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8.78k
ALEX_PBE
agm003393184
Ac(LaPm)2
data_[Ac2La4Pm4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 La 1.1000 1.9500 1.1720 Pm 1.1300 1.8500 1.1100 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.8574] _cell_length_b [4.8574] _cell_length_c [16.2350] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ac(LaPm)2] _chemical_formula_sum '[Ac2 La4 Pm4]' _cell_volume [383.0478] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.4039 1 Ac Ac1 2 0.0000 0.0000 0.0000 1 Pm Pm2 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm005091051
NaDyCoCl6
data_[Na2Dy2Co2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Dy 1.2200 1.7500 1.1310 Co 1.8800 1.3500 0.7683 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [6.5777] _cell_length_b [6.5777] _cell_length_c [12.5445] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [NaDyCoCl6] _chemical_formula_sum '[Na2 Dy2 Co2 Cl12]' _cell_volume [470.0401] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.0000 1 Dy Dy1 2 0.3333 0.6667 0.7500 1 Co Co2 2 0.3333 0.6667 0.2500 1 Cl Cl3 12 0.0217 0.3668 0.1362 1 ]
JARVIS-DFT
JVASP-116111
YGaI
data_[Y1Ga1I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ga 1.8100 1.3000 0.7600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [5.5601] _cell_length_b [5.5601] _cell_length_c [3.5984] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [YGaI] _chemical_formula_sum '[Y1 Ga1 I1]' _cell_volume [96.3390] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.0000 1 Ga Ga1 1 0.3333 0.6667 0.0000 1 I I2 1 0.6667 0.3333 0.0000 1 ]
ALEX_PBE
agm002819165
Y2CoBi
data_[Y8Co4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Co 1.8800 1.3500 0.7683 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.8795] _cell_length_b [7.8795] _cell_length_c [6.5818] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Y2CoBi] _chemical_formula_sum '[Y8 Co4 Bi4]' _cell_volume [408.6466] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 8 0.1870 0.2500 0.6250 1 Co Co1 4 0.0000 0.0000 0.5000 1 Bi Bi2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004548967
HoMg2(CdHg)2
data_[Ho3Mg6Cd6Hg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.8957] _cell_length_b [4.8957] _cell_length_c [23.1262] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [HoMg2(CdHg)2] _chemical_formula_sum '[Ho3 Mg6 Cd6 Hg6]' _cell_volume [480.0326] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 3 0.0000 0.0000 0.0000 1 Mg Mg1 6 0.0000 0.0000 0.1399 1 Cd Cd2 6 0.0000 0.0000 0.4247 1 Hg Hg3 6 0.0000 0.0000 0.2718 1 ]
ALEX_PBE
agm004398700
BeAs2Au
data_[Be3As6Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 As 2.1800 1.1500 0.6600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.9882] _cell_length_b [2.9882] _cell_length_c [25.7986] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [BeAs2Au] _chemical_formula_sum '[Be3 As6 Au3]' _cell_volume [199.4983] _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 [ Be Be0 3 -0.0000 -0.0000 0.5000 1 As As1 6 0.0000 0.0000 0.7653 1 Au Au2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002851143
Mg2CrAu
data_[Mg8Cr4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cr 1.6600 1.4000 0.9400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.5948] _cell_length_b [7.5948] _cell_length_c [5.7113] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Mg2CrAu] _chemical_formula_sum '[Mg8 Cr4 Au4]' _cell_volume [329.4298] _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 0.2241 0.7500 0.1250 1 Cr Cr1 4 0.0000 0.0000 0.5000 1 Au Au2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005436846
In4CuCl
data_[In16Cu4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.6834] _cell_length_b [8.6834] _cell_length_c [8.6834] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [In4CuCl] _chemical_formula_sum '[In16 Cu4 Cl4]' _cell_volume [654.7332] _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 [ In In0 16 0.1254 0.1254 0.6254 1 Cu Cu1 4 0.0000 0.0000 0.0000 1 Cl Cl2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001156430
Hf2VCr
data_[Hf2V1Cr1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 V 1.6300 1.3500 0.7775 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2694] _cell_length_b [3.2694] _cell_length_c [6.5906] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Hf2VCr] _chemical_formula_sum '[Hf2 V1 Cr1]' _cell_volume [70.4466] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 2 0.0000 0.0000 0.2448 1 V V1 1 0.5000 0.5000 0.5000 1 Cr Cr2 1 0.5000 0.5000 0.0000 1 ]
OQMD
497629
ThCdPb2
data_[Th4Cd4Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Cd 1.6900 1.5500 1.0900 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.6669] _cell_length_b [7.6669] _cell_length_c [7.6669] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ThCdPb2] _chemical_formula_sum '[Th4 Cd4 Pb8]' _cell_volume [450.6782] _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 [ Th Th0 4 0.0000 0.0000 0.0000 1 Cd Cd1 4 0.0000 0.0000 0.5000 1 Pb Pb2 8 0.2500 0.2500 0.2500 1 ]
MP
mp-613785
Yb3Si2ClO8
data_[Yb12Si8Cl4O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Si 1.9000 1.1000 0.5400 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.9548] _cell_length_b [18.0579] _cell_length_c [6.3234] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Yb3Si2ClO8] _chemical_formula_sum '[Yb12 Si8 Cl4 O32]' _cell_volume [794.1603] _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 [ Yb Yb0 8 0.0153 0.0928 0.1253 1 Yb Yb1 4 0.2122 0.7500 0.3871 1 Si Si2 8 0.0184 0.1011 0.6255 1 Cl Cl3 4 0.0367 0.2500 0.2401 1 O O4 8 0.0064 0.0299 0.7835 1 O O5 8 0.0378 0.1742 0.7784 1 O O6 8 0.1701 0.6165 0.5254 1 O O7 8 0.1941 0.0928 0.4545 1 ]
ALEX_PBE
agm004142602
CrRu2Se
data_[Cr2Ru4Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Ru 2.2000 1.3000 0.6610 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.2485] _cell_length_b [2.8917] _cell_length_c [4.3450] _cell_angle_alpha [90.0000] _cell_angle_beta [92.5952] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [CrRu2Se] _chemical_formula_sum '[Cr2 Ru4 Se2]' _cell_volume [116.0838] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 2 0.2284 0.5000 0.2390 1 Ru Ru1 2 0.0020 0.0000 0.9986 1 Ru Ru2 2 0.2732 0.0000 0.7775 1 Se Se3 2 0.4964 0.0000 0.4849 1 ]
ALEX_PBE
agm004916266
SmNi(SeO4)2
data_[Sm1Ni1Se2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ni 1.9100 1.3500 0.7400 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.5429] _cell_length_b [5.5429] _cell_length_c [6.7219] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [SmNi(SeO4)2] _chemical_formula_sum '[Sm1 Ni1 Se2 O8]' _cell_volume [178.8535] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 1 0.0000 0.0000 0.5000 1 Ni Ni1 1 0.0000 0.0000 0.0000 1 Se Se2 2 0.3333 0.6667 0.7305 1 O O3 6 0.1553 0.3106 0.7871 1 O O4 2 0.3333 0.6667 0.4811 1 ]
ALEX_PBE
agm005801074
TcSb6Pt
data_[Tc4Sb24Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [C2/m] _cell_length_a [13.3318] _cell_length_b [9.4915] _cell_length_c [9.4438] _cell_angle_alpha [90.0000] _cell_angle_beta [134.6077] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TcSb6Pt] _chemical_formula_sum '[Tc4 Sb24 Pt4]' _cell_volume [850.7628] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 4 0.2500 0.2500 0.5000 1 Sb Sb1 8 0.0046 0.1544 0.1641 1 Sb Sb2 8 0.1535 0.3397 0.6496 1 Sb Sb3 4 0.1531 0.5000 0.9996 1 Sb Sb4 4 0.1670 0.5000 0.3232 1 Pt Pt5 4 0.2500 0.2500 0.0000 1 ]
ALEX_SCAN
agm003998428
Tl2AgIr
data_[Tl4Ag2Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.0006] _cell_length_b [4.5649] _cell_length_c [12.0984] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Tl2AgIr] _chemical_formula_sum '[Tl4 Ag2 Ir2]' _cell_volume [165.7168] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.0000 0.9538 1 Tl Tl1 2 0.0000 0.5000 0.7391 1 Ag Ag2 2 0.0000 0.0000 0.5550 1 Ir Ir3 2 0.0000 0.5000 0.2521 1 ]
ALEX_PBE
agm001683350
BIrSeBr2
data_[B1Ir1Se1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 Ir 2.2000 1.3500 0.7650 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4182] _cell_length_b [4.4182] _cell_length_c [4.7514] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BIrSeBr2] _chemical_formula_sum '[B1 Ir1 Se1 Br2]' _cell_volume [92.7498] _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 [ B B0 1 0.0000 0.0000 0.0000 1 Ir Ir1 1 0.5000 0.5000 0.5000 1 Se Se2 1 0.0000 0.0000 0.5000 1 Br Br3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003691131
Hf(GaPd2)6
data_[Hf3Ga18Pd36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [10.8922] _cell_length_b [10.8922] _cell_length_c [9.9080] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Hf(GaPd2)6] _chemical_formula_sum '[Hf3 Ga18 Pd36]' _cell_volume [1017.9912] _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 [ Hf Hf0 3 0.0000 0.0000 0.0000 1 Ga Ga1 18 0.0435 0.2012 0.6824 1 Pd Pd2 18 0.0487 0.2525 0.9290 1 Pd Pd3 18 0.0590 0.2494 0.4269 1 ]
ALEX_PBE
agm002038432
BeNbBiPt
data_[Be2Nb2Bi2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Nb 1.6000 1.4500 0.8200 Bi 2.0200 1.6000 1.0350 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.7437] _cell_length_b [3.7378] _cell_length_c [10.2965] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [BeNbBiPt] _chemical_formula_sum '[Be2 Nb2 Bi2 Pt2]' _cell_volume [144.0827] _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 0.9901 1 Nb Nb1 2 0.5000 0.0000 0.4196 1 Bi Bi2 2 0.0000 0.0000 0.7440 1 Pt Pt3 2 0.5000 0.0000 0.1139 1 ]
ALEX_PBE
agm005669306
Ce6Tl2Ru
data_[Ce12Tl4Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Tl 1.6200 1.9000 1.3325 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.8326] _cell_length_b [6.9278] _cell_length_c [6.8157] _cell_angle_alpha [90.0000] _cell_angle_beta [120.9196] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ce6Tl2Ru] _chemical_formula_sum '[Ce12 Tl4 Ru2]' _cell_volume [479.3117] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 8 0.0209 0.2382 0.2195 1 Ce Ce1 4 0.2359 0.0000 0.2778 1 Tl Tl2 4 0.2315 0.0000 0.7744 1 Ru Ru3 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm001828408
Tl3Ga
data_[Tl3Ga1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.2919] _cell_length_b [4.8179] _cell_length_c [7.3656] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Tl3Ga] _chemical_formula_sum '[Tl3 Ga1]' _cell_volume [116.8180] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.0000 0.5000 0.2793 1 Tl Tl1 1 0.5000 0.0000 0.5244 1 Tl Tl2 1 0.5000 0.5000 0.8330 1 Ga Ga3 1 0.0000 0.0000 0.0300 1 ]
ALEX_PBE
agm004112308
CdReRh2
data_[Cd2Re2Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Re 1.9000 1.3500 0.7125 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.7905] _cell_length_b [4.5925] _cell_length_c [10.1028] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [CdReRh2] _chemical_formula_sum '[Cd2 Re2 Rh4]' _cell_volume [129.4730] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.0000 0.0000 0.4905 1 Re Re1 2 0.0000 0.5000 0.7217 1 Rh Rh2 2 0.0000 0.0000 0.0129 1 Rh Rh3 2 0.0000 0.5000 0.2749 1 ]
ALEX_PBE
agm003494751
Al2V6Ga
data_[Al2V6Ga1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 V 1.6300 1.3500 0.7775 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.6079] _cell_length_b [5.6079] _cell_length_c [4.9518] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Al2V6Ga] _chemical_formula_sum '[Al2 V6 Ga1]' _cell_volume [134.8615] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.3333 0.6667 0.8231 1 V V1 6 0.1836 0.3672 0.3342 1 Ga Ga2 1 0.0000 0.0000 0.0000 1 ]
QE_TB
JQE-476503
HfGeTe2
data_[Hf1Ge1Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ge 2.0100 1.2500 0.7700 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8989] _cell_length_b [3.8989] _cell_length_c [5.5515] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfGeTe2] _chemical_formula_sum '[Hf1 Ge1 Te2]' _cell_volume [84.3916] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.5000 0.5000 0.5000 1 Ge Ge1 1 0.0000 0.0000 0.0000 1 Te Te2 1 0.0000 0.0000 0.5000 1 Te Te3 1 0.5000 0.5000 0.0000 1 ]
ALEX_SCAN
agm002325228
EuZn2In
data_[Eu2Zn4In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [5.2164] _cell_length_b [4.2770] _cell_length_c [7.4651] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [EuZn2In] _chemical_formula_sum '[Eu2 Zn4 In2]' _cell_volume [166.5487] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Eu Eu0 2 0.2500 0.0000 0.1913 1 Zn Zn1 2 0.0000 0.5000 0.5000 1 Zn Zn2 2 0.2500 0.0000 0.5973 1 In In3 2 0.2500 0.5000 0.8553 1 ]
ALEX_PBE
agm005838656
Pa3S2N
data_[Pa6S4N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.5734] _cell_length_b [3.5734] _cell_length_c [20.5653] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Pa3S2N] _chemical_formula_sum '[Pa6 S4 N2]' _cell_volume [227.4212] _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 [ Pa Pa0 4 0.3333 0.6667 0.1753 1 Pa Pa1 2 0.0000 0.0000 0.0000 1 S S2 4 0.3333 0.6667 0.9120 1 N N3 2 0.0000 0.0000 0.2500 1 ]
ALEX_PBE
agm003982128
Li2CoCl
data_[Li2Co1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Co 1.8800 1.3500 0.7683 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.2447] _cell_length_b [3.2447] _cell_length_c [7.0425] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Li2CoCl] _chemical_formula_sum '[Li2 Co1 Cl1]' _cell_volume [74.1455] _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 0.0187 1 Li Li1 1 0.5000 0.5000 0.2815 1 Co Co2 1 0.5000 0.5000 0.8411 1 Cl Cl3 1 0.0000 0.0000 0.3587 1 ]
ALEX_SCAN
agm002148990
BaSnF6
data_[Ba3Sn3F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sn 1.9600 1.4500 0.8300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.5109] _cell_length_b [7.5109] _cell_length_c [7.4011] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [BaSnF6] _chemical_formula_sum '[Ba3 Sn3 F18]' _cell_volume [361.5874] _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 0.5000 1 Sn Sn1 3 0.0000 0.0000 0.0000 1 F F2 18 0.0943 0.5472 0.8334 1 ]
ALEX_PBE
agm004618784
Pr6As3P2Pb
data_[Pr12As6P4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.7122] _cell_length_b [4.2945] _cell_length_c [8.7189] _cell_angle_alpha [90.0000] _cell_angle_beta [102.3025] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr6As3P2Pb] _chemical_formula_sum '[Pr12 As6 P4 Pb2]' _cell_volume [684.5598] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0044 0.0000 0.2705 1 Pr Pr1 4 0.1692 0.5000 0.5808 1 Pr Pr2 4 0.1743 0.5000 0.0967 1 As As3 4 0.1644 0.0000 0.8344 1 As As4 2 0.0000 0.5000 0.5000 1 P P5 4 0.1686 0.0000 0.3378 1 Pb Pb6 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003331551
Dy3Sc3Tl2
data_[Dy12Sc12Tl8] 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 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.8158] _cell_length_b [11.4998] _cell_length_c [16.0293] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Dy3Sc3Tl2] _chemical_formula_sum '[Dy12 Sc12 Tl8]' _cell_volume [887.7159] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 8 0.0000 0.0585 0.6040 1 Dy Dy1 4 0.0000 0.3079 0.7500 1 Sc Sc2 8 0.0000 0.3708 0.5415 1 Sc Sc3 4 0.0000 0.4068 0.2500 1 Tl Tl4 8 0.0000 0.2293 0.1172 1 ]
ALEX_PBE
agm005578630
Ho3Cd3In2
data_[Ho12Cd12In8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.7248] _cell_length_b [11.3108] _cell_length_c [15.4470] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Ho3Cd3In2] _chemical_formula_sum '[Ho12 Cd12 In8]' _cell_volume [825.5133] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 8 0.0000 0.0811 0.1124 1 Ho Ho1 4 0.0000 0.3480 0.2500 1 Cd Cd2 8 0.0000 0.3849 0.0354 1 Cd Cd3 4 0.0000 0.3776 0.7500 1 In In4 8 0.0000 0.2072 0.6109 1 ]
OQMD
801098
HfTaFeGe
data_[Hf4Ta4Fe4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ta 1.5000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3728] _cell_length_b [6.3728] _cell_length_c [6.3728] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HfTaFeGe] _chemical_formula_sum '[Hf4 Ta4 Fe4 Ge4]' _cell_volume [258.8215] _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 Ta Ta1 4 0.0000 0.0000 0.0000 1 Fe Fe2 4 0.0000 0.0000 0.5000 1 Ge Ge3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm002790298
LaAl2Ru
data_[La4Al8Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Al 1.6100 1.2500 0.6750 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [5.0001] _cell_length_b [5.0001] _cell_length_c [16.3664] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [LaAl2Ru] _chemical_formula_sum '[La4 Al8 Ru4]' _cell_volume [409.1817] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.0000 1 Al Al1 8 0.0000 0.2500 0.6250 1 Ru Ru2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm006138327
PuZr6Hg5
data_[Pu2Zr12Hg10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Zr 1.3300 1.5500 0.8600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.0011] _cell_length_b [14.9007] _cell_length_c [7.0577] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [PuZr6Hg5] _chemical_formula_sum '[Pu2 Zr12 Hg10]' _cell_volume [525.9421] _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 0.0000 1 Zr Zr1 8 0.0000 0.1615 0.2448 1 Zr Zr2 4 0.0000 0.5000 0.2411 1 Hg Hg3 4 0.0000 0.3300 0.0000 1 Hg Hg4 4 0.0000 0.3321 0.5000 1 Hg Hg5 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005522426
Pb5W3
data_[Pb10W6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pb 2.3300 1.8000 1.1225 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [8.4775] _cell_length_b [8.4775] _cell_length_c [5.8547] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [Pb5W3] _chemical_formula_sum '[Pb10 W6]' _cell_volume [364.3901] _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 [ Pb Pb0 6 0.0000 0.2451 0.2500 1 Pb Pb1 4 0.3333 0.6667 0.0000 1 W W2 6 0.0000 0.3995 0.7500 1 ]
ALEX_PBE
agm001008409
CsKBr
data_[Cs4K4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.8677] _cell_length_b [4.9691] _cell_length_c [15.1346] _cell_angle_alpha [90.0000] _cell_angle_beta [109.8768] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CsKBr] _chemical_formula_sum '[Cs4 K4 Br4]' _cell_volume [768.6066] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0692 0.0000 0.8522 1 K K1 4 0.2010 0.5000 0.6072 1 Br Br2 4 0.0914 0.5000 0.3738 1 ]
ALEX_PBE
agm001293885
TmScTiAl
data_[Tm4Sc4Ti4Al4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Sc 1.3600 1.6000 0.8850 Ti 1.5400 1.4000 0.8517 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0269] _cell_length_b [7.0269] _cell_length_c [7.0269] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TmScTiAl] _chemical_formula_sum '[Tm4 Sc4 Ti4 Al4]' _cell_volume [346.9642] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0000 0.0000 0.0000 1 Sc Sc1 4 0.0000 0.0000 0.5000 1 Ti Ti2 4 0.2500 0.2500 0.2500 1 Al Al3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm003359065
Sm3Zn2Cu9
data_[Sm6Zn4Cu18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.2266] _cell_length_b [8.8518] _cell_length_c [12.5406] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Sm3Zn2Cu9] _chemical_formula_sum '[Sm6 Zn4 Cu18]' _cell_volume [469.1809] _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 0.0000 0.2008 1 Sm Sm1 2 0.0000 0.0000 0.5000 1 Zn Zn2 4 0.0000 0.2021 0.0000 1 Cu Cu3 8 0.0000 0.2835 0.3741 1 Cu Cu4 8 0.0000 0.3565 0.1695 1 Cu Cu5 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005681522
Pr2Zr3Sn4
data_[Pr4Zr6Sn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Zr 1.3300 1.5500 0.8600 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.9772] _cell_length_b [7.9652] _cell_length_c [7.8281] _cell_angle_alpha [90.0000] _cell_angle_beta [109.9828] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Pr2Zr3Sn4] _chemical_formula_sum '[Pr4 Zr6 Sn8]' _cell_volume [467.4503] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.1863 0.6688 0.5594 1 Zr Zr1 4 0.2547 0.1697 0.7481 1 Zr Zr2 2 0.5000 0.0000 0.5000 1 Sn Sn3 4 0.0867 0.0409 0.3560 1 Sn Sn4 4 0.4914 0.6357 0.3603 1 ]
ALEX_PBE
agm001028500
BaSbSe
data_[Ba4Sb4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [12.3972] _cell_length_b [5.9791] _cell_length_c [5.9173] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [BaSbSe] _chemical_formula_sum '[Ba4 Sb4 Se4]' _cell_volume [438.6103] _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 0.1886 0.0000 0.1438 1 Sb Sb1 2 0.0000 0.0000 0.6456 1 Sb Sb2 2 0.5000 0.0000 0.4485 1 Se Se3 4 0.3082 0.0000 0.6424 1 ]
ALEX_PBE
agm001261339
VSiW
data_[V1Si1W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Si 1.9000 1.1000 0.5400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.2562] _cell_length_b [4.2562] _cell_length_c [2.6920] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [VSiW] _chemical_formula_sum '[V1 Si1 W1]' _cell_volume [42.2343] _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 [ V V0 1 0.3333 0.6667 0.3276 1 Si Si1 1 0.6667 0.3333 0.6491 1 W W2 1 0.0000 0.0000 0.0233 1 ]
ALEX_PBE
agm002279281
InGeI
data_[In2Ge2I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ge 2.0100 1.2500 0.7700 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.1388] _cell_length_b [4.1388] _cell_length_c [13.0587] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [InGeI] _chemical_formula_sum '[In2 Ge2 I2]' _cell_volume [193.7219] _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 [ In In0 2 0.0000 0.0000 0.3063 1 Ge Ge1 2 0.3333 0.6667 0.4627 1 I I2 2 0.3333 0.6667 0.8485 1 ]
QE_TB
JQE-856627
ZrC
data_[Zr2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.3673] _cell_length_b [4.7620] _cell_length_c [3.3673] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [ZrC] _chemical_formula_sum '[Zr2 C2]' _cell_volume [53.9939] _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 0.0500 1 C C1 2 0.0000 0.5000 -0.0000 1 ]
ALEX_PBE
agm004767913
Cs2SrBO4
data_[Cs16Sr8B8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sr 0.9500 2.0000 1.3200 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [5.5316] _cell_length_b [11.7386] _cell_length_c [25.6875] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [Cs2SrBO4] _chemical_formula_sum '[Cs16 Sr8 B8 O32]' _cell_volume [1667.9633] _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 [ Cs Cs0 16 0.0000 0.0000 0.1831 1 Sr Sr1 8 0.0000 0.0000 0.0000 1 B B2 8 0.0000 0.0000 0.5000 1 O O3 32 0.1041 0.1700 0.7165 1 ]
ALEX_PBE
agm001380357
LiAcCeSb
data_[Li4Ac4Ce4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ac 1.1000 1.9500 1.2600 Ce 1.1200 1.8500 1.0800 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8441] _cell_length_b [7.8441] _cell_length_c [7.8441] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiAcCeSb] _chemical_formula_sum '[Li4 Ac4 Ce4 Sb4]' _cell_volume [482.6409] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2500 0.2500 0.2500 1 Ac Ac1 4 0.0000 0.0000 0.0000 1 Ce Ce2 4 0.0000 0.0000 0.5000 1 Sb Sb3 4 0.2500 0.2500 0.7500 1 ]
MP
mp-24729
RbGa2P2H5O11
data_[Rb4Ga8P8H20O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ga 1.8100 1.3000 0.7600 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 [P2_1/c] _cell_length_a [9.7649] _cell_length_b [9.7452] _cell_length_c [12.2887] _cell_angle_alpha [90.0000] _cell_angle_beta [128.5046] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [RbGa2P2H5O11] _chemical_formula_sum '[Rb4 Ga8 P8 H20 O44]' _cell_volume [915.1237] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.3826 0.1940 0.8993 1 Ga Ga1 4 0.0177 0.0450 0.1291 1 Ga Ga2 4 0.2823 0.7280 0.1849 1 P P3 4 0.1580 0.6829 0.8679 1 P P4 4 0.3544 0.0271 0.1499 1 H H5 4 0.0482 0.2037 0.9781 1 H H6 4 0.0698 0.5268 0.1766 1 H H7 4 0.1600 0.0238 0.6052 1 H H8 4 0.1994 0.0824 0.4679 1 H H9 4 0.3523 0.1354 0.6209 1 O O10 4 0.0000 0.2192 0.1965 1 O O11 4 0.0534 0.6436 0.5573 1 O O12 4 0.0798 0.5367 0.8023 1 O O13 4 0.1450 0.5537 0.1512 1 O O14 4 0.2238 0.1402 0.5439 1 O O15 4 0.2279 0.0089 0.9882 1 O O16 4 0.2566 0.0879 0.2014 1 O O17 4 0.2670 0.6678 0.0265 1 O O18 4 0.2839 0.7288 0.8394 1 O O19 4 0.4329 0.6160 0.7203 1 O O20 4 0.4979 0.6204 0.3162 1 ]
ALEX_PBE
agm004615936
Ba3Ac(PmTe3)2
data_[Ba6Ac2Pm4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ac 1.1000 1.9500 1.2600 Pm 1.1300 1.8500 1.1100 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.1642] _cell_length_b [14.1192] _cell_length_c [8.3775] _cell_angle_alpha [90.0000] _cell_angle_beta [108.9684] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ba3Ac(PmTe3)2] _chemical_formula_sum '[Ba6 Ac2 Pm4 Te12]' _cell_volume [913.2492] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.1633 0.5000 1 Ba Ba1 2 0.0000 0.5000 0.5000 1 Ac Ac2 2 0.0000 0.0000 0.0000 1 Pm Pm3 4 0.0000 0.3328 0.0000 1 Te Te4 8 0.2477 0.1716 0.2281 1 Te Te5 4 0.2315 0.5000 0.2249 1 ]
ALEX_PBE
agm001536692
LiZrPt2Rh
data_[Li1Zr1Pt2Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zr 1.3300 1.5500 0.8600 Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0304] _cell_length_b [5.0304] _cell_length_c [4.7850] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiZrPt2Rh] _chemical_formula_sum '[Li1 Zr1 Pt2 Rh1]' _cell_volume [121.0833] _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 0.5000 0.5000 0.5000 1 Zr Zr1 1 0.0000 0.0000 0.0000 1 Pt Pt2 2 0.0000 0.5000 0.0000 1 Rh Rh3 1 0.0000 0.0000 0.5000 1 ]
QE_TB
JQE-357330
CoCl
data_[Co8Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [5.4270] _cell_length_b [5.4270] _cell_length_c [5.4270] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [CoCl] _chemical_formula_sum '[Co8 Cl8]' _cell_volume [159.8384] _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 [ Co Co0 8 0.0000 0.0000 0.5000 1 Cl Cl1 8 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002203592
CaNbGa2
data_[Ca4Nb4Ga8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Nb 1.6000 1.4500 0.8200 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8068] _cell_length_b [6.8068] _cell_length_c [6.8068] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CaNbGa2] _chemical_formula_sum '[Ca4 Nb4 Ga8]' _cell_volume [315.3783] _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 Nb Nb1 4 0.0000 0.0000 0.5000 1 Ga Ga2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005209501
PuNiBP
data_[Pu2Ni2B2P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Ni 1.9100 1.3500 0.7400 B 2.0400 0.8500 0.4100 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.8688] _cell_length_b [3.8688] _cell_length_c [7.8203] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [PuNiBP] _chemical_formula_sum '[Pu2 Ni2 B2 P2]' _cell_volume [117.0502] _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 0.5000 0.7973 1 Ni Ni1 2 0.0000 0.0000 0.5000 1 B B2 2 0.0000 0.5000 0.3980 1 P P3 2 0.0000 0.5000 0.1493 1 ]
ALEX_PBE
agm001265258
PrCuPd
data_[Pr1Cu1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.4306] _cell_length_b [4.4306] _cell_length_c [3.7623] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [PrCuPd] _chemical_formula_sum '[Pr1 Cu1 Pd1]' _cell_volume [63.9592] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 1 0.6667 0.3333 0.5000 1 Cu Cu1 1 0.0000 0.0000 0.0000 1 Pd Pd2 1 0.3333 0.6667 0.0000 1 ]
ALEX_PBE
agm005609456
Zr3(ZnGa2)2
data_[Zr6Zn4Ga8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.9494] _cell_length_b [4.2890] _cell_length_c [8.1307] _cell_angle_alpha [90.0000] _cell_angle_beta [114.4523] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Zr3(ZnGa2)2] _chemical_formula_sum '[Zr6 Zn4 Ga8]' _cell_volume [315.8420] _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 0.1622 0.5000 0.6700 1 Zr Zr1 2 0.0000 0.0000 0.0000 1 Zn Zn2 4 0.1173 0.5000 0.2844 1 Ga Ga3 4 0.0653 0.0000 0.3955 1 Ga Ga4 4 0.2155 0.5000 0.0528 1 ]
ALEX_PBE
agm006099986
Na4CdS3
data_[Na16Cd4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cd 1.6900 1.5500 1.0900 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [13.9111] _cell_length_b [7.0537] _cell_length_c [9.6320] _cell_angle_alpha [90.0000] _cell_angle_beta [113.9501] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [9] _chemical_formula_structural [Na4CdS3] _chemical_formula_sum '[Na16 Cd4 S12]' _cell_volume [863.7608] _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 0.1202 0.1564 0.9589 1 Na Na1 4 0.1995 0.2900 0.6598 1 Na Na2 4 0.2780 0.1589 0.3680 1 Na Na3 4 0.3843 0.3332 0.0664 1 Cd Cd4 4 0.0219 0.3454 0.2438 1 S S5 4 0.0663 0.0211 0.1823 1 S S6 4 0.1931 0.4969 0.9067 1 S S7 4 0.3469 0.0106 0.6642 1 ]
ALEX_PBE
agm003569511
La(Nd2Ho)3
data_[La4Nd24Ho12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [11.0882] _cell_length_b [19.3301] _cell_length_c [6.3671] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [La(Nd2Ho)3] _chemical_formula_sum '[La4 Nd24 Ho12]' _cell_volume [1364.7039] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.1899 0.5982 1 Nd Nd1 8 0.1673 0.4598 0.0496 1 Nd Nd2 8 0.2362 0.2910 0.8744 1 Nd Nd3 4 0.0000 0.0366 0.3722 1 Nd Nd4 4 0.0000 0.2823 0.1463 1 Ho Ho5 8 0.1751 0.1153 0.9643 1 Ho Ho6 4 0.0000 0.3833 0.5921 1 ]
ALEX_PBE
agm001455316
KNaTc2Ru
data_[K1Na1Tc2Ru1] 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 Tc 1.9000 1.3500 0.7417 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7054] _cell_length_b [4.7054] _cell_length_c [6.0143] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KNaTc2Ru] _chemical_formula_sum '[K1 Na1 Tc2 Ru1]' _cell_volume [133.1602] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.5000 1 Na Na1 1 0.5000 0.5000 0.5000 1 Tc Tc2 2 0.0000 0.5000 0.0000 1 Ru Ru3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001609249
Li2MnSeN
data_[Li2Mn1Se1N1] 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 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1025] _cell_length_b [4.1025] _cell_length_c [3.8160] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Li2MnSeN] _chemical_formula_sum '[Li2 Mn1 Se1 N1]' _cell_volume [64.2259] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.0000 1 Mn Mn1 1 0.0000 0.0000 0.5000 1 Se Se2 1 0.5000 0.5000 0.5000 1 N N3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002456908
RbCr3Ag
data_[Rb1Cr3Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cr 1.6600 1.4000 0.9400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.6934] _cell_length_b [5.6934] _cell_length_c [5.6934] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [RbCr3Ag] _chemical_formula_sum '[Rb1 Cr3 Ag1]' _cell_volume [184.5466] _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 Cr Cr1 3 0.0000 0.0000 0.5000 1 Ag Ag2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004891196
Ac2ReAgO8
data_[Ac2Re1Ag1O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Re 1.9000 1.3500 0.7125 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.4939] _cell_length_b [5.5057] _cell_length_c [7.2893] _cell_angle_alpha [83.6418] _cell_angle_beta [86.5781] _cell_angle_gamma [83.4791] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Ac2ReAgO8] _chemical_formula_sum '[Ac2 Re1 Ag1 O8]' _cell_volume [177.8781] _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 [ Ac Ac0 2 0.3101 0.4848 0.2550 1 Re Re1 1 0.0000 0.0000 0.0000 1 Ag Ag2 1 0.0000 0.0000 0.5000 1 O O3 2 0.1974 0.0227 0.2370 1 O O4 2 0.2018 0.2505 0.8750 1 O O5 2 0.2180 0.6588 0.5597 1 O O6 2 0.3041 0.7575 0.9433 1 ]
ALEX_PBE
agm002459079
Mn3CrTc
data_[Mn3Cr1Tc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1025] _cell_length_b [4.1025] _cell_length_c [4.1025] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Mn3CrTc] _chemical_formula_sum '[Mn3 Cr1 Tc1]' _cell_volume [69.0468] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 3 0.0000 0.0000 0.5000 1 Cr Cr1 1 0.0000 0.0000 0.0000 1 Tc Tc2 1 0.5000 0.5000 0.5000 1 ]
MP
mp-759805
Li6Co5Ni3O16
data_[Li12Co10Ni6O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.8836] _cell_length_b [5.6433] _cell_length_c [9.1868] _cell_angle_alpha [90.0000] _cell_angle_beta [91.6097] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Li6Co5Ni3O16] _chemical_formula_sum '[Li12 Co10 Ni6 O32]' _cell_volume [512.2033] _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 0.0835 0.2498 0.9505 1 Li Li1 4 0.4185 0.2476 0.4463 1 Li Li2 2 0.1707 0.0000 0.4489 1 Li Li3 2 0.3329 0.5000 0.9456 1 Co Co4 4 0.0845 0.2545 0.2146 1 Co Co5 2 0.1683 0.5000 0.4864 1 Co Co6 2 0.1707 0.0000 0.7144 1 Co Co7 2 0.3304 0.0000 0.9884 1 Ni Ni8 4 0.4149 0.2477 0.7140 1 Ni Ni9 2 0.3320 0.5000 0.2125 1 O O10 4 0.0900 0.2466 0.5862 1 O O11 4 0.2383 0.2775 0.3471 1 O O12 4 0.2519 0.2182 0.8507 1 O O13 4 0.4208 0.2543 0.0891 1 O O14 2 0.0029 0.0000 0.3170 1 O O15 2 0.0061 0.0000 0.8165 1 O O16 2 0.0190 0.5000 0.3411 1 O O17 2 0.1617 0.0000 0.0967 1 O O18 2 0.1625 0.5000 0.1070 1 O O19 2 0.3280 0.0000 0.6059 1 O O20 2 0.3406 0.5000 0.5867 1 O O21 2 0.4763 0.0000 0.8521 1 ]
ALEX_PBE
agm004050525
BaPbW2
data_[Ba3Pb3W6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pb 2.3300 1.8000 1.1225 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1051] _cell_length_b [3.1051] _cell_length_c [32.9611] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [BaPbW2] _chemical_formula_sum '[Ba3 Pb3 W6]' _cell_volume [275.2243] _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 0.0000 1 Pb Pb1 3 -0.0000 -0.0000 0.5000 1 W W2 6 0.0000 0.0000 0.7604 1 ]
OQMD
1484141
In6P
data_[In36P6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.6771] _cell_length_b [8.6771] _cell_length_c [17.1983] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [In6P] _chemical_formula_sum '[In36 P6]' _cell_volume [1121.4085] _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 [ In In0 18 0.0685 0.5343 0.0915 1 In In1 18 0.0775 0.5387 0.5883 1 P P2 6 0.0000 0.0000 0.3073 1 ]
ALEX_PBE
agm001639061
RbGaHgI2
data_[Rb1Ga1Hg1I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ga 1.8100 1.3000 0.7600 Hg 2.0000 1.5000 1.2450 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.2416] _cell_length_b [6.2416] _cell_length_c [5.3489] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbGaHgI2] _chemical_formula_sum '[Rb1 Ga1 Hg1 I2]' _cell_volume [208.3821] _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 Ga Ga1 1 0.0000 0.0000 0.0000 1 Hg Hg2 1 0.0000 0.0000 0.5000 1 I I3 2 0.0000 0.5000 0.0000 1 ]
OQMD
389906
LiPr2Pu
data_[Li4Pr8Pu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pr 1.1300 1.8500 1.0600 Pu 1.2800 1.7500 0.9675 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.5991] _cell_length_b [7.5991] _cell_length_c [7.5991] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LiPr2Pu] _chemical_formula_sum '[Li4 Pr8 Pu4]' _cell_volume [438.8169] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 Pr Pr1 8 0.2500 0.2500 0.2500 1 Pu Pu2 4 0.0000 0.0000 0.0000 1 ]
OQMD
534834
Tb2CoAu
data_[Tb8Co4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Co 1.8800 1.3500 0.7683 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9746] _cell_length_b [6.9746] _cell_length_c [6.9746] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Tb2CoAu] _chemical_formula_sum '[Tb8 Co4 Au4]' _cell_volume [339.2751] _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 0.2500 0.2500 0.2500 1 Co Co1 4 0.0000 0.0000 0.0000 1 Au Au2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005629890
Ac2Pm5Ho3
data_[Ac8Pm20Ho12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pm 1.1300 1.8500 1.1100 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.2034] _cell_length_b [14.9712] _cell_length_c [10.2123] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4730] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Ac2Pm5Ho3] _chemical_formula_sum '[Ac8 Pm20 Ho12]' _cell_volume [1470.7691] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 8 0.2488 0.3896 0.0018 1 Pm Pm1 8 0.1541 0.3741 0.5969 1 Pm Pm2 4 0.0000 0.0294 0.2500 1 Pm Pm3 4 0.0000 0.2489 0.2500 1 Pm Pm4 4 0.0000 0.4648 0.2500 1 Ho Ho5 8 0.1567 0.1226 0.5919 1 Ho Ho6 4 0.0000 0.2443 0.7500 1 ]
ALEX_PBE
agm002256986
Pr2Mn5B4
data_[Pr4Mn10B8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Mn 1.5500 1.4000 0.6483 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.1096] _cell_length_b [5.1697] _cell_length_c [6.9878] _cell_angle_alpha [90.0000] _cell_angle_beta [126.0253] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr2Mn5B4] _chemical_formula_sum '[Pr4 Mn10 B8]' _cell_volume [295.3613] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.2170 0.5000 0.6322 1 Mn Mn1 8 0.0798 0.2453 0.8830 1 Mn Mn2 2 0.0000 0.0000 0.5000 1 B B3 4 0.0949 0.5000 0.1408 1 B B4 4 0.2300 0.0000 0.8455 1 ]
ALEX_SCAN
agm002158006
LiTh2Ir
data_[Li4Th8Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Th 1.3000 1.8000 1.0800 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1185] _cell_length_b [7.1185] _cell_length_c [7.1185] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LiTh2Ir] _chemical_formula_sum '[Li4 Th8 Ir4]' _cell_volume [360.7236] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 Th Th1 8 0.2500 0.2500 0.2500 1 Ir Ir2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004801717
AcMg(Ga2Pd)2
data_[Ac3Mg3Ga12Pd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Mg 1.3100 1.5000 0.8600 Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.3999] _cell_length_b [4.3999] _cell_length_c [28.6124] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [AcMg(Ga2Pd)2] _chemical_formula_sum '[Ac3 Mg3 Ga12 Pd6]' _cell_volume [479.6976] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 3 0.0000 0.0000 0.0000 1 Mg Mg1 3 -0.0000 -0.0000 0.5000 1 Ga Ga2 6 0.0000 0.0000 0.1214 1 Ga Ga3 6 0.0000 0.0000 0.4027 1 Pd Pd4 6 0.0000 0.0000 0.2244 1 ]
OQMD
375999
KSi2Pd
data_[K4Si8Pd4] 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 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.6320] _cell_length_b [6.6320] _cell_length_c [6.6320] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [KSi2Pd] _chemical_formula_sum '[K4 Si8 Pd4]' _cell_volume [291.7036] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.5000 1 Si Si1 8 0.2500 0.2500 0.2500 1 Pd Pd2 4 0.0000 0.0000 0.0000 1 ]
OQMD
1630066
LuNbSnC
data_[Lu2Nb2Sn2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Nb 1.6000 1.4500 0.8200 Sn 1.9600 1.4500 0.8300 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.4108] _cell_length_b [3.4108] _cell_length_c [14.5599] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [LuNbSnC] _chemical_formula_sum '[Lu2 Nb2 Sn2 C2]' _cell_volume [146.6933] _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 [ Lu Lu0 2 0.3333 0.6667 0.4102 1 Nb Nb1 2 0.3333 0.6667 0.0737 1 Sn Sn2 2 0.3333 0.6667 0.7679 1 C C3 1 0.0000 0.0000 0.0000 1 C C4 1 0.0000 0.0000 0.5000 1 ]
OQMD
1564631
NdCuSi2Ag
data_[Nd2Cu2Si4Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.1742] _cell_length_b [4.1742] _cell_length_c [10.3015] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [NdCuSi2Ag] _chemical_formula_sum '[Nd2 Cu2 Si4 Ag2]' _cell_volume [179.4919] _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 0.5000 0.7500 1 Si Si1 4 0.0000 0.5000 0.1359 1 Cu Cu2 2 0.0000 0.0000 0.5000 1 Ag Ag3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004185955
SrMg2Au
data_[Sr3Mg6Au3] 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 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.6927] _cell_length_b [4.6927] _cell_length_c [17.5517] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SrMg2Au] _chemical_formula_sum '[Sr3 Mg6 Au3]' _cell_volume [334.7255] _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 Mg Mg1 6 0.0000 0.0000 0.2969 1 Au Au2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001618550
Zr2TiHRh
data_[Zr2Ti1H1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ti 1.5400 1.4000 0.8517 H 2.2000 0.2500 0.0000 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6076] _cell_length_b [4.6076] _cell_length_c [3.6226] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Zr2TiHRh] _chemical_formula_sum '[Zr2 Ti1 H1 Rh1]' _cell_volume [76.9074] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.0000 0.5000 0.0000 1 Ti Ti1 1 0.0000 0.0000 0.5000 1 H H2 1 0.0000 0.0000 0.0000 1 Rh Rh3 1 0.5000 0.5000 0.5000 1 ]
OQMD
839347
AcVGa
data_[Ac4V4Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 V 1.6300 1.3500 0.7775 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8665] _cell_length_b [6.8665] _cell_length_c [6.8665] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcVGa] _chemical_formula_sum '[Ac4 V4 Ga4]' _cell_volume [323.7429] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.2500 0.2500 0.7500 1 V V1 4 0.0000 0.0000 0.0000 1 Ga Ga2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004548269
Tb2Pm2Y2Tm
data_[Tb6Pm6Y6Tm3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pm 1.1300 1.8500 1.1100 Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.6942] _cell_length_b [5.6942] _cell_length_c [24.6007] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tb2Pm2Y2Tm] _chemical_formula_sum '[Tb6 Pm6 Y6 Tm3]' _cell_volume [690.7874] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 6 0.0000 0.0000 0.2866 1 Pm Pm1 6 0.0000 0.0000 0.1393 1 Y Y2 6 0.0000 0.0000 0.4279 1 Tm Tm3 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001065751
SmZrHg
data_[Sm4Zr4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Zr 1.3300 1.5500 0.8600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.4277] _cell_length_b [16.9041] _cell_length_c [5.3054] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [SmZrHg] _chemical_formula_sum '[Sm4 Zr4 Hg4]' _cell_volume [307.4084] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.4011 0.7500 1 Zr Zr1 4 0.0000 0.2744 0.2500 1 Hg Hg2 4 0.0000 0.0644 0.7500 1 ]
ALEX_PBE
agm002374875
K3Tm3Pd2
data_[K3Tm3Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tm 1.2500 1.7500 1.0950 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [8.5127] _cell_length_b [8.5127] _cell_length_c [3.7537] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [K3Tm3Pd2] _chemical_formula_sum '[K3 Tm3 Pd2]' _cell_volume [235.5712] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 3 0.0000 0.7845 0.0000 1 Tm Tm1 3 0.0000 0.4504 0.5000 1 Pd Pd2 2 0.3333 0.6667 0.0000 1 ]
ALEX_PBE
agm005028103
PmPrEr3Tm
data_[Pm4Pr4Er12Tm4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.0426] _cell_length_b [15.1101] _cell_length_c [10.0847] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [PmPrEr3Tm] _chemical_formula_sum '[Pm4 Pr4 Er12 Tm4]' _cell_volume [768.3893] _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 0.7500 1 Pr Pr1 4 0.0000 0.5000 0.0000 1 Er Er2 8 0.0000 0.1689 0.0001 1 Er Er3 4 0.0000 0.3311 0.2500 1 Tm Tm4 4 0.0000 0.3313 0.7500 1 ]
ALEX_PBE
agm005022684
CaTaCoP2
data_[Ca2Ta2Co2P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ta 1.5000 1.4500 0.8200 Co 1.8800 1.3500 0.7683 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.8424] _cell_length_b [3.8424] _cell_length_c [11.9622] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [CaTaCoP2] _chemical_formula_sum '[Ca2 Ta2 Co2 P4]' _cell_volume [176.6100] _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 0.0000 1 Ta Ta1 2 0.0000 0.5000 0.7500 1 Co Co2 2 0.0000 0.5000 0.2500 1 P P3 4 0.0000 0.0000 0.3728 1 ]
ALEX_PBE
agm004566460
Li2In2GePt4
data_[Li4In4Ge2Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 In 1.7800 1.5500 0.9400 Ge 2.0100 1.2500 0.7700 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.1739] _cell_length_b [6.1739] _cell_length_c [8.1159] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Li2In2GePt4] _chemical_formula_sum '[Li4 In4 Ge2 Pt8]' _cell_volume [309.3486] _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 0.0000 0.0000 0.2987 1 In In1 4 0.0000 0.5000 0.2500 1 Ge Ge2 2 0.0000 0.0000 0.0000 1 Pt Pt3 8 0.2288 0.2288 0.5000 1 ]
ALEX_PBE
agm004573674
Cs2Zn(AgCl3)2
data_[Cs6Zn3Ag6Cl18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.7169] _cell_length_b [7.7169] _cell_length_c [19.5477] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Cs2Zn(AgCl3)2] _chemical_formula_sum '[Cs6 Zn3 Ag6 Cl18]' _cell_volume [1008.1304] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 6 0.0000 0.0000 0.2319 1 Zn Zn1 3 0.0000 0.0000 0.0000 1 Ag Ag2 6 0.0000 0.0000 0.4225 1 Cl Cl3 18 0.0385 0.5192 0.7457 1 ]
ALEX_PBE
agm005036852
AcTbDyTe3
data_[Ac2Tb2Dy2Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tb 1.1000 1.7500 0.9815 Dy 1.2200 1.7500 1.1310 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.7359] _cell_length_b [4.4219] _cell_length_c [10.9628] _cell_angle_alpha [90.0000] _cell_angle_beta [106.9284] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [AcTbDyTe3] _chemical_formula_sum '[Ac2 Tb2 Dy2 Te6]' _cell_volume [405.1290] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.1911 0.7500 0.2215 1 Tb Tb1 2 0.3391 0.2500 0.9053 1 Dy Dy2 2 0.1506 0.7500 0.6234 1 Te Te3 2 0.0963 0.7500 0.8939 1 Te Te4 2 0.2248 0.2500 0.4606 1 Te Te5 2 0.4871 0.2500 0.2024 1 ]
ALEX_PBE
agm005846617
Er5TmSc2
data_[Er20Tm4Sc8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Fmm2] _cell_length_a [7.0328] _cell_length_b [10.9134] _cell_length_c [12.1655] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [42] _chemical_formula_structural [Er5TmSc2] _chemical_formula_sum '[Er20 Tm4 Sc8]' _cell_volume [933.7302] _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 8 0.2499 0.0000 0.9877 1 Er Er1 8 0.2500 0.2500 0.3188 1 Er Er2 4 0.0000 0.0000 0.2344 1 Tm Tm3 4 0.0000 0.0000 0.7346 1 Sc Sc4 8 0.0000 0.2497 0.5703 1 ]
ALEX_PBE
agm002622995
Y3HfIr
data_[Y3Hf1Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Hf 1.3000 1.5500 0.8500 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.2872] _cell_length_b [5.2872] _cell_length_c [5.2872] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Y3HfIr] _chemical_formula_sum '[Y3 Hf1 Ir1]' _cell_volume [147.8035] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 3 0.0000 0.5000 0.5000 1 Hf Hf1 1 0.5000 0.5000 0.5000 1 Ir Ir2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003645124
PrSc4Zn5
data_[Pr1Sc4Zn5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4041] _cell_length_b [3.4041] _cell_length_c [17.2947] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PrSc4Zn5] _chemical_formula_sum '[Pr1 Sc4 Zn5]' _cell_volume [200.4093] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 1 0.0000 0.0000 0.0000 1 Sc Sc1 2 0.0000 0.0000 0.2142 1 Sc Sc2 2 0.0000 0.0000 0.4051 1 Zn Zn3 2 0.5000 0.5000 0.1240 1 Zn Zn4 2 0.5000 0.5000 0.3088 1 Zn Zn5 1 0.5000 0.5000 0.5000 1 ]
OQMD
1039543
BaYbNO
data_[Ba2Yb2N2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Yb 1.1000 1.7500 1.0840 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [4.2666] _cell_length_b [6.8399] _cell_length_c [5.8037] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [BaYbNO] _chemical_formula_sum '[Ba2 Yb2 N2 O2]' _cell_volume [169.3723] _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 0.5000 0.3066 0.9717 1 Yb Yb1 2 0.0000 0.1850 0.4748 1 N N2 2 0.0000 0.1387 0.8713 1 O O3 2 0.5000 0.3108 0.4362 1 ]
OQMD
844531
PmSbTe
data_[Pm4Sb4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3708] _cell_length_b [7.3708] _cell_length_c [7.3708] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmSbTe] _chemical_formula_sum '[Pm4 Sb4 Te4]' _cell_volume [400.4453] _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 0.2500 0.2500 0.7500 1 Sb Sb1 4 0.2500 0.2500 0.2500 1 Te Te2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004162934
Sr2LaSb
data_[Sr4La2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.2243] _cell_length_b [4.9080] _cell_length_c [17.0240] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Sr2LaSb] _chemical_formula_sum '[Sr4 La2 Sb2]' _cell_volume [352.9576] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.3289 1 La La1 2 0.0000 0.5000 0.5000 1 Sb Sb2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004789125
NdGa2Ni4Ge
data_[Nd3Ga6Ni12Ge3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0834] _cell_length_b [4.0834] _cell_length_c [25.5514] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NdGa2Ni4Ge] _chemical_formula_sum '[Nd3 Ga6 Ni12 Ge3]' _cell_volume [368.9684] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 3 0.0000 0.0000 0.0000 1 Ga Ga1 6 0.0000 0.0000 0.2454 1 Ni Ni2 6 0.0000 0.0000 0.1364 1 Ni Ni3 6 0.0000 0.0000 0.4091 1 Ge Ge4 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm004614060
Ce2Pm3ScTe6
data_[Ce4Pm6Sc2Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pm 1.1300 1.8500 1.1100 Sc 1.3600 1.6000 0.8850 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.3243] _cell_length_b [4.3994] _cell_length_c [8.9209] _cell_angle_alpha [90.0000] _cell_angle_beta [103.8254] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ce2Pm3ScTe6] _chemical_formula_sum '[Ce4 Pm6 Sc2 Te12]' _cell_volume [736.4305] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.1667 0.0000 0.3354 1 Pm Pm1 4 0.1713 0.0000 0.8364 1 Pm Pm2 2 0.0000 0.5000 0.5000 1 Sc Sc3 2 0.0000 0.5000 0.0000 1 Te Te4 4 0.0023 0.0000 0.7667 1 Te Te5 4 0.1588 0.5000 0.0793 1 Te Te6 4 0.1660 0.5000 0.5857 1 ]
ALEX_PBE
agm002966654
Ca(CuRh)2
data_[Ca2Cu4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cu 1.9000 1.3500 0.8200 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.2887] _cell_length_b [7.2887] _cell_length_c [2.9635] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ca(CuRh)2] _chemical_formula_sum '[Ca2 Cu4 Rh4]' _cell_volume [157.4383] _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 0.0000 1 Cu Cu1 4 0.1325 0.3675 0.0000 1 Rh Rh2 4 0.1599 0.6599 0.5000 1 ]
QE_TB
JQE-621141
MoN
data_[Mo8N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [5.0421] _cell_length_b [5.0421] _cell_length_c [5.0421] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [MoN] _chemical_formula_sum '[Mo8 N8]' _cell_volume [128.1830] _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 [ Mo Mo0 8 0.0000 0.0000 0.5000 1 N N1 8 0.0000 0.0000 0.0000 1 ]
OQMD
768669
TaBeZnCo
data_[Ta4Be4Zn4Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Be 1.5700 1.0500 0.5900 Zn 1.6500 1.3500 0.8800 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.8337] _cell_length_b [5.8337] _cell_length_c [5.8337] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TaBeZnCo] _chemical_formula_sum '[Ta4 Be4 Zn4 Co4]' _cell_volume [198.5324] _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 0.5000 1 Be Be1 4 0.2500 0.2500 0.7500 1 Zn Zn2 4 0.0000 0.0000 0.0000 1 Co Co3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm002819419
Cr2CdBr
data_[Cr8Cd4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cd 1.6900 1.5500 1.0900 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.6286] _cell_length_b [4.6286] _cell_length_c [18.3384] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Cr2CdBr] _chemical_formula_sum '[Cr8 Cd4 Br4]' _cell_volume [392.8853] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 8 0.2418 0.2500 0.6250 1 Cd Cd1 4 0.0000 0.0000 0.0000 1 Br Br2 4 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002853780
KHfMg2
data_[K4Hf4Mg8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Hf 1.3000 1.5500 0.8500 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.4014] _cell_length_b [8.4014] _cell_length_c [6.6533] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [KHfMg2] _chemical_formula_sum '[K4 Hf4 Mg8]' _cell_volume [469.6115] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.5000 1 Hf Hf1 4 0.0000 0.0000 0.0000 1 Mg Mg2 8 0.2296 0.7500 0.1250 1 ]
ALEX_PBE
agm005766281
Rb2PmBr6
data_[Rb4Pm2Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pm 1.1300 1.8500 1.1100 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.2609] _cell_length_b [8.3738] _cell_length_c [16.0264] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Rb2PmBr6] _chemical_formula_sum '[Rb4 Pm2 Br12]' _cell_volume [706.0239] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.0000 0.3308 1 Pm Pm1 2 0.0000 0.0000 0.0000 1 Br Br2 8 0.0000 0.2232 0.1438 1 Br Br3 4 0.0000 0.2971 0.5000 1 ]
ALEX_PBE
agm005160000
Ac2AgBiTe5
data_[Ac8Ag4Bi4Te20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ag 1.9300 1.6000 1.0867 Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.6177] _cell_length_b [19.6971] _cell_length_c [13.4975] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Ac2AgBiTe5] _chemical_formula_sum '[Ac8 Ag4 Bi4 Te20]' _cell_volume [1227.6832] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.3774 0.8049 1 Ac Ac1 4 0.0000 0.3918 0.1887 1 Ag Ag2 4 0.0000 0.0625 0.9617 1 Bi Bi3 4 0.0000 0.3013 0.5092 1 Te Te4 4 0.0000 0.0004 0.7788 1 Te Te5 4 0.0000 0.1402 0.4998 1 Te Te6 4 0.0000 0.1996 0.8410 1 Te Te7 4 0.0000 0.2183 0.1680 1 Te Te8 4 0.0000 0.4520 0.5719 1 ]
ALEX_PBE
agm003752786
LiHfCl4
data_[Li2Hf2Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Hf 1.3000 1.5500 0.8500 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [6.9747] _cell_length_b [6.9747] _cell_length_c [8.2332] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [LiHfCl4] _chemical_formula_sum '[Li2 Hf2 Cl8]' _cell_volume [400.5170] _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 0.2500 1 Hf Hf1 2 0.0000 0.0000 0.0000 1 Cl Cl2 8 0.1809 0.7251 0.0888 1 ]
ALEX_PBE
agm004926480
La2BeFePt6
data_[La6Be3Fe3Pt18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Be 1.5700 1.0500 0.5900 Fe 1.8300 1.4000 0.8525 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.8261] _cell_length_b [5.8261] _cell_length_c [19.5057] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La2BeFePt6] _chemical_formula_sum '[La6 Be3 Fe3 Pt18]' _cell_volume [573.3917] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 6 0.0000 0.0000 0.2814 1 Be Be1 3 -0.0000 -0.0000 0.5000 1 Fe Fe2 3 0.0000 0.0000 0.0000 1 Pt Pt3 18 0.0117 0.5058 0.7656 1 ]