]' _cell_volume [1593.1372] _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 [ Pr Pr0 18 0.0000 0.3303 0.9443 1 Sn Sn1 6 0.0000 0.0000 0.3333 1 Br Br2 18 0.0000 0.6606 0.8898 1 ]
ALEX_PBE
agm002446378
TaSnCl3
data_[Ta1Sn1Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Sn 1.9600 1.4500 0.8300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9169] _cell_length_b [4.9169] _cell_length_c [4.9169] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TaSnCl3] _chemical_formula_sum '[Ta1 Sn1 Cl3]' _cell_volume [118.8703] _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 [ Ta Ta0 1 0.0000 0.0000 0.0000 1 Sn Sn1 1 0.5000 0.5000 0.5000 1 Cl Cl2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002799999
Mg2BeTl
data_[Mg8Be4Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Be 1.5700 1.0500 0.5900 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.1004] _cell_length_b [8.1004] _cell_length_c [5.4689] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Mg2BeTl] _chemical_formula_sum '[Mg8 Be4 Tl4]' _cell_volume [358.8558] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 8 0.1760 0.7500 0.1250 1 Be Be1 4 0.0000 0.0000 0.0000 1 Tl Tl2 4 0.0000 0.0000 0.5000 1 ]
OQMD
1458548
LaHgB4
data_[La2Hg2B8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Hg 2.0000 1.5000 1.2450 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.2157] _cell_length_b [5.4717] _cell_length_c [8.9503] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [LaHgB4] _chemical_formula_sum '[La2 Hg2 B8]' _cell_volume [157.4859] _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 [ La La0 2 0.0000 0.0000 0.5000 1 Hg Hg1 2 0.0000 0.0000 0.0000 1 B B2 8 0.0000 0.3162 0.2383 1 ]
ALEX_PBE
agm004279167
MnFe2Pt
data_[Mn2Fe4Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.6596] _cell_length_b [3.6596] _cell_length_c [7.7384] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [MnFe2Pt] _chemical_formula_sum '[Mn2 Fe4 Pt2]' _cell_volume [103.6367] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.0000 0.0000 0.0000 1 Fe Fe1 4 0.0000 0.5000 0.2500 1 Pt Pt2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003665693
Li7Cd4Au
data_[Li14Cd8Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cd 1.6900 1.5500 1.0900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.9120] _cell_length_b [4.9138] _cell_length_c [7.4836] _cell_angle_alpha [90.0000] _cell_angle_beta [117.4798] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li7Cd4Au] _chemical_formula_sum '[Li14 Cd8 Au2]' _cell_volume [453.8683] _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 4 0.0632 0.0000 0.3913 1 Li Li1 4 0.1988 0.0000 0.1909 1 Li Li2 4 0.2077 0.0000 0.8362 1 Li Li3 2 0.0000 0.5000 0.0000 1 Cd Cd4 4 0.0817 0.5000 0.7210 1 Cd Cd5 4 0.1736 0.5000 0.4035 1 Au Au6 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004830327
K2ErTmS4
data_[K2Er1Tm1S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.9401] _cell_length_b [4.0072] _cell_length_c [7.7136] _cell_angle_alpha [90.0000] _cell_angle_beta [107.4407] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [K2ErTmS4] _chemical_formula_sum '[K2 Er1 Tm1 S4]' _cell_volume [204.6570] _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 K K1 1 0.5000 0.0000 0.0000 1 Er Er2 1 0.5000 0.5000 0.5000 1 Tm Tm3 1 0.0000 0.0000 0.5000 1 S S4 2 0.2321 0.5000 0.6995 1 S S5 2 0.2658 0.0000 0.3001 1 ]
ALEX_PBE
agm001974189
Dy2ErHf
data_[Dy6Er3Hf3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 Hf 1.3000 1.5500 0.8500 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3266] _cell_length_b [3.3266] _cell_length_c [35.7860] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Dy2ErHf] _chemical_formula_sum '[Dy6 Er3 Hf3]' _cell_volume [342.9525] _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 [ Dy Dy0 6 0.0000 0.0000 0.0868 1 Er Er1 3 -0.0000 -0.0000 0.5000 1 Hf Hf2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004182500
ZnHgMo2
data_[Zn3Hg3Mo6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Hg 2.0000 1.5000 1.2450 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.8806] _cell_length_b [2.8806] _cell_length_c [28.1242] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ZnHgMo2] _chemical_formula_sum '[Zn3 Hg3 Mo6]' _cell_volume [202.1061] _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 [ Zn Zn0 3 -0.0000 -0.0000 0.0000 1 Hg Hg1 3 0.0000 0.0000 0.5000 1 Mo Mo2 6 0.0000 0.0000 0.2542 1 ]
OQMD
1514634
LiMn3As5
data_[Li1Mn3As5] 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 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.0708] _cell_length_b [5.0708] _cell_length_c [7.5619] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [LiMn3As5] _chemical_formula_sum '[Li1 Mn3 As5]' _cell_volume [168.3935] _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 Mn Mn1 3 0.0000 0.5000 0.5000 1 As As2 4 0.3333 0.6667 0.2368 1 As As3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002875253
BaFeP2
data_[Ba4Fe4P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [5.1076] _cell_length_b [5.1076] _cell_length_c [13.9158] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [BaFeP2] _chemical_formula_sum '[Ba4 Fe4 P8]' _cell_volume [363.0300] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.0000 1 Fe Fe1 4 0.0000 0.0000 0.5000 1 P P2 8 0.0000 0.2500 0.6250 1 ]
ALEX_PBE
agm002999123
Ba2Na2Au
data_[Ba4Na4Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.1093] _cell_length_b [8.1093] _cell_length_c [5.7964] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ba2Na2Au] _chemical_formula_sum '[Ba4 Na4 Au2]' _cell_volume [381.1767] _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 0.1846 0.6846 0.5000 1 Na Na1 4 0.1411 0.3589 0.0000 1 Au Au2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001832620
TmAgSn
data_[Tm2Ag2Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.5087] _cell_length_b [3.5087] _cell_length_c [11.4880] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [TmAgSn] _chemical_formula_sum '[Tm2 Ag2 Sn2]' _cell_volume [141.4323] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 2 0.0000 0.0000 0.6276 1 Ag Ag1 2 0.0000 0.0000 0.2830 1 Sn Sn2 2 0.0000 0.0000 0.9394 1 ]
ALEX_PBE
agm005923051
Ti2ZnIr2
data_[Ti4Zn2Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Zn 1.6500 1.3500 0.8800 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.1717] _cell_length_b [4.3556] _cell_length_c [2.9139] _cell_angle_alpha [90.0000] _cell_angle_beta [97.9600] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ti2ZnIr2] _chemical_formula_sum '[Ti4 Zn2 Ir4]' _cell_volume [165.5608] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.1490 0.0000 0.9165 1 Zn Zn1 2 0.0000 0.5000 0.0000 1 Ir Ir2 4 0.1782 0.5000 0.4538 1 ]
ALEX_PBE
agm004401087
CaOs2Se
data_[Ca2Os4Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Os 2.2000 1.3000 0.6730 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.1419] _cell_length_b [2.9547] _cell_length_c [4.5965] _cell_angle_alpha [90.0000] _cell_angle_beta [112.9083] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CaOs2Se] _chemical_formula_sum '[Ca2 Os4 Se2]' _cell_volume [139.3885] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.5000 1 Os Os1 4 0.2200 0.0000 0.2373 1 Se Se2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005409811
RbTe3Rh
data_[Rb1Te3Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Te 2.1000 1.4000 1.2933 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.4058] _cell_length_b [5.4058] _cell_length_c [5.4058] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [RbTe3Rh] _chemical_formula_sum '[Rb1 Te3 Rh1]' _cell_volume [157.9692] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.5000 0.5000 0.5000 1 Te Te1 3 0.0000 0.0000 0.5000 1 Rh Rh2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003059622
CoAgSe2
data_[Co4Ag4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ag 1.9300 1.6000 1.0867 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.7650] _cell_length_b [6.6955] _cell_length_c [6.4276] _cell_angle_alpha [90.0000] _cell_angle_beta [117.7819] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [CoAgSe2] _chemical_formula_sum '[Co4 Ag4 Se8]' _cell_volume [295.6564] _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 0.3643 0.2500 1 Ag Ag1 4 0.0000 0.0450 0.7500 1 Se Se2 8 0.1709 0.3614 0.6631 1 ]
ALEX_PBE
agm004609015
Dy2Ho(ErSe2)3
data_[Dy4Ho2Er6Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.6611] _cell_length_b [4.0425] _cell_length_c [8.1338] _cell_angle_alpha [90.0000] _cell_angle_beta [103.6110] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Dy2Ho(ErSe2)3] _chemical_formula_sum '[Dy4 Ho2 Er6 Se12]' _cell_volume [564.4024] _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 0.1669 0.0000 0.3338 1 Ho Ho1 2 0.0000 0.5000 0.0000 1 Er Er2 4 0.1671 0.0000 0.8329 1 Er Er3 2 0.0000 0.5000 0.5000 1 Se Se4 4 0.0009 0.0000 0.7493 1 Se Se5 4 0.1657 0.5000 0.5853 1 Se Se6 4 0.1668 0.5000 0.0806 1 ]
OQMD
520481
PmGa2Ag
data_[Pm4Ga8Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9028] _cell_length_b [6.9028] _cell_length_c [6.9028] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PmGa2Ag] _chemical_formula_sum '[Pm4 Ga8 Ag4]' _cell_volume [328.9034] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.0000 0.0000 1 Ga Ga1 8 0.2500 0.2500 0.2500 1 Ag Ag2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001573986
RbTcP2C
data_[Rb1Tc1P2C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tc 1.9000 1.3500 0.7417 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9611] _cell_length_b [4.9611] _cell_length_c [4.1489] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbTcP2C] _chemical_formula_sum '[Rb1 Tc1 P2 C1]' _cell_volume [102.1163] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.0000 1 Tc Tc1 1 0.5000 0.5000 0.5000 1 P P2 2 0.0000 0.5000 0.0000 1 C C3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001194247
Sm5Hf
data_[Sm10Hf2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Hf 1.3000 1.5500 0.8500 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.9677] _cell_length_b [15.1142] _cell_length_c [4.9889] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Sm5Hf] _chemical_formula_sum '[Sm10 Hf2]' _cell_volume [374.5757] _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 4 0.0000 0.1604 0.5000 1 Sm Sm1 4 0.0000 0.3411 0.0000 1 Sm Sm2 2 0.0000 0.5000 0.5000 1 Hf Hf3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003864169
Be2CrMo
data_[Be4Cr2Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Cr 1.6600 1.4000 0.9400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [3.3640] _cell_length_b [3.9229] _cell_length_c [6.7314] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [Be2CrMo] _chemical_formula_sum '[Be4 Cr2 Mo2]' _cell_volume [88.8321] _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 0.0424 1 Be Be1 2 0.0000 0.5000 0.2242 1 Cr Cr2 2 0.0000 0.0000 0.4551 1 Mo Mo3 2 0.0000 0.5000 0.7782 1 ]
ALEX_PBE
agm005035255
LiTbUS3
data_[Li2Tb2U2S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tb 1.1000 1.7500 0.9815 U 1.3800 1.7500 0.9913 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.1214] _cell_length_b [3.7493] _cell_length_c [8.3712] _cell_angle_alpha [90.0000] _cell_angle_beta [102.8618] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [LiTbUS3] _chemical_formula_sum '[Li2 Tb2 U2 S6]' _cell_volume [248.5031] _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 0.4120 0.2500 0.4209 1 Tb Tb1 2 0.1608 0.7500 0.1660 1 U U2 2 0.3268 0.2500 0.7942 1 S S3 2 0.0803 0.7500 0.8257 1 S S4 2 0.2855 0.7500 0.5151 1 S S5 2 0.4038 0.2500 0.1384 1 ]
ALEX_PBE
agm001307252
CaLuSiPd
data_[Ca4Lu4Si4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Lu 1.2700 1.7500 1.0010 Si 1.9000 1.1000 0.5400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9638] _cell_length_b [6.9638] _cell_length_c [6.9638] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaLuSiPd] _chemical_formula_sum '[Ca4 Lu4 Si4 Pd4]' _cell_volume [337.7075] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.0000 1 Lu Lu1 4 0.0000 0.0000 0.5000 1 Si Si2 4 0.2500 0.2500 0.7500 1 Pd Pd3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005149548
Na2LiGeCl5
data_[Na8Li4Ge4Cl20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 Ge 2.0100 1.2500 0.7700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [3.9978] _cell_length_b [17.1273] _cell_length_c [13.1879] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Na2LiGeCl5] _chemical_formula_sum '[Na8 Li4 Ge4 Cl20]' _cell_volume [902.9871] _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 [ Na Na0 4 0.0000 0.3264 0.8126 1 Na Na1 4 0.0000 0.3941 0.1309 1 Li Li2 4 0.0000 0.2771 0.5513 1 Ge Ge3 4 0.0000 0.0491 0.9379 1 Cl Cl4 4 0.0000 0.0336 0.7486 1 Cl Cl5 4 0.0000 0.1395 0.4750 1 Cl Cl6 4 0.0000 0.1875 0.9218 1 Cl Cl7 4 0.0000 0.2346 0.1797 1 Cl Cl8 4 0.0000 0.4341 0.5662 1 ]
OQMD
298264
NdRu3
data_[Nd2Ru6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0799] _cell_length_b [4.0799] _cell_length_c [8.1516] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [NdRu3] _chemical_formula_sum '[Nd2 Ru6]' _cell_volume [135.6854] _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 2 0.0000 0.0000 0.0000 1 Ru Ru1 4 0.0000 0.5000 0.2500 1 Ru Ru2 2 0.0000 0.0000 0.5000 1 ]
OQMD
1510555
PrNd2(GePd)4
data_[Pr2Nd4Ge8Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Ge 2.0100 1.2500 0.7700 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.1642] _cell_length_b [4.3819] _cell_length_c [25.2552] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [PrNd2(GePd)4] _chemical_formula_sum '[Pr2 Nd4 Ge8 Pd8]' _cell_volume [460.8376] _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 0.0000 1 Nd Nd1 4 0.0000 0.5000 0.1476 1 Ge Ge2 4 0.0000 0.0000 0.4503 1 Ge Ge3 4 0.0000 0.5000 0.3049 1 Pd Pd4 4 0.0000 0.0000 0.2502 1 Pd Pd5 4 0.0000 0.5000 0.4034 1 ]
OQMD
787631
HfNbCuSn
data_[Hf4Nb4Cu4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Nb 1.6000 1.4500 0.8200 Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6771] _cell_length_b [6.6771] _cell_length_c [6.6771] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HfNbCuSn] _chemical_formula_sum '[Hf4 Nb4 Cu4 Sn4]' _cell_volume [297.6915] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.2500 0.2500 0.7500 1 Nb Nb1 4 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.0000 0.0000 0.5000 1 Sn Sn3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003810720
BeAg2Os
data_[Be2Ag4Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Ag 1.9300 1.6000 1.0867 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.4666] _cell_length_b [2.6720] _cell_length_c [4.9560] _cell_angle_alpha [90.0000] _cell_angle_beta [110.4020] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [BeAg2Os] _chemical_formula_sum '[Be2 Ag4 Os2]' _cell_volume [117.4976] _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 0.0032 0.5000 0.4300 1 Ag Ag1 2 0.2192 0.0000 0.7640 1 Ag Ag2 2 0.4964 0.5000 0.9887 1 Os Os3 2 0.2811 0.5000 0.3173 1 ]
OQMD
390263
Pr2ErLu
data_[Pr8Er4Lu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Er 1.2400 1.7500 1.0300 Lu 1.2700 1.7500 1.0010 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.0818] _cell_length_b [8.0818] _cell_length_c [8.0818] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Pr2ErLu] _chemical_formula_sum '[Pr8 Er4 Lu4]' _cell_volume [527.8707] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 8 0.2500 0.2500 0.2500 1 Er Er1 4 0.0000 0.0000 0.5000 1 Lu Lu2 4 0.0000 0.0000 0.0000 1 ]
OQMD
1610619
K4Na2SbP
data_[K4Na2Sb1P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 Sb 2.0500 1.4500 0.8300 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [5.4378] _cell_length_b [5.4378] _cell_length_c [10.7341] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [K4Na2SbP] _chemical_formula_sum '[K4 Na2 Sb1 P1]' _cell_volume [274.8781] _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 0.0000 0.3250 1 K K1 2 0.3333 0.6667 0.1556 1 Na Na2 1 0.6667 0.3333 0.0000 1 Na Na3 1 0.6667 0.3333 0.5000 1 Sb Sb4 1 0.3333 0.6667 0.5000 1 P P5 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004825151
CaCe2DySe4
data_[Ca1Ce2Dy1Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ce 1.1200 1.8500 1.0800 Dy 1.2200 1.7500 1.1310 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.1933] _cell_length_b [4.1404] _cell_length_c [7.3082] _cell_angle_alpha [90.0000] _cell_angle_beta [109.0267] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [CaCe2DySe4] _chemical_formula_sum '[Ca1 Ce2 Dy1 Se4]' _cell_volume [205.7678] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.0000 1 Ce Ce1 1 0.0000 0.5000 0.5000 1 Ce Ce2 1 0.5000 0.0000 0.5000 1 Dy Dy3 1 0.0000 0.0000 0.0000 1 Se Se4 2 0.2445 0.5000 0.2384 1 Se Se5 2 0.2511 0.0000 0.7602 1 ]
ALEX_PBE
agm003626619
BaSrZn2
data_[Ba2Sr2Zn4] 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 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [4.6036] _cell_length_b [6.4814] _cell_length_c [9.1973] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [BaSrZn2] _chemical_formula_sum '[Ba2 Sr2 Zn4]' _cell_volume [274.4289] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.1464 0.6762 1 Sr Sr1 2 0.5000 0.3586 0.3187 1 Zn Zn2 2 0.0000 0.3476 0.0267 1 Zn Zn3 2 0.5000 0.1710 0.9784 1 ]
ALEX_PBE
agm005710626
Pm3Y5Se8
data_[Pm9Y15Se24] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.2396] _cell_length_b [8.2396] _cell_length_c [20.3277] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pm3Y5Se8] _chemical_formula_sum '[Pm9 Y15 Se24]' _cell_volume [1195.1602] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 9 0.0000 0.5000 0.5000 1 Y Y1 9 0.0000 0.5000 0.0000 1 Y Y2 3 -0.0000 -0.0000 0.5000 1 Y Y3 3 0.0000 0.0000 0.0000 1 Se Se4 18 0.0047 0.5023 0.2524 1 Se Se5 6 0.0000 0.0000 0.2536 1 ]
ALEX_PBE
agm004919034
BaLa(PrSe2)4
data_[Ba3La3Pr12Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [8.8995] _cell_length_b [8.8995] _cell_length_c [21.9889] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [BaLa(PrSe2)4] _chemical_formula_sum '[Ba3 La3 Pr12 Se24]' _cell_volume [1508.2280] _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 3 0.0000 0.0000 0.3745 1 La La1 3 0.0000 0.0000 0.0013 1 Pr Pr2 9 0.1686 0.3373 0.8329 1 Pr Pr3 3 0.0000 0.0000 0.6254 1 Se Se4 9 0.0403 0.5201 0.7556 1 Se Se5 9 0.1762 0.3524 0.5804 1 Se Se6 3 0.0000 0.0000 0.2349 1 Se Se7 3 0.0000 0.0000 0.7574 1 ]
ALEX_PBE
agm003566512
Tb3NdSc5
data_[Tb12Nd4Sc20] 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 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [8.3168] _cell_length_b [8.3168] _cell_length_c [14.4768] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Tb3NdSc5] _chemical_formula_sum '[Tb12 Nd4 Sc20]' _cell_volume [1001.3477] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.1205 0.6205 0.5000 1 Tb Tb1 4 0.0000 0.0000 0.2500 1 Nd Nd2 4 0.0000 0.5000 0.2500 1 Sc Sc3 16 0.2051 0.2949 0.3651 1 Sc Sc4 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004545021
Tl2Sn2SeS2
data_[Tl4Sn4Se2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Sn 1.9600 1.4500 0.8300 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 [14.7458] _cell_length_b [4.1645] _cell_length_c [8.1668] _cell_angle_alpha [90.0000] _cell_angle_beta [117.2106] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tl2Sn2SeS2] _chemical_formula_sum '[Tl4 Sn4 Se2 S4]' _cell_volume [446.0083] _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 4 0.0336 0.5000 0.7543 1 Sn Sn1 4 0.2288 0.0000 0.2804 1 Se Se2 2 0.0000 0.0000 0.0000 1 S S3 4 0.1515 0.0000 0.5085 1 ]
ALEX_PBE
agm003155506
PuMnAg
data_[Pu2Mn2Ag2] 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 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [2.9695] _cell_length_b [2.9695] _cell_length_c [13.6097] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [PuMnAg] _chemical_formula_sum '[Pu2 Mn2 Ag2]' _cell_volume [120.0135] _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 0.0000 0.3310 1 Mn Mn1 2 0.0000 0.0000 0.6528 1 Ag Ag2 2 0.0000 0.0000 0.0161 1 ]
ALEX_PBE
agm004062443
OsRh2Cl
data_[Os2Rh4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 Rh 2.2800 1.3500 0.7450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.7496] _cell_length_b [4.5500] _cell_length_c [9.8545] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [OsRh2Cl] _chemical_formula_sum '[Os2 Rh4 Cl2]' _cell_volume [123.2848] _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 [ Os Os0 2 0.0000 0.0000 0.5000 1 Rh Rh1 4 0.0000 0.5000 0.2284 1 Cl Cl2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004189507
Zn2CdRh
data_[Zn4Cd2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [3.0872] _cell_length_b [4.7625] _cell_length_c [8.8985] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [Zn2CdRh] _chemical_formula_sum '[Zn4 Cd2 Rh2]' _cell_volume [130.8299] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.0000 0.0000 0.9917 1 Zn Zn1 2 0.0000 0.5000 0.2319 1 Cd Cd2 2 0.0000 0.0000 0.5082 1 Rh Rh3 2 0.0000 0.5000 0.7682 1 ]
OQMD
443006
Ca2PuPd
data_[Ca8Pu4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pu 1.2800 1.7500 0.9675 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.6612] _cell_length_b [7.6612] _cell_length_c [7.6612] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ca2PuPd] _chemical_formula_sum '[Ca8 Pu4 Pd4]' _cell_volume [449.6593] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 8 0.2500 0.2500 0.2500 1 Pu Pu1 4 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004446752
CoTe
data_[Co16Te16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [7.6493] _cell_length_b [7.8543] _cell_length_c [11.5822] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [CoTe] _chemical_formula_sum '[Co16 Te16]' _cell_volume [695.8598] _cell_formula_units_Z [16] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 16 0.0000 0.0000 0.3845 1 Te Te1 16 0.0000 0.2373 0.0000 1 ]
ALEX_PBE
agm004663790
Cs3Cd(SbO3)2
data_[Cs3Cd1Sb2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cd 1.6900 1.5500 1.0900 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.4297] _cell_length_b [6.4297] _cell_length_c [7.8875] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Cs3Cd(SbO3)2] _chemical_formula_sum '[Cs3 Cd1 Sb2 O6]' _cell_volume [282.3888] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.3333 0.6667 0.6710 1 Cs Cs1 1 0.0000 0.0000 0.0000 1 Cd Cd2 1 0.0000 0.0000 0.5000 1 Sb Sb3 2 0.3333 0.6667 0.2228 1 O O4 6 0.1727 0.3454 0.3204 1 ]
ALEX_PBE
agm005898024
Ga(SbPd4)3
data_[Ga1Sb3Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0360] _cell_length_b [4.0360] _cell_length_c [15.9610] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ga(SbPd4)3] _chemical_formula_sum '[Ga1 Sb3 Pd12]' _cell_volume [259.9917] _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 [ Ga Ga0 1 0.0000 0.0000 0.0000 1 Sb Sb1 2 0.0000 0.0000 0.2415 1 Sb Sb2 1 0.0000 0.0000 0.5000 1 Pd Pd3 4 0.0000 0.5000 0.1194 1 Pd Pd4 4 0.0000 0.5000 0.3735 1 Pd Pd5 2 0.5000 0.5000 0.2484 1 Pd Pd6 1 0.5000 0.5000 0.0000 1 Pd Pd7 1 0.5000 0.5000 0.5000 1 ]
ALEX_SCAN
agm002193181
Zn3Cd
data_[Zn6Cd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.6918] _cell_length_b [5.6918] _cell_length_c [4.4806] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Zn3Cd] _chemical_formula_sum '[Zn6 Cd2]' _cell_volume [125.7088] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 6 0.1591 0.8409 0.2500 1 Cd Cd1 2 0.3333 0.6667 0.7500 1 ]
ALEX_PBE
agm005644510
Sr2Tl4Pb3
data_[Sr4Tl8Pb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Tl 1.6200 1.9000 1.3325 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.9667] _cell_length_b [5.0192] _cell_length_c [10.8744] _cell_angle_alpha [90.0000] _cell_angle_beta [105.7001] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sr2Tl4Pb3] _chemical_formula_sum '[Sr4 Tl8 Pb6]' _cell_volume [576.2449] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.1638 0.5000 0.7227 1 Tl Tl1 4 0.0033 0.0000 0.8421 1 Tl Tl2 4 0.1706 0.5000 0.3957 1 Pb Pb3 4 0.1613 0.5000 0.0581 1 Pb Pb4 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004924513
Cs2MgCdBr6
data_[Cs12Mg6Cd6Br36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.8510] _cell_length_b [7.8510] _cell_length_c [39.3370] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Cs2MgCdBr6] _chemical_formula_sum '[Cs12 Mg6 Cd6 Br36]' _cell_volume [2099.8421] _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 [ Cs Cs0 6 0.0000 0.0000 0.1240 1 Cs Cs1 6 0.0000 0.0000 0.2917 1 Mg Mg2 3 -0.0000 -0.0000 0.5000 1 Mg Mg3 3 0.0000 0.0000 0.0000 1 Cd Cd4 6 0.0000 0.0000 0.4136 1 Br Br5 18 0.0085 0.5042 0.7066 1 Br Br6 18 0.0141 0.5070 0.1254 1 ]
ALEX_PBE
agm005822091
Tm3Tl2Sn
data_[Tm6Tl4Sn2] 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 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.3648] _cell_length_b [16.1594] _cell_length_c [3.6580] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Tm3Tl2Sn] _chemical_formula_sum '[Tm6 Tl4 Sn2]' _cell_volume [317.1223] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0000 0.1609 0.5000 1 Tm Tm1 2 0.0000 0.5000 0.5000 1 Tl Tl2 4 0.0000 0.3281 0.0000 1 Sn Sn3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001486221
Cu2TcHF
data_[Cu2Tc1H1F1] 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 H 2.2000 0.2500 0.0000 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8435] _cell_length_b [3.8435] _cell_length_c [4.2365] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cu2TcHF] _chemical_formula_sum '[Cu2 Tc1 H1 F1]' _cell_volume [62.5842] _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 [ Cu Cu0 2 0.0000 0.5000 0.0000 1 Tc Tc1 1 0.5000 0.5000 0.5000 1 H H2 1 0.0000 0.0000 0.5000 1 F F3 1 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm004403641
SrMg2Tl
data_[Sr2Mg4Tl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.7100] _cell_length_b [9.5657] _cell_length_c [3.7118] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [SrMg2Tl] _chemical_formula_sum '[Sr2 Mg4 Tl2]' _cell_volume [238.2441] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1 Mg Mg1 4 0.2500 0.2500 0.5000 1 Tl Tl2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005567075
Na2Te2O5
data_[Na8Te8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ima2] _cell_length_a [14.3594] _cell_length_b [6.0777] _cell_length_c [7.3376] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [46] _chemical_formula_structural [Na2Te2O5] _chemical_formula_sum '[Na8 Te8 O20]' _cell_volume [640.3579] _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 [ Na Na0 8 0.1176 0.0340 0.9225 1 Te Te1 4 0.0000 0.0000 0.5319 1 Te Te2 4 0.2500 0.5366 0.9177 1 O O3 8 0.0210 0.7338 0.8711 1 O O4 8 0.1518 0.0962 0.5605 1 O O5 4 0.2500 0.6763 0.5062 1 ]
ALEX_PBE
agm006048389
La9Dy4Ho
data_[La18Dy8Ho2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [10.0438] _cell_length_b [10.0438] _cell_length_c [11.5375] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [La9Dy4Ho] _chemical_formula_sum '[La18 Dy8 Ho2]' _cell_volume [1007.9438] _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 12 0.2072 0.4144 0.5293 1 La La1 6 0.0783 0.5391 0.2500 1 Dy Dy2 6 0.1097 0.8903 0.2500 1 Dy Dy3 2 0.0000 0.0000 0.0000 1 Ho Ho4 2 0.3333 0.6667 0.7500 1 ]
ALEX_PBE
agm001313946
TbErMgRu
data_[Tb4Er4Mg4Ru4] 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 Mg 1.3100 1.5000 0.8600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0851] _cell_length_b [7.0851] _cell_length_c [7.0851] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbErMgRu] _chemical_formula_sum '[Tb4 Er4 Mg4 Ru4]' _cell_volume [355.6629] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.2500 0.2500 0.2500 1 Er Er1 4 0.2500 0.2500 0.7500 1 Mg Mg2 4 0.0000 0.0000 0.0000 1 Ru Ru3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003570110
Tb3YEr6
data_[Tb12Y4Er24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [10.9274] _cell_length_b [18.8319] _cell_length_c [6.1747] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Tb3YEr6] _chemical_formula_sum '[Tb12 Y4 Er24]' _cell_volume [1270.6525] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.1711 0.1097 0.5379 1 Tb Tb1 4 0.0000 0.3909 0.9300 1 Y Y2 4 0.0000 0.2044 0.8591 1 Er Er3 8 0.1652 0.4528 0.4632 1 Er Er4 8 0.2458 0.2893 0.6382 1 Er Er5 4 0.0000 0.0447 0.0905 1 Er Er6 4 0.0000 0.2812 0.3567 1 ]
ALEX_PBE
agm001443288
LaNi2SbMo
data_[La1Ni2Sb1Mo1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6812] _cell_length_b [4.6812] _cell_length_c [5.0402] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaNi2SbMo] _chemical_formula_sum '[La1 Ni2 Sb1 Mo1]' _cell_volume [110.4471] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.0000 1 Ni Ni1 2 0.0000 0.5000 0.0000 1 Sb Sb2 1 0.0000 0.0000 0.5000 1 Mo Mo3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003409674
TlIn3Sn2
data_[Tl4In12Sn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [10.6934] _cell_length_b [10.1813] _cell_length_c [6.5053] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [TlIn3Sn2] _chemical_formula_sum '[Tl4 In12 Sn8]' _cell_volume [708.2465] _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 [ Tl Tl0 4 0.0000 0.4132 0.2500 1 In In1 8 0.1461 0.2560 0.7500 1 In In2 4 0.0000 0.1048 0.2500 1 Sn Sn3 8 0.2348 0.0000 0.0000 1 ]
ALEX_PBE
agm002091397
LiBeIn
data_[Li4Be4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Be 1.5700 1.0500 0.5900 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Ima2] _cell_length_a [4.5729] _cell_length_b [6.3306] _cell_length_c [6.6414] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [46] _chemical_formula_structural [LiBeIn] _chemical_formula_sum '[Li4 Be4 In4]' _cell_volume [192.2654] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2500 0.1570 0.0463 1 Be Be1 4 0.0000 0.0000 0.7073 1 In In2 4 0.2500 0.6592 0.8612 1 ]
ALEX_PBE
agm004884717
InAg(SO4)2
data_[In3Ag3S6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [4.9029] _cell_length_b [4.9029] _cell_length_c [23.1921] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [InAg(SO4)2] _chemical_formula_sum '[In3 Ag3 S6 O24]' _cell_volume [482.8099] _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 [ In In0 3 0.0000 0.0000 0.0000 1 Ag Ag1 3 -0.0000 0.0000 0.5000 1 S S2 6 0.0000 0.0000 0.2543 1 O O3 18 0.0093 0.2924 0.7235 1 O O4 6 0.0000 0.0000 0.1912 1 ]
ALEX_PBE
agm003862876
CaSiPt2
data_[Ca3Si3Pt6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2423] _cell_length_b [4.2423] _cell_length_c [15.3827] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CaSiPt2] _chemical_formula_sum '[Ca3 Si3 Pt6]' _cell_volume [239.7588] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 3 0.0000 0.0000 0.5000 1 Si Si1 3 -0.0000 -0.0000 0.0000 1 Pt Pt2 6 0.0000 0.0000 0.2960 1 ]
OQMD
1113468
Ta2MnNi
data_[Ta8Mn4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Mn 1.5500 1.4000 0.6483 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1779] _cell_length_b [6.1779] _cell_length_c [6.1779] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Ta2MnNi] _chemical_formula_sum '[Ta8 Mn4 Ni4]' _cell_volume [235.7906] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.0000 0.0000 0.0000 1 Ta Ta1 4 0.2500 0.2500 0.2500 1 Mn Mn2 4 0.2500 0.2500 0.7500 1 Ni Ni3 4 0.0000 0.0000 0.5000 1 ]
QE_TB
JQE-760638
ScC
data_[Sc8C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [5.1194] _cell_length_b [5.1194] _cell_length_c [5.1194] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [ScC] _chemical_formula_sum '[Sc8 C8]' _cell_volume [134.1704] _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 [ Sc Sc0 8 0.0000 0.0000 0.0000 1 C C1 8 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002964621
La2Sc2C
data_[La4Sc4C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sc 1.3600 1.6000 0.8850 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.3551] _cell_length_b [6.3551] _cell_length_c [6.1718] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [La2Sc2C] _chemical_formula_sum '[La4 Sc4 C2]' _cell_volume [249.2618] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.1649 0.6649 0.5000 1 Sc Sc1 4 0.1918 0.3082 0.0000 1 C C2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005491423
Zr2AlNi5
data_[Zr4Al2Ni10] 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 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.5333] _cell_length_b [4.5333] _cell_length_c [11.0398] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Zr2AlNi5] _chemical_formula_sum '[Zr4 Al2 Ni10]' _cell_volume [226.8756] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.0000 0.2620 1 Al Al1 2 0.0000 0.0000 0.0000 1 Ni Ni2 8 0.0000 0.5000 0.1138 1 Ni Ni3 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005142414
Li5Tl(HgPd)2
data_[Li10Tl2Hg4Pd4] 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 Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.4809] _cell_length_b [9.4809] _cell_length_c [3.9910] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Li5Tl(HgPd)2] _chemical_formula_sum '[Li10 Tl2 Hg4 Pd4]' _cell_volume [358.7420] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.0773 0.7904 0.5000 1 Li Li1 2 0.0000 0.5000 0.5000 1 Tl Tl2 2 0.0000 0.0000 0.0000 1 Hg Hg3 4 0.1801 0.3199 0.0000 1 Pd Pd4 4 0.1122 0.6122 0.0000 1 ]
ALEX_PBE
agm004383869
SiIr2Ru
data_[Si2Ir4Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [2.7709] _cell_length_b [4.8057] _cell_length_c [8.5955] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [SiIr2Ru] _chemical_formula_sum '[Si2 Ir4 Ru2]' _cell_volume [114.4589] _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 0.5000 0.7469 1 Ru Ru1 2 0.0000 0.0000 0.5241 1 Ir Ir2 2 0.0000 0.0000 0.9734 1 Ir Ir3 2 0.0000 0.5000 0.2556 1 ]
ALEX_PBE
agm004816919
LaY2ScTe4
data_[La1Y2Sc1Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.5884] _cell_length_b [4.3370] _cell_length_c [7.6397] _cell_angle_alpha [90.0000] _cell_angle_beta [108.9414] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [LaY2ScTe4] _chemical_formula_sum '[La1 Y2 Sc1 Te4]' _cell_volume [237.8135] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.0000 1 Y Y1 1 0.0000 0.0000 0.0000 1 Y Y2 1 0.0000 0.5000 0.5000 1 Sc Sc3 1 0.5000 0.0000 0.5000 1 Te Te4 2 0.2445 0.0000 0.7346 1 Te Te5 2 0.2548 0.5000 0.2649 1 ]
MP
mp-758219
NiP2(H8O5)2
data_[Ni4P8H64O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.2714] _cell_length_b [10.2819] _cell_length_c [10.4102] _cell_angle_alpha [90.0000] _cell_angle_beta [92.5220] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [NiP2(H8O5)2] _chemical_formula_sum '[Ni4 P8 H64 O40]' _cell_volume [1098.3407] _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 [ Ni Ni0 4 0.0000 0.2658 0.7500 1 P P1 8 0.2357 0.0147 0.5098 1 H H2 8 0.0471 0.3145 0.5037 1 H H3 8 0.0553 0.0103 0.6962 1 H H4 8 0.0581 0.4829 0.3071 1 H H5 8 0.0608 0.1995 0.9949 1 H H6 8 0.1515 0.0977 0.4367 1 H H7 8 0.1993 0.4418 0.0827 1 H H8 8 0.2441 0.1826 0.1937 1 H H9 8 0.2460 0.2945 0.3047 1 O O10 8 0.0231 0.2748 0.9472 1 O O11 8 0.1526 0.0772 0.0887 1 O O12 8 0.1655 0.4006 0.4130 1 O O13 8 0.2011 0.2683 0.7424 1 O O14 4 0.0000 0.0651 0.7500 1 O O15 4 0.0000 0.4638 0.7500 1 ]