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8.78k
ALEX_PBE
agm004223474
Tc2HgPt
data_[Tc4Hg2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Hg 2.0000 1.5000 1.2450 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.4656] _cell_length_b [2.8210] _cell_length_c [4.9337] _cell_angle_alpha [90.0000] _cell_angle_beta [99.6750] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tc2HgPt] _chemical_formula_sum '[Tc4 Hg2 Pt2]' _cell_volume [129.8689] _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 4 0.2431 0.5000 0.7267 1 Hg Hg1 2 0.0000 0.5000 0.0000 1 Pt Pt2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005806664
Nd4AgOs
data_[Nd64Ag16Os16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ag 1.9300 1.6000 1.0867 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [13.9656] _cell_length_b [13.9656] _cell_length_c [13.9656] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Nd4AgOs] _chemical_formula_sum '[Nd64 Ag16 Os16]' _cell_volume [2723.8203] _cell_formula_units_Z [16] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 24 0.0000 0.0000 0.1906 1 Nd Nd1 24 0.0579 0.2500 0.7500 1 Nd Nd2 16 0.0971 0.0971 0.4029 1 Ag Ag3 16 0.1696 0.1696 0.1696 1 Os Os4 16 0.1117 0.1117 0.6117 1 ]
OQMD
1126217
Mn2CdRu
data_[Mn8Cd4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cd 1.6900 1.5500 1.0900 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2199] _cell_length_b [6.2199] _cell_length_c [6.2199] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Mn2CdRu] _chemical_formula_sum '[Mn8 Cd4 Ru4]' _cell_volume [240.6301] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0000 0.0000 0.5000 1 Mn Mn1 4 0.2500 0.2500 0.2500 1 Cd Cd2 4 0.0000 0.0000 0.0000 1 Ru Ru3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm003512794
TmGa2Au7
data_[Tm1Ga2Au7] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Ga 1.8100 1.3000 0.7600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.3677] _cell_length_b [3.9366] _cell_length_c [7.9328] _cell_angle_alpha [90.0000] _cell_angle_beta [111.4276] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [TmGa2Au7] _chemical_formula_sum '[Tm1 Ga2 Au7]' _cell_volume [214.1735] _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 [ Tm Tm0 1 0.0000 0.0000 0.0000 1 Ga Ga1 2 0.3844 0.5000 0.6297 1 Au Au2 2 0.2197 0.5000 0.8799 1 Au Au3 2 0.2204 0.5000 0.2755 1 Au Au4 2 0.4479 0.0000 0.1541 1 Au Au5 1 0.0000 0.5000 0.5000 1 ]
OQMD
903308
MgMnNb
data_[Mg4Mn4Nb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Mn 1.5500 1.4000 0.6483 Nb 1.6000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0711] _cell_length_b [6.0711] _cell_length_c [6.0711] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgMnNb] _chemical_formula_sum '[Mg4 Mn4 Nb4]' _cell_volume [223.7713] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.2500 0.2500 0.7500 1 Mn Mn1 4 0.0000 0.0000 0.0000 1 Nb Nb2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005618188
U2Ga5Au3
data_[U8Ga20Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Ga 1.8100 1.3000 0.7600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.5696] _cell_length_b [25.2559] _cell_length_c [6.7547] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [U2Ga5Au3] _chemical_formula_sum '[U8 Ga20 Au12]' _cell_volume [779.5628] _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 [ U U0 4 0.0000 0.0111 0.7527 1 U U1 4 0.0000 0.3286 0.7676 1 Ga Ga2 4 0.0000 0.1065 0.0685 1 Ga Ga3 4 0.0000 0.2089 0.9825 1 Ga Ga4 4 0.0000 0.2090 0.5663 1 Ga Ga5 4 0.0000 0.3814 0.2433 1 Ga Ga6 4 0.0000 0.4503 0.9486 1 Au Au7 4 0.0000 0.1076 0.4811 1 Au Au8 4 0.0000 0.2794 0.2758 1 Au Au9 4 0.0000 0.4454 0.5487 1 ]
ALEX_PBE
agm001910955
ZrSiTcIr
data_[Zr4Si4Tc4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Si 1.9000 1.1000 0.5400 Tc 1.9000 1.3500 0.7417 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2746] _cell_length_b [6.2746] _cell_length_c [6.2746] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrSiTcIr] _chemical_formula_sum '[Zr4 Si4 Tc4 Ir4]' _cell_volume [247.0383] _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 4 0.2500 0.2500 0.7500 1 Tc Tc1 4 0.0000 0.0000 0.0000 1 Si Si2 4 0.2500 0.2500 0.2500 1 Ir Ir3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001588547
RbYNbCd2
data_[Rb1Y1Nb1Cd2] 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 Nb 1.6000 1.4500 0.8200 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5504] _cell_length_b [5.5504] _cell_length_c [5.6458] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbYNbCd2] _chemical_formula_sum '[Rb1 Y1 Nb1 Cd2]' _cell_volume [173.9337] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.0000 1 Y Y1 1 0.0000 0.0000 0.5000 1 Nb Nb2 1 0.5000 0.5000 0.5000 1 Cd Cd3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003052607
Y3CdC
data_[Y18Cd6C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Cd 1.6900 1.5500 1.0900 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [6.9740] _cell_length_b [6.9740] _cell_length_c [17.1006] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [Y3CdC] _chemical_formula_sum '[Y18 Cd6 C6]' _cell_volume [720.2905] _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 [ Y Y0 18 0.0000 0.4563 0.2500 1 Cd Cd1 6 0.0000 0.0000 0.2500 1 C C2 6 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004438272
K2TlCo
data_[K4Tl2Co2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tl 1.6200 1.9000 1.3325 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.6365] _cell_length_b [5.9079] _cell_length_c [10.6272] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [K2TlCo] _chemical_formula_sum '[K4 Tl2 Co2]' _cell_volume [291.1021] _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 0.0000 0.7834 1 K K1 2 0.0000 0.5000 0.9777 1 Tl Tl2 2 0.0000 0.5000 0.5709 1 Co Co3 2 0.0000 0.0000 0.1680 1 ]
ALEX_PBE
agm004642998
Cs3Ca(SmS3)2
data_[Cs6Ca2Sm4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ca 1.0000 1.8000 1.1400 Sm 1.1700 1.8500 1.2290 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.3034] _cell_length_b [12.6501] _cell_length_c [8.4150] _cell_angle_alpha [90.0000] _cell_angle_beta [106.8016] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs3Ca(SmS3)2] _chemical_formula_sum '[Cs6 Ca2 Sm4 S12]' _cell_volume [744.2582] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.1643 0.5000 1 Cs Cs1 2 0.0000 0.5000 0.5000 1 Ca Ca2 2 0.0000 0.0000 0.0000 1 Sm Sm3 4 0.0000 0.3332 0.0000 1 S S4 8 0.2321 0.1703 0.1856 1 S S5 4 0.2212 0.5000 0.1844 1 ]
OQMD
1721930
YbMn(PbO3)2
data_[Yb4Mn4Pb8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Mn 1.5500 1.4000 0.6483 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.0391] _cell_length_b [8.0391] _cell_length_c [8.0391] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [YbMn(PbO3)2] _chemical_formula_sum '[Yb4 Mn4 Pb8 O24]' _cell_volume [519.5488] _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 0.5000 1 Mn Mn1 4 0.0000 0.0000 0.0000 1 Pb Pb2 8 0.2500 0.2500 0.2500 1 O O3 24 0.0000 0.0000 0.2309 1 ]
OQMD
1721502
LuHg2SbO6
data_[Lu1Hg2Sb1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Hg 2.0000 1.5000 1.2450 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.0763] _cell_length_b [5.3432] _cell_length_c [5.8432] _cell_angle_alpha [99.1996] _cell_angle_beta [110.4114] _cell_angle_gamma [101.1816] _symmetry_Int_Tables_number [2] _chemical_formula_structural [LuHg2SbO6] _chemical_formula_sum '[Lu1 Hg2 Sb1 O6]' _cell_volume [141.1864] _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 [ Lu Lu0 1 0.0000 0.0000 0.0000 1 Hg Hg1 2 0.2374 0.7232 0.4797 1 Sb Sb2 1 0.5000 0.5000 0.0000 1 O O3 2 0.1514 0.2050 0.7364 1 O O4 2 0.2611 0.7368 0.0182 1 O O5 2 0.3897 0.3281 0.2573 1 ]
OQMD
1671748
NdY2Sn3PdPt2
data_[Nd2Y4Sn6Pd2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.0642] _cell_length_b [13.1497] _cell_length_c [7.5514] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [NdY2Sn3PdPt2] _chemical_formula_sum '[Nd2 Y4 Sn6 Pd2 Pt4]' _cell_volume [403.5701] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.0000 0.4108 1 Y Y1 4 0.0000 0.2043 0.7963 1 Sn Sn2 4 0.5000 0.1287 0.1265 1 Sn Sn3 2 0.5000 0.0000 0.7451 1 Pd Pd4 2 0.0000 0.0000 0.9965 1 Pt Pt5 4 0.5000 0.1698 0.5011 1 ]
ALEX_PBE
agm006076925
TbDy5Ru6
data_[Tb2Dy10Ru12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Dy 1.2200 1.7500 1.1310 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.8135] _cell_length_b [6.8124] _cell_length_c [14.3809] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [TbDy5Ru6] _chemical_formula_sum '[Tb2 Dy10 Ru12]' _cell_volume [471.5641] _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 Dy Dy1 4 0.0000 0.0000 0.3333 1 Dy Dy2 4 0.0000 0.5000 0.3331 1 Dy Dy3 2 0.0000 0.5000 0.0000 1 Ru Ru4 8 0.0000 0.2501 0.8331 1 Ru Ru5 4 0.0000 0.2495 0.5000 1 ]
ALEX_PBE
agm002245983
YbPt2
data_[Yb4Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.4090] _cell_length_b [5.4090] _cell_length_c [8.8719] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [YbPt2] _chemical_formula_sum '[Yb4 Pt8]' _cell_volume [224.7962] _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 0.3333 0.6667 0.0659 1 Pt Pt1 6 0.1695 0.8305 0.7500 1 Pt Pt2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004561356
La4Dy2Er2Tm
data_[La8Dy4Er4Tm2] 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 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.3968] _cell_length_b [5.1473] _cell_length_c [8.0493] _cell_angle_alpha [90.0000] _cell_angle_beta [108.5757] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La4Dy2Er2Tm] _chemical_formula_sum '[La8 Dy4 Er4 Tm2]' _cell_volume [604.6947] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0534 0.5000 0.3286 1 La La1 4 0.2237 0.0000 0.3315 1 Dy Dy2 4 0.1120 0.0000 0.6721 1 Er Er3 4 0.1676 0.5000 0.0001 1 Tm Tm4 2 0.0000 0.0000 0.0000 1 ]
OQMD
1230855
PrRe
data_[Pr1Re1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [2.9937] _cell_length_b [2.9937] _cell_length_c [5.4915] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [PrRe] _chemical_formula_sum '[Pr1 Re1]' _cell_volume [42.6235] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 1 0.6667 0.3333 0.5000 1 Re Re1 1 0.3333 0.6667 0.0000 1 ]
ALEX_PBE
agm003692850
Nd12Hg6Sb
data_[Nd36Hg18Sb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Hg 2.0000 1.5000 1.2450 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [13.7401] _cell_length_b [13.7401] _cell_length_c [12.7201] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Nd12Hg6Sb] _chemical_formula_sum '[Nd36 Hg18 Sb3]' _cell_volume [2079.6890] _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 18 0.0337 0.8229 0.3926 1 Nd Nd1 18 0.0417 0.8249 0.8863 1 Hg Hg2 18 0.0449 0.7840 0.6483 1 Sb Sb3 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001734125
HSeN2Cl
data_[H1Se1N2Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4310] _cell_length_b [4.4310] _cell_length_c [3.4839] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HSeN2Cl] _chemical_formula_sum '[H1 Se1 N2 Cl1]' _cell_volume [68.4009] _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 Se Se1 1 0.0000 0.0000 0.5000 1 N N2 2 0.0000 0.5000 0.0000 1 Cl Cl3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005462104
ZrZnCd4
data_[Zr4Zn4Cd16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.0737] _cell_length_b [8.0737] _cell_length_c [8.0737] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrZnCd4] _chemical_formula_sum '[Zr4 Zn4 Cd16]' _cell_volume [526.2844] _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 4 0.0000 0.0000 0.0000 1 Zn Zn1 4 0.2500 0.2500 0.2500 1 Cd Cd2 16 0.1255 0.1255 0.6255 1 ]
ALEX_PBE
agm001109540
LaTb3Rh
data_[La1Tb3Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tb 1.1000 1.7500 0.9815 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.4679] _cell_length_b [5.4679] _cell_length_c [5.4679] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LaTb3Rh] _chemical_formula_sum '[La1 Tb3 Rh1]' _cell_volume [163.4751] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 3 0.0000 0.0000 0.5000 1 La La1 1 0.5000 0.5000 0.5000 1 Rh Rh2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001595313
Tl2VCrAu
data_[Tl2V1Cr1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 V 1.6300 1.3500 0.7775 Cr 1.6600 1.4000 0.9400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3321] _cell_length_b [5.3321] _cell_length_c [5.1064] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tl2VCrAu] _chemical_formula_sum '[Tl2 V1 Cr1 Au1]' _cell_volume [145.1794] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.5000 0.0000 1 V V1 1 0.5000 0.5000 0.5000 1 Cr Cr2 1 0.0000 0.0000 0.5000 1 Au Au3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002621795
TaVSe3
data_[Ta1V1Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 V 1.6300 1.3500 0.7775 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7861] _cell_length_b [4.7861] _cell_length_c [4.7861] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TaVSe3] _chemical_formula_sum '[Ta1 V1 Se3]' _cell_volume [109.6319] _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 0.5000 0.5000 0.5000 1 V V1 1 0.0000 0.0000 0.0000 1 Se Se2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm006120761
Th6SiSe5
data_[Th12Si2Se10] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.3282] _cell_length_b [12.6703] _cell_length_c [7.2813] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4978] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Th6SiSe5] _chemical_formula_sum '[Th12 Si2 Se10]' _cell_volume [637.3022] _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 0.2437 0.1627 0.2440 1 Th Th1 4 0.2423 0.0000 0.7532 1 Si Si2 2 0.0000 0.0000 0.0000 1 Se Se3 4 0.0000 0.1689 0.5000 1 Se Se4 4 0.0000 0.3340 0.0000 1 Se Se5 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004473907
Cs2BBrF6
data_[Cs4B2Br2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 B 2.0400 0.8500 0.4100 Br 2.9600 1.1500 0.8825 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.6770] _cell_length_b [6.6770] _cell_length_c [8.9245] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cs2BBrF6] _chemical_formula_sum '[Cs4 B2 Br2 F12]' _cell_volume [397.8778] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.5000 0.2500 1 B B1 2 0.0000 0.0000 0.5000 1 Br Br2 2 0.0000 0.0000 0.0000 1 F F3 8 0.1592 0.1592 0.5000 1 F F4 4 0.0000 0.0000 0.2237 1 ]
ALEX_PBE
agm001516004
Mg2TaIO
data_[Mg2Ta1I1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ta 1.5000 1.4500 0.8200 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9749] _cell_length_b [3.9749] _cell_length_c [6.1456] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Mg2TaIO] _chemical_formula_sum '[Mg2 Ta1 I1 O1]' _cell_volume [97.0985] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.5000 0.0000 1 Ta Ta1 1 0.5000 0.5000 0.5000 1 I I2 1 0.0000 0.0000 0.5000 1 O O3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005549940
Tb15(PrNd)2
data_[Tb45Pr6Nd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [11.2711] _cell_length_b [11.2711] _cell_length_c [17.7091] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tb15(PrNd)2] _chemical_formula_sum '[Tb45 Pr6 Nd6]' _cell_volume [1948.3065] _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 -0.0000 0.3004 0.0000 1 Tb Tb1 18 0.0148 0.5074 0.1363 1 Tb Tb2 9 0.0000 0.5000 0.5000 1 Pr Pr3 6 0.0000 0.0000 0.0934 1 Nd Nd4 6 0.0000 0.0000 0.3272 1 ]
ALEX_PBE
agm004930693
Nd2MgHPd6
data_[Nd6Mg3H3Pd18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Mg 1.3100 1.5000 0.8600 H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.7918] _cell_length_b [5.7918] _cell_length_c [18.5341] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Nd2MgHPd6] _chemical_formula_sum '[Nd6 Mg3 H3 Pd18]' _cell_volume [538.4219] _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 6 0.0000 0.0000 0.2692 1 Mg Mg1 3 -0.0000 -0.0000 0.0000 1 Pd Pd2 18 0.0013 0.5006 0.2278 1 H H3 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm004903069
SrMn2WO8
data_[Sr2Mn4W2O16] 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 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.5458] _cell_length_b [6.2927] _cell_length_c [6.8448] _cell_angle_alpha [90.0000] _cell_angle_beta [101.2591] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [SrMn2WO8] _chemical_formula_sum '[Sr2 Mn4 W2 O16]' _cell_volume [318.7606] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1 Mn Mn1 4 0.0464 0.5000 0.2267 1 W W2 2 0.0000 0.0000 0.5000 1 O O3 8 0.0049 0.2160 0.7081 1 O O4 4 0.1571 0.5000 0.0045 1 O O5 4 0.2407 0.5000 0.4418 1 ]
ALEX_PBE
agm005547502
Na6Sr
data_[Na24Sr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sr 0.9500 2.0000 1.3200 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.2655] _cell_length_b [7.0466] _cell_length_c [14.0102] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Na6Sr] _chemical_formula_sum '[Na24 Sr4]' _cell_volume [1112.1814] _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 0.0656 0.0102 0.3081 1 Na Na1 4 0.0573 0.7500 0.0822 1 Na Na2 4 0.0986 0.2500 0.5208 1 Na Na3 4 0.1406 0.7500 0.8523 1 Na Na4 4 0.1897 0.2500 0.7598 1 Sr Sr5 4 0.2486 0.2500 0.0665 1 ]
ALEX_PBE
agm006098260
Th(Si2Ir3)2
data_[Th1Si4Ir6] 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 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [7.0537] _cell_length_b [7.0537] _cell_length_c [3.8954] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [Th(Si2Ir3)2] _chemical_formula_sum '[Th1 Si4 Ir6]' _cell_volume [167.8496] _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 [ Th Th0 1 0.0000 0.0000 0.0000 1 Si Si1 3 0.2007 0.4015 0.5000 1 Si Si2 1 0.6667 0.3333 0.0000 1 Ir Ir3 3 0.0641 0.5320 0.0000 1 Ir Ir4 3 0.3956 0.1978 0.5000 1 ]
ALEX_PBE
agm004355272
CrNi2As
data_[Cr3Ni6As3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Ni 1.9100 1.3500 0.7400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.6773] _cell_length_b [2.6773] _cell_length_c [23.9921] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CrNi2As] _chemical_formula_sum '[Cr3 Ni6 As3]' _cell_volume [148.9328] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 3 0.0000 0.0000 0.5000 1 Ni Ni1 6 0.0000 0.0000 0.2501 1 As As2 3 -0.0000 -0.0000 0.0000 1 ]
ALEX_PBE
agm004560469
HfSc2(CrC2)2
data_[Hf2Sc4Cr4C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Sc 1.3600 1.6000 0.8850 Cr 1.6600 1.4000 0.9400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.4792] _cell_length_b [3.1791] _cell_length_c [5.4452] _cell_angle_alpha [90.0000] _cell_angle_beta [110.1775] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [HfSc2(CrC2)2] _chemical_formula_sum '[Hf2 Sc4 Cr4 C8]' _cell_volume [202.7676] _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 0.0000 0.0000 1 Sc Sc1 4 0.1425 0.0000 0.5421 1 Cr Cr2 4 0.1715 0.5000 0.9806 1 C C3 4 0.0183 0.5000 0.6467 1 C C4 4 0.2165 0.0000 0.2139 1 ]
ALEX_PBE
agm001603802
CuSn2GeO
data_[Cu1Sn2Ge1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0516] _cell_length_b [5.0516] _cell_length_c [4.4498] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CuSn2GeO] _chemical_formula_sum '[Cu1 Sn2 Ge1 O1]' _cell_volume [113.5528] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 1 0.0000 0.0000 0.0000 1 Sn Sn1 2 0.0000 0.5000 0.0000 1 Ge Ge2 1 0.0000 0.0000 0.5000 1 O O3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004631409
LaPm3(PrY3)2
data_[La2Pm6Pr4Y12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.3061] _cell_length_b [10.9225] _cell_length_c [11.9094] _cell_angle_alpha [90.0000] _cell_angle_beta [100.1312] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LaPm3(PrY3)2] _chemical_formula_sum '[La2 Pm6 Pr4 Y12]' _cell_volume [807.5097] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.0000 1 Pm Pm1 4 0.0000 0.1669 0.5000 1 Pr Pr2 4 0.0000 0.3334 0.0000 1 Pm Pm3 2 0.0000 0.5000 0.5000 1 Y Y4 8 0.2490 0.3331 0.7481 1 Y Y5 4 0.2498 0.0000 0.7479 1 ]
ALEX_PBE
agm003949515
TcAgCl
data_[Tc1Ag1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Ag 1.9300 1.6000 1.0867 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.5068] _cell_length_b [4.5068] _cell_length_c [2.8624] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [TcAgCl] _chemical_formula_sum '[Tc1 Ag1 Cl1]' _cell_volume [50.3507] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 1 0.3333 0.6667 0.0000 1 Ag Ag1 1 0.0000 0.0000 0.5000 1 Cl Cl2 1 0.6667 0.3333 0.0000 1 ]
OQMD
31425
Mg17Al11P
data_[Mg34Al22P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.4905] _cell_length_b [14.9059] _cell_length_c [9.0285] _cell_angle_alpha [90.0000] _cell_angle_beta [125.2071] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Mg17Al11P] _chemical_formula_sum '[Mg34 Al22 P2]' _cell_volume [1153.5310] _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 0.0537 0.3427 0.3964 1 Mg Mg1 4 0.1586 0.8430 0.6047 1 Mg Mg2 4 0.1737 0.1747 0.0014 1 Mg Mg3 4 0.3034 0.3020 0.3204 1 Mg Mg4 4 0.4628 0.1459 0.0039 1 Mg Mg5 4 0.4836 0.1986 0.6840 1 Mg Mg6 2 0.1548 0.5000 0.6539 1 Mg Mg7 2 0.1836 0.5000 0.2874 1 Mg Mg8 2 0.3951 0.0000 0.7182 1 Mg Mg9 2 0.4972 0.5000 0.3415 1 Mg Mg10 2 0.4980 0.5000 0.9992 1 Al Al11 4 0.0028 0.1829 0.1885 1 Al Al12 4 0.2226 0.4094 0.9997 1 Al Al13 4 0.2737 0.9084 0.3637 1 Al Al14 4 0.3167 0.3162 0.8144 1 Al Al15 4 0.4127 0.4086 0.6381 1 Al Al16 2 0.3597 0.0000 0.1603 1 P P17 2 0.1831 0.0000 0.8095 1 ]
ALEX_PBE
agm004414931
Cr2FeP
data_[Cr8Fe4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.5819] _cell_length_b [5.5819] _cell_length_c [5.5819] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Cr2FeP] _chemical_formula_sum '[Cr8 Fe4 P4]' _cell_volume [173.9188] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 4 0.0000 0.0000 0.0000 1 Cr Cr1 4 0.2500 0.2500 0.7500 1 Fe Fe2 4 0.2500 0.2500 0.2500 1 P P3 4 0.0000 0.0000 0.5000 1 ]
OQMD
417130
RbBa2Tc
data_[Rb4Ba8Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ba 0.8900 2.1500 1.4900 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.6036] _cell_length_b [8.6036] _cell_length_c [8.6036] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [RbBa2Tc] _chemical_formula_sum '[Rb4 Ba8 Tc4]' _cell_volume [636.8555] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.0000 0.5000 1 Ba Ba1 8 0.2500 0.2500 0.2500 1 Tc Tc2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003441996
Pm4Pr2Dy
data_[Pm12Pr6Dy3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6538] _cell_length_b [3.6538] _cell_length_c [62.5609] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pm4Pr2Dy] _chemical_formula_sum '[Pm12 Pr6 Dy3]' _cell_volume [723.3103] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 6 0.0000 0.0000 0.2869 1 Pr Pr1 6 0.0000 0.0000 0.4281 1 Pm Pm2 6 0.0000 0.0000 0.8570 1 Dy Dy3 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003673402
Na5ZrS5
data_[Na10Zr2S10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zr 1.3300 1.5500 0.8600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.2157] _cell_length_b [5.3868] _cell_length_c [7.8368] _cell_angle_alpha [90.0000] _cell_angle_beta [108.1143] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na5ZrS5] _chemical_formula_sum '[Na10 Zr2 S10]' _cell_volume [530.2514] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.1827 0.5000 0.8613 1 Na Na1 4 0.1965 0.5000 0.3251 1 Na Na2 2 0.0000 0.0000 0.5000 1 Zr Zr3 2 0.0000 0.0000 0.0000 1 S S4 4 0.1392 0.0000 0.8341 1 S S5 4 0.1491 0.0000 0.3066 1 S S6 2 0.0000 0.5000 0.0000 1 ]
QE_TB
JQE-149084
BaI2
data_[Ba2I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.2968] _cell_length_b [5.7347] _cell_length_c [5.3033] _cell_angle_alpha [90.0000] _cell_angle_beta [97.6644] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [BaI2] _chemical_formula_sum '[Ba2 I4]' _cell_volume [310.3537] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.0000 1 I I1 4 0.1552 0.5000 0.8450 1 ]
ALEX_PBE
agm005523150
Sb3Se
data_[Sb12Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [6.4810] _cell_length_b [6.4810] _cell_length_c [11.5970] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Sb3Se] _chemical_formula_sum '[Sb12 Se4]' _cell_volume [421.8499] _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 [ Sb Sb0 6 0.0000 0.5000 0.0000 1 Sb Sb1 6 0.1776 0.3552 0.7500 1 Se Se2 2 0.0000 0.0000 0.0000 1 Se Se3 2 0.3333 0.6667 0.2500 1 ]
ALEX_PBE
agm004455020
RbSi
data_[Rb6Si6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [6.4626] _cell_length_b [12.5146] _cell_length_c [6.9823] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [RbSi] _chemical_formula_sum '[Rb6 Si6]' _cell_volume [564.7013] _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 [ Rb Rb0 4 0.0000 0.1828 0.8510 1 Rb Rb1 2 0.0000 0.5000 0.7168 1 Si Si2 4 0.0000 0.1761 0.3511 1 Si Si3 2 0.0000 0.0000 0.3768 1 ]
ALEX_PBE
agm006135474
Th6PtRh5
data_[Th12Pt2Rh10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.1531] _cell_length_b [12.3698] _cell_length_c [7.1266] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4241] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Th6PtRh5] _chemical_formula_sum '[Th12 Pt2 Rh10]' _cell_volume [594.6850] _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 0.2459 0.3306 0.7464 1 Th Th1 4 0.2442 0.5000 0.2508 1 Rh Rh2 4 0.0000 0.1636 0.5000 1 Rh Rh3 4 0.0000 0.3329 0.0000 1 Pt Pt4 2 0.0000 0.0000 0.0000 1 Rh Rh5 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004861973
Tm2ThUC4
data_[Tm2Th1U1C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Th 1.3000 1.8000 1.0800 U 1.3800 1.7500 0.9913 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.1499] _cell_length_b [3.6355] _cell_length_c [6.2851] _cell_angle_alpha [90.0000] _cell_angle_beta [109.8011] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Tm2ThUC4] _chemical_formula_sum '[Tm2 Th1 U1 C4]' _cell_volume [132.2155] _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 [ Tm Tm0 1 0.0000 0.0000 0.0000 1 Tm Tm1 1 0.0000 0.5000 0.5000 1 Th Th2 1 0.5000 0.5000 0.0000 1 U U3 1 0.5000 0.0000 0.5000 1 C C4 2 0.2670 0.0000 0.7260 1 C C5 2 0.2680 0.5000 0.2722 1 ]
MP
mp-675245
Bi6W4O21
data_[Bi6W4O21] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.0578] _cell_length_b [5.1007] _cell_length_c [18.6196] _cell_angle_alpha [87.4556] _cell_angle_beta [86.2652] _cell_angle_gamma [85.1215] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Bi6W4O21] _chemical_formula_sum '[Bi6 W4 O21]' _cell_volume [477.2367] _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 [ Bi Bi0 1 0.4517 0.4992 0.6918 1 Bi Bi1 1 0.5416 0.4543 0.9213 1 Bi Bi2 1 0.5548 0.5370 0.3232 1 Bi Bi3 1 0.6967 0.5627 0.1006 1 Bi Bi4 1 0.9238 0.9919 0.5986 1 Bi Bi5 1 0.9560 0.0059 0.4060 1 W W6 1 0.0776 0.0350 0.0246 1 W W7 1 0.1240 0.0835 0.2016 1 W W8 1 0.4503 0.5075 0.5062 1 W W9 1 0.9520 0.9648 0.7868 1 O O10 1 0.0728 0.2705 0.7459 1 O O11 1 0.0992 0.3051 0.0963 1 O O12 1 0.1176 0.8554 0.2815 1 O O13 1 0.1671 0.8129 0.6871 1 O O14 1 0.1767 0.7438 0.8369 1 O O15 1 0.1922 0.2329 0.9429 1 O O16 1 0.1957 0.8246 0.5172 1 O O17 1 0.2675 0.4442 0.4240 1 O O18 1 0.2715 0.3306 0.5829 1 O O19 1 0.3811 0.8133 0.0291 1 O O20 1 0.4752 0.1173 0.1876 1 O O21 1 0.6277 0.1341 0.3429 1 O O22 1 0.6605 0.6484 0.5838 1 O O23 1 0.6818 0.8209 0.7418 1 O O24 1 0.6966 0.2664 0.0183 1 O O25 1 0.7023 0.6723 0.4260 1 O O26 1 0.7136 0.2032 0.4977 1 O O27 1 0.7227 0.1217 0.8592 1 O O28 1 0.8791 0.7650 0.0008 1 O O29 1 0.9467 0.3822 0.2362 1 O O30 1 0.9920 0.8614 0.1329 1 ]
ALEX_PBE
agm005198337
NaDySeS
data_[Na3Dy3Se3S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Dy 1.2200 1.7500 1.1310 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.0631] _cell_length_b [4.0631] _cell_length_c [20.5357] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [NaDySeS] _chemical_formula_sum '[Na3 Dy3 Se3 S3]' _cell_volume [293.5941] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 3 0.0000 0.0000 0.4978 1 Dy Dy1 3 0.0000 0.0000 0.0039 1 Se Se2 3 0.0000 0.0000 0.2566 1 S S3 3 0.0000 0.0000 0.7418 1 ]
ALEX_PBE
agm004488327
Ba3Li2(CaAg2)2
data_[Ba3Li2Ca2Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.9433] _cell_length_b [4.9433] _cell_length_c [17.6047] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Ba3Li2(CaAg2)2] _chemical_formula_sum '[Ba3 Li2 Ca2 Ag4]' _cell_volume [372.5498] _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 2 0.0000 0.0000 0.2401 1 Ba Ba1 1 0.0000 0.0000 0.5000 1 Li Li2 2 0.3333 0.6667 0.6321 1 Ca Ca3 2 0.3333 0.6667 0.0640 1 Ag Ag4 2 0.3333 0.6667 0.3715 1 Ag Ag5 2 0.3333 0.6667 0.8761 1 ]
ALEX_PBE
agm004442928
BaH
data_[Ba8H8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/m] _cell_length_a [11.0836] _cell_length_b [11.0836] _cell_length_c [4.4186] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [83] _chemical_formula_structural [BaH] _chemical_formula_sum '[Ba8 H8]' _cell_volume [542.8119] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0711 0.3182 0.0000 1 Ba Ba1 4 0.2473 0.5874 0.5000 1 H H2 4 0.1279 0.5498 0.0000 1 H H3 4 0.1974 0.3550 0.5000 1 ]
ALEX_PBE
agm003376441
Pr3Zn3Ga8
data_[Pr6Zn6Ga16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.3163] _cell_length_b [10.1282] _cell_length_c [12.7948] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Pr3Zn3Ga8] _chemical_formula_sum '[Pr6 Zn6 Ga16]' _cell_volume [559.3423] _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 0.5000 0.3166 1 Pr Pr1 2 0.0000 0.5000 0.0000 1 Zn Zn2 4 0.0000 0.2877 0.5000 1 Zn Zn3 2 0.0000 0.0000 0.0000 1 Ga Ga4 8 0.0000 0.1295 0.3389 1 Ga Ga5 8 0.0000 0.2229 0.1384 1 ]
ALEX_PBE
agm003797183
ZnSiHg
data_[Zn2Si2Hg2] 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 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.7194] _cell_length_b [3.8996] _cell_length_c [11.1302] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [ZnSiHg] _chemical_formula_sum '[Zn2 Si2 Hg2]' _cell_volume [118.0330] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.0000 0.0000 0.3049 1 Si Si1 2 0.0000 0.0000 0.6969 1 Hg Hg2 2 0.0000 0.0000 0.9982 1 ]
ALEX_PBE
agm005710972
Ce2HgBr6
data_[Ce8Hg4Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Hg 2.0000 1.5000 1.2450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [17.7435] _cell_length_b [12.9312] _cell_length_c [7.6933] _cell_angle_alpha [90.0000] _cell_angle_beta [100.2466] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Ce2HgBr6] _chemical_formula_sum '[Ce8 Hg4 Br24]' _cell_volume [1737.0353] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 8 0.2276 0.4166 0.5299 1 Hg Hg1 4 0.0000 0.0148 0.7500 1 Br Br2 8 0.1283 0.4422 0.1844 1 Br Br3 8 0.1536 0.2189 0.5700 1 Br Br4 8 0.1902 0.0867 0.1041 1 ]
ALEX_PBE
agm004897201
Pa2BiPdO8
data_[Pa2Bi1Pd1O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Bi 2.0200 1.6000 1.0350 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [5.8039] _cell_length_b [5.8039] _cell_length_c [5.9369] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [Pa2BiPdO8] _chemical_formula_sum '[Pa2 Bi1 Pd1 O8]' _cell_volume [173.1920] _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 [ Pa Pa0 2 0.3333 0.6667 0.8794 1 Bi Bi1 1 0.0000 0.0000 0.5000 1 Pd Pd2 1 0.0000 0.0000 0.0000 1 O O3 6 0.0621 0.3371 0.1796 1 O O4 2 0.3333 0.6667 0.5620 1 ]
ALEX_PBE
agm003356697
La8Nd3Ho2
data_[La16Nd6Ho4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.7453] _cell_length_b [20.6898] _cell_length_c [5.9353] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [La8Nd3Ho2] _chemical_formula_sum '[La16 Nd6 Ho4]' _cell_volume [951.1341] _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 8 0.2043 0.3934 0.5000 1 La La1 4 0.0000 0.1356 0.0000 1 La La2 4 0.0000 0.3241 0.0000 1 Nd Nd3 4 0.2176 0.5000 0.0000 1 Nd Nd4 2 0.0000 0.0000 0.5000 1 Ho Ho5 4 0.0000 0.2416 0.5000 1 ]
ALEX_PBE
agm001908464
ScTaTiV
data_[Sc4Ta4Ti4V4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ta 1.5000 1.4500 0.8200 Ti 1.5400 1.4000 0.8517 V 1.6300 1.3500 0.7775 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6218] _cell_length_b [6.6218] _cell_length_c [6.6218] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ScTaTiV] _chemical_formula_sum '[Sc4 Ta4 Ti4 V4]' _cell_volume [290.3553] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.0000 1 Ta Ta1 4 0.0000 0.0000 0.5000 1 Ti Ti2 4 0.2500 0.2500 0.2500 1 V V3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm003758595
GaPdPt5
data_[Ga2Pd2Pt10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [5.4022] _cell_length_b [9.0288] _cell_length_c [4.8613] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [GaPdPt5] _chemical_formula_sum '[Ga2 Pd2 Pt10]' _cell_volume [237.1157] _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 0.5000 0.7964 1 Pd Pd1 2 0.0000 0.5000 0.2921 1 Pt Pt2 4 0.0000 0.2384 0.6046 1 Pt Pt3 4 0.2500 0.2500 0.1078 1 Pt Pt4 2 0.0000 0.0000 0.9561 1 ]
ALEX_PBE
agm001038783
NiPdW
data_[Ni4Pd4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Pd 2.2000 1.4000 0.8462 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [2.7110] _cell_length_b [14.0897] _cell_length_c [4.3635] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [NiPdW] _chemical_formula_sum '[Ni4 Pd4 W4]' _cell_volume [166.6735] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 4 0.0000 0.4514 0.2500 1 Pd Pd1 4 0.0000 0.2143 0.7500 1 W W2 4 0.0000 0.1056 0.2500 1 ]
QE_TB
JQE-143077
BaLaGa
data_[Ba1La1Ga1] 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 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [5.2918] _cell_length_b [5.2918] _cell_length_c [9.3135] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [BaLaGa] _chemical_formula_sum '[Ba1 La1 Ga1]' _cell_volume [260.8051] _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 0.4002 1 La La1 1 0.0000 0.0000 0.0000 1 Ga Ga2 1 0.0000 0.0000 0.7188 1 ]
ALEX_PBE
agm002885013
Y2TcS
data_[Y8Tc4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tc 1.9000 1.3500 0.7417 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.3167] _cell_length_b [7.3167] _cell_length_c [6.9054] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Y2TcS] _chemical_formula_sum '[Y8 Tc4 S4]' _cell_volume [369.6690] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 8 0.2424 0.2500 0.6250 1 Tc Tc1 4 0.0000 0.0000 0.0000 1 S S2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004530201
Dy2Al4ZnAg3
data_[Dy2Al4Zn1Ag3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.2354] _cell_length_b [4.2354] _cell_length_c [11.0319] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Dy2Al4ZnAg3] _chemical_formula_sum '[Dy2 Al4 Zn1 Ag3]' _cell_volume [197.8979] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.0000 0.5000 0.7451 1 Al Al1 2 0.0000 0.5000 0.3650 1 Al Al2 1 0.0000 0.0000 0.0000 1 Al Al3 1 0.5000 0.5000 0.0000 1 Zn Zn4 1 0.5000 0.5000 0.5000 1 Ag Ag5 2 0.0000 0.5000 0.1390 1 Ag Ag6 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001836327
AcTlGa
data_[Ac2Tl2Ga2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tl 1.6200 1.9000 1.3325 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.7992] _cell_length_b [3.7992] _cell_length_c [12.1757] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [AcTlGa] _chemical_formula_sum '[Ac2 Tl2 Ga2]' _cell_volume [175.7411] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.0000 0.0086 1 Tl Tl1 2 0.0000 0.0000 0.3100 1 Ga Ga2 2 0.0000 0.0000 0.6814 1 ]
ALEX_PBE
agm002459509
Zr3CrNi
data_[Zr3Cr1Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cr 1.6600 1.4000 0.9400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7659] _cell_length_b [4.7659] _cell_length_c [4.7659] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Zr3CrNi] _chemical_formula_sum '[Zr3 Cr1 Ni1]' _cell_volume [108.2495] _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 3 0.0000 0.0000 0.5000 1 Cr Cr1 1 0.0000 0.0000 0.0000 1 Ni Ni2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm006063445
Hf6CoPb3
data_[Hf12Co2Pb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Co 1.8800 1.3500 0.7683 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.9723] _cell_length_b [5.0883] _cell_length_c [10.0720] _cell_angle_alpha [90.0000] _cell_angle_beta [105.1470] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Hf6CoPb3] _chemical_formula_sum '[Hf12 Co2 Pb6]' _cell_volume [443.8472] _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 0.0642 0.2500 0.4165 1 Hf Hf1 2 0.1899 0.7500 0.1883 1 Hf Hf2 2 0.3151 0.7500 0.8056 1 Hf Hf3 2 0.3632 0.2500 0.3121 1 Hf Hf4 2 0.3638 0.2500 0.0047 1 Hf Hf5 2 0.4397 0.2500 0.6679 1 Co Co6 2 0.4056 0.7500 0.0844 1 Pb Pb7 2 0.0057 0.2500 0.1045 1 Pb Pb8 2 0.1172 0.2500 0.7202 1 Pb Pb9 2 0.2978 0.7500 0.4937 1 ]
ALEX_PBE
agm005594415
Pr5Y2Ho3
data_[Pr20Y8Ho12] 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 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.7632] _cell_length_b [14.8275] _cell_length_c [10.1952] _cell_angle_alpha [90.0000] _cell_angle_beta [121.8497] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Pr5Y2Ho3] _chemical_formula_sum '[Pr20 Y8 Ho12]' _cell_volume [1382.0947] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 8 0.2482 0.1209 0.2487 1 Pr Pr1 4 0.0000 0.2297 0.7500 1 Pr Pr2 4 0.0000 0.2694 0.2500 1 Pr Pr3 4 0.0000 0.4805 0.2500 1 Y Y4 8 0.1541 0.1215 0.5591 1 Ho Ho5 8 0.1558 0.3755 0.0594 1 Ho Ho6 4 0.0000 0.0209 0.7500 1 ]
ALEX_PBE
agm005024455
TbSmY3Tm
data_[Tb4Sm4Y12Tm4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.0371] _cell_length_b [15.1358] _cell_length_c [10.0864] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [TbSmY3Tm] _chemical_formula_sum '[Tb4 Sm4 Y12 Tm4]' _cell_volume [768.9950] _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 0.0000 0.5000 0.0000 1 Sm Sm1 4 0.0000 0.0008 0.2500 1 Y Y2 8 0.0000 0.1664 0.0002 1 Y Y3 4 0.0000 0.3326 0.2500 1 Tm Tm4 4 0.0000 0.3335 0.7500 1 ]
ALEX_PBE
agm005484558
Zr2AlNi3
data_[Zr2Al1Ni3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.1953] _cell_length_b [5.1953] _cell_length_c [4.4252] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Zr2AlNi3] _chemical_formula_sum '[Zr2 Al1 Ni3]' _cell_volume [103.4390] _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 0.3333 0.6667 0.0000 1 Al Al1 1 0.0000 0.0000 0.0000 1 Ni Ni2 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm001919149
LiVIrW
data_[Li4V4Ir4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 Ir 2.2000 1.3500 0.7650 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1051] _cell_length_b [6.1051] _cell_length_c [6.1051] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiVIrW] _chemical_formula_sum '[Li4 V4 Ir4 W4]' _cell_volume [227.5517] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 V V1 4 0.2500 0.2500 0.7500 1 Ir Ir2 4 0.2500 0.2500 0.2500 1 W W3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001491781
LiTa2NbO
data_[Li1Ta2Nb1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ta 1.5000 1.4500 0.8200 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2077] _cell_length_b [4.2077] _cell_length_c [4.3377] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiTa2NbO] _chemical_formula_sum '[Li1 Ta2 Nb1 O1]' _cell_volume [76.8002] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.5000 0.5000 1 Ta Ta1 2 0.0000 0.5000 0.0000 1 Nb Nb2 1 0.0000 0.0000 0.5000 1 O O3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004590082
HoGe2Sb2Pt7
data_[Ho2Ge4Sb4Pt14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Ge 2.0100 1.2500 0.7700 Sb 2.0500 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9603] _cell_length_b [3.9603] _cell_length_c [30.9792] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [HoGe2Sb2Pt7] _chemical_formula_sum '[Ho2 Ge4 Sb4 Pt14]' _cell_volume [485.8682] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.0000 0.0000 0.0000 1 Ge Ge1 4 0.0000 0.0000 0.3796 1 Sb Sb2 4 0.0000 0.0000 0.2123 1 Pt Pt3 8 0.0000 0.5000 0.0710 1 Pt Pt4 4 0.0000 0.0000 0.2999 1 Pt Pt5 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004929484
Ac2BeBPd6
data_[Ac6Be3B3Pd18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Be 1.5700 1.0500 0.5900 B 2.0400 0.8500 0.4100 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.9310] _cell_length_b [5.9310] _cell_length_c [18.3257] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ac2BeBPd6] _chemical_formula_sum '[Ac6 Be3 B3 Pd18]' _cell_volume [558.2706] _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 0.2274 1 Be Be1 3 -0.0000 -0.0000 0.5000 1 B B2 3 -0.0000 -0.0000 0.0000 1 Pd Pd3 18 0.0145 0.5073 0.2679 1 ]
OQMD
22500
BaZnF4
data_[Ba4Zn4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zn 1.6500 1.3500 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.8228] _cell_length_b [4.0202] _cell_length_c [13.4974] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [BaZnF4] _chemical_formula_sum '[Ba4 Zn4 F16]' _cell_volume [315.9565] _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 0.1299 0.7500 0.8666 1 Zn Zn1 4 0.1217 0.2500 0.6338 1 F F2 4 0.0975 0.7500 0.0577 1 F F3 4 0.1285 0.7500 0.6642 1 F F4 4 0.1307 0.7500 0.2525 1 F F5 4 0.1463 0.7500 0.4528 1 ]
ALEX_PBE
agm001578188
Ba2InNiPt
data_[Ba2In1Ni1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 In 1.7800 1.5500 0.9400 Ni 1.9100 1.3500 0.7400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.3695] _cell_length_b [6.3695] _cell_length_c [4.6637] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ba2InNiPt] _chemical_formula_sum '[Ba2 In1 Ni1 Pt1]' _cell_volume [189.2107] _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 2 0.0000 0.5000 0.0000 1 In In1 1 0.0000 0.0000 0.0000 1 Ni Ni2 1 0.0000 0.0000 0.5000 1 Pt Pt3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm002291841
Ba2InPbN
data_[Ba4In2Pb2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 In 1.7800 1.5500 0.9400 Pb 2.3300 1.8000 1.1225 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.7780] _cell_length_b [4.5971] _cell_length_c [9.7945] _cell_angle_alpha [90.0000] _cell_angle_beta [109.1341] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Ba2InPbN] _chemical_formula_sum '[Ba4 In2 Pb2 N2]' _cell_volume [330.8647] _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 0.1898 0.2500 0.9633 1 Ba Ba1 2 0.1925 0.2500 0.3659 1 In In2 2 0.4562 0.7500 0.2371 1 Pb Pb3 2 0.3048 0.7500 0.6913 1 N N4 2 0.1654 0.7500 0.1657 1 ]
ALEX_PBE
agm003707296
AcScO3
data_[Ac4Sc4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Sc 1.3600 1.6000 0.8850 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.7563] _cell_length_b [12.3274] _cell_length_c [4.0342] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [AcScO3] _chemical_formula_sum '[Ac4 Sc4 O12]' _cell_volume [286.2690] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.1498 0.0000 1 Sc Sc1 4 0.0000 0.3801 0.5000 1 O O2 4 0.0000 0.3483 0.0000 1 O O3 4 0.2407 0.0000 0.5000 1 O O4 4 0.2500 0.2500 0.5000 1 ]
MP
mp-866613
CsNa2Be6(BO3)5
data_[Cs2Na4Be12B10O30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Na 0.9300 1.8000 1.1600 Be 1.5700 1.0500 0.5900 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [13.9973] _cell_length_b [4.4501] _cell_length_c [10.8723] _cell_angle_alpha [90.0000] _cell_angle_beta [102.9923] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [CsNa2Be6(BO3)5] _chemical_formula_sum '[Cs2 Na4 Be12 B10 O30]' _cell_volume [659.8992] _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 2 0.0000 0.5404 0.0000 1 Na Na1 4 0.1879 0.0155 0.5436 1 Be Be2 4 0.0096 0.0399 0.6352 1 Be Be3 4 0.1397 0.5388 0.7031 1 Be Be4 4 0.2422 0.0529 0.0775 1 B B5 4 0.1597 0.0488 0.8363 1 B B6 4 0.1675 0.0209 0.2753 1 B B7 2 0.0000 0.5458 0.5000 1 O O8 4 0.0527 0.7043 0.6020 1 O O9 4 0.0923 0.0101 0.3358 1 O O10 4 0.1022 0.2010 0.7352 1 O O11 4 0.1543 0.0417 0.1468 1 O O12 4 0.1639 0.7403 0.8342 1 O O13 4 0.2127 0.2081 0.9380 1 O O14 4 0.2363 0.5103 0.6448 1 O O15 2 0.0000 0.2367 0.5000 1 ]
ALEX_PBE
agm001005392
UBiO
data_[U4Bi4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.3524] _cell_length_b [12.5508] _cell_length_c [6.1583] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [UBiO] _chemical_formula_sum '[U4 Bi4 O4]' _cell_volume [259.1130] _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 [ U U0 4 0.0000 0.0449 0.7500 1 Bi Bi1 4 0.0000 0.2253 0.2500 1 O O2 4 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002528625
MnMoRh3
data_[Mn1Mo1Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Mo 2.1600 1.4500 0.7750 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4125] _cell_length_b [4.4125] _cell_length_c [4.4125] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [MnMoRh3] _chemical_formula_sum '[Mn1 Mo1 Rh3]' _cell_volume [85.9138] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.5000 0.5000 0.5000 1 Mo Mo1 1 0.0000 0.0000 0.0000 1 Rh Rh2 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm001106751
LiEr3N
data_[Li1Er3N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Er 1.2400 1.7500 1.0300 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7974] _cell_length_b [4.7974] _cell_length_c [4.7974] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LiEr3N] _chemical_formula_sum '[Li1 Er3 N1]' _cell_volume [110.4125] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.5000 0.5000 1 Er Er1 3 0.0000 0.0000 0.5000 1 N N2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003434554
TbSc2In3
data_[Tb1Sc2In3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sc 1.3600 1.6000 0.8850 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5980] _cell_length_b [3.5980] _cell_length_c [11.0909] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TbSc2In3] _chemical_formula_sum '[Tb1 Sc2 In3]' _cell_volume [143.5810] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.5000 0.5000 0.5000 1 Sc Sc1 2 0.5000 0.5000 0.1579 1 In In2 2 0.0000 0.0000 0.3161 1 In In3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001597715
KCd2SbO
data_[K1Cd2Sb1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cd 1.6900 1.5500 1.0900 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5610] _cell_length_b [5.5610] _cell_length_c [7.1439] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KCd2SbO] _chemical_formula_sum '[K1 Cd2 Sb1 O1]' _cell_volume [220.9235] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.5000 1 Cd Cd1 2 0.0000 0.5000 0.0000 1 Sb Sb2 1 0.0000 0.0000 0.0000 1 O O3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001435983
Sc2MnNbCo
data_[Sc2Mn1Nb1Co1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Mn 1.5500 1.4000 0.6483 Nb 1.6000 1.4500 0.8200 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7804] _cell_length_b [4.7804] _cell_length_c [4.4316] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sc2MnNbCo] _chemical_formula_sum '[Sc2 Mn1 Nb1 Co1]' _cell_volume [101.2744] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.5000 0.0000 1 Mn Mn1 1 0.0000 0.0000 0.0000 1 Nb Nb2 1 0.0000 0.0000 0.5000 1 Co Co3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001993700
NbFePd2
data_[Nb3Fe3Pd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.8038] _cell_length_b [2.8038] _cell_length_c [28.2261] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NbFePd2] _chemical_formula_sum '[Nb3 Fe3 Pd6]' _cell_volume [192.1692] _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 [ Nb Nb0 3 0.0000 0.0000 0.0000 1 Fe Fe1 3 -0.0000 -0.0000 0.5000 1 Pd Pd2 6 0.0000 0.0000 0.9078 1 ]
ALEX_PBE
agm001844403
PmPuBi
data_[Pm2Pu2Bi2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pu 1.2800 1.7500 0.9675 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [4.1778] _cell_length_b [4.1778] _cell_length_c [10.2469] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [PmPuBi] _chemical_formula_sum '[Pm2 Pu2 Bi2]' _cell_volume [178.8523] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.0000 0.2724 1 Pu Pu1 2 0.0000 0.0000 0.9594 1 Bi Bi2 2 0.0000 0.0000 0.6182 1 ]
ALEX_PBE
agm005482929
CuRe2
data_[Cu2Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.3074] _cell_length_b [4.3074] _cell_length_c [5.2363] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [CuRe2] _chemical_formula_sum '[Cu2 Re4]' _cell_volume [84.1342] _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 [ Re Re0 2 0.0000 0.0000 0.0000 1 Cu Cu1 2 0.3333 0.6667 0.2500 1 Re Re2 2 0.3333 0.6667 0.7500 1 ]
OQMD
716539
Li2CrGa
data_[Li8Cr4Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1233] _cell_length_b [6.1233] _cell_length_c [6.1233] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Li2CrGa] _chemical_formula_sum '[Li8 Cr4 Ga4]' _cell_volume [229.5964] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 Li Li1 4 0.2500 0.2500 0.2500 1 Cr Cr2 4 0.0000 0.0000 0.0000 1 Ga Ga3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm004007145
AlIr2
data_[Al1Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0640] _cell_length_b [4.0640] _cell_length_c [2.9097] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AlIr2] _chemical_formula_sum '[Al1 Ir2]' _cell_volume [48.0565] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.0000 0.0000 0.0000 1 Ir Ir1 2 0.0000 0.5000 0.5000 1 ]
OQMD
1062912
GdAlNO
data_[Gd4Al4N4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Al 1.6100 1.2500 0.6750 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [5.1815] _cell_length_b [7.9239] _cell_length_c [4.9958] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [29] _chemical_formula_structural [GdAlNO] _chemical_formula_sum '[Gd4 Al4 N4 O4]' _cell_volume [205.1181] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 4 0.0106 0.3669 0.0297 1 Al Al1 4 0.0638 0.8869 0.9968 1 N N2 4 0.0065 0.6646 0.0299 1 O O3 4 0.1250 0.9484 0.6460 1 ]
ALEX_PBE
agm005704582
Sr3(HgPd2)4
data_[Sr24Hg32Pd64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [13.6292] _cell_length_b [13.6292] _cell_length_c [13.6292] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Sr3(HgPd2)4] _chemical_formula_sum '[Sr24 Hg32 Pd64]' _cell_volume [2531.6756] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 24 0.0000 0.0000 0.2673 1 Hg Hg1 24 0.0000 0.2500 0.2500 1 Hg Hg2 4 0.0000 0.0000 0.0000 1 Hg Hg3 4 0.0000 0.0000 0.5000 1 Pd Pd4 32 0.1246 0.1246 0.1246 1 Pd Pd5 32 0.1750 0.1750 0.3250 1 ]
ALEX_PBE
agm001432443
BaCrGeI2
data_[Ba1Cr1Ge1I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cr 1.6600 1.4000 0.9400 Ge 2.0100 1.2500 0.7700 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.7067] _cell_length_b [5.7067] _cell_length_c [4.9106] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaCrGeI2] _chemical_formula_sum '[Ba1 Cr1 Ge1 I2]' _cell_volume [159.9223] _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 0.5000 0.5000 0.5000 1 Cr Cr1 1 0.0000 0.0000 0.0000 1 Ge Ge2 1 0.0000 0.0000 0.5000 1 I I3 2 0.0000 0.5000 0.0000 1 ]
OQMD
746886
Hg2RhPb
data_[Hg8Rh4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Rh 2.2800 1.3500 0.7450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0206] _cell_length_b [7.0206] _cell_length_c [7.0206] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Hg2RhPb] _chemical_formula_sum '[Hg8 Rh4 Pb4]' _cell_volume [346.0442] _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 [ Hg Hg0 4 0.0000 0.0000 0.5000 1 Hg Hg1 4 0.2500 0.2500 0.2500 1 Rh Rh2 4 0.0000 0.0000 0.0000 1 Pb Pb3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm001561542
Ga2SbTeS
data_[Ga2Sb1Te1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4611] _cell_length_b [5.4611] _cell_length_c [4.9030] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ga2SbTeS] _chemical_formula_sum '[Ga2 Sb1 Te1 S1]' _cell_volume [146.2270] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 2 0.0000 0.5000 0.0000 1 Sb Sb1 1 0.0000 0.0000 0.0000 1 Te Te2 1 0.5000 0.5000 0.5000 1 S S3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003652988
Tb4SmTe5
data_[Tb8Sm2Te10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.3661] _cell_length_b [4.3661] _cell_length_c [31.3423] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Tb4SmTe5] _chemical_formula_sum '[Tb8 Sm2 Te10]' _cell_volume [597.4666] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.2069 1 Tb Tb1 4 0.0000 0.0000 0.4044 1 Sm Sm2 2 0.0000 0.0000 0.0000 1 Te Te3 4 0.0000 0.0000 0.1034 1 Te Te4 4 0.0000 0.0000 0.3046 1 Te Te5 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004994010
LaPmSm2Y
data_[La2Pm2Sm4Y2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pm 1.1300 1.8500 1.1100 Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [8.5026] _cell_length_b [6.5884] _cell_length_c [6.3287] _cell_angle_alpha [90.0000] _cell_angle_beta [95.7608] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [LaPmSm2Y] _chemical_formula_sum '[La2 Pm2 Sm4 Y2]' _cell_volume [352.7328] _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 0.5000 0.0000 0.0000 1 Pm Pm1 2 0.5000 0.4363 0.7500 1 Sm Sm2 4 0.1875 0.3132 0.2824 1 Y Y3 2 0.0000 0.1670 0.7500 1 ]
ALEX_PBE
agm005849427
Tl7Hg2Sb
data_[Tl14Hg4Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.2152] _cell_length_b [4.4812] _cell_length_c [11.3383] _cell_angle_alpha [90.0000] _cell_angle_beta [98.4905] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tl7Hg2Sb] _chemical_formula_sum '[Tl14 Hg4 Sb2]' _cell_volume [613.8463] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.0731 0.5000 0.8105 1 Tl Tl1 4 0.1313 0.0000 0.3042 1 Tl Tl2 4 0.2083 0.5000 0.0983 1 Tl Tl3 2 0.0000 0.5000 0.5000 1 Hg Hg4 4 0.1810 0.0000 0.6035 1 Sb Sb5 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003063241
MnTlF3
data_[Mn4Tl4F12] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.0044] _cell_length_b [4.2257] _cell_length_c [4.3254] _cell_angle_alpha [90.0000] _cell_angle_beta [94.4306] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [MnTlF3] _chemical_formula_sum '[Mn4 Tl4 F12]' _cell_volume [346.3204] _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 0.0664 0.5000 0.7704 1 Tl Tl1 4 0.1790 0.0000 0.2592 1 F F2 4 0.0497 0.5000 0.2682 1 F F3 4 0.0784 0.0000 0.7813 1 F F4 4 0.1781 0.5000 0.8724 1 ]
OQMD
564491
LuScNi
data_[Lu4Sc4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Sc 1.3600 1.6000 0.8850 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3193] _cell_length_b [6.3193] _cell_length_c [6.3193] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LuScNi] _chemical_formula_sum '[Lu4 Sc4 Ni4]' _cell_volume [252.3502] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Lu Lu0 4 0.0000 0.0000 0.0000 1 Sc Sc1 4 0.2500 0.2500 0.2500 1 Ni Ni2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002094847
LiHfO
data_[Li6Hf6O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Hf 1.3000 1.5500 0.8500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1374] _cell_length_b [3.1374] _cell_length_c [25.0615] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LiHfO] _chemical_formula_sum '[Li6 Hf6 O6]' _cell_volume [213.6344] _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 [ Li Li0 6 0.0000 0.0000 0.3616 1 Hf Hf1 6 0.0000 0.0000 0.1163 1 O O2 6 0.0000 0.0000 0.2780 1 ]
ALEX_PBE
agm001411625
TbNdGdHo
data_[Tb4Nd4Gd4Ho4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Nd 1.1400 1.8500 1.2765 Gd 1.2000 1.8000 1.0750 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.0794] _cell_length_b [8.0794] _cell_length_c [8.0794] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbNdGdHo] _chemical_formula_sum '[Tb4 Nd4 Gd4 Ho4]' _cell_volume [527.3969] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.2500 0.2500 0.2500 1 Nd Nd1 4 0.0000 0.0000 0.0000 1 Gd Gd2 4 0.0000 0.0000 0.5000 1 Ho Ho3 4 0.2500 0.2500 0.7500 1 ]