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8.78k
ALEX_PBE
agm005770120
YCu5Hg
data_[Y4Cu20Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Cu 1.9000 1.3500 0.8200 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.2969] _cell_length_b [5.0344] _cell_length_c [10.5128] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [YCu5Hg] _chemical_formula_sum '[Y4 Cu20 Hg4]' _cell_volume [439.1226] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.2452 0.7500 0.0659 1 Cu Cu1 8 0.0689 0.5008 0.3142 1 Cu Cu2 4 0.0535 0.2500 0.1085 1 Cu Cu3 4 0.0814 0.7500 0.5163 1 Cu Cu4 4 0.1861 0.7500 0.7401 1 Hg Hg5 4 0.1349 0.2500 0.8651 1 ]
ALEX_PBE
agm001307377
DyPaSiPd
data_[Dy4Pa4Si4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Pa 1.5000 1.8000 1.0400 Si 1.9000 1.1000 0.5400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0471] _cell_length_b [7.0471] _cell_length_c [7.0471] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [DyPaSiPd] _chemical_formula_sum '[Dy4 Pa4 Si4 Pd4]' _cell_volume [349.9769] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.2500 0.2500 0.2500 1 Pa Pa1 4 0.2500 0.2500 0.7500 1 Si Si2 4 0.0000 0.0000 0.0000 1 Pd Pd3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002514517
Li3RuC
data_[Li3Ru1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ru 2.2000 1.3000 0.6610 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.9103] _cell_length_b [3.9103] _cell_length_c [3.9103] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Li3RuC] _chemical_formula_sum '[Li3 Ru1 C1]' _cell_volume [59.7891] _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 3 0.0000 0.5000 0.5000 1 Ru Ru1 1 0.0000 0.0000 0.0000 1 C C2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005681711
Pm5(YTm)3
data_[Pm5Y3Tm3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [11.2298] _cell_length_b [11.2298] _cell_length_c [3.4594] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Pm5(YTm)3] _chemical_formula_sum '[Pm5 Y3 Tm3]' _cell_volume [377.8188] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 3 0.0000 0.3373 0.5000 1 Pm Pm1 2 0.3333 0.6667 0.5000 1 Y Y2 3 0.0000 0.5957 0.0000 1 Tm Tm3 3 0.0000 0.8415 0.5000 1 ]
ALEX_SCAN
agm002222984
MnZnSn4
data_[Mn4Zn4Sn16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Zn 1.6500 1.3500 0.8800 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [6.6882] _cell_length_b [6.6882] _cell_length_c [10.7306] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [MnZnSn4] _chemical_formula_sum '[Mn4 Zn4 Sn16]' _cell_volume [480.0005] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0000 0.0000 0.2500 1 Zn Zn1 4 0.0000 0.0000 0.0000 1 Sn Sn2 16 0.1588 0.3412 0.3605 1 ]
ALEX_SCAN
agm002338114
Ho(GaRu)2
data_[Ho2Ga4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Ga 1.8100 1.3000 0.7600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.9002] _cell_length_b [3.9002] _cell_length_c [11.1492] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [Ho(GaRu)2] _chemical_formula_sum '[Ho2 Ga4 Ru4]' _cell_volume [169.5982] _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 [ Ho Ho0 2 0.0000 0.5000 0.7503 1 Ga Ga1 2 0.0000 0.0000 0.5000 1 Ga Ga2 2 0.0000 0.5000 0.1397 1 Ru Ru3 2 0.0000 0.0000 0.0000 1 Ru Ru4 2 0.0000 0.5000 0.3595 1 ]
ALEX_PBE
agm002887230
ScTa2Ge
data_[Sc4Ta8Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ta 1.5000 1.4500 0.8200 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.7716] _cell_length_b [7.7716] _cell_length_c [5.3279] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [ScTa2Ge] _chemical_formula_sum '[Sc4 Ta8 Ge4]' _cell_volume [321.7899] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.5000 1 Ta Ta1 8 0.2044 0.2500 0.1250 1 Ge Ge2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004582755
Cs2Er2BiO6
data_[Cs4Er4Bi2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Er 1.2400 1.7500 1.0300 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.0417] _cell_length_b [10.4596] _cell_length_c [7.3274] _cell_angle_alpha [90.0000] _cell_angle_beta [105.8084] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs2Er2BiO6] _chemical_formula_sum '[Cs4 Er4 Bi2 O12]' _cell_volume [445.5333] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.1667 0.0000 1 Er Er1 4 0.0000 0.3343 0.5000 1 Bi Bi2 2 0.0000 0.0000 0.5000 1 O O3 8 0.2191 0.1702 0.6588 1 O O4 4 0.2201 0.5000 0.6588 1 ]
OQMD
870764
PrTmMg
data_[Pr4Tm4Mg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Tm 1.2500 1.7500 1.0950 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3827] _cell_length_b [7.3827] _cell_length_c [7.3827] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PrTmMg] _chemical_formula_sum '[Pr4 Tm4 Mg4]' _cell_volume [402.3964] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.2500 0.2500 0.2500 1 Tm Tm1 4 0.0000 0.0000 0.0000 1 Mg Mg2 4 0.2500 0.2500 0.7500 1 ]
MP
mp-1206867
Sc2Ga8Co
data_[Sc2Ga8Co1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1432] _cell_length_b [4.1432] _cell_length_c [10.7182] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sc2Ga8Co] _chemical_formula_sum '[Sc2 Ga8 Co1]' _cell_volume [183.9924] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.0000 0.3079 1 Ga Ga1 4 0.0000 0.5000 0.1214 1 Ga Ga2 2 0.0000 0.5000 0.5000 1 Ga Ga3 2 0.5000 0.5000 0.3054 1 Co Co4 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003413231
Ho2TlZn3
data_[Ho16Tl8Zn24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Tl 1.6200 1.9000 1.3325 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [7.1139] _cell_length_b [9.1712] _cell_length_c [15.8917] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Ho2TlZn3] _chemical_formula_sum '[Ho16 Tl8 Zn24]' _cell_volume [1036.8283] _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 [ Ho Ho0 8 0.2438 0.0000 0.0000 1 Ho Ho1 8 0.2500 0.2500 0.2500 1 Tl Tl2 8 0.0000 0.0000 0.3344 1 Zn Zn3 16 0.0000 0.2415 0.0799 1 Zn Zn4 8 0.0000 0.0000 0.1608 1 ]
ALEX_PBE
agm004065902
SrSi2P
data_[Sr1Si2P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Si 1.9000 1.1000 0.5400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.2452] _cell_length_b [4.5194] _cell_length_c [4.8647] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [SrSi2P] _chemical_formula_sum '[Sr1 Si2 P1]' _cell_volume [93.3317] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.0000 0.5261 1 Si Si1 1 0.0000 0.5000 0.2489 1 Si Si2 1 0.5000 0.5000 0.0096 1 P P3 1 0.0000 0.5000 0.7153 1 ]
ALEX_PBE
agm001454271
NbSb2WI
data_[Nb1Sb2W1I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Sb 2.0500 1.4500 0.8300 W 2.3600 1.3500 0.7667 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5849] _cell_length_b [5.5849] _cell_length_c [4.8642] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NbSb2WI] _chemical_formula_sum '[Nb1 Sb2 W1 I1]' _cell_volume [151.7186] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 1 0.5000 0.5000 0.5000 1 Sb Sb1 2 0.0000 0.5000 0.0000 1 W W2 1 0.0000 0.0000 0.5000 1 I I3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001668239
CdFe2TcC
data_[Cd1Fe2Tc1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Fe 1.8300 1.4000 0.8525 Tc 1.9000 1.3500 0.7417 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9738] _cell_length_b [3.9738] _cell_length_c [4.0768] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CdFe2TcC] _chemical_formula_sum '[Cd1 Fe2 Tc1 C1]' _cell_volume [64.3783] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.5000 0.5000 0.5000 1 Fe Fe1 2 0.0000 0.5000 0.0000 1 Tc Tc2 1 0.0000 0.0000 0.5000 1 C C3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001704421
NbRuI2N
data_[Nb1Ru1I2N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ru 2.2000 1.3000 0.6610 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5345] _cell_length_b [5.5345] _cell_length_c [3.6927] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NbRuI2N] _chemical_formula_sum '[Nb1 Ru1 I2 N1]' _cell_volume [113.1102] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 1 0.5000 0.5000 0.5000 1 Ru Ru1 1 0.0000 0.0000 0.0000 1 I I2 2 0.0000 0.5000 0.0000 1 N N3 1 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002825458
BaAs2F
data_[Ba4As8F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 As 2.1800 1.1500 0.6600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [3.7974] _cell_length_b [3.7974] _cell_length_c [25.2955] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [BaAs2F] _chemical_formula_sum '[Ba4 As8 F4]' _cell_volume [364.7586] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.0000 1 As As1 8 0.2112 0.2500 0.6250 1 F F2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005077624
NaPuSeO6
data_[Na1Pu1Se1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pu 1.2800 1.7500 0.9675 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [5.4281] _cell_length_b [5.4281] _cell_length_c [5.1426] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [NaPuSeO6] _chemical_formula_sum '[Na1 Pu1 Se1 O6]' _cell_volume [131.2233] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.0000 1 Pu Pu1 1 0.3333 0.6667 0.5000 1 Se Se2 1 0.6667 0.3333 0.5000 1 O O3 6 0.3674 0.0008 0.7081 1 ]
ALEX_PBE
agm001151595
LaMg2Zr
data_[La1Mg2Zr1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6531] _cell_length_b [3.6531] _cell_length_c [7.8012] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaMg2Zr] _chemical_formula_sum '[La1 Mg2 Zr1]' _cell_volume [104.1056] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.5000 1 Mg Mg1 2 0.0000 0.0000 0.2147 1 Zr Zr2 1 0.5000 0.5000 0.0000 1 ]
QE_TB
JQE-377193
CrBr
data_[Cr1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.0551] _cell_length_b [3.0551] _cell_length_c [8.4668] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CrBr] _chemical_formula_sum '[Cr1 Br1]' _cell_volume [79.0286] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.0000 0.0000 0.0000 1 Br Br1 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm002388394
Nb(B3Os)2
data_[Nb2B12Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 B 2.0400 0.8500 0.4100 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [6.8371] _cell_length_b [8.7278] _cell_length_c [2.9459] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Nb(B3Os)2] _chemical_formula_sum '[Nb2 B12 Os4]' _cell_volume [175.7926] _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 [ Nb Nb0 2 0.0000 0.0000 0.7701 1 B B1 8 0.2445 0.1831 0.5301 1 B B2 4 0.1715 0.5000 0.0169 1 Os Os3 4 0.0000 0.3348 0.5367 1 ]
OQMD
1646405
HoLuNi2
data_[Ho2Lu2Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Lu 1.2700 1.7500 1.0010 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [4.1167] _cell_length_b [5.3665] _cell_length_c [6.9428] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [HoLuNi2] _chemical_formula_sum '[Ho2 Lu2 Ni4]' _cell_volume [153.3822] _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 [ Ho Ho0 2 0.0000 0.3818 0.6792 1 Lu Lu1 2 0.5000 0.1169 0.3195 1 Ni Ni2 2 0.0000 0.1198 0.0380 1 Ni Ni3 2 0.5000 0.3749 0.9633 1 ]
ALEX_PBE
agm002546096
Na3WBr
data_[Na3W1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 W 2.3600 1.3500 0.7667 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.5415] _cell_length_b [5.5415] _cell_length_c [5.5415] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Na3WBr] _chemical_formula_sum '[Na3 W1 Br1]' _cell_volume [170.1692] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 3 0.0000 0.0000 0.5000 1 W W1 1 0.5000 0.5000 0.5000 1 Br Br2 1 0.0000 0.0000 0.0000 1 ]
OQMD
351431
PrAsO3
data_[Pr1As1O3] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.0879] _cell_length_b [4.0879] _cell_length_c [4.4406] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [PrAsO3] _chemical_formula_sum '[Pr1 As1 O3]' _cell_volume [74.2076] _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 0.9386 1 As As1 1 0.5000 0.5000 0.5437 1 O O2 2 0.0000 0.5000 0.6429 1 O O3 1 0.5000 0.5000 0.1320 1 ]
ALEX_PBE
agm005750459
SmAgHg5
data_[Sm1Ag1Hg5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8881] _cell_length_b [4.8881] _cell_length_c [7.3470] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SmAgHg5] _chemical_formula_sum '[Sm1 Ag1 Hg5]' _cell_volume [175.5440] _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 0.0000 1 Ag Ag1 1 0.0000 0.0000 0.5000 1 Hg Hg2 4 0.0000 0.5000 0.2868 1 Hg Hg3 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm003015055
Sc(InAs)2
data_[Sc2In4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 In 1.7800 1.5500 0.9400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.3404] _cell_length_b [7.3404] _cell_length_c [4.1964] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Sc(InAs)2] _chemical_formula_sum '[Sc2 In4 As4]' _cell_volume [226.1118] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.0000 0.0000 1 In In1 4 0.1569 0.6569 0.5000 1 As As2 4 0.1593 0.3407 0.0000 1 ]
ALEX_PBE
agm004957479
Nd2YScSe6
data_[Nd4Y2Sc2Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.8699] _cell_length_b [7.6055] _cell_length_c [12.2470] _cell_angle_alpha [90.0000] _cell_angle_beta [123.0820] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Nd2YScSe6] _chemical_formula_sum '[Nd4 Y2 Sc2 Se12]' _cell_volume [536.1616] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.2027 0.6058 0.7468 1 Y Y1 2 0.5000 0.0000 0.0000 1 Sc Sc2 2 0.0000 0.0000 0.5000 1 Se Se3 4 0.0951 0.6882 0.4300 1 Se Se4 4 0.2508 0.1777 0.4297 1 Se Se5 4 0.3876 0.5453 0.2420 1 ]
OQMD
546726
PrBi2Pt
data_[Pr4Bi8Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Bi 2.0200 1.6000 1.0350 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4239] _cell_length_b [7.4239] _cell_length_c [7.4239] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PrBi2Pt] _chemical_formula_sum '[Pr4 Bi8 Pt4]' _cell_volume [409.1699] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.0000 0.5000 1 Bi Bi1 8 0.2500 0.2500 0.2500 1 Pt Pt2 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002340852
HRuO2
data_[H2Ru2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [3.1421] _cell_length_b [4.9189] _cell_length_c [4.2685] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [HRuO2] _chemical_formula_sum '[H2 Ru2 O4]' _cell_volume [65.9735] _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 [ H H0 2 0.0000 0.2663 0.1705 1 Ru Ru1 2 0.0000 0.7637 0.2030 1 O O2 2 0.0000 0.0926 0.4655 1 O O3 2 0.0000 0.3896 0.9746 1 ]
ALEX_PBE
agm001563449
Na2TiBiB
data_[Na2Ti1Bi1B1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ti 1.5400 1.4000 0.8517 Bi 2.0200 1.6000 1.0350 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.9724] _cell_length_b [5.9724] _cell_length_c [3.9442] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Na2TiBiB] _chemical_formula_sum '[Na2 Ti1 Bi1 B1]' _cell_volume [140.6899] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.5000 0.0000 1 Ti Ti1 1 0.0000 0.0000 0.0000 1 Bi Bi2 1 0.5000 0.5000 0.5000 1 B B3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002438893
SrCa3In
data_[Sr1Ca3In1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [6.1053] _cell_length_b [6.1053] _cell_length_c [6.1053] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SrCa3In] _chemical_formula_sum '[Sr1 Ca3 In1]' _cell_volume [227.5749] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.5000 0.5000 1 Ca Ca1 3 0.0000 0.0000 0.5000 1 In In2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004625411
Na3Mg2OsO6
data_[Na6Mg4Os2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mg 1.3100 1.5000 0.8600 Os 2.2000 1.3000 0.6730 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.3551] _cell_length_b [9.2704] _cell_length_c [5.6934] _cell_angle_alpha [90.0000] _cell_angle_beta [108.3808] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na3Mg2OsO6] _chemical_formula_sum '[Na6 Mg4 Os2 O12]' _cell_volume [268.2219] _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 4 0.0000 0.1692 0.5000 1 Na Na1 2 0.0000 0.5000 0.5000 1 Mg Mg2 4 0.0000 0.3335 0.0000 1 Os Os3 2 0.0000 0.0000 0.0000 1 O O4 8 0.2259 0.1585 0.2025 1 O O5 4 0.2490 0.0000 0.7988 1 ]
ALEX_PBE
agm005402687
Ca(MgZn)3
data_[Ca2Mg6Zn6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [7.3063] _cell_length_b [7.3063] _cell_length_c [7.3063] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [Ca(MgZn)3] _chemical_formula_sum '[Ca2 Mg6 Zn6]' _cell_volume [390.0222] _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 Mg Mg1 6 0.0000 0.5000 0.2500 1 Zn Zn2 6 0.0000 0.2500 0.5000 1 ]
ALEX_PBE
agm003444475
Er2TmTl4
data_[Er6Tm3Tl12] 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 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.8644] _cell_length_b [4.8644] _cell_length_c [29.9674] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Er2TmTl4] _chemical_formula_sum '[Er6 Tm3 Tl12]' _cell_volume [614.1067] _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 [ Er Er0 6 0.0000 0.0000 0.1291 1 Tm Tm1 3 0.0000 0.0000 0.0000 1 Tl Tl2 6 0.0000 0.0000 0.2426 1 Tl Tl3 6 0.0000 0.0000 0.3810 1 ]
ALEX_PBE
agm002855786
MnNbPb2
data_[Mn4Nb4Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Nb 1.6000 1.4500 0.8200 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.6574] _cell_length_b [7.6574] _cell_length_c [6.2119] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [MnNbPb2] _chemical_formula_sum '[Mn4 Nb4 Pb8]' _cell_volume [364.2346] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0000 0.0000 0.5000 1 Nb Nb1 4 0.0000 0.0000 0.0000 1 Pb Pb2 8 0.2311 0.2500 0.6250 1 ]
ALEX_PBE
agm004031952
CoIrRu2
data_[Co1Ir1Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ir 2.2000 1.3500 0.7650 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.6924] _cell_length_b [2.6924] _cell_length_c [7.3605] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CoIrRu2] _chemical_formula_sum '[Co1 Ir1 Ru2]' _cell_volume [53.3543] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.5000 0.5000 0.0000 1 Ru Ru1 2 0.0000 0.0000 0.2372 1 Ir Ir2 1 0.5000 0.5000 0.5000 1 ]
OQMD
560521
Rb2TbPr
data_[Rb8Tb4Pr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.1467] _cell_length_b [9.1467] _cell_length_c [9.1467] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb2TbPr] _chemical_formula_sum '[Rb8 Tb4 Pr4]' _cell_volume [765.2233] _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 8 0.2500 0.2500 0.2500 1 Tb Tb1 4 0.0000 0.0000 0.0000 1 Pr Pr2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004153730
Fe2AgSe
data_[Fe6Ag3Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ag 1.9300 1.6000 1.0867 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.9100] _cell_length_b [2.9100] _cell_length_c [24.4930] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Fe2AgSe] _chemical_formula_sum '[Fe6 Ag3 Se3]' _cell_volume [179.6190] _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 [ Fe Fe0 6 0.0000 0.0000 0.2575 1 Ag Ag1 3 -0.0000 -0.0000 0.5000 1 Se Se2 3 0.0000 0.0000 0.0000 1 ]
OQMD
525099
Cs2ZnB
data_[Cs8Zn4B4] 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 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.5255] _cell_length_b [8.5255] _cell_length_c [8.5255] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cs2ZnB] _chemical_formula_sum '[Cs8 Zn4 B4]' _cell_volume [619.6665] _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 8 0.2500 0.2500 0.2500 1 Zn Zn1 4 0.0000 0.0000 0.0000 1 B B2 4 0.0000 0.0000 0.5000 1 ]
MP
mp-1192754
CsBaVS4
data_[Cs4Ba4V4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ba 0.8900 2.1500 1.4900 V 1.6300 1.3500 0.7775 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.1548] _cell_length_b [6.9589] _cell_length_c [10.1561] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [CsBaVS4] _chemical_formula_sum '[Cs4 Ba4 V4 S16]' _cell_volume [859.0466] _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 0.0665 0.7500 0.1331 1 Ba Ba1 4 0.1495 0.7500 0.5948 1 V V2 4 0.1694 0.2500 0.3809 1 S S3 8 0.2257 0.5012 0.8680 1 S S4 4 0.0608 0.2500 0.2124 1 S S5 4 0.0776 0.2500 0.5627 1 ]
ALEX_PBE
agm005683458
Ce2Mg4N5
data_[Ce6Mg12N15] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Mg 1.3100 1.5000 0.8600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5414] _cell_length_b [3.5414] _cell_length_c [43.8836] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ce2Mg4N5] _chemical_formula_sum '[Ce6 Mg12 N15]' _cell_volume [476.6261] _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 [ Ce Ce0 6 0.0000 0.0000 0.1326 1 Mg Mg1 6 0.0000 0.0000 0.3120 1 Mg Mg2 6 0.0000 0.0000 0.4081 1 N N3 6 0.0000 0.0000 0.2311 1 N N4 6 0.0000 0.0000 0.3629 1 N N5 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm004797288
PmEr2SnRh4
data_[Pm3Er6Sn3Rh12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Er 1.2400 1.7500 1.0300 Sn 1.9600 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.7820] _cell_length_b [4.7820] _cell_length_c [23.5507] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PmEr2SnRh4] _chemical_formula_sum '[Pm3 Er6 Sn3 Rh12]' _cell_volume [466.3997] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 3 0.0000 0.0000 0.0000 1 Er Er1 6 0.0000 0.0000 0.2444 1 Sn Sn2 3 -0.0000 -0.0000 0.5000 1 Rh Rh3 6 0.0000 0.0000 0.1256 1 Rh Rh4 6 0.0000 0.0000 0.3800 1 ]
ALEX_PBE
agm003771851
NaTl6Sn
data_[Na3Tl18Sn3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tl 1.6200 1.9000 1.3325 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [11.2451] _cell_length_b [11.2451] _cell_length_c [6.7183] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NaTl6Sn] _chemical_formula_sum '[Na3 Tl18 Sn3]' _cell_volume [735.7203] _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 [ Na Na0 3 0.0000 0.0000 0.0000 1 Tl Tl1 18 0.0045 0.5023 0.2515 1 Sn Sn2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001535323
BRhAuN2
data_[B1Rh1Au1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 Rh 2.2800 1.3500 0.7450 Au 2.5400 1.3500 1.0700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5829] _cell_length_b [3.5829] _cell_length_c [4.4040] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BRhAuN2] _chemical_formula_sum '[B1 Rh1 Au1 N2]' _cell_volume [56.5346] _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 Rh Rh1 1 0.5000 0.5000 0.5000 1 Au Au2 1 0.0000 0.0000 0.5000 1 N N3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004310508
SrPb2Au
data_[Sr2Pb4Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.9581] _cell_length_b [4.9581] _cell_length_c [9.3176] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [SrPb2Au] _chemical_formula_sum '[Sr2 Pb4 Au2]' _cell_volume [229.0512] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1 Pb Pb1 2 0.0000 0.0000 0.5000 1 Pb Pb2 2 0.0000 0.5000 0.2500 1 Au Au3 2 0.0000 0.5000 0.7500 1 ]
ALEX_PBE
agm004924541
Rb2SnPbBr6
data_[Rb4Sn2Pb2Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sn 1.9600 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.9992] _cell_length_b [8.4241] _cell_length_c [14.0452] _cell_angle_alpha [90.0000] _cell_angle_beta [124.6130] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Rb2SnPbBr6] _chemical_formula_sum '[Rb4 Sn2 Pb2 Br12]' _cell_volume [778.9412] _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 0.2760 0.0738 0.7505 1 Sn Sn1 2 0.5000 0.0000 0.5000 1 Pb Pb2 2 0.0000 0.0000 0.0000 1 Br Br3 4 0.1514 0.0273 0.2527 1 Br Br4 4 0.2496 0.6985 0.0511 1 Br Br5 4 0.3583 0.2033 0.0517 1 ]
ALEX_PBE
agm001947613
Pr2RhS
data_[Pr6Rh3S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Rh 2.2800 1.3500 0.7450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0586] _cell_length_b [4.0586] _cell_length_c [21.5878] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pr2RhS] _chemical_formula_sum '[Pr6 Rh3 S3]' _cell_volume [307.9642] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 6 0.0000 0.0000 0.2469 1 Rh Rh1 3 -0.0000 -0.0000 0.5000 1 S S2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001274144
CePuOs
data_[Ce1Pu1Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pu 1.2800 1.7500 0.9675 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.6995] _cell_length_b [4.6995] _cell_length_c [3.2070] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [CePuOs] _chemical_formula_sum '[Ce1 Pu1 Os1]' _cell_volume [61.3386] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.6667 0.3333 0.3653 1 Pu Pu1 1 0.3333 0.6667 0.6441 1 Os Os2 1 0.0000 0.0000 0.9906 1 ]
ALEX_SCAN
agm002140359
Rb2CO3
data_[Rb4C2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.9338] _cell_length_b [5.9338] _cell_length_c [7.2424] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Rb2CO3] _chemical_formula_sum '[Rb4 C2 O6]' _cell_volume [220.8382] _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 2 0.0000 0.0000 0.0000 1 Rb Rb1 2 0.3333 0.6667 0.2500 1 C C2 2 0.3333 0.6667 0.7500 1 O O3 6 0.2068 0.4136 0.7500 1 ]
ALEX_PBE
agm002842112
K2ZnBr
data_[K8Zn4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zn 1.6500 1.3500 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [9.0139] _cell_length_b [9.0139] _cell_length_c [8.9110] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [K2ZnBr] _chemical_formula_sum '[K8 Zn4 Br4]' _cell_volume [724.0234] _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 8 0.2181 0.2500 0.1250 1 Zn Zn1 4 0.0000 0.0000 0.5000 1 Br Br2 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002344408
MgAl2Ir
data_[Mg4Al8Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.8935] _cell_length_b [9.3717] _cell_length_c [7.3960] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [MgAl2Ir] _chemical_formula_sum '[Mg4 Al8 Ir4]' _cell_volume [269.8729] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0584 0.2500 1 Al Al1 8 0.0000 0.3504 0.0554 1 Ir Ir2 4 0.0000 0.2273 0.7500 1 ]
ALEX_PBE
agm006132719
TlSb5Au4
data_[Tl2Sb10Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Sb 2.0500 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [8.4872] _cell_length_b [13.8026] _cell_length_c [4.8603] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [TlSb5Au4] _chemical_formula_sum '[Tl2 Sb10 Au8]' _cell_volume [569.3606] _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 0.8861 1 Sb Sb1 8 0.2487 0.1769 0.2865 1 Sb Sb2 2 0.0000 0.5000 0.0443 1 Au Au3 4 0.0000 0.2518 0.9972 1 Au Au4 4 0.1974 0.5000 0.4860 1 ]
ALEX_PBE
agm005737381
KNbS3
data_[K4Nb4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Nb 1.6000 1.4500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.2650] _cell_length_b [7.0598] _cell_length_c [5.9221] _cell_angle_alpha [90.0000] _cell_angle_beta [92.7045] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [KNbS3] _chemical_formula_sum '[K4 Nb4 S12]' _cell_volume [512.2099] _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 0.1659 0.5000 0.2499 1 Nb Nb1 2 0.0000 0.0000 0.0000 1 Nb Nb2 2 0.0000 0.0000 0.5000 1 S S3 8 0.0813 0.2439 0.7578 1 S S4 4 0.1623 0.0000 0.2654 1 ]
QE_TB
JQE-296625
RuCN
data_[Ru1C1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ru 2.2000 1.3000 0.6610 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [2.1832] _cell_length_b [2.1832] _cell_length_c [5.7646] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [RuCN] _chemical_formula_sum '[Ru1 C1 N1]' _cell_volume [23.7956] _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 [ Ru Ru0 1 0.6667 0.3333 0.7319 1 C C1 1 0.0000 0.0000 0.1012 1 N N2 1 0.3333 0.6667 0.1669 1 ]
ALEX_PBE
agm004727667
Li4Dy3HoS8
data_[Li12Dy9Ho3S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.8184] _cell_length_b [7.8184] _cell_length_c [18.5275] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li4Dy3HoS8] _chemical_formula_sum '[Li12 Dy9 Ho3 S24]' _cell_volume [980.8175] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 9 0.0000 0.5000 0.0000 1 Li Li1 3 -0.0000 -0.0000 0.0000 1 Dy Dy2 9 0.0000 0.5000 0.5000 1 Ho Ho3 3 -0.0000 -0.0000 0.5000 1 S S4 18 0.0011 0.5006 0.2500 1 S S5 6 0.0000 0.0000 0.2502 1 ]
ALEX_PBE
agm003342814
Ac3(CdRh2)2
data_[Ac6Cd4Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Cd 1.6900 1.5500 1.0900 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.6632] _cell_length_b [4.5723] _cell_length_c [9.0427] _cell_angle_alpha [90.0000] _cell_angle_beta [94.6338] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac3(CdRh2)2] _chemical_formula_sum '[Ac6 Cd4 Rh8]' _cell_volume [439.4361] _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 4 0.1282 0.5000 0.3771 1 Ac Ac1 2 0.0000 0.0000 0.0000 1 Cd Cd2 4 0.1753 0.5000 0.7806 1 Rh Rh3 4 0.0824 0.0000 0.6263 1 Rh Rh4 4 0.2245 0.5000 0.0874 1 ]
ALEX_PBE
agm005664589
Ac6InCo2
data_[Ac24In4Co8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 In 1.7800 1.5500 0.9400 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [10.1912] _cell_length_b [10.7972] _cell_length_c [10.9356] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ac6InCo2] _chemical_formula_sum '[Ac24 In4 Co8]' _cell_volume [1203.3217] _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 0.0000 0.2988 0.2306 1 Ac Ac1 8 0.1822 0.0000 0.1729 1 Ac Ac2 8 0.2100 0.1799 0.5000 1 In In3 2 0.0000 0.5000 0.0000 1 In In4 2 0.0000 0.5000 0.5000 1 Co Co5 4 0.0000 0.0000 0.3938 1 Co Co6 4 0.0000 0.1622 0.0000 1 ]
ALEX_PBE
agm005529722
Sm2Ho17
data_[Sm6Ho51] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [11.1482] _cell_length_b [11.1482] _cell_length_c [17.4787] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sm2Ho17] _chemical_formula_sum '[Sm6 Ho51]' _cell_volume [1881.2602] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 6 0.0000 0.0000 0.3256 1 Ho Ho1 18 0.0000 0.2982 0.0000 1 Ho Ho2 18 0.0113 0.5056 0.1372 1 Ho Ho3 9 0.0000 0.5000 0.5000 1 Ho Ho4 6 0.0000 0.0000 0.0968 1 ]
ALEX_PBE
agm001336471
NaAcLuSn
data_[Na4Ac4Lu4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ac 1.1000 1.9500 1.2600 Lu 1.2700 1.7500 1.0010 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8803] _cell_length_b [7.8803] _cell_length_c [7.8803] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaAcLuSn] _chemical_formula_sum '[Na4 Ac4 Lu4 Sn4]' _cell_volume [489.3656] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.5000 1 Ac Ac1 4 0.2500 0.2500 0.7500 1 Lu Lu2 4 0.2500 0.2500 0.2500 1 Sn Sn3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006072175
HoMn7Fe5
data_[Ho2Mn14Fe10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.6800] _cell_length_b [8.2789] _cell_length_c [8.3217] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [HoMn7Fe5] _chemical_formula_sum '[Ho2 Mn14 Fe10]' _cell_volume [322.4307] _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 [ Ho Ho0 2 0.0000 0.0000 0.9984 1 Mn Mn1 4 0.0000 0.2751 0.5000 1 Mn Mn2 4 0.0000 0.3604 0.0010 1 Mn Mn3 2 0.0000 0.0000 0.3621 1 Mn Mn4 2 0.0000 0.0000 0.6370 1 Mn Mn5 2 0.0000 0.5000 0.7311 1 Fe Fe6 8 0.2499 0.2502 0.2496 1 Fe Fe7 2 0.0000 0.5000 0.2710 1 ]
ALEX_PBE
agm003387790
Ce2YOs2
data_[Ce4Y2Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Y 1.2200 1.8000 1.0400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.3538] _cell_length_b [7.3365] _cell_length_c [5.7373] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ce2YOs2] _chemical_formula_sum '[Ce4 Y2 Os4]' _cell_volume [225.3463] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.1992 0.5000 1 Y Y1 2 0.0000 0.0000 0.0000 1 Os Os2 4 0.0000 0.5000 0.2272 1 ]
ALEX_SCAN
agm004334105
BeCdW
data_[Be2Cd2W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Cd 1.6900 1.5500 1.0900 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [2.7103] _cell_length_b [2.7103] _cell_length_c [11.8991] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [BeCdW] _chemical_formula_sum '[Be2 Cd2 W2]' _cell_volume [87.4050] _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 0.0069 1 Cd Cd1 2 0.0000 0.0000 0.3440 1 W W2 2 0.0000 0.0000 0.6491 1 ]
ALEX_PBE
agm005125799
Dy2ZrIn
data_[Dy6Zr3In3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Zr 1.3300 1.5500 0.8600 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.4618] _cell_length_b [3.4618] _cell_length_c [31.8895] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Dy2ZrIn] _chemical_formula_sum '[Dy6 Zr3 In3]' _cell_volume [330.9716] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 3 0.0000 0.0000 0.7505 1 Dy Dy1 3 0.0000 0.0000 0.9162 1 Zr Zr2 3 0.0000 0.0000 0.5002 1 In In3 3 0.0000 0.0000 0.3336 1 ]
OQMD
464117
CeSiPd2
data_[Ce4Si4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 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 [6.7246] _cell_length_b [6.7246] _cell_length_c [6.7246] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CeSiPd2] _chemical_formula_sum '[Ce4 Si4 Pd8]' _cell_volume [304.0870] _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 [ Ce Ce0 4 0.0000 0.0000 0.5000 1 Si Si1 4 0.0000 0.0000 0.0000 1 Pd Pd2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004274200
ZrCd2Mo
data_[Zr1Cd2Mo1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cd 1.6900 1.5500 1.0900 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [2.8923] _cell_length_b [4.8440] _cell_length_c [5.6126] _cell_angle_alpha [90.0000] _cell_angle_beta [93.6026] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [ZrCd2Mo] _chemical_formula_sum '[Zr1 Cd2 Mo1]' _cell_volume [78.4802] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.2997 0.5000 0.7507 1 Cd Cd1 1 0.8527 0.5000 0.2661 1 Cd Cd2 1 0.8776 0.0000 0.9889 1 Mo Mo3 1 0.4700 0.0000 0.4942 1 ]
ALEX_PBE
agm002959424
Y2AgB2
data_[Y4Ag2B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ag 1.9300 1.6000 1.0867 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.9101] _cell_length_b [6.9101] _cell_length_c [3.6564] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Y2AgB2] _chemical_formula_sum '[Y4 Ag2 B4]' _cell_volume [174.5914] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.1835 0.6835 0.5000 1 Ag Ag1 2 0.0000 0.0000 0.0000 1 B B2 4 0.0831 0.4169 0.0000 1 ]
OQMD
1497120
Dy3In3IrPt2
data_[Dy3In3Ir1Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 In 1.7800 1.5500 0.9400 Ir 2.2000 1.3500 0.7650 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.6239] _cell_length_b [7.6239] _cell_length_c [3.8986] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Dy3In3IrPt2] _chemical_formula_sum '[Dy3 In3 Ir1 Pt2]' _cell_volume [196.2421] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 3 0.0000 0.5976 0.5000 1 In In1 3 0.0000 0.2576 0.0000 1 Ir Ir2 1 0.0000 0.0000 0.5000 1 Pt Pt3 2 0.3333 0.6667 0.0000 1 ]
ALEX_PBE
agm002458636
CrGe3As
data_[Cr1Ge3As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Ge 2.0100 1.2500 0.7700 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7140] _cell_length_b [4.7140] _cell_length_c [4.7140] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CrGe3As] _chemical_formula_sum '[Cr1 Ge3 As1]' _cell_volume [104.7563] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.0000 0.0000 0.0000 1 Ge Ge1 3 0.0000 0.0000 0.5000 1 As As2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004223832
In2FeCo
data_[In6Fe3Co3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Fe 1.8300 1.4000 0.8525 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.1166] _cell_length_b [3.1166] _cell_length_c [25.8124] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [In2FeCo] _chemical_formula_sum '[In6 Fe3 Co3]' _cell_volume [217.1344] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 3 0.0000 0.0000 0.7621 1 In In1 3 0.0000 0.0000 0.9901 1 Fe Fe2 3 0.0000 0.0000 0.2364 1 Co Co3 3 0.0000 0.0000 0.5114 1 ]
ALEX_PBE
agm006025671
Ac(GaTc2)2
data_[Ac2Ga4Tc8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ga 1.8100 1.3000 0.7600 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.2946] _cell_length_b [14.4890] _cell_length_c [4.2938] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ac(GaTc2)2] _chemical_formula_sum '[Ac2 Ga4 Tc8]' _cell_volume [267.1806] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.0000 0.0000 1 Ga Ga1 4 0.0000 0.4062 0.5000 1 Tc Tc2 4 0.0000 0.2022 0.5000 1 Tc Tc3 4 0.0000 0.2976 0.0000 1 ]
ALEX_PBE
agm004621861
PmDy2Zr3N6
data_[Pm2Dy4Zr6N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Dy 1.2200 1.7500 1.1310 Zr 1.3300 1.5500 0.8600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.8281] _cell_length_b [10.0813] _cell_length_c [5.8934] _cell_angle_alpha [90.0000] _cell_angle_beta [109.2726] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [PmDy2Zr3N6] _chemical_formula_sum '[Pm2 Dy4 Zr6 N12]' _cell_volume [326.8590] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.0000 0.0000 1 Dy Dy1 4 0.0000 0.3332 0.0000 1 Zr Zr2 4 0.0000 0.1679 0.5000 1 Zr Zr3 2 0.0000 0.5000 0.5000 1 N N4 8 0.2394 0.3297 0.7288 1 N N5 4 0.2495 0.0000 0.7280 1 ]
ALEX_SCAN
agm003169424
YSc2Al
data_[Y1Sc2Al1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.3023] _cell_length_b [3.3023] _cell_length_c [8.5130] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [YSc2Al] _chemical_formula_sum '[Y1 Sc2 Al1]' _cell_volume [92.8355] _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 0.5247 1 Sc Sc1 1 0.0000 0.0000 0.9754 1 Sc Sc2 1 0.5000 0.5000 0.2347 1 Al Al3 1 0.5000 0.5000 0.7652 1 ]
ALEX_PBE
agm004858146
LiSm(SnS2)2
data_[Li1Sm1Sn2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sm 1.1700 1.8500 1.2290 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.8782] _cell_length_b [4.0599] _cell_length_c [7.1386] _cell_angle_alpha [90.0000] _cell_angle_beta [108.6445] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [LiSm(SnS2)2] _chemical_formula_sum '[Li1 Sm1 Sn2 S4]' _cell_volume [188.8854] _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 0.5000 0.0000 1 Sm Sm1 1 0.5000 0.0000 0.0000 1 Sn Sn2 1 0.0000 0.0000 0.5000 1 Sn Sn3 1 0.5000 0.5000 0.5000 1 S S4 2 0.2474 0.0000 0.2364 1 S S5 2 0.2535 0.5000 0.7671 1 ]
MP
mp-971763
ZnSb3
data_[Zn4Sb12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4026] _cell_length_b [7.4026] _cell_length_c [7.4026] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ZnSb3] _chemical_formula_sum '[Zn4 Sb12]' _cell_volume [405.6565] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.0000 0.0000 0.0000 1 Sb Sb1 8 0.2500 0.2500 0.2500 1 Sb Sb2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001229643
NbV2Co
data_[Nb1V2Co1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 V 1.6300 1.3500 0.7775 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2552] _cell_length_b [4.2552] _cell_length_c [3.0765] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NbV2Co] _chemical_formula_sum '[Nb1 V2 Co1]' _cell_volume [55.7050] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 1 0.0000 0.0000 0.5000 1 V V1 2 0.0000 0.5000 0.0000 1 Co Co2 1 0.5000 0.5000 0.5000 1 ]
OQMD
773814
NbZnCdCo
data_[Nb4Zn4Cd4Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2847] _cell_length_b [6.2847] _cell_length_c [6.2847] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NbZnCdCo] _chemical_formula_sum '[Nb4 Zn4 Cd4 Co4]' _cell_volume [248.2278] _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 [ Nb Nb0 4 0.2500 0.2500 0.7500 1 Zn Zn1 4 0.2500 0.2500 0.2500 1 Cd Cd2 4 0.0000 0.0000 0.0000 1 Co Co3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001800499
Te2RhWI
data_[Te2Rh1W1I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Rh 2.2800 1.3500 0.7450 W 2.3600 1.3500 0.7667 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2217] _cell_length_b [5.2217] _cell_length_c [5.1948] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Te2RhWI] _chemical_formula_sum '[Te2 Rh1 W1 I1]' _cell_volume [141.6437] _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 [ Te Te0 2 0.0000 0.5000 0.0000 1 Rh Rh1 1 0.0000 0.0000 0.0000 1 W W2 1 0.5000 0.5000 0.5000 1 I I3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005585978
CePuGe
data_[Ce2Pu2Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pu 1.2800 1.7500 0.9675 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.4937] _cell_length_b [5.3871] _cell_length_c [7.7804] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [CePuGe] _chemical_formula_sum '[Ce2 Pu2 Ge2]' _cell_volume [146.4338] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.0000 0.3137 1 Pu Pu1 2 0.5000 0.0000 0.0311 1 Ge Ge2 2 0.5000 0.0000 0.6644 1 ]
ALEX_PBE
agm003533568
Ca8In2Hg
data_[Ca16In4Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.0074] _cell_length_b [5.4411] _cell_length_c [7.5582] _cell_angle_alpha [90.0000] _cell_angle_beta [110.1627] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ca8In2Hg] _chemical_formula_sum '[Ca16 In4 Hg2]' _cell_volume [733.7781] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0244 0.0000 0.7836 1 Ca Ca1 4 0.0982 0.5000 0.4452 1 Ca Ca2 4 0.1634 0.5000 0.9530 1 Ca Ca3 4 0.2015 0.0000 0.2948 1 In In4 4 0.1795 0.0000 0.6974 1 Hg Hg5 2 0.0000 0.5000 0.0000 1 ]
MP
mp-759978
LiCo7O7F
data_[Li1Co7O7F1] 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 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.2903] _cell_length_b [3.2903] _cell_length_c [20.8735] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [LiCo7O7F] _chemical_formula_sum '[Li1 Co7 O7 F1]' _cell_volume [195.6967] _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 0.3333 0.6667 0.8406 1 Co Co1 1 0.3333 0.6667 0.0958 1 Co Co2 1 0.3333 0.6667 0.3461 1 Co Co3 1 0.3333 0.6667 0.5968 1 Co Co4 1 0.6667 0.3333 0.2208 1 Co Co5 1 0.6667 0.3333 0.4714 1 Co Co6 1 0.6667 0.3333 0.7215 1 Co Co7 1 0.6667 0.3333 0.9722 1 O O8 1 0.3333 0.6667 0.2492 1 O O9 1 0.3333 0.6667 0.4995 1 O O10 1 0.3333 0.6667 0.7505 1 O O11 1 0.3333 0.6667 0.9986 1 O O12 1 0.6667 0.3333 0.1234 1 O O13 1 0.6667 0.3333 0.3744 1 O O14 1 0.6667 0.3333 0.6244 1 F F15 1 0.6667 0.3333 0.8757 1 ]
OQMD
834613
GdCrIr
data_[Gd4Cr4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Cr 1.6600 1.4000 0.9400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2184] _cell_length_b [6.2184] _cell_length_c [6.2184] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [GdCrIr] _chemical_formula_sum '[Gd4 Cr4 Ir4]' _cell_volume [240.4583] _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 [ Gd Gd0 4 0.2500 0.2500 0.7500 1 Cr Cr1 4 0.0000 0.0000 0.0000 1 Ir Ir2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003413099
Pm2InGa3
data_[Pm16In8Ga24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [8.5058] _cell_length_b [8.7786] _cell_length_c [15.2658] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Pm2InGa3] _chemical_formula_sum '[Pm16 In8 Ga24]' _cell_volume [1139.8722] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 8 0.2483 0.0000 0.0000 1 Pm Pm1 8 0.2500 0.2500 0.2500 1 In In2 8 0.0000 0.0000 0.3334 1 Ga Ga3 16 0.0000 0.2428 0.0806 1 Ga Ga4 8 0.0000 0.0000 0.1618 1 ]
MP
mp-1228660
Ba4Ta10NiO30
data_[Ba8Ta20Ni2O60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ta 1.5000 1.4500 0.8200 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [7.9119] _cell_length_b [10.3533] _cell_length_c [15.2712] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Ba4Ta10NiO30] _chemical_formula_sum '[Ba8 Ta20 Ni2 O60]' _cell_volume [1250.9303] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.0482 1 Ba Ba1 2 0.0000 0.0000 0.4579 1 Ba Ba2 2 0.0000 0.5000 0.5469 1 Ba Ba3 2 0.0000 0.5000 0.9463 1 Ta Ta4 8 0.2474 0.3150 0.1225 1 Ta Ta5 8 0.2497 0.1826 0.8751 1 Ta Ta6 4 0.2496 0.5000 0.7518 1 Ni Ni7 2 0.0000 0.0000 0.7230 1 O O8 8 0.2157 0.1344 0.7536 1 O O9 8 0.2341 0.2474 0.5043 1 O O10 8 0.2364 0.3685 0.6580 1 O O11 8 0.2460 0.1307 0.3476 1 O O12 4 0.0000 0.1450 0.6227 1 O O13 4 0.0000 0.1840 0.8981 1 O O14 4 0.0000 0.3077 0.1277 1 O O15 4 0.0000 0.3239 0.3786 1 O O16 4 0.2245 0.5000 0.0822 1 O O17 4 0.2497 0.0000 0.9242 1 O O18 2 0.0000 0.0000 0.2453 1 O O19 2 0.0000 0.5000 0.7582 1 ]
ALEX_PBE
agm002996814
Mn2PdAu2
data_[Mn4Pd2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.3765] _cell_length_b [7.3765] _cell_length_c [3.1508] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Mn2PdAu2] _chemical_formula_sum '[Mn4 Pd2 Au4]' _cell_volume [171.4470] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.1501 0.3499 0.0000 1 Pd Pd1 2 0.0000 0.0000 0.0000 1 Au Au2 4 0.1475 0.6475 0.5000 1 ]
ALEX_PBE
agm004977101
CaMn(SiS3)2
data_[Ca4Mn4Si8S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mn 1.5500 1.4000 0.6483 Si 1.9000 1.1000 0.5400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.4755] _cell_length_b [11.9756] _cell_length_c [6.5722] _cell_angle_alpha [90.0000] _cell_angle_beta [109.2710] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [CaMn(SiS3)2] _chemical_formula_sum '[Ca4 Mn4 Si8 S24]' _cell_volume [926.8796] _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 0.1186 0.7500 1 Mn Mn1 4 0.0000 0.2339 0.2500 1 Si Si2 8 0.2000 0.4238 0.7186 1 S S3 8 0.1186 0.0787 0.1799 1 S S4 8 0.1316 0.2658 0.5976 1 S S5 8 0.1353 0.4419 0.9890 1 ]
ALEX_PBE
agm006036937
Nd4TlCd5
data_[Nd8Tl2Cd10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.3139] _cell_length_b [5.2569] _cell_length_c [6.6986] _cell_angle_alpha [90.0000] _cell_angle_beta [105.3336] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd4TlCd5] _chemical_formula_sum '[Nd8 Tl2 Cd10]' _cell_volume [554.0245] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0971 0.0000 0.8683 1 Nd Nd1 4 0.1900 0.5000 0.3249 1 Tl Tl2 2 0.0000 0.5000 0.0000 1 Cd Cd3 4 0.0961 0.0000 0.3972 1 Cd Cd4 4 0.2095 0.5000 0.8279 1 Cd Cd5 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm003465028
V(AgCl2)2
data_[V2Ag4Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Ag 1.9300 1.6000 1.0867 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [5.7803] _cell_length_b [5.7803] _cell_length_c [12.6251] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [V(AgCl2)2] _chemical_formula_sum '[V2 Ag4 Cl8]' _cell_volume [421.8274] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 2 0.0000 0.0000 0.5000 1 Ag Ag1 4 0.0000 0.5000 0.2500 1 Cl Cl2 8 0.2193 0.2193 0.6222 1 ]
ALEX_PBE
agm002433134
NaTc3C
data_[Na1Tc3C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tc 1.9000 1.3500 0.7417 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1341] _cell_length_b [4.1341] _cell_length_c [4.1341] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NaTc3C] _chemical_formula_sum '[Na1 Tc3 C1]' _cell_volume [70.6562] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.0000 1 Tc Tc1 3 0.0000 0.5000 0.5000 1 C C2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004738834
PmPr(DyY)2
data_[Pm2Pr2Dy4Y4] 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 Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [6.6824] _cell_length_b [17.8501] _cell_length_c [3.4091] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [PmPr(DyY)2] _chemical_formula_sum '[Pm2 Pr2 Dy4 Y4]' _cell_volume [406.6425] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.0000 0.0000 1 Pm Pm1 2 0.0000 0.5000 0.0000 1 Y Y2 4 0.2269 0.6526 0.5000 1 Dy Dy3 4 0.2298 0.8198 0.0000 1 ]
ALEX_PBE
agm003718268
TiCoSe3
data_[Ti4Co4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Co 1.8800 1.3500 0.7683 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Ama2] _cell_length_a [3.5144] _cell_length_b [22.3886] _cell_length_c [5.9195] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [40] _chemical_formula_structural [TiCoSe3] _chemical_formula_sum '[Ti4 Co4 Se12]' _cell_volume [465.7551] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.2500 0.3292 0.7753 1 Co Co1 4 0.2500 0.1299 0.6164 1 Se Se2 4 0.2500 0.1327 0.0011 1 Se Se3 4 0.2500 0.2289 0.4994 1 Se Se4 4 0.2500 0.4264 0.9869 1 ]
ALEX_PBE
agm002600973
TiSi3As
data_[Ti1Si3As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Si 1.9000 1.1000 0.5400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7013] _cell_length_b [4.7013] _cell_length_c [4.7013] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TiSi3As] _chemical_formula_sum '[Ti1 Si3 As1]' _cell_volume [103.9122] _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 [ Ti Ti0 1 0.5000 0.5000 0.5000 1 Si Si1 3 0.0000 0.0000 0.5000 1 As As2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002175661
Sc2Fe2O7
data_[Sc4Fe4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.2456] _cell_length_b [9.1713] _cell_length_c [5.2047] _cell_angle_alpha [90.0000] _cell_angle_beta [98.5835] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sc2Fe2O7] _chemical_formula_sum '[Sc4 Fe4 O14]' _cell_volume [294.7872] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.3127 0.5000 1 Fe Fe1 4 0.2377 0.5000 0.1152 1 O O2 8 0.2228 0.1728 0.6930 1 O O3 4 0.0614 0.5000 0.7692 1 O O4 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002823390
NbCuPt2
data_[Nb4Cu4Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Cu 1.9000 1.3500 0.8200 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.0269] _cell_length_b [7.0269] _cell_length_c [5.4692] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [NbCuPt2] _chemical_formula_sum '[Nb4 Cu4 Pt8]' _cell_volume [270.0550] _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 [ Nb Nb0 4 0.0000 0.0000 0.0000 1 Cu Cu1 4 0.0000 0.0000 0.5000 1 Pt Pt2 8 0.2442 0.2500 0.6250 1 ]
MP
mp-1197089
Na2LuPWO8
data_[Na16Lu8P8W8O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Lu 1.2700 1.7500 1.0010 P 2.1900 1.0000 0.5500 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ibca] _cell_length_a [6.8275] _cell_length_b [12.1094] _cell_length_c [18.2620] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [73] _chemical_formula_structural [Na2LuPWO8] _chemical_formula_sum '[Na16 Lu8 P8 W8 O64]' _cell_volume [1509.8596] _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 [ Na Na0 16 0.0098 0.0633 0.6530 1 Lu Lu1 8 0.2500 0.1772 0.0000 1 P P2 8 0.2500 0.0698 0.5000 1 W W3 8 0.0000 0.2500 0.3247 1 O O4 16 0.0445 0.1294 0.2691 1 O O5 16 0.0731 0.1505 0.5075 1 O O6 16 0.2156 0.2236 0.8822 1 O O7 16 0.2356 0.0071 0.0676 1 ]
ALEX_PBE
agm001907164
U2W
data_[U4W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.4434] _cell_length_b [3.4434] _cell_length_c [9.7073] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [U2W] _chemical_formula_sum '[U4 W2]' _cell_volume [115.1018] _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 [ U U0 4 0.0000 0.0000 0.3194 1 W W1 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003749318
Sc4RhAu
data_[Sc4Rh1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Rh 2.2800 1.3500 0.7450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5910] _cell_length_b [4.5910] _cell_length_c [6.4887] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sc4RhAu] _chemical_formula_sum '[Sc4 Rh1 Au1]' _cell_volume [136.7658] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.5000 0.2573 1 Rh Rh1 1 0.0000 0.0000 0.5000 1 Au Au2 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm004397602
La2AlRe
data_[La4Al2Re2] 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 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.6302] _cell_length_b [5.0384] _cell_length_c [10.7882] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [La2AlRe] _chemical_formula_sum '[La4 Al2 Re2]' _cell_volume [197.3189] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.9882 1 La La1 2 0.0000 0.5000 0.7890 1 Al Al2 2 0.0000 0.5000 0.1940 1 Re Re3 2 0.0000 0.0000 0.5288 1 ]
ALEX_PBE
agm001808556
LaSnSbTe2
data_[La1Sn1Sb1Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sn 1.9600 1.4500 0.8300 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.6671] _cell_length_b [5.6671] _cell_length_c [5.5771] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaSnSbTe2] _chemical_formula_sum '[La1 Sn1 Sb1 Te2]' _cell_volume [179.1146] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.5000 1 Sn Sn1 1 0.0000 0.0000 0.0000 1 Sb Sb2 1 0.0000 0.0000 0.5000 1 Te Te3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001376995
SrBiPbAu
data_[Sr4Bi4Pb4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8528] _cell_length_b [7.8528] _cell_length_c [7.8528] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrBiPbAu] _chemical_formula_sum '[Sr4 Bi4 Pb4 Au4]' _cell_volume [484.2496] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.5000 1 Bi Bi1 4 0.2500 0.2500 0.2500 1 Pb Pb2 4 0.0000 0.0000 0.0000 1 Au Au3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm001595425
BeAlV2Mo
data_[Be1Al1V2Mo1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Al 1.6100 1.2500 0.6750 V 1.6300 1.3500 0.7775 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5358] _cell_length_b [4.5358] _cell_length_c [4.8209] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BeAlV2Mo] _chemical_formula_sum '[Be1 Al1 V2 Mo1]' _cell_volume [99.1813] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.0000 0.0000 0.5000 1 Al Al1 1 0.5000 0.5000 0.5000 1 V V2 2 0.0000 0.5000 0.0000 1 Mo Mo3 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm005235356
Hg6S4IBr3
data_[Hg12S8I2Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 S 2.5800 1.0000 0.8800 I 2.6600 1.4000 1.2733 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [13.5113] _cell_length_b [13.5113] _cell_length_c [4.4854] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Hg6S4IBr3] _chemical_formula_sum '[Hg12 S8 I2 Br6]' _cell_volume [818.8281] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 8 0.0913 0.1661 0.5000 1 Hg Hg1 4 0.1520 0.6520 0.0000 1 S S2 8 0.0697 0.7560 0.5000 1 I I3 2 0.0000 0.5000 0.0000 1 Br Br4 4 0.2016 0.2984 0.0000 1 Br Br5 2 0.0000 0.0000 0.0000 1 ]