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8.78k
ALEX_PBE
agm002498890
LaInOs3
data_[La1In1Os3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 In 1.7800 1.5500 0.9400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.8895] _cell_length_b [4.8895] _cell_length_c [4.8895] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LaInOs3] _chemical_formula_sum '[La1 In1 Os3]' _cell_volume [116.8948] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.5000 1 In In1 1 0.0000 0.0000 0.0000 1 Os Os2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002007504
Sm2TaCl
data_[Sm6Ta3Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ta 1.5000 1.4500 0.8200 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.2509] _cell_length_b [3.2509] _cell_length_c [32.1275] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sm2TaCl] _chemical_formula_sum '[Sm6 Ta3 Cl3]' _cell_volume [294.0389] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 6 0.0000 0.0000 0.0944 1 Ta Ta1 3 0.0000 0.0000 0.0000 1 Cl Cl2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm001438139
Zr2TlIrPb
data_[Zr2Tl1Ir1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Tl 1.6200 1.9000 1.3325 Ir 2.2000 1.3500 0.7650 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1558] _cell_length_b [5.1558] _cell_length_c [5.1402] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Zr2TlIrPb] _chemical_formula_sum '[Zr2 Tl1 Ir1 Pb1]' _cell_volume [136.6363] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.0000 0.5000 0.0000 1 Tl Tl1 1 0.5000 0.5000 0.5000 1 Ir Ir2 1 0.0000 0.0000 0.0000 1 Pb Pb3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004033108
CaW2Au
data_[Ca1W2Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 W 2.3600 1.3500 0.7667 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.7854] _cell_length_b [2.7854] _cell_length_c [9.5098] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CaW2Au] _chemical_formula_sum '[Ca1 W2 Au1]' _cell_volume [73.7829] _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 0.7436 1 W W1 1 0.0000 0.0000 0.2551 1 W W2 1 0.5000 0.5000 0.0194 1 Au Au3 1 0.5000 0.5000 0.4819 1 ]
OQMD
436307
Tm2LuRu
data_[Tm8Lu4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Lu 1.2700 1.7500 1.0010 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1501] _cell_length_b [7.1501] _cell_length_c [7.1501] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Tm2LuRu] _chemical_formula_sum '[Tm8 Lu4 Ru4]' _cell_volume [365.5378] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 8 0.2500 0.2500 0.2500 1 Lu Lu1 4 0.0000 0.0000 0.5000 1 Ru Ru2 4 0.0000 0.0000 0.0000 1 ]
OQMD
1461425
AcCuB4
data_[Ac1Cu1B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Cu 1.9000 1.3500 0.8200 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [3.2905] _cell_length_b [3.2905] _cell_length_c [7.1468] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [AcCuB4] _chemical_formula_sum '[Ac1 Cu1 B4]' _cell_volume [67.0124] _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 0.0000 0.0000 0.0000 1 Cu Cu1 1 0.0000 0.0000 0.5000 1 B B2 4 0.3333 0.6667 0.3096 1 ]
ALEX_PBE
agm006008799
Pr4SnHg2
data_[Pr12Sn3Hg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.4091] _cell_length_b [5.4091] _cell_length_c [26.3660] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pr4SnHg2] _chemical_formula_sum '[Pr12 Sn3 Hg6]' _cell_volume [668.0849] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 6 0.0000 0.0000 0.1273 1 Pr Pr1 6 0.0000 0.0000 0.3797 1 Sn Sn2 3 0.0000 0.0000 0.0000 1 Hg Hg3 6 0.0000 0.0000 0.2480 1 ]
ALEX_PBE
agm001599832
CrIn2BrO
data_[Cr1In2Br1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 In 1.7800 1.5500 0.9400 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.8122] _cell_length_b [5.8122] _cell_length_c [3.7110] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CrIn2BrO] _chemical_formula_sum '[Cr1 In2 Br1 O1]' _cell_volume [125.3633] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.0000 0.0000 0.0000 1 In In1 2 0.0000 0.5000 0.0000 1 Br Br2 1 0.5000 0.5000 0.5000 1 O O3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003983271
LaPOs2
data_[La2P2Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 P 2.1900 1.0000 0.5500 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.8784] _cell_length_b [3.0628] _cell_length_c [5.4973] _cell_angle_alpha [90.0000] _cell_angle_beta [111.4741] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [LaPOs2] _chemical_formula_sum '[La2 P2 Os4]' _cell_volume [154.7777] _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 0.2455 0.5000 0.2669 1 P P1 2 0.0401 0.5000 0.5951 1 Os Os2 2 0.2439 0.0000 0.7835 1 Os Os3 2 0.4705 0.5000 0.8545 1 ]
ALEX_PBE
agm001268745
RbHgSb
data_[Rb1Hg1Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Hg 2.0000 1.5000 1.2450 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.9077] _cell_length_b [4.9077] _cell_length_c [5.6370] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [RbHgSb] _chemical_formula_sum '[Rb1 Hg1 Sb1]' _cell_volume [117.5800] _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 0.3333 0.6667 0.0000 1 Hg Hg1 1 0.6667 0.3333 0.5000 1 Sb Sb2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002960176
Be2AlV2
data_[Be4Al2V4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Al 1.6100 1.2500 0.6750 V 1.6300 1.3500 0.7775 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [5.9629] _cell_length_b [5.9629] _cell_length_c [3.2584] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Be2AlV2] _chemical_formula_sum '[Be4 Al2 V4]' _cell_volume [115.8589] _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 4 0.1196 0.3804 0.0000 1 Al Al1 2 0.0000 0.0000 0.0000 1 V V2 4 0.1738 0.6738 0.5000 1 ]
ALEX_PBE
agm005830326
Tb2YC2
data_[Tb8Y4C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.5755] _cell_length_b [5.1378] _cell_length_c [7.3539] _cell_angle_alpha [90.0000] _cell_angle_beta [109.9263] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb2YC2] _chemical_formula_sum '[Tb8 Y4 C8]' _cell_volume [411.1754] _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 0.0069 0.0000 0.7290 1 Tb Tb1 4 0.1627 0.5000 0.5685 1 Y Y2 4 0.1552 0.5000 0.0955 1 C C3 4 0.0015 0.5000 0.7622 1 C C4 4 0.1672 0.0000 0.5885 1 ]
ALEX_PBE
agm003338264
Nd3(MnSi2)2
data_[Nd6Mn4Si8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Mn 1.5500 1.4000 0.6483 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.3280] _cell_length_b [4.0950] _cell_length_c [8.2295] _cell_angle_alpha [90.0000] _cell_angle_beta [108.3605] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd3(MnSi2)2] _chemical_formula_sum '[Nd6 Mn4 Si8]' _cell_volume [362.3185] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.1146 0.5000 0.1914 1 Nd Nd1 2 0.0000 0.0000 0.5000 1 Mn Mn2 4 0.1996 0.5000 0.8707 1 Si Si3 4 0.1034 0.0000 0.8989 1 Si Si4 4 0.2188 0.5000 0.5744 1 ]
ALEX_PBE
agm003610921
NaHCl
data_[Na2H2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 H 2.2000 0.2500 0.0000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.8709] _cell_length_b [4.8709] _cell_length_c [5.6450] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [NaHCl] _chemical_formula_sum '[Na2 H2 Cl2]' _cell_volume [115.9878] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.3333 0.6667 0.2500 1 H H1 2 0.0000 0.0000 0.2500 1 Cl Cl2 2 0.3333 0.6667 0.7500 1 ]
ALEX_PBE
agm004063452
PAuCl2
data_[P4Au4Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Au 2.5400 1.3500 1.0700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6732] _cell_length_b [6.6732] _cell_length_c [6.6732] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PAuCl2] _chemical_formula_sum '[P4 Au4 Cl8]' _cell_volume [297.1724] _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 [ P P0 4 0.0000 0.0000 0.5000 1 Au Au1 4 0.2500 0.2500 0.2500 1 Cl Cl2 4 0.0000 0.0000 0.0000 1 Cl Cl3 4 0.2500 0.2500 0.7500 1 ]
MP
mp-756399
Li4Mn3Nb2Cr3O16
data_[Li8Mn6Nb4Cr6O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 Nb 1.6000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.4535] _cell_length_b [5.9281] _cell_length_c [9.7697] _cell_angle_alpha [90.0000] _cell_angle_beta [92.4798] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Li4Mn3Nb2Cr3O16] _chemical_formula_sum '[Li8 Mn6 Nb4 Cr6 O32]' _cell_volume [604.8567] _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 0.0022 0.0000 0.0094 1 Li Li1 2 0.1675 0.5000 0.5995 1 Li Li2 2 0.3391 0.0000 0.0943 1 Li Li3 2 0.4975 0.5000 0.5094 1 Mn Mn4 4 0.0843 0.2541 0.2850 1 Mn Mn5 2 0.1691 0.0000 0.7871 1 Nb Nb6 2 0.1795 0.5000 0.0067 1 Nb Nb7 2 0.3328 0.0000 0.5110 1 Cr Cr8 4 0.4153 0.2454 0.7845 1 Cr Cr9 2 0.3296 0.5000 0.2849 1 O O10 4 0.0805 0.2546 0.9118 1 O O11 4 0.2496 0.2809 0.1503 1 O O12 4 0.2603 0.2250 0.6557 1 O O13 4 0.4057 0.2513 0.4115 1 O O14 2 0.0033 0.0000 0.6953 1 O O15 2 0.0223 0.5000 0.1613 1 O O16 2 0.1595 0.0000 0.4063 1 O O17 2 0.1669 0.5000 0.3854 1 O O18 2 0.3307 0.0000 0.8867 1 O O19 2 0.3356 0.5000 0.8993 1 O O20 2 0.4800 0.0000 0.6612 1 O O21 2 0.4974 0.5000 0.1962 1 ]
ALEX_PBE
agm003688971
Tb6Y12Th
data_[Tb18Y36Th3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [11.9446] _cell_length_b [11.9446] _cell_length_c [15.2390] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Tb6Y12Th] _chemical_formula_sum '[Tb18 Y36 Th3]' _cell_volume [1882.9155] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 18 0.0128 0.5884 0.6790 1 Y Y1 18 0.0164 0.1791 0.1888 1 Y Y2 18 0.0437 0.1906 0.4143 1 Th Th3 3 0.0000 0.0000 0.0000 1 ]
OQMD
1108658
MgAu(SeO3)2
data_[Mg2Au2Se4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.0724] _cell_length_b [5.4478] _cell_length_c [6.6047] _cell_angle_alpha [90.0000] _cell_angle_beta [94.0823] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [MgAu(SeO3)2] _chemical_formula_sum '[Mg2 Au2 Se4 O12]' _cell_volume [289.7132] _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 0.5000 1 Au Au1 2 0.0000 0.0000 0.0000 1 Se Se2 4 0.1485 0.5000 0.2310 1 O O3 8 0.0064 0.2549 0.2520 1 O O4 4 0.2491 0.0000 0.5419 1 ]
ALEX_PBE
agm001988494
NdBiP2
data_[Nd3Bi3P6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Bi 2.0200 1.6000 1.0350 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.3408] _cell_length_b [4.3408] _cell_length_c [24.1330] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NdBiP2] _chemical_formula_sum '[Nd3 Bi3 P6]' _cell_volume [393.8101] _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 0.5000 1 Bi Bi1 3 0.0000 0.0000 0.0000 1 P P2 6 0.0000 0.0000 0.8924 1 ]
OQMD
1122791
ZnSiSn2
data_[Zn4Si4Sn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0860] _cell_length_b [7.0860] _cell_length_c [7.0860] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZnSiSn2] _chemical_formula_sum '[Zn4 Si4 Sn8]' _cell_volume [355.8044] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.2500 0.2500 0.7500 1 Si Si1 4 0.0000 0.0000 0.5000 1 Sn Sn2 4 0.0000 0.0000 0.0000 1 Sn Sn3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm002724580
Te2PPd
data_[Te8P4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9342] _cell_length_b [6.9342] _cell_length_c [6.9342] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Te2PPd] _chemical_formula_sum '[Te8 P4 Pd4]' _cell_volume [333.4177] _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 [ Te Te0 8 0.2500 0.2500 0.2500 1 P P1 4 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004742091
Pr2Dy2ErTm
data_[Pr4Dy4Er2Tm2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [7.0230] _cell_length_b [5.6524] _cell_length_c [9.8092] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [Pr2Dy2ErTm] _chemical_formula_sum '[Pr4 Dy4 Er2 Tm2]' _cell_volume [389.3920] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.5000 0.0000 1 Pr Pr1 2 0.2500 0.0000 0.8212 1 Dy Dy2 2 0.2500 0.0000 0.1645 1 Dy Dy3 2 0.2500 0.5000 0.6662 1 Er Er4 2 0.2500 0.5000 0.3416 1 Tm Tm5 2 0.0000 0.0000 0.5000 1 ]
MP
mp-674502
Co5(Bi2O5)4
data_[Co5Bi8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8.2539] _cell_length_b [8.5733] _cell_length_c [8.7890] _cell_angle_alpha [112.0327] _cell_angle_beta [107.5540] _cell_angle_gamma [106.4948] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Co5(Bi2O5)4] _chemical_formula_sum '[Co5 Bi8 O20]' _cell_volume [491.0736] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.1623 0.6665 0.8852 1 Co Co1 1 0.4892 0.8151 0.7213 1 Co Co2 1 0.5923 0.2679 0.3706 1 Co Co3 1 0.7987 0.2941 0.0983 1 Co Co4 1 0.9748 0.9783 0.9867 1 Bi Bi5 1 0.1608 0.8463 0.2875 1 Bi Bi6 1 0.1763 0.3470 0.4986 1 Bi Bi7 1 0.3270 0.1265 0.8250 1 Bi Bi8 1 0.3558 0.4888 0.2188 1 Bi Bi9 1 0.6377 0.8673 0.1434 1 Bi Bi10 1 0.6672 0.5159 0.8433 1 Bi Bi11 1 0.8314 0.1732 0.6761 1 Bi Bi12 1 0.8784 0.7007 0.5013 1 O O13 1 0.0177 0.0065 0.6200 1 O O14 1 0.0866 0.4014 0.7579 1 O O15 1 0.1329 0.8702 0.8746 1 O O16 1 0.3283 0.9021 0.6213 1 O O17 1 0.3334 0.6508 0.7762 1 O O18 1 0.3474 0.6020 0.4753 1 O O19 1 0.3509 0.7599 0.1318 1 O O20 1 0.3633 0.2788 0.6566 1 O O21 1 0.3739 0.2883 0.3209 1 O O22 1 0.5875 0.0106 0.9662 1 O O23 1 0.6412 0.7240 0.3442 1 O O24 1 0.6432 0.3404 0.2145 1 O O25 1 0.6604 0.2775 0.8735 1 O O26 1 0.7129 0.8016 0.7712 1 O O27 1 0.7170 0.3800 0.6216 1 O O28 1 0.7351 0.1313 0.3827 1 O O29 1 0.9435 0.6138 0.2665 1 O O30 1 0.9879 0.2396 0.0649 1 O O31 1 0.9906 0.9912 0.2211 1 O O32 1 0.9946 0.6423 0.9828 1 ]
ALEX_PBE
agm003862845
Tl2TeRu
data_[Tl6Te3Ru3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Te 2.1000 1.4000 1.2933 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3588] _cell_length_b [3.3588] _cell_length_c [29.9990] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tl2TeRu] _chemical_formula_sum '[Tl6 Te3 Ru3]' _cell_volume [293.0912] _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 [ Tl Tl0 6 0.0000 0.0000 0.2654 1 Te Te1 3 0.0000 0.0000 0.5000 1 Ru Ru2 3 -0.0000 -0.0000 0.0000 1 ]
ALEX_PBE
agm006098107
Er5P4S
data_[Er10P8S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [8.8319] _cell_length_b [8.8319] _cell_length_c [5.5839] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Er5P4S] _chemical_formula_sum '[Er10 P8 S2]' _cell_volume [435.5582] _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 [ Er Er0 8 0.1015 0.3037 0.0000 1 Er Er1 2 0.0000 0.0000 0.5000 1 P P2 8 0.1006 0.2985 0.5000 1 S S3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001291431
DyTiOsRu
data_[Dy4Ti4Os4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ti 1.5400 1.4000 0.8517 Os 2.2000 1.3000 0.6730 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4855] _cell_length_b [6.4855] _cell_length_c [6.4855] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [DyTiOsRu] _chemical_formula_sum '[Dy4 Ti4 Os4 Ru4]' _cell_volume [272.7971] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.2500 0.2500 0.7500 1 Ti Ti1 4 0.2500 0.2500 0.2500 1 Os Os2 4 0.0000 0.0000 0.0000 1 Ru Ru3 4 0.0000 0.0000 0.5000 1 ]
OQMD
401793
Ac2RePd
data_[Ac8Re4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Re 1.9000 1.3500 0.7125 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4597] _cell_length_b [7.4597] _cell_length_c [7.4597] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ac2RePd] _chemical_formula_sum '[Ac8 Re4 Pd4]' _cell_volume [415.1135] _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 Re Re1 4 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004881038
BaPu(FeO4)2
data_[Ba1Pu1Fe2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pu 1.2800 1.7500 0.9675 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [5.5071] _cell_length_b [5.5071] _cell_length_c [7.6654] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [BaPu(FeO4)2] _chemical_formula_sum '[Ba1 Pu1 Fe2 O8]' _cell_volume [201.3304] _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 Pu Pu1 1 0.0000 0.0000 0.5000 1 Fe Fe2 2 0.3333 0.6667 0.7348 1 O O3 6 0.0490 0.3104 0.6616 1 O O4 2 0.3333 0.6667 0.9617 1 ]
ALEX_PBE
agm004084720
TaTcTe
data_[Ta1Tc1Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Tc 1.9000 1.3500 0.7417 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.2806] _cell_length_b [3.2806] _cell_length_c [6.4685] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [TaTcTe] _chemical_formula_sum '[Ta1 Tc1 Te1]' _cell_volume [60.2895] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.0000 0.0000 0.0339 1 Tc Tc1 1 0.6667 0.3333 0.2959 1 Te Te2 1 0.3333 0.6667 0.6702 1 ]
ALEX_PBE
agm004543003
Pr2Ho2Sb2C
data_[Pr4Ho4Sb4C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ho 1.2300 1.7500 1.0410 Sb 2.0500 1.4500 0.8300 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.7808] _cell_length_b [4.7808] _cell_length_c [16.4647] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Pr2Ho2Sb2C] _chemical_formula_sum '[Pr4 Ho4 Sb4 C2]' _cell_volume [376.3146] _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 0.0000 0.0000 0.1639 1 Ho Ho1 4 0.0000 0.5000 0.0000 1 Sb Sb2 4 0.0000 0.0000 0.3646 1 C C3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004657206
Pr6Nd3Ho2Tm
data_[Pr12Nd6Ho4Tm2] 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 Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.3501] _cell_length_b [11.0036] _cell_length_c [12.0250] _cell_angle_alpha [90.0000] _cell_angle_beta [100.1340] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr6Nd3Ho2Tm] _chemical_formula_sum '[Pr12 Nd6 Ho4 Tm2]' _cell_volume [827.1315] _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 8 0.2489 0.1665 0.2450 1 Pr Pr1 4 0.2494 0.5000 0.2453 1 Nd Nd2 4 0.0000 0.1667 0.5000 1 Nd Nd3 2 0.0000 0.5000 0.5000 1 Ho Ho4 4 0.0000 0.3334 0.0000 1 Tm Tm5 2 0.0000 0.0000 0.0000 1 ]
OQMD
1026713
LuMgPO
data_[Lu2Mg2P2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Mg 1.3100 1.5000 0.8600 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.9357] _cell_length_b [3.9357] _cell_length_c [8.6207] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [LuMgPO] _chemical_formula_sum '[Lu2 Mg2 P2 O2]' _cell_volume [133.5301] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Lu Lu0 2 0.0000 0.5000 0.8839 1 Mg Mg1 2 0.0000 0.0000 0.5000 1 P P2 2 0.0000 0.5000 0.3149 1 O O3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002444333
CdHg3Os
data_[Cd1Hg3Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.3073] _cell_length_b [5.3073] _cell_length_c [5.3073] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CdHg3Os] _chemical_formula_sum '[Cd1 Hg3 Os1]' _cell_volume [149.4964] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.5000 0.5000 0.5000 1 Hg Hg1 3 0.0000 0.0000 0.5000 1 Os Os2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006093844
Rb6Hg23Bi
data_[Rb24Hg92Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Hg 2.0000 1.5000 1.2450 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [15.9108] _cell_length_b [15.9108] _cell_length_c [15.9108] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb6Hg23Bi] _chemical_formula_sum '[Rb24 Hg92 Bi4]' _cell_volume [4027.8917] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 24 0.0000 0.0000 0.2247 1 Hg Hg1 32 0.1223 0.1223 0.6223 1 Hg Hg2 32 0.1656 0.1656 0.1656 1 Hg Hg3 24 0.0000 0.2500 0.2500 1 Hg Hg4 4 0.0000 0.0000 0.5000 1 Bi Bi5 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003764396
BaTcF6
data_[Ba3Tc3F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tc 1.9000 1.3500 0.7417 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.3704] _cell_length_b [5.3704] _cell_length_c [15.6227] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [BaTcF6] _chemical_formula_sum '[Ba3 Tc3 F18]' _cell_volume [390.2057] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 3 -0.0000 -0.0000 0.5000 1 Tc Tc1 3 0.0000 0.0000 0.0000 1 F F2 18 0.0020 0.5010 0.5892 1 ]
ALEX_SCAN
agm003992282
Sc2ZnSe
data_[Sc4Zn2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.0444] _cell_length_b [7.3234] _cell_length_c [3.3029] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Sc2ZnSe] _chemical_formula_sum '[Sc4 Zn2 Se2]' _cell_volume [146.2046] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.2500 0.2500 0.0000 1 Zn Zn1 2 0.0000 0.0000 0.5000 1 Se Se2 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004412947
HgIr3
data_[Hg1Ir3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [2.8015] _cell_length_b [2.8015] _cell_length_c [9.4236] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [HgIr3] _chemical_formula_sum '[Hg1 Ir3]' _cell_volume [64.0516] _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 [ Hg Hg0 1 0.0000 0.0000 0.0000 1 Ir Ir1 2 0.3333 0.6667 0.2681 1 Ir Ir2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002009275
PuMo2N
data_[Pu3Mo6N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.9498] _cell_length_b [2.9498] _cell_length_c [24.3750] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PuMo2N] _chemical_formula_sum '[Pu3 Mo6 N3]' _cell_volume [183.6802] _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 [ Pu Pu0 3 0.0000 0.0000 0.0000 1 Mo Mo1 6 0.0000 0.0000 0.1126 1 N N2 3 -0.0000 -0.0000 0.5000 1 ]
JARVIS-DFT
JVASP-121108
HfZnO2
data_[Hf3Zn3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.9714] _cell_length_b [2.9714] _cell_length_c [17.1759] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [HfZnO2] _chemical_formula_sum '[Hf3 Zn3 O6]' _cell_volume [131.3349] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 3 -0.0000 -0.0000 0.5000 1 Zn Zn1 3 0.0000 0.0000 0.0000 1 O O2 6 0.0000 0.0000 0.2587 1 ]
ALEX_PBE
agm003303049
Ac2Ho2Pd15
data_[Ac6Ho6Pd45] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ho 1.2300 1.7500 1.0410 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [9.3335] _cell_length_b [9.3335] _cell_length_c [14.2912] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ac2Ho2Pd15] _chemical_formula_sum '[Ac6 Ho6 Pd45]' _cell_volume [1078.1707] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 6 0.0000 0.0000 0.3569 1 Ho Ho1 6 0.0000 0.0000 0.1071 1 Pd Pd2 18 0.0000 0.2995 0.0000 1 Pd Pd3 18 0.0021 0.5010 0.1526 1 Pd Pd4 9 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004059076
Sr2LaAg
data_[Sr2La1Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.5679] _cell_length_b [5.6439] _cell_length_c [5.7071] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Sr2LaAg] _chemical_formula_sum '[Sr2 La1 Ag1]' _cell_volume [147.1320] _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 0.5000 0.5000 1 Sr Sr1 1 0.5000 0.0000 0.5000 1 La La2 1 0.5000 0.5000 0.0000 1 Ag Ag3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003359504
Ba3Hg9Bi2
data_[Ba6Hg18Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Hg 2.0000 1.5000 1.2450 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.0632] _cell_length_b [11.2603] _cell_length_c [15.5673] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ba3Hg9Bi2] _chemical_formula_sum '[Ba6 Hg18 Bi4]' _cell_volume [887.5372] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.3250 1 Ba Ba1 2 0.0000 0.0000 0.0000 1 Hg Hg2 8 0.0000 0.2762 0.1334 1 Hg Hg3 8 0.0000 0.3688 0.3170 1 Hg Hg4 2 0.0000 0.5000 0.0000 1 Bi Bi5 4 0.0000 0.2417 0.5000 1 ]
ALEX_PBE
agm004349434
La2TcW
data_[La8Tc4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tc 1.9000 1.3500 0.7417 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0196] _cell_length_b [7.0196] _cell_length_c [7.0196] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [La2TcW] _chemical_formula_sum '[La8 Tc4 W4]' _cell_volume [345.8958] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.0000 1 La La1 4 0.2500 0.2500 0.7500 1 Tc Tc2 4 0.2500 0.2500 0.2500 1 W W3 4 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm004351425
KCuAu2
data_[K2Cu2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cu 1.9000 1.3500 0.8200 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.7901] _cell_length_b [5.2829] _cell_length_c [10.5058] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [KCuAu2] _chemical_formula_sum '[K2 Cu2 Au4]' _cell_volume [154.8551] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.5000 0.5000 1 Cu Cu1 2 0.0000 0.5000 0.0000 1 Au Au2 4 0.0000 0.0000 0.2954 1 ]
ALEX_PBE
agm004304760
TcTe2Br
data_[Tc2Te4Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Te 2.1000 1.4000 1.2933 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.5498] _cell_length_b [3.5016] _cell_length_c [8.3442] _cell_angle_alpha [90.0000] _cell_angle_beta [97.6227] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TcTe2Br] _chemical_formula_sum '[Tc2 Te4 Br2]' _cell_volume [218.6439] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 2 0.0000 0.5000 0.5000 1 Te Te1 4 0.1694 0.0000 0.3261 1 Br Br2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002703780
TiN2O
data_[Ti4N8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.1759] _cell_length_b [5.1759] _cell_length_c [5.1759] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TiN2O] _chemical_formula_sum '[Ti4 N8 O4]' _cell_volume [138.6635] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.0000 0.5000 1 N N1 8 0.2500 0.2500 0.2500 1 O O2 4 0.0000 0.0000 0.0000 1 ]
OQMD
512109
YbAl2V
data_[Yb4Al8V4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Al 1.6100 1.2500 0.6750 V 1.6300 1.3500 0.7775 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7480] _cell_length_b [6.7480] _cell_length_c [6.7480] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [YbAl2V] _chemical_formula_sum '[Yb4 Al8 V4]' _cell_volume [307.2766] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 4 0.0000 0.0000 0.0000 1 Al Al1 8 0.2500 0.2500 0.2500 1 V V2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001948573
Pa2TeW
data_[Pa6Te3W3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Te 2.1000 1.4000 1.2933 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.2414] _cell_length_b [3.2414] _cell_length_c [31.7391] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pa2TeW] _chemical_formula_sum '[Pa6 Te3 W3]' _cell_volume [288.7941] _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 6 0.0000 0.0000 0.0819 1 Te Te1 3 -0.0000 -0.0000 0.5000 1 W W2 3 0.0000 0.0000 0.0000 1 ]
OQMD
1352165
BaGdAgS3
data_[Ba4Gd4Ag4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Gd 1.2000 1.8000 1.0750 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.3309] _cell_length_b [4.1987] _cell_length_c [15.2324] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [BaGdAgS3] _chemical_formula_sum '[Ba4 Gd4 Ag4 S12]' _cell_volume [596.7759] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0494 0.7500 0.6905 1 Gd Gd1 4 0.1897 0.2500 0.9594 1 Ag Ag2 4 0.1397 0.7500 0.1358 1 S S3 4 0.0096 0.7500 0.9014 1 S S4 4 0.1508 0.2500 0.5305 1 S S5 4 0.2080 0.7500 0.2940 1 ]
ALEX_PBE
agm001583274
MoAsRuPb2
data_[Mo1As1Ru1Pb2] 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 Ru 2.2000 1.3000 0.6610 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4912] _cell_length_b [5.4912] _cell_length_c [4.5411] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MoAsRuPb2] _chemical_formula_sum '[Mo1 As1 Ru1 Pb2]' _cell_volume [136.9315] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mo Mo0 1 0.5000 0.5000 0.5000 1 As As1 1 0.0000 0.0000 0.0000 1 Ru Ru2 1 0.0000 0.0000 0.5000 1 Pb Pb3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004115892
Hg2WAu
data_[Hg4W2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 W 2.3600 1.3500 0.7667 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [11.2672] _cell_length_b [2.8239] _cell_length_c [5.4019] _cell_angle_alpha [90.0000] _cell_angle_beta [115.8685] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Hg2WAu] _chemical_formula_sum '[Hg4 W2 Au2]' _cell_volume [154.6545] _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 0.0069 0.0000 0.0762 1 Hg Hg1 2 0.2329 0.0000 0.6540 1 W W2 2 0.4891 0.0000 0.5843 1 Au Au3 2 0.2711 0.5000 0.1855 1 ]
ALEX_PBE
agm003733455
Ti4AsO
data_[Ti8As2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.4774] _cell_length_b [5.6087] _cell_length_c [5.8901] _cell_angle_alpha [90.0000] _cell_angle_beta [98.5502] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Ti4AsO] _chemical_formula_sum '[Ti8 As2 O2]' _cell_volume [178.9398] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.1625 0.6280 0.8892 1 Ti Ti1 4 0.4009 0.1673 0.8128 1 As As2 2 0.0000 0.0000 0.0000 1 O O3 2 0.5000 0.0000 0.5000 1 ]
ALEX_PBE
agm001446648
SrV2AuO
data_[Sr1V2Au1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 V 1.6300 1.3500 0.7775 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.1904] _cell_length_b [6.1904] _cell_length_c [5.6129] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrV2AuO] _chemical_formula_sum '[Sr1 V2 Au1 O1]' _cell_volume [215.0919] _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 0.0000 1 V V1 2 0.0000 0.5000 0.0000 1 Au Au2 1 0.0000 0.0000 0.5000 1 O O3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005090775
NaIrPbCl6
data_[Na2Ir2Pb2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ir 2.2000 1.3500 0.7650 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [6.9624] _cell_length_b [6.9624] _cell_length_c [11.7608] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [NaIrPbCl6] _chemical_formula_sum '[Na2 Ir2 Pb2 Cl12]' _cell_volume [493.7297] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.0000 1 Ir Ir1 2 0.3333 0.6667 0.7500 1 Pb Pb2 2 0.3333 0.6667 0.2500 1 Cl Cl3 12 0.0582 0.3890 0.6312 1 ]
ALEX_PBE
agm001038732
HfAgMo
data_[Hf2Ag2Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ag 1.9300 1.6000 1.0867 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.3360] _cell_length_b [3.3360] _cell_length_c [9.7605] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [HfAgMo] _chemical_formula_sum '[Hf2 Ag2 Mo2]' _cell_volume [108.6221] _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 [ Hf Hf0 2 0.0000 0.5000 0.2459 1 Ag Ag1 2 0.0000 0.5000 0.5804 1 Mo Mo2 2 0.0000 0.5000 0.9231 1 ]
ALEX_PBE
agm001338069
PaMnFeSn
data_[Pa4Mn4Fe4Sn4] 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 Fe 1.8300 1.4000 0.8525 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4700] _cell_length_b [6.4700] _cell_length_c [6.4700] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PaMnFeSn] _chemical_formula_sum '[Pa4 Mn4 Fe4 Sn4]' _cell_volume [270.8361] _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 [ Pa Pa0 4 0.0000 0.0000 0.5000 1 Mn Mn1 4 0.2500 0.2500 0.7500 1 Fe Fe2 4 0.2500 0.2500 0.2500 1 Sn Sn3 4 0.0000 0.0000 0.0000 1 ]
OQMD
949287
NpUCu
data_[Np4U4Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 U 1.3800 1.7500 0.9913 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0460] _cell_length_b [6.0460] _cell_length_c [6.0460] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NpUCu] _chemical_formula_sum '[Np4 U4 Cu4]' _cell_volume [221.0091] _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 [ Np Np0 4 0.0000 0.0000 0.0000 1 U U1 4 0.2500 0.2500 0.2500 1 Cu Cu2 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm006022470
Ac8Ru3Cl
data_[Ac24Ru9Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ru 2.2000 1.3000 0.6610 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.7840] _cell_length_b [8.7840] _cell_length_c [20.1443] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ac8Ru3Cl] _chemical_formula_sum '[Ac24 Ru9 Cl3]' _cell_volume [1346.0681] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 18 0.0237 0.5119 0.2523 1 Ac Ac1 6 0.0000 0.0000 0.2546 1 Ru Ru2 9 0.0000 0.5000 0.0000 1 Cl Cl3 3 -0.0000 -0.0000 0.0000 1 ]
OQMD
808456
MnTlIrRu
data_[Mn4Tl4Ir4Ru4] 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 Ir 2.2000 1.3500 0.7650 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3769] _cell_length_b [6.3769] _cell_length_c [6.3769] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MnTlIrRu] _chemical_formula_sum '[Mn4 Tl4 Ir4 Ru4]' _cell_volume [259.3108] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.2500 0.2500 0.2500 1 Tl Tl1 4 0.0000 0.0000 0.0000 1 Ir Ir2 4 0.0000 0.0000 0.5000 1 Ru Ru3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm003478022
Sm5Al2Ga
data_[Sm20Al8Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Al 1.6100 1.2500 0.6750 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [7.8308] _cell_length_b [7.8308] _cell_length_c [14.6452] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Sm5Al2Ga] _chemical_formula_sum '[Sm20 Al8 Ga4]' _cell_volume [898.0673] _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 16 0.1730 0.3270 0.3496 1 Sm Sm1 4 0.0000 0.0000 0.0000 1 Al Al2 8 0.1179 0.3821 0.0000 1 Ga Ga3 4 0.0000 0.0000 0.2500 1 ]
OQMD
819824
InNiHgPd
data_[In4Ni4Hg4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ni 1.9100 1.3500 0.7400 Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4763] _cell_length_b [6.4763] _cell_length_c [6.4763] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [InNiHgPd] _chemical_formula_sum '[In4 Ni4 Hg4 Pd4]' _cell_volume [271.6259] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 4 0.2500 0.2500 0.2500 1 Ni Ni1 4 0.0000 0.0000 0.5000 1 Hg Hg2 4 0.2500 0.2500 0.7500 1 Pd Pd3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004787446
Th4Si2CSe
data_[Th8Si4C2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Si 1.9000 1.1000 0.5400 C 2.5500 0.7000 0.3000 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [7.4275] _cell_length_b [7.4275] _cell_length_c [7.5087] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [Th4Si2CSe] _chemical_formula_sum '[Th8 Si4 C2 Se2]' _cell_volume [414.2401] _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 0.2256 0.7744 0.9250 1 Si Si1 4 0.0000 0.5000 0.2500 1 C C2 2 0.0000 0.0000 0.0000 1 Se Se3 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005802736
MnNiP6
data_[Mn4Ni4P24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.0189] _cell_length_b [7.8257] _cell_length_c [7.8209] _cell_angle_alpha [90.0000] _cell_angle_beta [134.5989] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [MnNiP6] _chemical_formula_sum '[Mn4 Ni4 P24]' _cell_volume [480.1980] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.2500 0.2500 0.0000 1 Ni Ni1 4 0.2500 0.2500 0.5000 1 P P2 8 0.0035 0.1448 0.6516 1 P P3 8 0.1442 0.3514 0.1405 1 P P4 4 0.1472 0.5000 0.5027 1 P P5 4 0.1487 0.5000 0.7944 1 ]
ALEX_PBE
agm004327952
Ba2LaPt
data_[Ba4La2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 La 1.1000 1.9500 1.1720 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.6600] _cell_length_b [15.4168] _cell_length_c [4.5570] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ba2LaPt] _chemical_formula_sum '[Ba4 La2 Pt2]' _cell_volume [397.6330] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.1432 0.5000 1 La La1 2 0.0000 0.5000 0.0000 1 Pt Pt2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005064484
PmVBO5
data_[Pm4V4B4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 V 1.6300 1.3500 0.7775 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.2409] _cell_length_b [8.1372] _cell_length_c [7.0298] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [PmVBO5] _chemical_formula_sum '[Pm4 V4 B4 O20]' _cell_volume [356.9979] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.5000 0.0000 1 V V1 4 0.0000 0.0978 0.2500 1 B B2 4 0.0000 0.2329 0.7500 1 O O3 8 0.0000 0.1222 0.5881 1 O O4 8 0.1820 0.3640 0.7500 1 O O5 4 0.0000 0.3172 0.2500 1 ]
ALEX_PBE
agm003871758
MgCrSb2
data_[Mg3Cr3Sb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cr 1.6600 1.4000 0.9400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.3055] _cell_length_b [3.3055] _cell_length_c [30.1987] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [MgCrSb2] _chemical_formula_sum '[Mg3 Cr3 Sb6]' _cell_volume [285.7490] _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 [ Mg Mg0 3 0.0000 0.0000 0.2439 1 Cr Cr1 3 0.0000 0.0000 0.5002 1 Sb Sb2 3 0.0000 0.0000 0.7646 1 Sb Sb3 3 0.0000 0.0000 0.9913 1 ]
ALEX_PBE
agm002931260
Mg2Cr2Pt
data_[Mg4Cr4Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cr 1.6600 1.4000 0.9400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.7834] _cell_length_b [3.7834] _cell_length_c [12.0968] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Mg2Cr2Pt] _chemical_formula_sum '[Mg4 Cr4 Pt2]' _cell_volume [173.1586] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.5000 0.2500 1 Cr Cr1 4 0.0000 0.0000 0.4253 1 Pt Pt2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005469505
KRu
data_[K6Ru6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [14.8810] _cell_length_b [2.9389] _cell_length_c [7.9278] _cell_angle_alpha [90.0000] _cell_angle_beta [105.5756] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [KRu] _chemical_formula_sum '[K6 Ru6]' _cell_volume [333.9746] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.1182 0.5000 0.7934 1 K K1 2 0.1493 0.5000 0.2652 1 K K2 2 0.3558 0.0000 0.6428 1 Ru Ru3 2 0.3223 0.0000 0.1080 1 Ru Ru4 2 0.4416 0.5000 0.3225 1 Ru Ru5 2 0.4461 0.5000 0.0348 1 ]
ALEX_PBE
agm003003734
Ga(NiRh)2
data_[Ga2Ni4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.1052] _cell_length_b [6.1052] _cell_length_c [3.6442] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ga(NiRh)2] _chemical_formula_sum '[Ga2 Ni4 Rh4]' _cell_volume [135.8284] _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 [ Ga Ga0 2 0.0000 0.0000 0.0000 1 Ni Ni1 4 0.1340 0.3660 0.0000 1 Rh Rh2 4 0.1611 0.6611 0.5000 1 ]
ALEX_PBE
agm001485626
ZnAuCl2F
data_[Zn1Au1Cl2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 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 [P4/mmm] _cell_length_a [5.0881] _cell_length_b [5.0881] _cell_length_c [4.3128] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZnAuCl2F] _chemical_formula_sum '[Zn1 Au1 Cl2 F1]' _cell_volume [111.6546] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.0000 0.0000 0.5000 1 Au Au1 1 0.5000 0.5000 0.0000 1 Cl Cl2 2 0.0000 0.5000 0.0000 1 F F3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005932644
Th5TlRe2
data_[Th20Tl4Re8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Tl 1.6200 1.9000 1.3325 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [8.0321] _cell_length_b [8.0321] _cell_length_c [13.8437] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Th5TlRe2] _chemical_formula_sum '[Th20 Tl4 Re8]' _cell_volume [893.1297] _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 16 0.1573 0.3427 0.1334 1 Th Th1 4 0.0000 0.0000 0.0000 1 Tl Tl2 4 0.0000 0.0000 0.2500 1 Re Re3 8 0.1386 0.3614 0.5000 1 ]
ALEX_PBE
agm006128310
Y12TlFe6
data_[Y24Tl2Fe12] 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 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Im-3] _cell_length_a [9.7629] _cell_length_b [9.7629] _cell_length_c [9.7629] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [204] _chemical_formula_structural [Y12TlFe6] _chemical_formula_sum '[Y24 Tl2 Fe12]' _cell_volume [930.5376] _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 24 0.0000 0.2983 0.8052 1 Tl Tl1 2 0.0000 0.0000 0.0000 1 Fe Fe2 12 0.0000 0.1087 0.5000 1 ]
ALEX_PBE
agm005789881
LaNd3Os
data_[La4Nd12Os4] 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 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.2086] _cell_length_b [8.8730] _cell_length_c [8.4965] _cell_angle_alpha [90.0000] _cell_angle_beta [133.5313] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LaNd3Os] _chemical_formula_sum '[La4 Nd12 Os4]' _cell_volume [667.2812] _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 0.0487 0.0000 0.8406 1 Nd Nd1 8 0.2479 0.6990 0.2944 1 Nd Nd2 4 0.0524 0.5000 0.7526 1 Os Os3 4 0.2464 0.0000 0.3812 1 ]
ALEX_PBE
agm005647484
Pr4Nd2Tm5
data_[Pr4Nd2Tm5] 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 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [3.6011] _cell_length_b [8.6771] _cell_length_c [11.8807] _cell_angle_alpha [89.4029] _cell_angle_beta [83.6897] _cell_angle_gamma [89.6324] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Pr4Nd2Tm5] _chemical_formula_sum '[Pr4 Nd2 Tm5]' _cell_volume [368.9653] _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 0.0098 0.2062 0.4724 1 Pr Pr1 2 0.1180 0.2541 0.1771 1 Nd Nd2 2 0.1447 0.6509 0.1015 1 Tm Tm3 2 0.4084 0.0754 0.7178 1 Tm Tm4 2 0.4554 0.4708 0.6488 1 Tm Tm5 1 0.5000 0.0000 0.0000 1 ]
ALEX_PBE
agm004775872
Na4I2BrCl
data_[Na16I8Br4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 I 2.6600 1.4000 1.2733 Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fmm2] _cell_length_a [8.8397] _cell_length_b [12.4372] _cell_length_c [8.8686] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [42] _chemical_formula_structural [Na4I2BrCl] _chemical_formula_sum '[Na16 I8 Br4 Cl4]' _cell_volume [975.0203] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 8 0.0000 0.2347 0.4338 1 Na Na1 8 0.2400 0.0000 0.2001 1 I I2 8 0.2500 0.2500 0.1829 1 Br Br3 4 0.0000 0.0000 0.9362 1 Cl Cl4 4 0.0000 0.0000 0.4274 1 ]
ALEX_PBE
agm004614582
Er6SbTe3Pb2
data_[Er12Sb2Te6Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.0386] _cell_length_b [4.3821] _cell_length_c [8.7404] _cell_angle_alpha [90.0000] _cell_angle_beta [103.0503] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Er6SbTe3Pb2] _chemical_formula_sum '[Er12 Sb2 Te6 Pb4]' _cell_volume [710.3662] _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 [ Er Er0 4 0.0034 0.0000 0.2442 1 Er Er1 4 0.1642 0.5000 0.0901 1 Er Er2 4 0.1689 0.5000 0.5763 1 Sb Sb3 2 0.0000 0.5000 0.0000 1 Te Te4 4 0.1656 0.0000 0.8334 1 Te Te5 2 0.0000 0.5000 0.5000 1 Pb Pb6 4 0.1667 0.0000 0.3324 1 ]
OQMD
909202
NbBMo
data_[Nb4B4Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 B 2.0400 0.8500 0.4100 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.5436] _cell_length_b [5.5436] _cell_length_c [5.5436] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NbBMo] _chemical_formula_sum '[Nb4 B4 Mo4]' _cell_volume [170.3655] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 4 0.2500 0.2500 0.2500 1 B B1 4 0.0000 0.0000 0.0000 1 Mo Mo2 4 0.2500 0.2500 0.7500 1 ]
QE_TB
JQE-667248
NiPb
data_[Ni2Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [4.5760] _cell_length_b [2.7752] _cell_length_c [6.4334] _cell_angle_alpha [90.0000] _cell_angle_beta [92.1343] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [NiPb] _chemical_formula_sum '[Ni2 Pb2]' _cell_volume [81.6434] _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 0.4931 0.0000 0.3363 1 Pb Pb1 2 0.0121 0.0000 0.7663 1 ]
QE_TB
JQE-329207
Cd2Br
data_[Cd2Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.1493] _cell_length_b [5.1493] _cell_length_c [5.2918] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Cd2Br] _chemical_formula_sum '[Cd2 Br1]' _cell_volume [121.5144] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.3333 0.6667 0.0000 1 Br Br1 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002721277
Mn2GeP
data_[Mn8Ge4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ge 2.0100 1.2500 0.7700 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.7216] _cell_length_b [5.7216] _cell_length_c [5.7216] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Mn2GeP] _chemical_formula_sum '[Mn8 Ge4 P4]' _cell_volume [187.3015] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 8 0.2500 0.2500 0.2500 1 Ge Ge1 4 0.0000 0.0000 0.5000 1 P P2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006109679
Pr8Tm5In
data_[Pr16Tm10In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Tm 1.2500 1.7500 1.0950 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [14.5700] _cell_length_b [9.0212] _cell_length_c [9.1472] _cell_angle_alpha [90.0000] _cell_angle_beta [127.3834] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [Pr8Tm5In] _chemical_formula_sum '[Pr16 Tm10 In2]' _cell_volume [955.3373] _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 0.0673 0.5742 0.4144 1 Pr Pr1 4 0.1770 0.9432 0.6521 1 Pr Pr2 4 0.2310 0.1396 0.0408 1 Pr Pr3 4 0.2358 0.8263 0.3391 1 Tm Tm4 4 0.0502 0.8466 0.8778 1 Tm Tm5 4 0.0845 0.1725 0.2412 1 Tm Tm6 2 0.0000 0.5073 0.0000 1 In In7 2 0.0000 0.2378 0.5000 1 ]
OQMD
858582
PrYSi
data_[Pr4Y4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Y 1.2200 1.8000 1.0400 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0030] _cell_length_b [7.0030] _cell_length_c [7.0030] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PrYSi] _chemical_formula_sum '[Pr4 Y4 Si4]' _cell_volume [343.4403] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.2500 0.2500 0.7500 1 Y Y1 4 0.0000 0.0000 0.0000 1 Si Si2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm002000780
DyRhSe2
data_[Dy3Rh3Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Rh 2.2800 1.3500 0.7450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7633] _cell_length_b [3.7633] _cell_length_c [24.5687] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [DyRhSe2] _chemical_formula_sum '[Dy3 Rh3 Se6]' _cell_volume [301.3332] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 3 0.0000 0.0000 0.0000 1 Rh Rh1 3 -0.0000 -0.0000 0.5000 1 Se Se2 6 0.0000 0.0000 0.1148 1 ]
ALEX_PBE
agm005851100
Pr9YTm2
data_[Pr9Y1Tm2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1799] _cell_length_b [5.1799] _cell_length_c [15.5480] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pr9YTm2] _chemical_formula_sum '[Pr9 Y1 Tm2]' _cell_volume [417.1739] _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 4 0.0000 0.5000 0.1680 1 Pr Pr1 2 0.0000 0.5000 0.5000 1 Pr Pr2 2 0.5000 0.5000 0.3341 1 Pr Pr3 1 0.5000 0.5000 0.0000 1 Y Y4 1 0.0000 0.0000 0.0000 1 Tm Tm5 2 0.0000 0.0000 0.3338 1 ]
ALEX_PBE
agm005076772
YPuFeO6
data_[Y2Pu2Fe2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Pu 1.2800 1.7500 0.9675 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.6314] _cell_length_b [5.6314] _cell_length_c [8.7738] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [YPuFeO6] _chemical_formula_sum '[Y2 Pu2 Fe2 O12]' _cell_volume [240.9643] _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 0.3333 0.6667 0.2500 1 Pu Pu1 2 0.3333 0.6667 0.7500 1 Fe Fe2 2 0.0000 0.0000 0.0000 1 O O3 12 0.0347 0.3562 0.6279 1 ]
ALEX_PBE
agm005095382
RbTeAuBr6
data_[Rb1Te1Au1Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Te 2.1000 1.4000 1.2933 Au 2.5400 1.3500 1.0700 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [7.0994] _cell_length_b [7.5535] _cell_length_c [7.5866] _cell_angle_alpha [108.3272] _cell_angle_beta [100.8143] _cell_angle_gamma [102.5207] _symmetry_Int_Tables_number [1] _chemical_formula_structural [RbTeAuBr6] _chemical_formula_sum '[Rb1 Te1 Au1 Br6]' _cell_volume [362.3650] _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 0.8863 0.0030 0.0800 1 Te Te1 1 0.3300 0.4709 0.6584 1 Au Au2 1 0.6509 0.6060 0.2586 1 Br Br3 1 0.0218 0.5059 0.4368 1 Br Br4 1 0.1001 0.2014 0.7338 1 Br Br5 1 0.3272 0.7830 0.9599 1 Br Br6 1 0.3866 0.1933 0.3624 1 Br Br7 1 0.5936 0.7753 0.5674 1 Br Br8 1 0.7036 0.4613 0.9427 1 ]
OQMD
479133
PmB2As
data_[Pm4B8As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 B 2.0400 0.8500 0.4100 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3191] _cell_length_b [6.3191] _cell_length_c [6.3191] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PmB2As] _chemical_formula_sum '[Pm4 B8 As4]' _cell_volume [252.3260] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.0000 0.0000 1 B B1 8 0.2500 0.2500 0.2500 1 As As2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003300814
Ca2Zn15Pt2
data_[Ca6Zn45Pt6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zn 1.6500 1.3500 0.8800 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [9.0482] _cell_length_b [9.0482] _cell_length_c [13.2140] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ca2Zn15Pt2] _chemical_formula_sum '[Ca6 Zn45 Pt6]' _cell_volume [936.8909] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 6 0.0000 0.0000 0.3376 1 Zn Zn1 18 0.0000 0.2874 0.0000 1 Zn Zn2 18 0.0015 0.5008 0.1506 1 Zn Zn3 9 0.0000 0.5000 0.5000 1 Pt Pt4 6 0.0000 0.0000 0.1106 1 ]
ALEX_PBE
agm005624505
Tl2HCl3
data_[Tl4H2Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 H 2.2000 0.2500 0.0000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.2446] _cell_length_b [6.4299] _cell_length_c [10.0215] _cell_angle_alpha [93.1734] _cell_angle_beta [107.7749] _cell_angle_gamma [92.5026] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Tl2HCl3] _chemical_formula_sum '[Tl4 H2 Cl6]' _cell_volume [381.8116] _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 0.2673 0.7397 0.5465 1 Tl Tl1 2 0.4162 0.7276 0.1174 1 H H2 2 0.1472 0.3449 0.1815 1 Cl Cl3 2 0.0082 0.5206 0.7922 1 Cl Cl4 2 0.3299 0.2407 0.5754 1 Cl Cl5 2 0.3679 0.2037 0.1436 1 ]
ALEX_PBE
agm003576280
Tb6Ga3Ir
data_[Tb24Ga12Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ga 1.8100 1.3000 0.7600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [10.6247] _cell_length_b [14.0441] _cell_length_c [6.8822] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Tb6Ga3Ir] _chemical_formula_sum '[Tb24 Ga12 Ir4]' _cell_volume [1026.9271] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.1716 0.3075 0.7970 1 Tb Tb1 8 0.2353 0.4492 0.3994 1 Tb Tb2 4 0.0000 0.0467 0.2066 1 Tb Tb3 4 0.0000 0.2875 0.2539 1 Ga Ga4 8 0.1252 0.1363 0.5575 1 Ga Ga5 4 0.0000 0.4829 0.6485 1 Ir Ir6 4 0.0000 0.1665 0.8978 1 ]
ALEX_PBE
agm005023963
RbYCuSe3
data_[Rb2Y2Cu2Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Y 1.2200 1.8000 1.0400 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [9.4249] _cell_length_b [4.0979] _cell_length_c [9.8898] _cell_angle_alpha [90.0000] _cell_angle_beta [110.6740] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [RbYCuSe3] _chemical_formula_sum '[Rb2 Y2 Cu2 Se6]' _cell_volume [357.3652] _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 0.2089 0.7500 0.2404 1 Y Y1 2 0.3260 0.2500 0.8568 1 Cu Cu2 2 0.0842 0.7500 0.6039 1 Se Se3 2 0.1149 0.7500 0.8588 1 Se Se4 2 0.1883 0.2500 0.5380 1 Se Se5 2 0.4689 0.2500 0.1640 1 ]
ALEX_PBE
agm003696035
Tb(ZnCo)6
data_[Tb2Zn12Co12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Zn 1.6500 1.3500 0.8800 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.9075] _cell_length_b [8.5244] _cell_length_c [8.5509] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Tb(ZnCo)6] _chemical_formula_sum '[Tb2 Zn12 Co12]' _cell_volume [357.7154] _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 2 0.0000 0.0000 0.0000 1 Zn Zn1 4 0.0000 0.0000 0.3388 1 Zn Zn2 4 0.0000 0.2985 0.5000 1 Zn Zn3 4 0.0000 0.3500 0.0000 1 Co Co4 8 0.2500 0.2500 0.2500 1 Co Co5 4 0.0000 0.5000 0.2648 1 ]
ALEX_PBE
agm003551435
LaDy3Y4
data_[La2Dy6Y8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [11.4048] _cell_length_b [7.3260] _cell_length_c [6.3202] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [LaDy3Y4] _chemical_formula_sum '[La2 Dy6 Y8]' _cell_volume [528.0590] _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 0.1231 0.6475 1 Y Y1 4 0.2478 0.6250 0.9832 1 Dy Dy2 4 0.2493 0.1255 0.9801 1 Y Y3 2 0.0000 0.3761 0.1463 1 Y Y4 2 0.0000 0.6252 0.6457 1 Dy Dy5 2 0.0000 0.8735 0.1491 1 ]
ALEX_PBE
agm004706662
Cs4K(PbI4)3
data_[Cs8K2Pb6I24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 Pb 2.3300 1.8000 1.1225 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [12.8001] _cell_length_b [12.8001] _cell_length_c [12.8001] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [Cs4K(PbI4)3] _chemical_formula_sum '[Cs8 K2 Pb6 I24]' _cell_volume [2097.2008] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 8 0.2500 0.2500 0.2500 1 K K1 2 0.0000 0.0000 0.0000 1 Pb Pb2 6 0.0000 0.0000 0.5000 1 I I3 12 0.0000 0.0000 0.2587 1 I I4 12 0.0000 0.2500 0.5000 1 ]
ALEX_PBE
agm002223270
BaVN2
data_[Ba2V2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 V 1.6300 1.3500 0.7775 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2119] _cell_length_b [3.2119] _cell_length_c [12.1217] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [BaVN2] _chemical_formula_sum '[Ba2 V2 N4]' _cell_volume [108.2985] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.3333 0.6667 0.7500 1 V V1 2 0.0000 0.0000 0.0000 1 N N2 4 0.3333 0.6667 0.0852 1 ]
OQMD
1434648
Sr2MnP6W
data_[Sr8Mn4P24W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.3132] _cell_length_b [9.3132] _cell_length_c [9.3132] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Sr2MnP6W] _chemical_formula_sum '[Sr8 Mn4 P24 W4]' _cell_volume [807.7881] _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 Mn Mn1 4 0.0000 0.0000 0.0000 1 P P2 24 0.0000 0.0000 0.2430 1 W W3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001665678
Li2YInS
data_[Li2Y1In1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 In 1.7800 1.5500 0.9400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6481] _cell_length_b [4.6481] _cell_length_c [5.3296] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Li2YInS] _chemical_formula_sum '[Li2 Y1 In1 S1]' _cell_volume [115.1477] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.0000 1 Y Y1 1 0.0000 0.0000 0.5000 1 In In2 1 0.5000 0.5000 0.5000 1 S S3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005858612
Pm2NdSn9
data_[Pm2Nd1Sn9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7488] _cell_length_b [4.7488] _cell_length_c [14.4011] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pm2NdSn9] _chemical_formula_sum '[Pm2 Nd1 Sn9]' _cell_volume [324.7577] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.0000 0.3338 1 Nd Nd1 1 0.0000 0.0000 0.0000 1 Sn Sn2 4 0.0000 0.5000 0.1676 1 Sn Sn3 2 0.0000 0.5000 0.5000 1 Sn Sn4 2 0.5000 0.5000 0.3340 1 Sn Sn5 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm004778861
Zr4GaHC2
data_[Zr16Ga4H4C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ga 1.8100 1.3000 0.7600 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.4453] _cell_length_b [11.4571] _cell_length_c [11.9545] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Zr4GaHC2] _chemical_formula_sum '[Zr16 Ga4 H4 C8]' _cell_volume [471.8865] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 8 0.0000 0.2367 0.1048 1 Zr Zr1 4 0.0000 0.0732 0.7500 1 Zr Zr2 4 0.0000 0.5000 0.0000 1 Ga Ga3 4 0.0000 0.3896 0.7500 1 H H4 4 0.0000 0.3353 0.2500 1 C C5 8 0.0000 0.1352 0.5620 1 ]
ALEX_PBE
agm001722632
H(IN)2
data_[H1I2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4526] _cell_length_b [5.4526] _cell_length_c [3.8268] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [H(IN)2] _chemical_formula_sum '[H1 I2 N2]' _cell_volume [113.7740] _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 [ H H0 1 0.0000 0.0000 0.0000 1 I I1 1 0.0000 0.0000 0.5000 1 I I2 1 0.5000 0.5000 0.5000 1 N N3 2 0.0000 0.5000 0.0000 1 ]