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OQMD
737440
Cd2AgSn
data_[Cd8Ag4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0984] _cell_length_b [7.0984] _cell_length_c [7.0984] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Cd2AgSn] _chemical_formula_sum '[Cd8 Ag4 Sn4]' _cell_volume [357.6685] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.0000 0.0000 0.5000 1 Cd Cd1 4 0.2500 0.2500 0.2500 1 Ag Ag2 4 0.0000 0.0000 0.0000 1 Sn Sn3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm004345483
TcOsPt2
data_[Tc2Os2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Os 2.2000 1.3000 0.6730 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.9161] _cell_length_b [3.9161] _cell_length_c [7.7823] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [TcOsPt2] _chemical_formula_sum '[Tc2 Os2 Pt4]' _cell_volume [119.3482] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 2 0.0000 0.0000 0.0000 1 Os Os1 2 0.0000 0.5000 0.2500 1 Pt Pt2 2 0.0000 0.0000 0.5000 1 Pt Pt3 2 0.0000 0.5000 0.7500 1 ]
ALEX_PBE
agm005083680
AcNpAlO6
data_[Ac1Np1Al1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Np 1.3600 1.7500 1.0000 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [5.3138] _cell_length_b [5.3138] _cell_length_c [5.4332] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [AcNpAlO6] _chemical_formula_sum '[Ac1 Np1 Al1 O6]' _cell_volume [132.8608] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 1 0.3333 0.6667 0.0000 1 Np Np1 1 0.6667 0.3333 0.5000 1 Al Al2 1 0.0000 0.0000 0.5000 1 O O3 6 0.3154 0.0272 0.7032 1 ]
ALEX_PBE
agm005182750
SmYZnAu
data_[Sm1Y1Zn1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.6465] _cell_length_b [3.6465] _cell_length_c [7.1591] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [SmYZnAu] _chemical_formula_sum '[Sm1 Y1 Zn1 Au1]' _cell_volume [95.1968] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 1 0.0000 0.0000 0.8542 1 Y Y1 1 0.0000 0.0000 0.3580 1 Zn Zn2 1 0.5000 0.5000 0.5986 1 Au Au3 1 0.5000 0.5000 0.1172 1 ]
ALEX_PBE
agm004079119
SrY2Re
data_[Sr2Y4Re2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Y 1.2200 1.8000 1.0400 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.4923] _cell_length_b [4.8664] _cell_length_c [15.0648] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [SrY2Re] _chemical_formula_sum '[Sr2 Y4 Re2]' _cell_volume [256.0269] _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 0.5000 0.1714 1 Y Y1 2 0.0000 0.0000 0.9951 1 Y Y2 2 0.0000 0.5000 0.8444 1 Re Re3 2 0.0000 0.0000 0.4891 1 ]
ALEX_PBE
agm004046411
Zr2ReBr
data_[Zr4Re2Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Re 1.9000 1.3500 0.7125 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.1873] _cell_length_b [5.1658] _cell_length_c [7.3913] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Zr2ReBr] _chemical_formula_sum '[Zr4 Re2 Br2]' _cell_volume [159.8802] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.5000 0.2601 1 Re Re1 2 0.0000 0.0000 0.0000 1 Br Br2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005492650
MnRe3
data_[Mn4Re12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.4593] _cell_length_b [9.4217] _cell_length_c [4.3908] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [MnRe3] _chemical_formula_sum '[Mn4 Re12]' _cell_volume [225.8472] _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 0.4188 0.2500 1 Re Re1 8 0.2425 0.3363 0.7500 1 Re Re2 4 0.0000 0.0854 0.7500 1 ]
ALEX_PBE
agm005988253
La3TbIr8
data_[La9Tb3Ir24] 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 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [5.4485] _cell_length_b [5.4485] _cell_length_c [26.6662] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [La3TbIr8] _chemical_formula_sum '[La9 Tb3 Ir24]' _cell_volume [685.5681] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 0.0000 0.0000 0.0000 1 Tb Tb1 3 0.0000 0.0000 0.1251 1 La La2 3 0.0000 0.0000 0.5000 1 La La3 3 0.0000 0.0000 0.6249 1 Ir Ir4 9 0.0007 0.5003 0.0636 1 Ir Ir5 9 0.1673 0.3345 0.8947 1 Ir Ir6 3 0.0000 0.0000 0.3124 1 Ir Ir7 3 0.0000 0.0000 0.8122 1 ]
ALEX_PBE
agm005724289
Tb9Y11Th4
data_[Tb18Y22Th8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [16.8265] _cell_length_b [25.3384] _cell_length_c [3.7161] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Tb9Y11Th4] _chemical_formula_sum '[Tb18 Y22 Th8]' _cell_volume [1584.3690] _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 8 0.1016 0.2357 0.0000 1 Tb Tb1 8 0.1387 0.4267 0.0000 1 Tb Tb2 2 0.0000 0.0000 0.0000 1 Y Y3 8 0.2269 0.3192 0.5000 1 Y Y4 4 0.0000 0.1365 0.5000 1 Y Y5 4 0.0000 0.3406 0.5000 1 Y Y6 4 0.2170 0.0000 0.5000 1 Y Y7 2 0.0000 0.5000 0.5000 1 Th Th8 8 0.1547 0.0999 0.0000 1 ]
ALEX_PBE
agm001005250
PdPbO
data_[Pd4Pb4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.7417] _cell_length_b [3.5409] _cell_length_c [7.5683] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [PdPbO] _chemical_formula_sum '[Pd4 Pb4 O4]' _cell_volume [234.2626] _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 [ Pd Pd0 4 0.1272 0.7500 0.9527 1 Pb Pb1 4 0.0057 0.7500 0.2926 1 O O2 4 0.1221 0.2500 0.4392 1 ]
ALEX_PBE
agm004448478
CaOs
data_[Ca8Os8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [10.6101] _cell_length_b [10.6101] _cell_length_c [4.1798] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [CaOs] _chemical_formula_sum '[Ca8 Os8]' _cell_volume [470.5317] _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 [ Ca Ca0 8 0.0000 0.2778 0.5000 1 Os Os1 8 0.2137 0.2137 0.0000 1 ]
ALEX_PBE
agm004022327
LiTcIr2
data_[Li2Tc2Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tc 1.9000 1.3500 0.7417 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8841] _cell_length_b [3.8841] _cell_length_c [7.3312] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [LiTcIr2] _chemical_formula_sum '[Li2 Tc2 Ir4]' _cell_volume [110.5991] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.0000 1 Tc Tc1 2 0.0000 0.0000 0.5000 1 Ir Ir2 4 0.0000 0.5000 0.2500 1 ]
ALEX_SCAN
agm003952849
ScPt2Pb
data_[Sc2Pt4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Pt 2.2800 1.3500 0.8050 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.1220] _cell_length_b [4.1220] _cell_length_c [8.4296] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [ScPt2Pb] _chemical_formula_sum '[Sc2 Pt4 Pb2]' _cell_volume [143.2227] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.5000 0.2500 1 Pt Pt1 2 0.0000 0.0000 0.5000 1 Pt Pt2 2 0.0000 0.5000 0.7500 1 Pb Pb3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004894974
SrTb(H4Rh)2
data_[Sr3Tb3H24Rh6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Tb 1.1000 1.7500 0.9815 H 2.2000 0.2500 0.0000 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.0350] _cell_length_b [5.0350] _cell_length_c [17.9662] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [SrTb(H4Rh)2] _chemical_formula_sum '[Sr3 Tb3 H24 Rh6]' _cell_volume [394.4477] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 3 -0.0000 0.0000 0.5000 1 Tb Tb1 3 0.0000 0.0000 0.0000 1 H H2 18 0.0412 0.6135 0.0543 1 H H3 6 0.0000 0.0000 0.1969 1 Rh Rh4 6 0.0000 0.0000 0.2872 1 ]
ALEX_PBE
agm003453294
Tb(SbSe2)2
data_[Tb4Sb8Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.2950] _cell_length_b [13.2846] _cell_length_c [13.4878] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Tb(SbSe2)2] _chemical_formula_sum '[Tb4 Sb8 Se16]' _cell_volume [769.5766] _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 0.3777 0.7500 1 Sb Sb1 8 0.0000 0.1255 0.5608 1 Se Se2 8 0.0000 0.2235 0.1232 1 Se Se3 4 0.0000 0.0213 0.7500 1 Se Se4 4 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003382353
Nd3Y5Tm4
data_[Nd6Y10Tm8] 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 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.7208] _cell_length_b [5.6997] _cell_length_c [8.7375] _cell_angle_alpha [90.0000] _cell_angle_beta [116.3828] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd3Y5Tm4] _chemical_formula_sum '[Nd6 Y10 Tm8]' _cell_volume [790.5944] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.1845 0.0000 0.7283 1 Nd Nd1 2 0.0000 0.5000 0.5000 1 Y Y2 4 0.0944 0.5000 0.9380 1 Y Y3 4 0.1626 0.5000 0.3952 1 Y Y4 2 0.0000 0.0000 0.5000 1 Tm Tm5 4 0.0386 0.0000 0.1967 1 Tm Tm6 4 0.2099 0.0000 0.1435 1 ]
ALEX_PBE
agm003310880
Er2Co3C2
data_[Er4Co6C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Co 1.8800 1.3500 0.7683 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.2967] _cell_length_b [3.2397] _cell_length_c [6.4264] _cell_angle_alpha [90.0000] _cell_angle_beta [115.8890] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Er2Co3C2] _chemical_formula_sum '[Er4 Co6 C4]' _cell_volume [174.1299] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.1296 0.0000 0.2759 1 Co Co1 4 0.1482 0.5000 0.9127 1 Co Co2 2 0.0000 0.5000 0.5000 1 C C3 4 0.1544 0.0000 0.7392 1 ]
ALEX_PBE
agm002866179
NaCdAu2
data_[Na4Cd4Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cd 1.6900 1.5500 1.0900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.1409] _cell_length_b [4.1409] _cell_length_c [20.0447] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [NaCdAu2] _chemical_formula_sum '[Na4 Cd4 Au8]' _cell_volume [343.7112] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.5000 1 Cd Cd1 4 0.0000 0.0000 0.0000 1 Au Au2 8 0.2448 0.2500 0.1250 1 ]
QE_TB
JQE-826144
VPt2
data_[V1Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [4.3626] _cell_length_b [3.4901] _cell_length_c [4.8205] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [VPt2] _chemical_formula_sum '[V1 Pt2]' _cell_volume [73.3967] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 1 0.4000 0.0000 0.0000 1 Pt Pt1 1 0.0000 0.0000 0.0000 1 Pt Pt2 1 0.0000 0.0000 0.4000 1 ]
ALEX_PBE
agm005992654
Nd(AgBr2)3
data_[Nd2Ag6Br12] 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 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.6679] _cell_length_b [8.3330] _cell_length_c [8.2615] _cell_angle_alpha [90.0000] _cell_angle_beta [124.2452] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd(AgBr2)3] _chemical_formula_sum '[Nd2 Ag6 Br12]' _cell_volume [777.8074] _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 0.0000 1 Ag Ag1 4 0.2500 0.2500 0.0000 1 Ag Ag2 2 0.0000 0.5000 0.5000 1 Br Br3 8 0.0229 0.2467 0.7708 1 Br Br4 4 0.2479 0.5000 0.7073 1 ]
OQMD
742308
Mg2GaRe
data_[Mg8Ga4Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ga 1.8100 1.3000 0.7600 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3916] _cell_length_b [6.3916] _cell_length_c [6.3916] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Mg2GaRe] _chemical_formula_sum '[Mg8 Ga4 Re4]' _cell_volume [261.1085] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.5000 1 Mg Mg1 4 0.2500 0.2500 0.2500 1 Ga Ga2 4 0.2500 0.2500 0.7500 1 Re Re3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003746900
CeBeH4
data_[Ce4Be4H16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Be 1.5700 1.0500 0.5900 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [4.3905] _cell_length_b [4.3905] _cell_length_c [11.5624] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [CeBeH4] _chemical_formula_sum '[Ce4 Be4 H16]' _cell_volume [222.8814] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.0000 0.5000 1 Be Be1 4 0.0000 0.0000 0.0000 1 H H2 16 0.0000 0.2114 0.3152 1 ]
ALEX_PBE
agm001368245
NaLuZnHg
data_[Na4Lu4Zn4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Lu 1.2700 1.7500 1.0010 Zn 1.6500 1.3500 0.8800 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1110] _cell_length_b [7.1110] _cell_length_c [7.1110] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaLuZnHg] _chemical_formula_sum '[Na4 Lu4 Zn4 Hg4]' _cell_volume [359.5816] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.2500 0.2500 0.2500 1 Lu Lu1 4 0.2500 0.2500 0.7500 1 Zn Zn2 4 0.0000 0.0000 0.0000 1 Hg Hg3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002723512
ZrPCl2
data_[Zr4P4Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 P 2.1900 1.0000 0.5500 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5728] _cell_length_b [6.5728] _cell_length_c [6.5728] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ZrPCl2] _chemical_formula_sum '[Zr4 P4 Cl8]' _cell_volume [283.9545] _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 0.5000 1 P P1 4 0.0000 0.0000 0.0000 1 Cl Cl2 8 0.2500 0.2500 0.2500 1 ]
QE_TB
JQE-800613
TaTc
data_[Ta2Tc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.1660] _cell_length_b [4.5763] _cell_length_c [4.3327] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [TaTc] _chemical_formula_sum '[Ta2 Tc2]' _cell_volume [62.7736] _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 [ Ta Ta0 2 0.0000 0.0000 0.5000 1 Tc Tc1 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001254529
Sm12Ga3H5
data_[Sm96Ga24H40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ga 1.8100 1.3000 0.7600 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [15.6493] _cell_length_b [15.6493] _cell_length_c [15.6493] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Sm12Ga3H5] _chemical_formula_sum '[Sm96 Ga24 H40]' _cell_volume [3832.4915] _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 [ Sm Sm0 96 0.0378 0.0587 0.6521 1 Ga Ga1 24 0.0000 0.2500 0.1250 1 H H2 24 0.0000 0.2500 0.3750 1 H H3 16 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003433577
Sr2BN3
data_[Sr16B8N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 B 2.0400 0.8500 0.4100 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [7.2340] _cell_length_b [9.0520] _cell_length_c [10.3205] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Sr2BN3] _chemical_formula_sum '[Sr16 B8 N24]' _cell_volume [675.8047] _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 8 0.2026 0.0000 0.0000 1 Sr Sr1 8 0.2500 0.2500 0.2500 1 B B2 8 0.0000 0.0000 0.3493 1 N N3 16 0.0000 0.1432 0.4252 1 N N4 8 0.0000 0.0000 0.2095 1 ]
ALEX_PBE
agm005701285
LaAlGe2
data_[La4Al4Ge8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Al 1.6100 1.2500 0.6750 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [22.2289] _cell_length_b [4.2151] _cell_length_c [4.2302] _cell_angle_alpha [90.0000] _cell_angle_beta [100.5599] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [LaAlGe2] _chemical_formula_sum '[La4 Al4 Ge8]' _cell_volume [389.6429] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.2501 0.5000 0.9392 1 La La1 2 0.4962 0.5000 0.1863 1 Al Al2 2 0.1235 0.5000 0.3055 1 Al Al3 2 0.3732 0.5000 0.5689 1 Ge Ge4 2 0.0596 0.5000 0.7439 1 Ge Ge5 2 0.1876 0.0000 0.4023 1 Ge Ge6 2 0.3026 0.0000 0.4774 1 Ge Ge7 2 0.4449 0.0000 0.6435 1 ]
JARVIS-DFT
JVASP-132247
Mn28Pt
data_[Mn56Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [8.5799] _cell_length_b [8.5799] _cell_length_c [8.5799] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [Mn28Pt] _chemical_formula_sum '[Mn56 Pt2]' _cell_volume [631.5998] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 24 0.0379 0.3563 0.3563 1 Mn Mn1 24 0.0896 0.0896 0.2845 1 Mn Mn2 8 0.1836 0.1836 0.8164 1 Pt Pt3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004659258
Pm3Sm6Ho2Th
data_[Pm6Sm12Ho4Th2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sm 1.1700 1.8500 1.2290 Ho 1.2300 1.7500 1.0410 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.2573] _cell_length_b [10.8203] _cell_length_c [12.0178] _cell_angle_alpha [90.0000] _cell_angle_beta [99.9919] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm3Sm6Ho2Th] _chemical_formula_sum '[Pm6 Sm12 Ho4 Th2]' _cell_volume [801.3291] _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 4 0.0000 0.1669 0.5000 1 Pm Pm1 2 0.0000 0.5000 0.5000 1 Sm Sm2 8 0.2478 0.1651 0.2463 1 Sm Sm3 4 0.2474 0.0000 0.7536 1 Ho Ho4 4 0.0000 0.3333 0.0000 1 Th Th5 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003105848
La3CdN
data_[La12Cd4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cd 1.6900 1.5500 1.0900 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.8953] _cell_length_b [5.3997] _cell_length_c [9.0211] _cell_angle_alpha [90.0000] _cell_angle_beta [111.9624] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La3CdN] _chemical_formula_sum '[La12 Cd4 N4]' _cell_volume [537.3911] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.1082 0.0000 0.1948 1 La La1 4 0.1385 0.5000 0.9281 1 La La2 4 0.1476 0.0000 0.6714 1 Cd Cd3 4 0.1009 0.5000 0.4370 1 N N4 4 0.1230 0.0000 0.9263 1 ]
OQMD
434099
Zn2WO4
data_[Zn16W8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.6687] _cell_length_b [8.6687] _cell_length_c [8.6687] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Zn2WO4] _chemical_formula_sum '[Zn16 W8 O32]' _cell_volume [651.4191] _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 [ Zn Zn0 16 0.1250 0.1250 0.1250 1 W W1 8 0.0000 0.0000 0.5000 1 O O2 32 0.1210 0.1210 0.8790 1 ]
ALEX_PBE
agm001303811
CaTbInPt
data_[Ca4Tb4In4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tb 1.1000 1.7500 0.9815 In 1.7800 1.5500 0.9400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2770] _cell_length_b [7.2770] _cell_length_c [7.2770] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaTbInPt] _chemical_formula_sum '[Ca4 Tb4 In4 Pt4]' _cell_volume [385.3526] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.2500 0.2500 0.2500 1 Tb Tb1 4 0.2500 0.2500 0.7500 1 In In2 4 0.0000 0.0000 0.5000 1 Pt Pt3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002541068
CrSe3N
data_[Cr1Se3N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.3192] _cell_length_b [4.3192] _cell_length_c [4.3192] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CrSe3N] _chemical_formula_sum '[Cr1 Se3 N1]' _cell_volume [80.5790] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.0000 0.0000 0.0000 1 Se Se1 3 0.0000 0.5000 0.5000 1 N N2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003689932
Ac6AsSe12
data_[Ac18As3Se36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [13.0428] _cell_length_b [13.0428] _cell_length_c [12.8320] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Ac6AsSe12] _chemical_formula_sum '[Ac18 As3 Se36]' _cell_volume [1890.4438] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 18 0.0504 0.7738 0.6379 1 As As1 3 0.0000 0.0000 0.0000 1 Se Se2 18 0.0377 0.8199 0.4017 1 Se Se3 18 0.0782 0.8715 0.8834 1 ]
ALEX_PBE
agm001169107
Nd5(Sm4Hf)3
data_[Nd40Sm96Hf24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Hf 1.3000 1.5500 0.8500 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [18.2683] _cell_length_b [18.2683] _cell_length_c [18.2683] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Nd5(Sm4Hf)3] _chemical_formula_sum '[Nd40 Sm96 Hf24]' _cell_volume [6096.6665] _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 [ Nd Nd0 24 0.0000 0.2500 0.3750 1 Nd Nd1 16 0.0000 0.0000 0.0000 1 Sm Sm2 96 0.0118 0.0883 0.6497 1 Hf Hf3 24 0.0000 0.2500 0.1250 1 ]
ALEX_PBE
agm004029901
NiOsBr2
data_[Ni2Os2Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Os 2.2000 1.3000 0.6730 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.6099] _cell_length_b [3.6099] _cell_length_c [12.1483] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [NiOsBr2] _chemical_formula_sum '[Ni2 Os2 Br4]' _cell_volume [158.3050] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 2 0.0000 0.0000 0.5000 1 Os Os1 2 0.0000 0.5000 0.2500 1 Br Br2 2 0.0000 0.0000 0.0000 1 Br Br3 2 0.0000 0.5000 0.7500 1 ]
OQMD
1566272
LiCaCdAu2
data_[Li2Ca2Cd2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Cd 1.6900 1.5500 1.0900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.0490] _cell_length_b [4.0490] _cell_length_c [13.2990] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [LiCaCdAu2] _chemical_formula_sum '[Li2 Ca2 Cd2 Au4]' _cell_volume [218.0249] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.7500 1 Ca Ca1 2 0.0000 0.0000 0.0000 1 Cd Cd2 2 0.0000 0.5000 0.2500 1 Au Au3 4 0.0000 0.0000 0.3965 1 ]
ALEX_PBE
agm002182754
Mn(InS2)2
data_[Mn1In2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 In 1.7800 1.5500 0.9400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.9762] _cell_length_b [3.9762] _cell_length_c [12.5322] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [Mn(InS2)2] _chemical_formula_sum '[Mn1 In2 S4]' _cell_volume [171.5877] _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 0.0000 0.0000 0.3044 1 In In1 1 0.3333 0.6667 0.6065 1 In In2 1 0.6667 0.3333 0.9248 1 S S3 1 0.0000 0.0000 0.0077 1 S S4 1 0.0000 0.0000 0.5040 1 S S5 1 0.6667 0.3333 0.2582 1 S S6 1 0.6667 0.3333 0.7264 1 ]
ALEX_PBE
agm003491528
Ac6MgIn2
data_[Ac12Mg2In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Mg 1.3100 1.5000 0.8600 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.6578] _cell_length_b [8.0175] _cell_length_c [16.9646] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ac6MgIn2] _chemical_formula_sum '[Ac12 Mg2 In4]' _cell_volume [769.5456] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 8 0.0000 0.2509 0.1672 1 Ac Ac1 4 0.0000 0.2478 0.5000 1 Mg Mg2 2 0.0000 0.0000 0.0000 1 In In3 4 0.0000 0.0000 0.3328 1 ]
ALEX_PBE
agm005468423
Ba2Cl
data_[Ba8Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.7640] _cell_length_b [4.3278] _cell_length_c [9.2819] _cell_angle_alpha [90.0000] _cell_angle_beta [90.3637] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ba2Cl] _chemical_formula_sum '[Ba8 Cl4]' _cell_volume [593.0638] _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 0.2313 0.5000 0.7300 1 Ba Ba1 2 0.0000 0.0000 0.0000 1 Ba Ba2 2 0.0000 0.0000 0.5000 1 Cl Cl3 4 0.1533 0.5000 0.0577 1 ]
ALEX_PBE
agm001119523
Hf2VPt
data_[Hf2V1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 V 1.6300 1.3500 0.7775 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2991] _cell_length_b [3.2991] _cell_length_c [6.5742] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Hf2VPt] _chemical_formula_sum '[Hf2 V1 Pt1]' _cell_volume [71.5537] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 2 0.5000 0.5000 0.2442 1 V V1 1 0.0000 0.0000 0.0000 1 Pt Pt2 1 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm005471932
TlPAu4
data_[Tl4P4Au16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 P 2.1900 1.0000 0.5500 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7277] _cell_length_b [7.7277] _cell_length_c [7.7277] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TlPAu4] _chemical_formula_sum '[Tl4 P4 Au16]' _cell_volume [461.4785] _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 [ Tl Tl0 4 0.2500 0.2500 0.2500 1 P P1 4 0.0000 0.0000 0.0000 1 Au Au2 16 0.1253 0.1253 0.6253 1 ]
ALEX_PBE
agm005135493
Y2Zn2AgPd5
data_[Y4Zn4Ag2Pd10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.6126] _cell_length_b [9.6126] _cell_length_c [3.8558] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Y2Zn2AgPd5] _chemical_formula_sum '[Y4 Zn4 Ag2 Pd10]' _cell_volume [356.2775] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.1784 0.3216 0.0000 1 Zn Zn1 4 0.1191 0.6191 0.0000 1 Ag Ag2 2 0.0000 0.0000 0.0000 1 Pd Pd3 8 0.0692 0.7941 0.5000 1 Pd Pd4 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm001207852
Pa2HgGe
data_[Pa2Hg1Ge1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Hg 2.0000 1.5000 1.2450 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6170] _cell_length_b [4.6170] _cell_length_c [4.3581] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pa2HgGe] _chemical_formula_sum '[Pa2 Hg1 Ge1]' _cell_volume [92.9010] _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 0.0000 0.5000 0.0000 1 Hg Hg1 1 0.5000 0.5000 0.5000 1 Ge Ge2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002309409
PrRh5
data_[Pr2Rh10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.0323] _cell_length_b [12.3373] _cell_length_c [4.0052] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [PrRh5] _chemical_formula_sum '[Pr2 Rh10]' _cell_volume [199.2485] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.0000 0.0000 1 Rh Rh1 4 0.0000 0.1794 0.5000 1 Rh Rh2 4 0.0000 0.3227 0.0000 1 Rh Rh3 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm003985678
SrCr2Mo
data_[Sr2Cr4Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cr 1.6600 1.4000 0.9400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [7.7850] _cell_length_b [3.9027] _cell_length_c [6.3179] _cell_angle_alpha [90.0000] _cell_angle_beta [112.0035] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [SrCr2Mo] _chemical_formula_sum '[Sr2 Cr4 Mo2]' _cell_volume [177.9714] _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 0.2568 0.0000 0.7582 1 Cr Cr1 2 0.0653 0.0000 0.1799 1 Cr Cr2 2 0.2410 0.5000 0.2302 1 Mo Mo3 2 0.4369 0.0000 0.3317 1 ]
ALEX_PBE
agm005589198
BaCd10Hg
data_[Ba1Cd10Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [5.0277] _cell_length_b [5.9526] _cell_length_c [10.6582] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [BaCd10Hg] _chemical_formula_sum '[Ba1 Cd10 Hg1]' _cell_volume [318.9815] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1 Cd Cd1 4 0.5000 0.2405 0.2379 1 Cd Cd2 2 0.0000 0.0000 0.3482 1 Cd Cd3 2 0.0000 0.5000 0.2098 1 Cd Cd4 1 0.5000 0.0000 0.5000 1 Cd Cd5 1 0.5000 0.5000 0.0000 1 Hg Hg6 1 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005084334
AcTlCdBr6
data_[Ac2Tl2Cd2Br12] 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 Cd 1.6900 1.5500 1.0900 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [7.5885] _cell_length_b [7.5885] _cell_length_c [14.4810] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [AcTlCdBr6] _chemical_formula_sum '[Ac2 Tl2 Cd2 Br12]' _cell_volume [722.1650] _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 0.3333 0.6667 0.2500 1 Tl Tl1 2 0.0000 0.0000 0.0000 1 Cd Cd2 2 0.3333 0.6667 0.7500 1 Br Br3 12 0.0228 0.3746 0.6349 1 ]
ALEX_PBE
agm005944926
Sr2ErRh9
data_[Sr6Er3Rh27] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Er 1.2400 1.7500 1.0300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.3248] _cell_length_b [5.3248] _cell_length_c [26.7816] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sr2ErRh9] _chemical_formula_sum '[Sr6 Er3 Rh27]' _cell_volume [657.6096] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 6 0.0000 0.0000 0.1407 1 Er Er1 3 0.0000 0.0000 0.0000 1 Rh Rh2 18 0.0041 0.5021 0.0791 1 Rh Rh3 6 0.0000 0.0000 0.3324 1 Rh Rh4 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm003351300
K3Hg2Cl7
data_[K6Hg4Cl14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Hg 2.0000 1.5000 1.2450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.4883] _cell_length_b [25.9671] _cell_length_c [5.3207] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [K3Hg2Cl7] _chemical_formula_sum '[K6 Hg4 Cl14]' _cell_volume [758.2787] _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 4 0.0000 0.3282 0.5000 1 K K1 2 0.0000 0.5000 0.5000 1 Hg Hg2 4 0.0000 0.1035 0.0000 1 Cl Cl3 4 0.0000 0.0971 0.5000 1 Cl Cl4 4 0.0000 0.2016 0.0000 1 Cl Cl5 4 0.0000 0.4043 0.0000 1 Cl Cl6 2 0.0000 0.0000 0.0000 1 ]
QE_TB
JQE-84264
SbAs
data_[Sb2As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [2.9982] _cell_length_b [5.9910] _cell_length_c [6.0385] _cell_angle_alpha [101.6879] _cell_angle_beta [96.0464] _cell_angle_gamma [98.7370] _symmetry_Int_Tables_number [1] _chemical_formula_structural [SbAs] _chemical_formula_sum '[Sb2 As2]' _cell_volume [103.9384] _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 [ Sb Sb0 1 0.7082 0.4663 0.4757 1 Sb Sb1 1 0.7981 0.5868 0.9940 1 As As2 1 0.8318 0.9473 0.5504 1 As As3 1 0.9742 0.0499 0.9814 1 ]
ALEX_PBE
agm002884089
NbSb2S
data_[Nb4Sb8S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.3107] _cell_length_b [6.3107] _cell_length_c [12.4485] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [NbSb2S] _chemical_formula_sum '[Nb4 Sb8 S4]' _cell_volume [495.7545] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 4 0.0000 0.0000 0.0000 1 Sb Sb1 8 0.2418 0.2500 0.1250 1 S S2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003515930
In(GaI4)2
data_[In2Ga4I16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.6716] _cell_length_b [11.1755] _cell_length_c [7.1706] _cell_angle_alpha [90.0000] _cell_angle_beta [96.9035] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [In(GaI4)2] _chemical_formula_sum '[In2 Ga4 I16]' _cell_volume [1087.6336] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 2 0.0000 0.0000 0.0000 1 Ga Ga1 4 0.2039 0.0000 0.6565 1 I I2 8 0.1089 0.1866 0.7647 1 I I3 4 0.1154 0.5000 0.2093 1 I I4 4 0.1978 0.0000 0.2907 1 ]
ALEX_PBE
agm004397596
LaAlRe2
data_[La1Al1Re2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Al 1.6100 1.2500 0.6750 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.2524] _cell_length_b [4.5196] _cell_length_c [5.0573] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [LaAlRe2] _chemical_formula_sum '[La1 Al1 Re2]' _cell_volume [74.3399] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.5000 1 Al Al1 1 0.0000 0.5000 0.0000 1 Re Re2 1 0.0000 0.0000 0.5000 1 Re Re3 1 0.5000 0.0000 0.0000 1 ]
ALEX_PBE
agm001441750
ScAlIn2Ga
data_[Sc1Al1In2Ga1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Al 1.6100 1.2500 0.6750 In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1354] _cell_length_b [5.1354] _cell_length_c [5.1682] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScAlIn2Ga] _chemical_formula_sum '[Sc1 Al1 In2 Ga1]' _cell_volume [136.2980] _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 1 0.0000 0.0000 0.5000 1 Al Al1 1 0.5000 0.5000 0.5000 1 In In2 2 0.0000 0.5000 0.0000 1 Ga Ga3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005715173
Li5(Sm2Hg3)2
data_[Li20Sm16Hg24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sm 1.1700 1.8500 1.2290 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.8064] _cell_length_b [22.0194] _cell_length_c [13.7666] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Li5(Sm2Hg3)2] _chemical_formula_sum '[Li20 Sm16 Hg24]' _cell_volume [1456.9710] _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 0.0377 0.1485 1 Li Li1 4 0.0000 0.1624 0.4814 1 Li Li2 4 0.0000 0.1680 0.1030 1 Li Li3 4 0.0000 0.1981 0.7711 1 Li Li4 4 0.0000 0.3182 0.1436 1 Sm Sm5 4 0.0000 0.3198 0.4407 1 Sm Sm6 4 0.0000 0.3659 0.7888 1 Sm Sm7 4 0.0000 0.4497 0.0130 1 Sm Sm8 4 0.0000 0.4599 0.2865 1 Hg Hg9 4 0.0000 0.0514 0.3578 1 Hg Hg10 4 0.0000 0.0825 0.9364 1 Hg Hg11 4 0.0000 0.0956 0.6577 1 Hg Hg12 4 0.0000 0.2246 0.2786 1 Hg Hg13 4 0.0000 0.2717 0.9597 1 Hg Hg14 4 0.0000 0.4203 0.5888 1 ]
ALEX_PBE
agm001459289
Ga2AsWF
data_[Ga2As1W1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 As 2.1800 1.1500 0.6600 W 2.3600 1.3500 0.7667 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3075] _cell_length_b [5.3075] _cell_length_c [5.1289] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ga2AsWF] _chemical_formula_sum '[Ga2 As1 W1 F1]' _cell_volume [144.4786] _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 As As1 1 0.0000 0.0000 0.0000 1 W W2 1 0.0000 0.0000 0.5000 1 F F3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001310067
NpInNiRu
data_[Np4In4Ni4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 In 1.7800 1.5500 0.9400 Ni 1.9100 1.3500 0.7400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5826] _cell_length_b [6.5826] _cell_length_c [6.5826] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NpInNiRu] _chemical_formula_sum '[Np4 In4 Ni4 Ru4]' _cell_volume [285.2290] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Np Np0 4 0.2500 0.2500 0.7500 1 In In1 4 0.2500 0.2500 0.2500 1 Ni Ni2 4 0.0000 0.0000 0.0000 1 Ru Ru3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003659398
Cs4HgF5
data_[Cs8Hg2F10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Hg 2.0000 1.5000 1.2450 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4] _cell_length_a [9.4339] _cell_length_b [9.4339] _cell_length_c [6.0473] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [79] _chemical_formula_structural [Cs4HgF5] _chemical_formula_sum '[Cs8 Hg2 F10]' _cell_volume [538.1926] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 8 0.1020 0.7037 0.5095 1 Hg Hg1 2 0.0000 0.0000 0.0198 1 F F2 8 0.0923 0.7151 0.0075 1 F F3 2 0.0000 0.0000 0.4223 1 ]
ALEX_PBE
agm005842395
Tb2NbPt9
data_[Tb2Nb1Pt9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Nb 1.6000 1.4500 0.8200 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0912] _cell_length_b [4.0912] _cell_length_c [12.2505] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tb2NbPt9] _chemical_formula_sum '[Tb2 Nb1 Pt9]' _cell_volume [205.0432] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.3332 1 Nb Nb1 1 0.0000 0.0000 0.0000 1 Pt Pt2 4 0.0000 0.5000 0.1546 1 Pt Pt3 2 0.0000 0.5000 0.5000 1 Pt Pt4 2 0.5000 0.5000 0.3272 1 Pt Pt5 1 0.5000 0.5000 0.0000 1 ]
ALEX_SCAN
agm003938806
Ca2ScSb
data_[Ca4Sc2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sc 1.3600 1.6000 0.8850 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.5691] _cell_length_b [4.5691] _cell_length_c [10.4650] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [Ca2ScSb] _chemical_formula_sum '[Ca4 Sc2 Sb2]' _cell_volume [218.4716] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0000 1 Ca Ca1 2 0.0000 0.5000 0.2500 1 Sc Sc2 2 0.0000 0.5000 0.7500 1 Sb Sb3 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004096053
Cr2PbAu
data_[Cr4Pb2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.4979] _cell_length_b [4.4998] _cell_length_c [10.0964] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Cr2PbAu] _chemical_formula_sum '[Cr4 Pb2 Au2]' _cell_volume [158.9174] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 2 0.0000 0.0000 0.9757 1 Cr Cr1 2 0.0000 0.5000 0.7447 1 Pb Pb2 2 0.0000 0.0000 0.5161 1 Au Au3 2 0.0000 0.5000 0.2635 1 ]
OQMD
1009238
BaBeCrFe
data_[Ba4Be4Cr4Fe4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Be 1.5700 1.0500 0.5900 Cr 1.6600 1.4000 0.9400 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7971] _cell_length_b [6.7971] _cell_length_c [6.7971] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaBeCrFe] _chemical_formula_sum '[Ba4 Be4 Cr4 Fe4]' _cell_volume [314.0302] _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 0.2500 0.2500 0.7500 1 Be Be1 4 0.2500 0.2500 0.2500 1 Cr Cr2 4 0.0000 0.0000 0.0000 1 Fe Fe3 4 0.0000 0.0000 0.5000 1 ]
OQMD
916895
TmBiSb
data_[Tm4Bi4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Bi 2.0200 1.6000 1.0350 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3282] _cell_length_b [7.3282] _cell_length_c [7.3282] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TmBiSb] _chemical_formula_sum '[Tm4 Bi4 Sb4]' _cell_volume [393.5505] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0000 0.0000 0.5000 1 Bi Bi1 4 0.0000 0.0000 0.0000 1 Sb Sb2 4 0.2500 0.2500 0.2500 1 ]
OQMD
442401
GdDyU2
data_[Gd4Dy4U8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Dy 1.2200 1.7500 1.1310 U 1.3800 1.7500 0.9913 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.7058] _cell_length_b [7.7058] _cell_length_c [7.7058] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [GdDyU2] _chemical_formula_sum '[Gd4 Dy4 U8]' _cell_volume [457.5665] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 4 0.0000 0.0000 0.0000 1 Dy Dy1 4 0.0000 0.0000 0.5000 1 U U2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004639593
Ba3Pr2PuSe6
data_[Ba6Pr4Pu2Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pr 1.1300 1.8500 1.0600 Pu 1.2800 1.7500 0.9675 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.6362] _cell_length_b [13.2290] _cell_length_c [7.8631] _cell_angle_alpha [90.0000] _cell_angle_beta [108.8939] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ba3Pr2PuSe6] _chemical_formula_sum '[Ba6 Pr4 Pu2 Se12]' _cell_volume [751.5290] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.1676 0.5000 1 Ba Ba1 2 0.0000 0.5000 0.5000 1 Pr Pr2 4 0.0000 0.3335 0.0000 1 Pu Pu3 2 0.0000 0.0000 0.0000 1 Se Se4 8 0.2388 0.1648 0.2222 1 Se Se5 4 0.2447 0.5000 0.2227 1 ]
ALEX_PBE
agm004907769
BaAg2IrBr8
data_[Ba1Ag2Ir1Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ag 1.9300 1.6000 1.0867 Ir 2.2000 1.3500 0.7650 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.6295] _cell_length_b [6.9520] _cell_length_c [8.8560] _cell_angle_alpha [91.5377] _cell_angle_beta [93.2821] _cell_angle_gamma [109.5073] _symmetry_Int_Tables_number [2] _chemical_formula_structural [BaAg2IrBr8] _chemical_formula_sum '[Ba1 Ag2 Ir1 Br8]' _cell_volume [383.6414] _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 0.5000 1 Ag Ag1 2 0.0058 0.4879 0.2554 1 Ir Ir2 1 0.0000 0.0000 0.0000 1 Br Br3 2 0.2181 0.7726 0.9820 1 Br Br4 2 0.2287 0.2397 0.8214 1 Br Br5 2 0.2528 0.2171 0.2113 1 Br Br6 2 0.2744 0.6936 0.4906 1 ]
ALEX_PBE
agm002831746
GaGe2Au
data_[Ga4Ge8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.1899] _cell_length_b [6.1899] _cell_length_c [10.1001] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [GaGe2Au] _chemical_formula_sum '[Ga4 Ge8 Au4]' _cell_volume [386.9838] _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 [ Ga Ga0 4 0.0000 0.0000 0.5000 1 Ge Ge1 8 0.2472 0.2500 0.6250 1 Au Au2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005442824
Li4CrAg
data_[Li16Cr4Ag4] 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 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3008] _cell_length_b [7.3008] _cell_length_c [7.3008] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Li4CrAg] _chemical_formula_sum '[Li16 Cr4 Ag4]' _cell_volume [389.1476] _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 16 0.1249 0.1249 0.6249 1 Cr Cr1 4 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.2500 0.2500 0.2500 1 ]
QE_TB
JQE-823265
V2Ge
data_[V4Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [7.3402] _cell_length_b [4.2286] _cell_length_c [2.5680] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0415] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [V2Ge] _chemical_formula_sum '[V4 Ge2]' _cell_volume [78.4868] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 2 0.1401 0.5000 0.1760 1 V V1 2 0.3127 0.0000 0.4222 1 Ge Ge2 2 0.4302 0.5000 0.9482 1 ]
ALEX_PBE
agm004791717
ErSc2GaRu4
data_[Er3Sc6Ga3Ru12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Sc 1.3600 1.6000 0.8850 Ga 1.8100 1.3000 0.7600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.5228] _cell_length_b [4.5228] _cell_length_c [22.3327] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ErSc2GaRu4] _chemical_formula_sum '[Er3 Sc6 Ga3 Ru12]' _cell_volume [395.6297] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 3 0.0000 0.0000 0.0000 1 Sc Sc1 6 0.0000 0.0000 0.2447 1 Ga Ga2 3 -0.0000 -0.0000 0.5000 1 Ru Ru3 6 0.0000 0.0000 0.1288 1 Ru Ru4 6 0.0000 0.0000 0.3795 1 ]
ALEX_PBE
agm001953988
TbTm2Ga
data_[Tb3Tm6Ga3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Tm 1.2500 1.7500 1.0950 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4502] _cell_length_b [3.4502] _cell_length_c [33.5626] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TbTm2Ga] _chemical_formula_sum '[Tb3 Tm6 Ga3]' _cell_volume [346.0052] _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 3 0.0000 0.0000 0.0000 1 Tm Tm1 6 0.0000 0.0000 0.1022 1 Ga Ga2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm004616766
Sm2Er3TmTe6
data_[Sm4Er6Tm2Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.0638] _cell_length_b [4.3245] _cell_length_c [8.7691] _cell_angle_alpha [90.0000] _cell_angle_beta [103.4615] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm2Er3TmTe6] _chemical_formula_sum '[Sm4 Er6 Tm2 Te12]' _cell_volume [703.0745] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.1716 0.0000 0.3383 1 Er Er1 4 0.1734 0.0000 0.8354 1 Er Er2 2 0.0000 0.5000 0.5000 1 Tm Tm3 2 0.0000 0.5000 0.0000 1 Te Te4 4 0.0031 0.0000 0.7532 1 Te Te5 4 0.1616 0.5000 0.5889 1 Te Te6 4 0.1628 0.5000 0.0745 1 ]
ALEX_SCAN
agm004214131
Be2AlRh
data_[Be8Al4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Al 1.6100 1.2500 0.6750 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.6353] _cell_length_b [5.6353] _cell_length_c [5.6353] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Be2AlRh] _chemical_formula_sum '[Be8 Al4 Rh4]' _cell_volume [178.9569] _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 [ Be Be0 4 0.0000 0.0000 0.5000 1 Be Be1 4 0.2500 0.2500 0.7500 1 Al Al2 4 0.0000 0.0000 0.0000 1 Rh Rh3 4 0.2500 0.2500 0.2500 1 ]
OQMD
502672
TaPdRu2
data_[Ta4Pd4Ru8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Pd 2.2000 1.4000 0.8462 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2446] _cell_length_b [6.2446] _cell_length_c [6.2446] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TaPdRu2] _chemical_formula_sum '[Ta4 Pd4 Ru8]' _cell_volume [243.5084] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.0000 0.0000 0.0000 1 Ru Ru1 8 0.2500 0.2500 0.2500 1 Pd Pd2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004739690
Rb2CaInBi2
data_[Rb8Ca4In4Bi8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ca 1.0000 1.8000 1.1400 In 1.7800 1.5500 0.9400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [7.4120] _cell_length_b [17.7790] _cell_length_c [7.6657] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [Rb2CaInBi2] _chemical_formula_sum '[Rb8 Ca4 In4 Bi8]' _cell_volume [1010.1699] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.2311 0.3247 0.0000 1 Ca Ca1 4 0.0000 0.0000 0.2500 1 In In2 4 0.0000 0.5000 0.2500 1 Bi Bi3 8 0.2500 0.8963 0.5000 1 ]
ALEX_PBE
agm005753382
Nd2AsPd6
data_[Nd4As2Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 As 2.1800 1.1500 0.6600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.9233] _cell_length_b [5.8046] _cell_length_c [6.1139] _cell_angle_alpha [90.0000] _cell_angle_beta [103.3082] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd2AsPd6] _chemical_formula_sum '[Nd4 As2 Pd12]' _cell_volume [342.7075] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.1414 0.5000 0.8344 1 As As1 2 0.0000 0.0000 0.0000 1 Pd Pd2 8 0.1328 0.2593 0.3156 1 Pd Pd3 4 0.1266 0.0000 0.6964 1 ]
ALEX_PBE
agm003291108
Ti3Pt7
data_[Ti6Pt14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.3220] _cell_length_b [3.9661] _cell_length_c [5.5690] _cell_angle_alpha [90.0000] _cell_angle_beta [102.0106] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ti3Pt7] _chemical_formula_sum '[Ti6 Pt14]' _cell_volume [309.4116] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.1954 0.0000 0.6253 1 Ti Ti1 2 0.0000 0.0000 0.0000 1 Pt Pt2 4 0.0969 0.5000 0.8045 1 Pt Pt3 4 0.1047 0.5000 0.3125 1 Pt Pt4 4 0.2015 0.0000 0.1220 1 Pt Pt5 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001783798
TcSb2TeF
data_[Tc1Sb2Te1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6528] _cell_length_b [4.6528] _cell_length_c [5.3225] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TcSb2TeF] _chemical_formula_sum '[Tc1 Sb2 Te1 F1]' _cell_volume [115.2247] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 1 0.5000 0.5000 0.5000 1 Sb Sb1 2 0.0000 0.5000 0.0000 1 Te Te2 1 0.0000 0.0000 0.5000 1 F F3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001046602
SmAsIr
data_[Sm6As6Ir6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 As 2.1800 1.1500 0.6600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.5831] _cell_length_b [4.5831] _cell_length_c [22.5609] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SmAsIr] _chemical_formula_sum '[Sm6 As6 Ir6]' _cell_volume [410.3928] _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 [ Sm Sm0 6 0.0000 0.0000 0.3853 1 As As1 6 0.0000 0.0000 0.1189 1 Ir Ir2 6 0.0000 0.0000 0.2321 1 ]
OQMD
1758904
NaTbYbWO6
data_[Na2Tb2Yb2W2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tb 1.1000 1.7500 0.9815 Yb 1.1000 1.7500 1.0840 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [5.4397] _cell_length_b [5.6535] _cell_length_c [8.0547] _cell_angle_alpha [90.0000] _cell_angle_beta [90.1599] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [4] _chemical_formula_structural [NaTbYbWO6] _chemical_formula_sum '[Na2 Tb2 Yb2 W2 O12]' _cell_volume [247.7069] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.2486 0.1881 0.9995 1 Yb Yb1 2 0.2523 0.7324 0.7635 1 Tb Tb2 2 0.2662 0.2929 0.5012 1 W W3 2 0.2388 0.7254 0.2470 1 O O4 2 0.0662 0.3758 0.7748 1 O O5 2 0.1077 0.4185 0.2112 1 O O6 2 0.1303 0.6812 0.4935 1 O O7 2 0.3446 0.7801 0.0331 1 O O8 2 0.4255 0.0006 0.3282 1 O O9 2 0.4706 0.0406 0.6731 1 ]
ALEX_PBE
agm005113163
MnMoH2
data_[Mn3Mo3H6] 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 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.7800] _cell_length_b [2.7800] _cell_length_c [14.9397] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [MnMoH2] _chemical_formula_sum '[Mn3 Mo3 H6]' _cell_volume [99.9886] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 3 0.0000 0.0000 0.6711 1 Mo Mo1 3 0.0000 0.0000 0.4966 1 H H2 3 0.0000 0.0000 0.0724 1 H H3 3 0.0000 0.0000 0.2600 1 ]
ALEX_PBE
agm005787467
Tc(Ni3Mo)2
data_[Tc2Ni12Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Ni 1.9100 1.3500 0.7400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.2171] _cell_length_b [4.8624] _cell_length_c [11.1498] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Tc(Ni3Mo)2] _chemical_formula_sum '[Tc2 Ni12 Mo4]' _cell_volume [228.6296] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 2 0.0000 0.0000 0.0000 1 Ni Ni1 8 0.0000 0.2647 0.3923 1 Ni Ni2 4 0.0000 0.0000 0.2164 1 Mo Mo3 4 0.0000 0.5000 0.1331 1 ]
ALEX_PBE
agm002325108
SrZnSn3
data_[Sr2Zn2Sn6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zn 1.6500 1.3500 0.8800 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [7.5468] _cell_length_b [6.2569] _cell_length_c [6.5316] _cell_angle_alpha [90.0000] _cell_angle_beta [105.7397] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [SrZnSn3] _chemical_formula_sum '[Sr2 Zn2 Sn6]' _cell_volume [296.8603] _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 0.0056 0.5000 1 Zn Zn1 2 0.0000 0.7565 0.0000 1 Sn Sn2 4 0.1381 0.5114 0.7252 1 Sn Sn3 2 0.0000 0.2151 0.0000 1 ]
ALEX_PBE
agm005942754
AcU2Ir9
data_[Ac3U6Ir27] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 U 1.3800 1.7500 0.9913 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.3518] _cell_length_b [5.3518] _cell_length_c [26.3442] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [AcU2Ir9] _chemical_formula_sum '[Ac3 U6 Ir27]' _cell_volume [653.4519] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 3 0.0000 0.0000 0.0000 1 U U1 6 0.0000 0.0000 0.1408 1 Ir Ir2 18 0.0035 0.5017 0.9152 1 Ir Ir3 6 0.0000 0.0000 0.3333 1 Ir Ir4 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm002067904
In2GeSb
data_[In4Ge2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ge 2.0100 1.2500 0.7700 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.4519] _cell_length_b [5.9072] _cell_length_c [6.6174] _cell_angle_alpha [90.0000] _cell_angle_beta [93.7512] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [In2GeSb] _chemical_formula_sum '[In4 Ge2 Sb2]' _cell_volume [212.6574] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 2 0.2508 0.2500 0.0643 1 In In1 2 0.2804 0.2500 0.5740 1 Ge Ge2 2 0.2562 0.7500 0.0869 1 Sb Sb3 2 0.2384 0.7500 0.6576 1 ]
ALEX_PBE
agm002888510
Zr2ScW
data_[Zr8Sc4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Sc 1.3600 1.6000 0.8850 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.6872] _cell_length_b [7.6872] _cell_length_c [5.9416] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Zr2ScW] _chemical_formula_sum '[Zr8 Sc4 W4]' _cell_volume [351.1102] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 8 0.2257 0.2500 0.1250 1 Sc Sc1 4 0.0000 0.0000 0.5000 1 W W2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002392420
AlZnSe3
data_[Al1Zn1Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9072] _cell_length_b [4.9072] _cell_length_c [4.9072] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [AlZnSe3] _chemical_formula_sum '[Al1 Zn1 Se3]' _cell_volume [118.1692] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.5000 0.5000 0.5000 1 Zn Zn1 1 0.0000 0.0000 0.0000 1 Se Se2 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005969119
Tm(CuPd4)2
data_[Tm2Cu4Pd16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.0814] _cell_length_b [4.0256] _cell_length_c [6.3208] _cell_angle_alpha [90.0000] _cell_angle_beta [106.9484] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tm(CuPd4)2] _chemical_formula_sum '[Tm2 Cu4 Pd16]' _cell_volume [342.7359] _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 [ Tm Tm0 2 0.0000 0.5000 0.0000 1 Cu Cu1 4 0.2281 0.0000 0.6407 1 Pd Pd2 4 0.0489 0.0000 0.7255 1 Pd Pd3 4 0.0982 0.5000 0.4676 1 Pd Pd4 4 0.1439 0.0000 0.2043 1 Pd Pd5 4 0.1845 0.5000 0.9180 1 ]
ALEX_PBE
agm002394292
SrAlSi3
data_[Sr1Al1Si3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.8770] _cell_length_b [4.8770] _cell_length_c [4.8770] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SrAlSi3] _chemical_formula_sum '[Sr1 Al1 Si3]' _cell_volume [116.0013] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.5000 0.5000 1 Al Al1 1 0.0000 0.0000 0.0000 1 Si Si2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004589091
KMn2Tl2Cl7
data_[K2Mn4Tl4Cl14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mn 1.5500 1.4000 0.6483 Tl 1.6200 1.9000 1.3325 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.4036] _cell_length_b [23.9406] _cell_length_c [6.7425] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [KMn2Tl2Cl7] _chemical_formula_sum '[K2 Mn4 Tl4 Cl14]' _cell_volume [710.8273] _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 0.0796 1 Mn Mn1 4 0.0000 0.3992 0.0458 1 Tl Tl2 4 0.0000 0.2993 0.5875 1 Cl Cl3 4 0.0000 0.1135 0.3717 1 Cl Cl4 4 0.0000 0.2938 0.1050 1 Cl Cl5 4 0.0000 0.4193 0.3860 1 Cl Cl6 2 0.0000 0.5000 0.9280 1 ]
ALEX_PBE
agm002859438
SiAgN2
data_[Si4Ag4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Ag 1.9300 1.6000 1.0867 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.8456] _cell_length_b [4.8456] _cell_length_c [8.1110] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [SiAgN2] _chemical_formula_sum '[Si4 Ag4 N8]' _cell_volume [190.4433] _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 [ Si Si0 4 0.0000 0.0000 0.5000 1 Ag Ag1 4 0.0000 0.0000 0.0000 1 N N2 8 0.1544 0.2500 0.6250 1 ]
ALEX_PBE
agm005089662
CeInAgCl6
data_[Ce2In2Ag2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [6.9471] _cell_length_b [6.9471] _cell_length_c [13.7649] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [CeInAgCl6] _chemical_formula_sum '[Ce2 In2 Ag2 Cl12]' _cell_volume [575.3261] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.3333 0.6667 0.7500 1 In In1 2 0.0000 0.0000 0.0000 1 Ag Ag2 2 0.3333 0.6667 0.2500 1 Cl Cl3 12 0.0134 0.3637 0.6377 1 ]
ALEX_PBE
agm002791646
TcTeAs2
data_[Tc4Te4As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Te 2.1000 1.4000 1.2933 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.2479] _cell_length_b [6.2479] _cell_length_c [11.0456] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [TcTeAs2] _chemical_formula_sum '[Tc4 Te4 As8]' _cell_volume [431.1712] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 4 0.0000 0.0000 0.5000 1 Te Te1 4 0.0000 0.0000 0.0000 1 As As2 8 0.1808 0.2500 0.6250 1 ]
ALEX_PBE
agm003624425
TbEr2Zr
data_[Tb4Er8Zr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Er 1.2400 1.7500 1.0300 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [21.1888] _cell_length_b [3.3374] _cell_length_c [6.6438] _cell_angle_alpha [90.0000] _cell_angle_beta [90.5984] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [TbEr2Zr] _chemical_formula_sum '[Tb4 Er8 Zr4]' _cell_volume [469.7982] _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 0.5000 1 Er Er1 8 0.1094 0.4855 0.7546 1 Zr Zr2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002528023
MnFePb3
data_[Mn1Fe1Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.0612] _cell_length_b [5.0612] _cell_length_c [5.0612] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [MnFePb3] _chemical_formula_sum '[Mn1 Fe1 Pb3]' _cell_volume [129.6501] _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 Fe Fe1 1 0.0000 0.0000 0.0000 1 Pb Pb2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001458984
BaNbFe2B
data_[Ba1Nb1Fe2B1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Nb 1.6000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1736] _cell_length_b [4.1736] _cell_length_c [4.5623] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaNbFe2B] _chemical_formula_sum '[Ba1 Nb1 Fe2 B1]' _cell_volume [79.4681] _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 Nb Nb1 1 0.0000 0.0000 0.5000 1 Fe Fe2 2 0.0000 0.5000 0.0000 1 B B3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002625060
YTa3Te
data_[Y1Ta3Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ta 1.5000 1.4500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.0109] _cell_length_b [5.0109] _cell_length_c [5.0109] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [YTa3Te] _chemical_formula_sum '[Y1 Ta3 Te1]' _cell_volume [125.8201] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.0000 1 Ta Ta1 3 0.0000 0.0000 0.5000 1 Te Te2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm002887272
LaScI2
data_[La4Sc4I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sc 1.3600 1.6000 0.8850 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.3287] _cell_length_b [5.3287] _cell_length_c [20.3794] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [LaScI2] _chemical_formula_sum '[La4 Sc4 I8]' _cell_volume [578.6664] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.0000 1 Sc Sc1 4 0.0000 0.0000 0.5000 1 I I2 8 0.2351 0.2500 0.6250 1 ]