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ALEX_SCAN
agm004398306
YTlTe2
data_[Y2Tl2Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tl 1.6200 1.9000 1.3325 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.5089] _cell_length_b [4.5089] _cell_length_c [10.8115] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [YTlTe2] _chemical_formula_sum '[Y2 Tl2 Te4]' _cell_volume [219.7962] _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 2 0.0000 0.5000 0.7500 1 Tl Tl1 2 0.0000 0.0000 0.5000 1 Te Te2 2 0.0000 0.0000 0.0000 1 Te Te3 2 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm001982600
PaMnW2
data_[Pa3Mn3W6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Mn 1.5500 1.4000 0.6483 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.8966] _cell_length_b [2.8966] _cell_length_c [28.4147] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PaMnW2] _chemical_formula_sum '[Pa3 Mn3 W6]' _cell_volume [206.4671] _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 [ Pa Pa0 3 -0.0000 -0.0000 0.5000 1 Mn Mn1 3 0.0000 0.0000 0.0000 1 W W2 6 0.0000 0.0000 0.2633 1 ]
ALEX_PBE
agm001547118
BaHCSe2
data_[Ba1H1C1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.5770] _cell_length_b [6.5770] _cell_length_c [5.8100] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaHCSe2] _chemical_formula_sum '[Ba1 H1 C1 Se2]' _cell_volume [251.3229] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1 H H1 1 0.5000 0.5000 0.5000 1 Se Se2 2 0.0000 0.5000 0.0000 1 C C3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004260474
MoPBr2
data_[Mo2P2Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 P 2.1900 1.0000 0.5500 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.5386] _cell_length_b [5.1251] _cell_length_c [11.4162] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [MoPBr2] _chemical_formula_sum '[Mo2 P2 Br4]' _cell_volume [207.0391] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mo Mo0 2 0.0000 0.0000 0.5221 1 P P1 2 0.5000 0.0000 0.6481 1 Br Br2 2 0.0000 0.0000 0.9922 1 Br Br3 2 0.5000 0.0000 0.3378 1 ]
ALEX_PBE
agm002808832
LaBiC2
data_[La4Bi4C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Bi 2.0200 1.6000 1.0350 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.3285] _cell_length_b [6.3285] _cell_length_c [7.8060] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [LaBiC2] _chemical_formula_sum '[La4 Bi4 C8]' _cell_volume [312.6344] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.5000 1 Bi Bi1 4 0.0000 0.0000 0.0000 1 C C2 8 0.2134 0.7500 0.1250 1 ]
OQMD
881678
LiTbPt
data_[Li4Tb4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tb 1.1000 1.7500 0.9815 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1544] _cell_length_b [6.1544] _cell_length_c [6.1544] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiTbPt] _chemical_formula_sum '[Li4 Tb4 Pt4]' _cell_volume [233.1039] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.0000 1 Tb Tb1 4 0.2500 0.2500 0.2500 1 Pt Pt2 4 0.2500 0.2500 0.7500 1 ]
QE_TB
JQE-468753
TiGaN
data_[Ti1Ga1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ga 1.8100 1.3000 0.7600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.3015] _cell_length_b [3.3015] _cell_length_c [2.8400] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [TiGaN] _chemical_formula_sum '[Ti1 Ga1 N1]' _cell_volume [26.8092] _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 0.0000 0.0000 0.0000 1 Ga Ga1 1 0.3333 0.6667 0.5000 1 N N2 1 0.6667 0.3333 0.5000 1 ]
ALEX_PBE
agm005971456
Zr5CdAu3
data_[Zr10Cd2Au6] 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 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [8.6081] _cell_length_b [8.6081] _cell_length_c [5.8438] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [Zr5CdAu3] _chemical_formula_sum '[Zr10 Cd2 Au6]' _cell_volume [375.0039] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 6 0.0000 0.3264 0.2500 1 Zr Zr1 4 0.3333 0.6667 0.0000 1 Cd Cd2 2 0.0000 0.0000 0.0000 1 Au Au3 6 0.0000 0.3434 0.7500 1 ]
OQMD
1498000
Er3Mg3TlGa2
data_[Er3Mg3Tl1Ga2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.2861] _cell_length_b [7.2861] _cell_length_c [4.5201] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Er3Mg3TlGa2] _chemical_formula_sum '[Er3 Mg3 Tl1 Ga2]' _cell_volume [207.8133] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 3 0.0000 0.5633 0.0000 1 Mg Mg1 3 0.0000 0.2510 0.5000 1 Tl Tl2 1 0.0000 0.0000 0.0000 1 Ga Ga3 2 0.3333 0.6667 0.5000 1 ]
ALEX_PBE
agm004013597
Cr2SiPt
data_[Cr4Si2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.4854] _cell_length_b [3.0541] _cell_length_c [4.3873] _cell_angle_alpha [90.0000] _cell_angle_beta [107.0851] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Cr2SiPt] _chemical_formula_sum '[Cr4 Si2 Pt2]' _cell_volume [108.6794] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 2 0.0012 0.0000 0.0469 1 Cr Cr1 2 0.2377 0.5000 0.1860 1 Si Si2 2 0.2499 0.0000 0.7115 1 Pt Pt3 2 0.0112 0.5000 0.5556 1 ]
OQMD
1570803
Tb2DyAs3
data_[Tb2Dy1As3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Dy 1.2200 1.7500 1.1310 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.1275] _cell_length_b [4.1275] _cell_length_c [10.1156] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Tb2DyAs3] _chemical_formula_sum '[Tb2 Dy1 As3]' _cell_volume [149.2475] _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 [ Tb Tb0 2 0.3333 0.6667 0.8331 1 Dy Dy1 1 0.0000 0.0000 0.5000 1 As As2 2 0.3333 0.6667 0.3340 1 As As3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006096197
Er(NiH2)3
data_[Er3Ni9H18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ni 1.9100 1.3500 0.7400 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [4.5554] _cell_length_b [4.5554] _cell_length_c [12.5733] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [Er(NiH2)3] _chemical_formula_sum '[Er3 Ni9 H18]' _cell_volume [225.9622] _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 3 0.0000 0.0000 0.8954 1 Ni Ni1 3 0.0000 0.0000 0.1234 1 Ni Ni2 3 0.0000 0.0000 0.3358 1 Ni Ni3 3 0.0000 0.0000 0.6712 1 H H4 9 0.0131 0.3407 0.4088 1 H H5 9 0.1561 0.8221 0.2493 1 ]
ALEX_PBE
agm005758542
TbPmEr5
data_[Tb4Pm4Er20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pm 1.1300 1.8500 1.1100 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.5916] _cell_length_b [6.7519] _cell_length_c [12.0731] _cell_angle_alpha [90.0000] _cell_angle_beta [109.6142] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [TbPmEr5] _chemical_formula_sum '[Tb4 Pm4 Er20]' _cell_volume [890.0709] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.2500 0.2500 0.0000 1 Pm Pm1 4 0.0000 0.0261 0.2500 1 Er Er2 8 0.0783 0.2737 0.4993 1 Er Er3 8 0.2202 0.6393 0.7496 1 Er Er4 4 0.0000 0.4118 0.7500 1 ]
OQMD
462748
LuPu2Cd
data_[Lu4Pu8Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Pu 1.2800 1.7500 0.9675 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4211] _cell_length_b [7.4211] _cell_length_c [7.4211] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LuPu2Cd] _chemical_formula_sum '[Lu4 Pu8 Cd4]' _cell_volume [408.6969] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Lu Lu0 4 0.0000 0.0000 0.0000 1 Pu Pu1 8 0.2500 0.2500 0.2500 1 Cd Cd2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002894134
Sn2WAu
data_[Sn8W4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 W 2.3600 1.3500 0.7667 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.6377] _cell_length_b [7.6377] _cell_length_c [6.0315] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Sn2WAu] _chemical_formula_sum '[Sn8 W4 Au4]' _cell_volume [351.8391] _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 [ Sn Sn0 8 0.2480 0.2500 0.6250 1 W W1 4 0.0000 0.0000 0.5000 1 Au Au2 4 0.0000 0.0000 0.0000 1 ]
QE_TB
JQE-474248
SrGaTe
data_[Sr1Ga1Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ga 1.8100 1.3000 0.7600 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.4431] _cell_length_b [4.4431] _cell_length_c [3.9022] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [SrGaTe] _chemical_formula_sum '[Sr1 Ga1 Te1]' _cell_volume [66.7136] _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 0.3333 0.6667 0.2686 1 Ga Ga1 1 0.0000 0.0000 0.9145 1 Te Te2 1 0.6667 0.3333 0.8169 1 ]
ALEX_PBE
agm003384916
Tb4Tm3Te8
data_[Tb8Tm6Te16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Tm 1.2500 1.7500 1.0950 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.2190] _cell_length_b [12.2249] _cell_length_c [8.6392] _cell_angle_alpha [90.0000] _cell_angle_beta [134.9416] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb4Tm3Te8] _chemical_formula_sum '[Tb8 Tm6 Te16]' _cell_volume [913.4467] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.2500 0.2500 0.5000 1 Tb Tb1 2 0.0000 0.0000 0.0000 1 Tb Tb2 2 0.0000 0.0000 0.5000 1 Tm Tm3 4 0.2500 0.2500 0.0000 1 Tm Tm4 2 0.0000 0.5000 0.5000 1 Te Te5 4 0.0000 0.2520 0.5000 1 Te Te6 4 0.0000 0.2571 0.0000 1 Te Te7 4 0.2409 0.5000 0.9961 1 Te Te8 4 0.2410 0.5000 0.4860 1 ]
ALEX_PBE
agm004944066
Ac2TbInPd6
data_[Ac8Tb4In4Pd24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tb 1.1000 1.7500 0.9815 In 1.7800 1.5500 0.9400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.1645] _cell_length_b [10.1645] _cell_length_c [10.1645] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ac2TbInPd6] _chemical_formula_sum '[Ac8 Tb4 In4 Pd24]' _cell_volume [1050.1617] _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 0.2500 0.2500 0.2500 1 Tb Tb1 4 0.0000 0.0000 0.0000 1 In In2 4 0.0000 0.0000 0.5000 1 Pd Pd3 24 0.0000 0.0000 0.2512 1 ]
ALEX_PBE
agm003148724
SrHfTe3
data_[Sr1Hf1Te3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Hf 1.3000 1.5500 0.8500 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [5.5086] _cell_length_b [5.5086] _cell_length_c [6.3658] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [SrHfTe3] _chemical_formula_sum '[Sr1 Hf1 Te3]' _cell_volume [193.1664] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.8212 1 Hf Hf1 1 0.5000 0.5000 0.4063 1 Te Te2 2 0.0000 0.5000 0.5243 1 Te Te3 1 0.5000 0.5000 0.9876 1 ]
ALEX_SCAN
agm003967507
LiCaTa2
data_[Li2Ca2Ta4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Ta 1.5000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.2080] _cell_length_b [4.5057] _cell_length_c [10.7844] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [LiCaTa2] _chemical_formula_sum '[Li2 Ca2 Ta4]' _cell_volume [155.8827] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.0000 1 Ca Ca1 2 0.0000 0.0000 0.5000 1 Ta Ta2 4 0.0000 0.5000 0.2396 1 ]
ALEX_PBE
agm001969428
NdDy2Rh
data_[Nd3Dy6Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6961] _cell_length_b [3.6961] _cell_length_c [31.7181] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NdDy2Rh] _chemical_formula_sum '[Nd3 Dy6 Rh3]' _cell_volume [375.2596] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 3 0.0000 0.0000 0.0000 1 Dy Dy1 6 0.0000 0.0000 0.1129 1 Rh Rh2 3 -0.0000 -0.0000 0.5000 1 ]
OQMD
319216
Be3Te
data_[Be6Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.9496] _cell_length_b [5.9496] _cell_length_c [3.6986] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Be3Te] _chemical_formula_sum '[Be6 Te2]' _cell_volume [113.3810] _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 6 0.1250 0.2499 0.2500 1 Te Te1 2 0.3333 0.6667 0.7500 1 ]
ALEX_PBE
agm005692919
PuHfSc2
data_[Pu4Hf4Sc8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Hf 1.3000 1.5500 0.8500 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.1567] _cell_length_b [4.5472] _cell_length_c [9.0218] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [PuHfSc2] _chemical_formula_sum '[Pu4 Hf4 Sc8]' _cell_volume [375.6415] _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 [ Pu Pu0 4 0.1240 0.2500 0.9999 1 Hf Hf1 4 0.1275 0.7500 0.7532 1 Sc Sc2 4 0.1265 0.2500 0.5006 1 Sc Sc3 4 0.1273 0.7500 0.2480 1 ]
ALEX_PBE
agm005013937
SmDy2MgN
data_[Sm1Dy2Mg1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 Mg 1.3100 1.5000 0.8600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8574] _cell_length_b [4.8574] _cell_length_c [5.0335] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SmDy2MgN] _chemical_formula_sum '[Sm1 Dy2 Mg1 N1]' _cell_volume [118.7630] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 1 0.0000 0.0000 0.5000 1 Dy Dy1 2 0.0000 0.5000 0.0000 1 Mg Mg2 1 0.5000 0.5000 0.5000 1 N N3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003822456
LiZnIn
data_[Li1Zn1In1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.1631] _cell_length_b [3.1631] _cell_length_c [6.9362] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [LiZnIn] _chemical_formula_sum '[Li1 Zn1 In1]' _cell_volume [60.1011] _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 0.6667 0.3333 0.3483 1 Zn Zn1 1 0.3333 0.6667 0.6522 1 In In2 1 0.0000 0.0000 0.9995 1 ]
ALEX_PBE
agm003719118
SrCdAg3
data_[Sr2Cd2Ag6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [6.9563] _cell_length_b [6.9563] _cell_length_c [5.9672] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [SrCdAg3] _chemical_formula_sum '[Sr2 Cd2 Ag6]' _cell_volume [250.0664] _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 0.3333 0.6667 0.7500 1 Cd Cd1 2 0.0000 0.0000 0.0000 1 Ag Ag2 6 0.1998 0.3995 0.2500 1 ]
ALEX_PBE
agm001188245
SmYZn4
data_[Sm4Y4Zn16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7823] _cell_length_b [7.7823] _cell_length_c [7.7823] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SmYZn4] _chemical_formula_sum '[Sm4 Y4 Zn16]' _cell_volume [471.3324] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.2500 0.2500 0.2500 1 Y Y1 4 0.0000 0.0000 0.0000 1 Zn Zn2 16 0.1251 0.1251 0.6251 1 ]
ALEX_PBE
agm002347955
NdNpPt2
data_[Nd3Np3Pt6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Np 1.3600 1.7500 1.0000 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.7325] _cell_length_b [4.7325] _cell_length_c [14.4181] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NdNpPt2] _chemical_formula_sum '[Nd3 Np3 Pt6]' _cell_volume [279.6559] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 3 0.0000 0.0000 0.0000 1 Np Np1 3 -0.0000 -0.0000 0.5000 1 Pt Pt2 6 0.0000 0.0000 0.7736 1 ]
OQMD
880794
LiTbSn
data_[Li4Tb4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tb 1.1000 1.7500 0.9815 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5683] _cell_length_b [6.5683] _cell_length_c [6.5683] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiTbSn] _chemical_formula_sum '[Li4 Tb4 Sn4]' _cell_volume [283.3741] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.0000 1 Tb Tb1 4 0.2500 0.2500 0.2500 1 Sn Sn2 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm001328998
CeAlCdPd
data_[Ce4Al4Cd4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Al 1.6100 1.2500 0.6750 Cd 1.6900 1.5500 1.0900 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9423] _cell_length_b [6.9423] _cell_length_c [6.9423] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CeAlCdPd] _chemical_formula_sum '[Ce4 Al4 Cd4 Pd4]' _cell_volume [334.5812] _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 Al Al1 4 0.0000 0.0000 0.0000 1 Cd Cd2 4 0.2500 0.2500 0.2500 1 Pd Pd3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm003982705
Mg2PbCl
data_[Mg2Pb1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.3006] _cell_length_b [5.4608] _cell_length_c [5.6497] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Mg2PbCl] _chemical_formula_sum '[Mg2 Pb1 Cl1]' _cell_volume [101.8278] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.0000 0.5000 0.5000 1 Mg Mg1 1 0.5000 0.5000 0.0000 1 Pb Pb2 1 0.5000 0.0000 0.5000 1 Cl Cl3 1 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002142252
CdPt
data_[Cd2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [4.6996] _cell_length_b [2.9249] _cell_length_c [4.8650] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [CdPt] _chemical_formula_sum '[Cd2 Pt2]' _cell_volume [66.8743] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.2500 0.5000 0.6934 1 Pt Pt1 2 0.2500 0.0000 0.1871 1 ]
ALEX_PBE
agm006107924
Pm5Er8Tl
data_[Pm10Er16Tl2] 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 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [9.5645] _cell_length_b [9.5645] _cell_length_c [10.0282] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [Pm5Er8Tl] _chemical_formula_sum '[Pm10 Er16 Tl2]' _cell_volume [917.3681] _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 8 0.1009 0.2875 0.6723 1 Pm Pm1 2 0.0000 0.5000 0.2500 1 Er Er2 8 0.0704 0.1776 0.3477 1 Er Er3 8 0.0827 0.3129 0.0070 1 Tl Tl4 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004554492
Pr2Nd(SmDy)2
data_[Pr4Nd2Sm4Dy4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.4935] _cell_length_b [5.1389] _cell_length_c [8.1426] _cell_angle_alpha [90.0000] _cell_angle_beta [98.0683] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr2Nd(SmDy)2] _chemical_formula_sum '[Pr4 Nd2 Sm4 Dy4]' _cell_volume [476.1754] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.1431 0.0000 0.4284 1 Nd Nd1 2 0.0000 0.0000 0.0000 1 Sm Sm2 4 0.0714 0.5000 0.7176 1 Dy Dy3 4 0.2151 0.5000 0.1404 1 ]
OQMD
1722832
MnAl2OsO6
data_[Mn3Al6Os3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 Os 2.2000 1.3000 0.6730 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.0008] _cell_length_b [5.0008] _cell_length_c [15.1080] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [MnAl2OsO6] _chemical_formula_sum '[Mn3 Al6 Os3 O18]' _cell_volume [327.2010] _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 [ Mn Mn0 3 0.0000 0.0000 0.0000 1 Al Al1 6 0.0000 0.0000 0.1818 1 Os Os2 3 -0.0000 0.0000 0.5000 1 O O3 18 0.0101 0.3183 0.9009 1 ]
ALEX_PBE
agm005469895
Y4CuTe
data_[Y16Cu4Te4] 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 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.9059] _cell_length_b [8.9059] _cell_length_c [8.9059] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Y4CuTe] _chemical_formula_sum '[Y16 Cu4 Te4]' _cell_volume [706.3821] _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 16 0.1252 0.3748 0.6252 1 Cu Cu1 4 0.0000 0.0000 0.5000 1 Te Te2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005173109
LiAc2MgO5
data_[Li1Ac2Mg1O5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ac 1.1000 1.9500 1.2600 Mg 1.3100 1.5000 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9399] _cell_length_b [3.9399] _cell_length_c [8.3671] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiAc2MgO5] _chemical_formula_sum '[Li1 Ac2 Mg1 O5]' _cell_volume [129.8815] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.0000 1 Ac Ac1 2 0.5000 0.5000 0.2761 1 Mg Mg2 1 0.0000 0.0000 0.5000 1 O O3 2 0.0000 0.0000 0.2363 1 O O4 2 0.0000 0.5000 0.5000 1 O O5 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm001241440
SmPuN
data_[Sm4Pu4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Pu 1.2800 1.7500 0.9675 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1039] _cell_length_b [6.1039] _cell_length_c [6.1039] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SmPuN] _chemical_formula_sum '[Sm4 Pu4 N4]' _cell_volume [227.4159] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.2500 0.2500 0.7500 1 Pu Pu1 4 0.2500 0.2500 0.2500 1 N N2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003906048
MgFeP2
data_[Mg2Fe2P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.5951] _cell_length_b [3.5951] _cell_length_c [9.0070] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [MgFeP2] _chemical_formula_sum '[Mg2 Fe2 P4]' _cell_volume [116.4108] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.0000 0.0000 1 Fe Fe1 2 0.0000 0.5000 0.2500 1 P P2 2 0.0000 0.0000 0.5000 1 P P3 2 0.0000 0.5000 0.7500 1 ]
ALEX_PBE
agm003547107
Ca(DyTl)3
data_[Ca2Dy6Tl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Dy 1.2200 1.7500 1.1310 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [9.5404] _cell_length_b [9.5404] _cell_length_c [5.2355] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [176] _chemical_formula_structural [Ca(DyTl)3] _chemical_formula_sum '[Ca2 Dy6 Tl6]' _cell_volume [412.6890] _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 0.3333 0.6667 0.2500 1 Dy Dy1 6 0.0057 0.7706 0.7500 1 Tl Tl2 6 0.0676 0.4484 0.7500 1 ]
ALEX_PBE
agm005449584
NiAg2
data_[Ni2Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.4690] _cell_length_b [4.4690] _cell_length_c [5.4509] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [NiAg2] _chemical_formula_sum '[Ni2 Ag4]' _cell_volume [94.2803] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 2 0.3333 0.6667 0.7500 1 Ag Ag1 2 0.0000 0.0000 0.0000 1 Ag Ag2 2 0.3333 0.6667 0.2500 1 ]
ALEX_PBE
agm002452384
RbNbCo3
data_[Rb1Nb1Co3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Nb 1.6000 1.4500 0.8200 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4053] _cell_length_b [4.4053] _cell_length_c [4.4053] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [RbNbCo3] _chemical_formula_sum '[Rb1 Nb1 Co3]' _cell_volume [85.4896] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.0000 1 Nb Nb1 1 0.5000 0.5000 0.5000 1 Co Co2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005225899
CaAg4(RuO3)4
data_[Ca2Ag8Ru8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ag 1.9300 1.6000 1.0867 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [7.2135] _cell_length_b [7.3799] _cell_length_c [10.5338] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [CaAg4(RuO3)4] _chemical_formula_sum '[Ca2 Ag8 Ru8 O24]' _cell_volume [560.7700] _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 0.0268 1 Ag Ag1 4 0.0000 0.3218 0.8728 1 Ag Ag2 4 0.1970 0.0000 0.2764 1 Ru Ru3 4 0.0000 0.2541 0.5236 1 Ru Ru4 4 0.2421 0.5000 0.2557 1 O O5 8 0.1996 0.2021 0.6426 1 O O6 8 0.2080 0.3092 0.3969 1 O O7 2 0.0000 0.0000 0.4591 1 O O8 2 0.0000 0.0000 0.8210 1 O O9 2 0.0000 0.5000 0.2169 1 O O10 2 0.0000 0.5000 0.5816 1 ]
OQMD
473412
TmMn2Tc
data_[Tm4Mn8Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Mn 1.5500 1.4000 0.6483 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.1462] _cell_length_b [6.1462] _cell_length_c [6.1462] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TmMn2Tc] _chemical_formula_sum '[Tm4 Mn8 Tc4]' _cell_volume [232.1743] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0000 0.0000 0.0000 1 Mn Mn1 8 0.2500 0.2500 0.2500 1 Tc Tc2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002838792
CaTeH2
data_[Ca4Te4H8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Te 2.1000 1.4000 1.2933 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.3792] _cell_length_b [4.3792] _cell_length_c [14.7124] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [CaTeH2] _chemical_formula_sum '[Ca4 Te4 H8]' _cell_volume [282.1503] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.5000 1 Te Te1 4 0.0000 0.0000 0.0000 1 H H2 8 0.2374 0.2500 0.1250 1 ]
ALEX_PBE
agm002131672
VBiS
data_[V2Bi2S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [5.4799] _cell_length_b [3.2721] _cell_length_c [7.1271] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [VBiS] _chemical_formula_sum '[V2 Bi2 S2]' _cell_volume [127.7961] _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 Bi Bi1 2 0.2500 0.0000 0.1240 1 S S2 2 0.2500 0.5000 0.6507 1 ]
ALEX_PBE
agm004037253
MnHgAs2
data_[Mn3Hg3As6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Hg 2.0000 1.5000 1.2450 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.0176] _cell_length_b [3.0176] _cell_length_c [30.2744] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [MnHgAs2] _chemical_formula_sum '[Mn3 Hg3 As6]' _cell_volume [238.7346] _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 [ Mn Mn0 3 0.0000 0.0000 0.5000 1 Hg Hg1 3 -0.0000 -0.0000 0.0000 1 As As2 6 0.0000 0.0000 0.2228 1 ]
OQMD
479561
Th2CoAg
data_[Th8Co4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Co 1.8800 1.3500 0.7683 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1874] _cell_length_b [7.1874] _cell_length_c [7.1874] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Th2CoAg] _chemical_formula_sum '[Th8 Co4 Ag4]' _cell_volume [371.2981] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 8 0.2500 0.2500 0.2500 1 Co Co1 4 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003883288
BeAg2Br
data_[Be2Ag4Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Ag 1.9300 1.6000 1.0867 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [3.2253] _cell_length_b [5.5249] _cell_length_c [9.2668] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [BeAg2Br] _chemical_formula_sum '[Be2 Ag4 Br2]' _cell_volume [165.1320] _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 0.5039 1 Ag Ag1 2 0.0000 0.0000 0.9535 1 Ag Ag2 2 0.0000 0.5000 0.7005 1 Br Br3 2 0.0000 0.5000 0.3421 1 ]
ALEX_SCAN
agm004185346
TlCrW2
data_[Tl2Cr2W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cr 1.6600 1.4000 0.9400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.4292] _cell_length_b [9.1220] _cell_length_c [2.7753] _cell_angle_alpha [90.0000] _cell_angle_beta [110.3883] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TlCrW2] _chemical_formula_sum '[Tl2 Cr2 W4]' _cell_volume [128.8387] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.0000 0.0000 1 Cr Cr1 2 0.0000 0.5000 0.0000 1 W W2 4 0.2500 0.2500 0.5000 1 ]
ALEX_PBE
agm005621858
DyEr3Al2
data_[Dy2Er6Al4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [5.0603] _cell_length_b [9.3998] _cell_length_c [6.5139] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [DyEr3Al2] _chemical_formula_sum '[Dy2 Er6 Al4]' _cell_volume [309.8384] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.5000 0.0406 0.0297 1 Er Er1 2 0.0000 0.1795 0.3156 1 Er Er2 2 0.0000 0.4584 0.9708 1 Er Er3 2 0.5000 0.3228 0.6845 1 Al Al4 2 0.0000 0.1462 0.7922 1 Al Al5 2 0.5000 0.3544 0.2072 1 ]
OQMD
470527
K2TeAs
data_[K8Te4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Te 2.1000 1.4000 1.2933 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.0996] _cell_length_b [8.0996] _cell_length_c [8.0996] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [K2TeAs] _chemical_formula_sum '[K8 Te4 As4]' _cell_volume [531.3670] _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 0.2500 0.2500 0.2500 1 Te Te1 4 0.0000 0.0000 0.0000 1 As As2 4 0.0000 0.0000 0.5000 1 ]
OQMD
1107719
NdAgTeO
data_[Nd4Ag4Te4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4bm] _cell_length_a [5.8990] _cell_length_b [5.8990] _cell_length_c [9.9590] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [100] _chemical_formula_structural [NdAgTeO] _chemical_formula_sum '[Nd4 Ag4 Te4 O4]' _cell_volume [346.5618] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.0000 0.1136 1 Ag Ag1 4 0.2443 0.2557 0.5002 1 Te Te2 4 0.0000 0.0000 0.7036 1 O O3 4 0.2491 0.2509 0.0000 1 ]
ALEX_PBE
agm004405123
KMnTc
data_[K1Mn1Tc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mn 1.5500 1.4000 0.6483 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [2.8363] _cell_length_b [2.8363] _cell_length_c [7.8095] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [KMnTc] _chemical_formula_sum '[K1 Mn1 Tc1]' _cell_volume [54.4072] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.0052 1 Mn Mn1 1 0.6667 0.3333 0.3830 1 Tc Tc2 1 0.3333 0.6667 0.6118 1 ]
ALEX_PBE
agm005533591
In3Ag4
data_[In6Ag8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [12.5794] _cell_length_b [12.5794] _cell_length_c [3.0376] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [176] _chemical_formula_structural [In3Ag4] _chemical_formula_sum '[In6 Ag8]' _cell_volume [416.2698] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 6 0.0797 0.4272 0.7500 1 Ag Ag1 6 0.1444 0.6858 0.7500 1 Ag Ag2 2 0.3333 0.6667 0.2500 1 ]
ALEX_PBE
agm004637377
Na3U(PbSe3)2
data_[Na6U2Pb4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 U 1.3800 1.7500 0.9913 Pb 2.3300 1.8000 1.1225 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.4854] _cell_length_b [12.9723] _cell_length_c [7.3297] _cell_angle_alpha [90.0000] _cell_angle_beta [110.1897] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na3U(PbSe3)2] _chemical_formula_sum '[Na6 U2 Pb4 Se12]' _cell_volume [668.0024] _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 0.1734 0.5000 1 Na Na1 2 0.0000 0.5000 0.5000 1 U U2 2 0.0000 0.0000 0.0000 1 Pb Pb3 4 0.0000 0.3344 0.0000 1 Se Se4 8 0.2311 0.1523 0.2360 1 Se Se5 4 0.2244 0.0000 0.7677 1 ]
OQMD
1128619
MoRuAu2
data_[Mo4Ru4Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 Ru 2.2000 1.3000 0.6610 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4038] _cell_length_b [6.4038] _cell_length_c [6.4038] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MoRuAu2] _chemical_formula_sum '[Mo4 Ru4 Au8]' _cell_volume [262.6076] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mo Mo0 4 0.0000 0.0000 0.0000 1 Ru Ru1 4 0.2500 0.2500 0.7500 1 Au Au2 4 0.0000 0.0000 0.5000 1 Au Au3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005033641
RbZnAsSe3
data_[Rb2Zn2As2Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Zn 1.6500 1.3500 0.8800 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [9.3504] _cell_length_b [4.0458] _cell_length_c [9.9943] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5016] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [RbZnAsSe3] _chemical_formula_sum '[Rb2 Zn2 As2 Se6]' _cell_volume [356.3895] _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 0.2995 0.2500 0.7588 1 Zn Zn1 2 0.4103 0.2500 0.3898 1 As As2 2 0.1598 0.7500 0.1200 1 Se Se3 2 0.0423 0.7500 0.8610 1 Se Se4 2 0.3039 0.7500 0.4704 1 Se Se5 2 0.3575 0.2500 0.1289 1 ]
ALEX_PBE
agm003152772
SrZn3Ir
data_[Sr2Zn6Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zn 1.6500 1.3500 0.8800 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.7107] _cell_length_b [4.7107] _cell_length_c [10.0246] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [SrZn3Ir] _chemical_formula_sum '[Sr2 Zn6 Ir2]' _cell_volume [192.6478] _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 0.3333 0.6667 0.7500 1 Zn Zn1 4 0.3333 0.6667 0.0559 1 Zn Zn2 2 0.0000 0.0000 0.2500 1 Ir Ir3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004749283
HoGa2CuNi2
data_[Ho1Ga2Cu1Ni2] 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 Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4318] _cell_length_b [4.4318] _cell_length_c [5.2481] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HoGa2CuNi2] _chemical_formula_sum '[Ho1 Ga2 Cu1 Ni2]' _cell_volume [103.0784] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 1 0.0000 0.0000 0.5000 1 Ga Ga1 2 0.0000 0.5000 0.0000 1 Cu Cu2 1 0.0000 0.0000 0.0000 1 Ni Ni3 2 0.5000 0.5000 0.2624 1 ]
ALEX_PBE
agm001410108
NdGdHgBi
data_[Nd4Gd4Hg4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Gd 1.2000 1.8000 1.0750 Hg 2.0000 1.5000 1.2450 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7449] _cell_length_b [7.7449] _cell_length_c [7.7449] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NdGdHgBi] _chemical_formula_sum '[Nd4 Gd4 Hg4 Bi4]' _cell_volume [464.5592] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.2500 0.2500 0.7500 1 Gd Gd1 4 0.2500 0.2500 0.2500 1 Hg Hg2 4 0.0000 0.0000 0.5000 1 Bi Bi3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004516358
Ca2Sn4Pd3Pt
data_[Ca2Sn4Pd3Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.5127] _cell_length_b [4.5127] _cell_length_c [11.1707] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ca2Sn4Pd3Pt] _chemical_formula_sum '[Ca2 Sn4 Pd3 Pt1]' _cell_volume [227.4828] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.5000 0.7437 1 Sn Sn1 2 0.0000 0.5000 0.3717 1 Sn Sn2 1 0.0000 0.0000 0.0000 1 Sn Sn3 1 0.5000 0.5000 0.0000 1 Pd Pd4 2 0.0000 0.5000 0.1375 1 Pd Pd5 1 0.0000 0.0000 0.5000 1 Pt Pt6 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005059884
CdCuPtO4
data_[Cd4Cu4Pt4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Cu 1.9000 1.3500 0.8200 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [5.8570] _cell_length_b [6.3076] _cell_length_c [9.7078] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [CdCuPtO4] _chemical_formula_sum '[Cd4 Cu4 Pt4 O16]' _cell_volume [358.6383] _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 [ Cd Cd0 4 0.0000 0.2500 0.8364 1 Cu Cu1 4 0.2500 0.2500 0.2500 1 Pt Pt2 4 0.0000 0.0000 0.5000 1 O O3 8 0.0000 0.0425 0.2912 1 O O4 8 0.2229 0.2500 0.5082 1 ]
ALEX_SCAN
agm002441802
RbCaHg3
data_[Rb1Ca1Hg3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ca 1.0000 1.8000 1.1400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.8358] _cell_length_b [5.8358] _cell_length_c [5.8358] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [RbCaHg3] _chemical_formula_sum '[Rb1 Ca1 Hg3]' _cell_volume [198.7509] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.5000 0.5000 0.5000 1 Ca Ca1 1 0.0000 0.0000 0.0000 1 Hg Hg2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001228384
Ti2PtRh
data_[Ti2Pt1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0458] _cell_length_b [4.0458] _cell_length_c [3.7266] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ti2PtRh] _chemical_formula_sum '[Ti2 Pt1 Rh1]' _cell_volume [60.9986] _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 2 0.0000 0.5000 0.0000 1 Rh Rh1 1 0.0000 0.0000 0.5000 1 Pt Pt2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003989705
SrBeTc2
data_[Sr2Be2Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Be 1.5700 1.0500 0.5900 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.2455] _cell_length_b [5.2549] _cell_length_c [6.6279] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [SrBeTc2] _chemical_formula_sum '[Sr2 Be2 Tc4]' _cell_volume [147.8661] _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 0.2519 1 Be Be1 2 0.0000 0.5000 0.4372 1 Tc Tc2 2 0.0000 0.0000 0.7519 1 Tc Tc3 2 0.0000 0.5000 0.0590 1 ]
MP
mp-1069815
In3Pt2
data_[In3Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.6288] _cell_length_b [4.6288] _cell_length_c [5.6219] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [In3Pt2] _chemical_formula_sum '[In3 Pt2]' _cell_volume [104.3146] _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 [ In In0 2 0.3333 0.6667 0.6486 1 In In1 1 0.0000 0.0000 0.0000 1 Pt Pt2 2 0.3333 0.6667 0.1592 1 ]
QE_TB
JQE-190188
CaBeCd
data_[Ca1Be1Cd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Be 1.5700 1.0500 0.5900 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [6.3501] _cell_length_b [4.7626] _cell_length_c [6.3501] _cell_angle_alpha [90.0000] _cell_angle_beta [120.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [CaBeCd] _chemical_formula_sum '[Ca1 Be1 Cd1]' _cell_volume [166.3180] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.2600 1 Be Be1 1 0.2600 0.0000 0.0000 1 Cd Cd2 1 0.7400 0.0000 0.7400 1 ]
ALEX_PBE
agm003646507
Li4Mg5Sc
data_[Li4Mg5Sc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4475] _cell_length_b [3.4475] _cell_length_c [17.4947] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Li4Mg5Sc] _chemical_formula_sum '[Li4 Mg5 Sc1]' _cell_volume [207.9350] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.2093 1 Li Li1 2 0.0000 0.0000 0.4033 1 Mg Mg2 2 0.5000 0.5000 0.1151 1 Mg Mg3 2 0.5000 0.5000 0.3076 1 Mg Mg4 1 0.5000 0.5000 0.5000 1 Sc Sc5 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003980973
LaOsW2
data_[La2Os2W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Os 2.2000 1.3000 0.6730 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.0622] _cell_length_b [5.1725] _cell_length_c [9.6852] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [LaOsW2] _chemical_formula_sum '[La2 Os2 W4]' _cell_volume [153.4080] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.5032 1 Os Os1 2 0.0000 0.0000 0.2783 1 W W2 2 0.0000 0.0000 0.7218 1 W W3 2 0.0000 0.5000 0.9968 1 ]
ALEX_PBE
agm003630387
ThZrCo2
data_[Th2Zr2Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Zr 1.3300 1.5500 0.8600 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.1066] _cell_length_b [3.5656] _cell_length_c [10.0470] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [ThZrCo2] _chemical_formula_sum '[Th2 Zr2 Co4]' _cell_volume [147.1110] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 2 0.5000 0.0000 0.9795 1 Zr Zr1 2 0.0000 0.0000 0.2571 1 Co Co2 2 0.0000 0.0000 0.5399 1 Co Co3 2 0.5000 0.0000 0.7106 1 ]
ALEX_PBE
agm006132455
Th4UN5
data_[Th8U2N10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 U 1.3800 1.7500 0.9913 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [8.0577] _cell_length_b [8.0577] _cell_length_c [5.1335] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Th4UN5] _chemical_formula_sum '[Th8 U2 N10]' _cell_volume [333.3030] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 8 0.0979 0.2992 0.5000 1 U U1 2 0.0000 0.0000 0.0000 1 N N2 8 0.0968 0.2805 0.0000 1 N N3 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005977688
CaNd3Hg5
data_[Ca2Nd6Hg10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Nd 1.1400 1.8500 1.2765 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [9.3041] _cell_length_b [9.3041] _cell_length_c [6.6573] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [CaNd3Hg5] _chemical_formula_sum '[Ca2 Nd6 Hg10]' _cell_volume [499.0835] _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 Nd Nd1 6 0.0000 0.3654 0.2500 1 Hg Hg2 6 0.0000 0.3011 0.7500 1 Hg Hg3 4 0.3333 0.6667 0.5000 1 ]
ALEX_PBE
agm003676914
Ac6Te5As
data_[Ac12Te10As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Te 2.1000 1.4000 1.2933 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.1529] _cell_length_b [14.1182] _cell_length_c [8.1441] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4296] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac6Te5As] _chemical_formula_sum '[Ac12 Te10 As2]' _cell_volume [884.0341] _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 8 0.2359 0.1577 0.2357 1 Ac Ac1 4 0.2341 0.0000 0.7582 1 Te Te2 4 0.0000 0.1735 0.5000 1 Te Te3 4 0.0000 0.3347 0.0000 1 Te Te4 2 0.0000 0.5000 0.5000 1 As As5 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001397773
MgNbCoRh
data_[Mg4Nb4Co4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Nb 1.6000 1.4500 0.8200 Co 1.8800 1.3500 0.7683 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2010] _cell_length_b [6.2010] _cell_length_c [6.2010] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgNbCoRh] _chemical_formula_sum '[Mg4 Nb4 Co4 Rh4]' _cell_volume [238.4380] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.2500 0.2500 0.7500 1 Nb Nb1 4 0.2500 0.2500 0.2500 1 Co Co2 4 0.0000 0.0000 0.5000 1 Rh Rh3 4 0.0000 0.0000 0.0000 1 ]
OQMD
545215
Sr2NpPa
data_[Sr8Np4Pa4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Np 1.3600 1.7500 1.0000 Pa 1.5000 1.8000 1.0400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.4246] _cell_length_b [8.4246] _cell_length_c [8.4246] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Sr2NpPa] _chemical_formula_sum '[Sr8 Np4 Pa4]' _cell_volume [597.9253] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 8 0.2500 0.2500 0.2500 1 Np Np1 4 0.0000 0.0000 0.5000 1 Pa Pa2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005025570
MnTlBiSe3
data_[Mn2Tl2Bi2Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Tl 1.6200 1.9000 1.3325 Bi 2.0200 1.6000 1.0350 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [9.1132] _cell_length_b [4.2900] _cell_length_c [9.7176] _cell_angle_alpha [90.0000] _cell_angle_beta [103.5163] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [MnTlBiSe3] _chemical_formula_sum '[Mn2 Tl2 Bi2 Se6]' _cell_volume [369.3909] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.4137 0.2500 0.3944 1 Tl Tl1 2 0.3121 0.2500 0.7751 1 Bi Bi2 2 0.1630 0.7500 0.1370 1 Se Se3 2 0.0603 0.7500 0.8396 1 Se Se4 2 0.3003 0.7500 0.4761 1 Se Se5 2 0.3865 0.2500 0.1311 1 ]
OQMD
1240636
AcNb2
data_[Ac8Nb16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Nb 1.6000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [12.5796] _cell_length_b [12.5796] _cell_length_c [12.5796] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [AcNb2] _chemical_formula_sum '[Ac8 Nb16]' _cell_volume [1990.6683] _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 [ Ac Ac0 8 0.0000 0.0000 0.5000 1 Nb Nb1 16 0.1250 0.1250 0.6250 1 ]
ALEX_PBE
agm003892080
ZrNi2Mo
data_[Zr2Ni4Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ni 1.9100 1.3500 0.7400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.6392] _cell_length_b [2.7520] _cell_length_c [4.6585] _cell_angle_alpha [90.0000] _cell_angle_beta [107.5660] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [ZrNi2Mo] _chemical_formula_sum '[Zr2 Ni4 Mo2]' _cell_volume [117.8147] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.0136 0.5000 0.5557 1 Ni Ni1 2 0.2736 0.0000 0.7206 1 Ni Ni2 2 0.4806 0.5000 0.0400 1 Mo Mo3 2 0.2322 0.5000 0.1837 1 ]
OQMD
1228743
GdCd
data_[Gd1Cd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.4702] _cell_length_b [3.4702] _cell_length_c [5.2069] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [GdCd] _chemical_formula_sum '[Gd1 Cd1]' _cell_volume [54.3029] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 1 0.3333 0.6667 0.0000 1 Cd Cd1 1 0.6667 0.3333 0.5000 1 ]
ALEX_PBE
agm005769258
Np2Ga12Ru
data_[Np4Ga24Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Ga 1.8100 1.3000 0.7600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/nbm] _cell_length_a [5.9994] _cell_length_b [5.9994] _cell_length_c [15.7488] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [125] _chemical_formula_structural [Np2Ga12Ru] _chemical_formula_sum '[Np4 Ga24 Ru2]' _cell_volume [566.8366] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Np Np0 4 0.0000 0.5000 0.2405 1 Ga Ga1 8 0.1692 0.3308 0.4302 1 Ga Ga2 8 0.2499 0.2501 0.9112 1 Ga Ga3 4 0.0000 0.0000 0.1921 1 Ga Ga4 4 0.0000 0.0000 0.3448 1 Ru Ru5 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002099318
CrBAu
data_[Cr3B3Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 B 2.0400 0.8500 0.4100 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.9425] _cell_length_b [2.9425] _cell_length_c [14.9765] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [CrBAu] _chemical_formula_sum '[Cr3 B3 Au3]' _cell_volume [112.2976] _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 [ Cr Cr0 3 0.0000 0.0000 0.2155 1 B B1 3 0.0000 0.0000 0.6229 1 Au Au2 3 0.0000 0.0000 0.4018 1 ]
ALEX_PBE
agm003588587
Ac8CoPb3
data_[Ac16Co2Pb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Co 1.8800 1.3500 0.7683 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [7.8586] _cell_length_b [7.8586] _cell_length_c [15.7649] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ac8CoPb3] _chemical_formula_sum '[Ac16 Co2 Pb6]' _cell_volume [973.6094] _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 16 0.2343 0.2343 0.8838 1 Co Co1 2 0.0000 0.0000 0.0000 1 Pb Pb2 4 0.0000 0.5000 0.2500 1 Pb Pb3 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001344552
GdCuBiPd
data_[Gd4Cu4Bi4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Cu 1.9000 1.3500 0.8200 Bi 2.0200 1.6000 1.0350 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9390] _cell_length_b [6.9390] _cell_length_c [6.9390] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [GdCuBiPd] _chemical_formula_sum '[Gd4 Cu4 Bi4 Pd4]' _cell_volume [334.1156] _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 0.0000 0.0000 0.5000 1 Cu Cu1 4 0.2500 0.2500 0.2500 1 Bi Bi2 4 0.0000 0.0000 0.0000 1 Pd Pd3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm004416547
BeCrP2
data_[Be2Cr2P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.4672] _cell_length_b [2.8620] _cell_length_c [4.4096] _cell_angle_alpha [90.0000] _cell_angle_beta [95.1632] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [BeCrP2] _chemical_formula_sum '[Be2 Cr2 P4]' _cell_volume [93.8571] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.0000 0.0000 0.5000 1 Cr Cr1 2 0.0000 0.5000 0.0000 1 P P2 4 0.2256 0.0000 0.2225 1 ]
ALEX_PBE
agm003695321
Nd6SmDy6
data_[Nd6Sm1Dy6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [6.7423] _cell_length_b [6.7423] _cell_length_c [11.4643] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Nd6SmDy6] _chemical_formula_sum '[Nd6 Sm1 Dy6]' _cell_volume [451.3250] _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 [ Nd Nd0 2 0.0000 0.0000 0.3472 1 Nd Nd1 2 0.3333 0.6667 0.0000 1 Nd Nd2 2 0.3333 0.6667 0.5000 1 Sm Sm3 1 0.0000 0.0000 0.0000 1 Dy Dy4 6 0.0000 0.5000 0.2479 1 ]
ALEX_PBE
agm001264645
AcBC
data_[Ac1B1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 B 2.0400 0.8500 0.4100 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.2009] _cell_length_b [3.2009] _cell_length_c [4.6294] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [AcBC] _chemical_formula_sum '[Ac1 B1 C1]' _cell_volume [41.0780] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 1 0.6667 0.3333 0.0000 1 B B1 1 0.3333 0.6667 0.5000 1 C C2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004525548
Pr2CuNi4Sn3
data_[Pr2Cu1Ni4Sn3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.4216] _cell_length_b [4.4216] _cell_length_c [9.9412] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Pr2CuNi4Sn3] _chemical_formula_sum '[Pr2 Cu1 Ni4 Sn3]' _cell_volume [194.3550] _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 2 0.0000 0.5000 0.2514 1 Cu Cu1 1 0.0000 0.0000 0.5000 1 Ni Ni2 2 0.0000 0.5000 0.6202 1 Ni Ni3 1 0.0000 0.0000 0.0000 1 Ni Ni4 1 0.5000 0.5000 0.0000 1 Sn Sn5 2 0.0000 0.5000 0.8719 1 Sn Sn6 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm002957229
Mo(AsPd)2
data_[Mo2As4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 As 2.1800 1.1500 0.6600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.8640] _cell_length_b [6.8640] _cell_length_c [3.4553] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Mo(AsPd)2] _chemical_formula_sum '[Mo2 As4 Pd4]' _cell_volume [162.7924] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mo Mo0 2 0.0000 0.0000 0.0000 1 As As1 4 0.1572 0.3428 0.0000 1 Pd Pd2 4 0.1474 0.6474 0.5000 1 ]
ALEX_PBE
agm005081900
PuSbPbO6
data_[Pu2Sb2Pb2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Sb 2.0500 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.6196] _cell_length_b [5.6196] _cell_length_c [10.6065] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [PuSbPbO6] _chemical_formula_sum '[Pu2 Sb2 Pb2 O12]' _cell_volume [290.0770] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 2 0.3333 0.6667 0.7500 1 Sb Sb1 2 0.3333 0.6667 0.2500 1 Pb Pb2 2 0.0000 0.0000 0.0000 1 O O3 12 0.0163 0.3792 0.1451 1 ]
ALEX_PBE
agm001980528
NaCuAg2
data_[Na3Cu3Ag6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cu 1.9000 1.3500 0.8200 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.9486] _cell_length_b [2.9486] _cell_length_c [28.5637] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NaCuAg2] _chemical_formula_sum '[Na3 Cu3 Ag6]' _cell_volume [215.0642] _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 0.5000 1 Cu Cu1 3 0.0000 0.0000 0.0000 1 Ag Ag2 6 0.0000 0.0000 0.2589 1 ]
ALEX_PBE
agm003995296
Hg2RuCl
data_[Hg4Ru2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Ru 2.2000 1.3000 0.6610 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.0441] _cell_length_b [4.6578] _cell_length_c [13.5656] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Hg2RuCl] _chemical_formula_sum '[Hg4 Ru2 Cl2]' _cell_volume [192.3464] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 2 0.0000 0.0000 0.2605 1 Hg Hg1 2 0.5000 0.0000 0.9239 1 Ru Ru2 2 0.5000 0.0000 0.7199 1 Cl Cl3 2 0.0000 0.0000 0.5878 1 ]
ALEX_PBE
agm006001024
Au(ClF4)2
data_[Au2Cl4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Au 2.5400 1.3500 1.0700 Cl 3.1600 1.0000 0.7800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.0485] _cell_length_b [6.4403] _cell_length_c [6.1584] _cell_angle_alpha [90.0000] _cell_angle_beta [102.1171] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Au(ClF4)2] _chemical_formula_sum '[Au2 Cl4 F16]' _cell_volume [428.4433] _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 [ Au Au0 2 0.0000 0.0000 0.0000 1 Cl Cl1 4 0.2398 0.5000 0.5172 1 F F2 8 0.1081 0.2095 0.1666 1 F F3 4 0.1287 0.5000 0.6742 1 F F4 4 0.1430 0.0000 0.6323 1 ]
ALEX_PBE
agm004783257
LaNd2RhN4
data_[La4Nd8Rh4N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 Rh 2.2800 1.3500 0.7450 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.5400] _cell_length_b [12.1361] _cell_length_c [11.9602] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [LaNd2RhN4] _chemical_formula_sum '[La4 Nd8 Rh4 N16]' _cell_volume [513.8324] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.3906 0.7500 1 Nd Nd1 8 0.0000 0.1305 0.5459 1 Rh Rh2 4 0.0000 0.3468 0.2500 1 N N3 8 0.0000 0.2252 0.1330 1 N N4 4 0.0000 0.0572 0.7500 1 N N5 4 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005989595
Pu2Zn5Ge
data_[Pu8Zn20Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Zn 1.6500 1.3500 0.8800 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.3963] _cell_length_b [15.8055] _cell_length_c [8.8417] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Pu2Zn5Ge] _chemical_formula_sum '[Pu8 Zn20 Ge4]' _cell_volume [614.3691] _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 [ Pu Pu0 4 0.0000 0.0000 0.0000 1 Pu Pu1 4 0.0000 0.1972 0.7500 1 Zn Zn2 8 0.0000 0.1878 0.1082 1 Zn Zn3 8 0.0000 0.3480 0.0210 1 Zn Zn4 4 0.0000 0.3986 0.7500 1 Ge Ge5 4 0.0000 0.4448 0.2500 1 ]
ALEX_PBE
agm004634361
Tb3Ce(Y3Ho)2
data_[Tb6Ce2Y12Ho4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ce 1.1200 1.8500 1.0800 Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.1728] _cell_length_b [10.6850] _cell_length_c [11.7993] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0184] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb3Ce(Y3Ho)2] _chemical_formula_sum '[Tb6 Ce2 Y12 Ho4]' _cell_volume [766.3779] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.1675 0.5000 1 Tb Tb1 2 0.0000 0.5000 0.5000 1 Ce Ce2 2 0.0000 0.0000 0.0000 1 Y Y3 8 0.2491 0.1658 0.2491 1 Y Y4 4 0.2484 0.0000 0.7508 1 Ho Ho5 4 0.0000 0.3334 0.0000 1 ]
ALEX_PBE
agm003099977
MgMoPt
data_[Mg2Mo2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Mo 2.1600 1.4500 0.7750 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P222_1] _cell_length_a [2.8006] _cell_length_b [7.3402] _cell_length_c [4.8303] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [17] _chemical_formula_structural [MgMoPt] _chemical_formula_sum '[Mg2 Mo2 Pt2]' _cell_volume [99.2952] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.5000 0.1305 0.2500 1 Mo Mo1 2 0.3876 0.5000 0.0000 1 Pt Pt2 2 0.0000 0.1988 0.7500 1 ]
ALEX_PBE
agm002763436
ReSiF2
data_[Re3Si3F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Si 1.9000 1.1000 0.5400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.6942] _cell_length_b [2.6942] _cell_length_c [24.3892] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ReSiF2] _chemical_formula_sum '[Re3 Si3 F6]' _cell_volume [153.3180] _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 [ Si Si0 3 -0.0000 -0.0000 0.5000 1 Re Re1 3 0.0000 0.0000 0.0000 1 F F2 6 0.0000 0.0000 0.0823 1 ]
ALEX_SCAN
agm001505025
TcMoOF2
data_[Tc1Mo1O1F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3734] _cell_length_b [4.3734] _cell_length_c [3.5483] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TcMoOF2] _chemical_formula_sum '[Tc1 Mo1 O1 F2]' _cell_volume [67.8685] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 1 0.5000 0.5000 0.5000 1 Mo Mo1 1 0.0000 0.0000 0.5000 1 O O2 1 0.5000 0.5000 0.0000 1 F F3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001600793
Mn2HgSbOs
data_[Mn2Hg1Sb1Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Hg 2.0000 1.5000 1.2450 Sb 2.0500 1.4500 0.8300 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7278] _cell_length_b [4.7278] _cell_length_c [5.0090] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Mn2HgSbOs] _chemical_formula_sum '[Mn2 Hg1 Sb1 Os1]' _cell_volume [111.9594] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.0000 0.5000 0.0000 1 Hg Hg1 1 0.0000 0.0000 0.0000 1 Sb Sb2 1 0.5000 0.5000 0.5000 1 Os Os3 1 0.0000 0.0000 0.5000 1 ]