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alldb_clean

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8.78k
ALEX_PBE
agm004292346
CoIr2Au
data_[Co1Ir2Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ir 2.2000 1.3500 0.7650 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.7564] _cell_length_b [3.7988] _cell_length_c [5.6017] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [CoIr2Au] _chemical_formula_sum '[Co1 Ir2 Au1]' _cell_volume [58.6563] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.0000 0.5000 0.7672 1 Ir Ir1 1 0.0000 0.5000 0.2226 1 Ir Ir2 1 0.5000 0.0000 0.9987 1 Au Au3 1 0.5000 0.0000 0.5115 1 ]
ALEX_PBE
agm006182122
HO4
data_[H1O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.5002] _cell_length_b [3.5002] _cell_length_c [3.5002] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [HO4] _chemical_formula_sum '[H1 O4]' _cell_volume [42.8812] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ H H0 1 0.5000 0.5000 0.5000 1 O O1 3 0.0000 0.5000 0.5000 1 O O2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002858042
TlSn2N
data_[Tl4Sn8N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Sn 1.9600 1.4500 0.8300 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.0366] _cell_length_b [7.0366] _cell_length_c [7.8059] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [TlSn2N] _chemical_formula_sum '[Tl4 Sn8 N4]' _cell_volume [386.4988] _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 0.0000 0.0000 0.0000 1 Sn Sn1 8 0.1492 0.2500 0.6250 1 N N2 4 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002667009
Zn2CrTc
data_[Zn8Cr4Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cr 1.6600 1.4000 0.9400 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.9809] _cell_length_b [5.9809] _cell_length_c [5.9809] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Zn2CrTc] _chemical_formula_sum '[Zn8 Cr4 Tc4]' _cell_volume [213.9412] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 8 0.2500 0.2500 0.2500 1 Cr Cr1 4 0.0000 0.0000 0.0000 1 Tc Tc2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005510561
Si2Ru
data_[Si8Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.4605] _cell_length_b [3.8611] _cell_length_c [7.7013] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Si2Ru] _chemical_formula_sum '[Si8 Ru4]' _cell_volume [162.3710] _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 0.0705 0.7500 0.6450 1 Si Si1 4 0.1600 0.7500 0.0198 1 Ru Ru2 4 0.2354 0.2500 0.8283 1 ]
ALEX_PBE
agm005972616
Ho3SnHg5
data_[Ho6Sn2Hg10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [8.9495] _cell_length_b [8.9495] _cell_length_c [6.3542] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [Ho3SnHg5] _chemical_formula_sum '[Ho6 Sn2 Hg10]' _cell_volume [440.7458] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 6 0.0000 0.3296 0.2500 1 Sn Sn1 2 0.0000 0.0000 0.0000 1 Hg Hg2 6 0.0000 0.3408 0.7500 1 Hg Hg3 4 0.3333 0.6667 0.5000 1 ]
ALEX_PBE
agm001960146
EuAs2Pd
data_[Eu3As6Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 As 2.1800 1.1500 0.6600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0342] _cell_length_b [4.0342] _cell_length_c [23.9189] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [EuAs2Pd] _chemical_formula_sum '[Eu3 As6 Pd3]' _cell_volume [337.1154] _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 [ Eu Eu0 3 0.0000 0.0000 0.0000 1 As As1 6 0.0000 0.0000 0.1248 1 Pd Pd2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm005902621
Sc8SnRu2
data_[Sc16Sn2Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Sn 1.9600 1.4500 0.8300 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.8860] _cell_length_b [14.7801] _cell_length_c [6.5285] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Sc8SnRu2] _chemical_formula_sum '[Sc16 Sn2 Ru4]' _cell_volume [471.4601] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.1133 0.8096 1 Sc Sc1 4 0.0000 0.2903 0.4901 1 Sc Sc2 4 0.0000 0.3272 0.9476 1 Sc Sc3 2 0.0000 0.0000 0.3667 1 Sc Sc4 2 0.0000 0.5000 0.6034 1 Sn Sn5 2 0.0000 0.5000 0.1620 1 Ru Ru6 4 0.0000 0.1695 0.1875 1 ]
ALEX_PBE
agm001387124
NaMgAlPb
data_[Na4Mg4Al4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2841] _cell_length_b [7.2841] _cell_length_c [7.2841] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaMgAlPb] _chemical_formula_sum '[Na4 Mg4 Al4 Pb4]' _cell_volume [386.4814] _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 0.7500 1 Mg Mg1 4 0.2500 0.2500 0.2500 1 Al Al2 4 0.0000 0.0000 0.5000 1 Pb Pb3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002948013
Cs(TcRu)2
data_[Cs2Tc4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tc 1.9000 1.3500 0.7417 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.4960] _cell_length_b [4.4960] _cell_length_c [9.9667] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cs(TcRu)2] _chemical_formula_sum '[Cs2 Tc4 Ru4]' _cell_volume [201.4717] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.0000 0.0000 0.0000 1 Tc Tc1 4 0.0000 0.0000 0.3729 1 Ru Ru2 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm002383222
BaReSn
data_[Ba4Re4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Re 1.9000 1.3500 0.7125 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.6265] _cell_length_b [4.3102] _cell_length_c [6.2329] _cell_angle_alpha [90.0000] _cell_angle_beta [98.9701] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [BaReSn] _chemical_formula_sum '[Ba4 Re4 Sn4]' _cell_volume [361.5994] _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 0.1193 0.0000 0.3491 1 Re Re1 4 0.2197 0.0000 0.9146 1 Sn Sn2 4 0.0843 0.5000 0.8506 1 ]
ALEX_PBE
agm004825605
Ac2LaTbSe4
data_[Ac2La1Tb1Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 La 1.1000 1.9500 1.1720 Tb 1.1000 1.7500 0.9815 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.4569] _cell_length_b [4.2674] _cell_length_c [7.6510] _cell_angle_alpha [90.0000] _cell_angle_beta [108.6598] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Ac2LaTbSe4] _chemical_formula_sum '[Ac2 La1 Tb1 Se4]' _cell_volume [230.6731] _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 0.0000 0.0000 0.0000 1 Ac Ac1 1 0.0000 0.5000 0.5000 1 Ac Ac2 1 0.5000 0.0000 0.5000 1 Tb Tb3 1 0.5000 0.5000 0.0000 1 Se Se4 2 0.2527 0.5000 0.2331 1 Se Se5 2 0.2658 0.0000 0.7725 1 ]
ALEX_PBE
agm001602777
LiCuRe2Tc
data_[Li1Cu1Re2Tc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 Re 1.9000 1.3500 0.7125 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1227] _cell_length_b [4.1227] _cell_length_c [4.0674] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiCuRe2Tc] _chemical_formula_sum '[Li1 Cu1 Re2 Tc1]' _cell_volume [69.1317] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.0000 1 Re Re1 2 0.0000 0.5000 0.0000 1 Tc Tc2 1 0.0000 0.0000 0.5000 1 Cu Cu3 1 0.5000 0.5000 0.5000 1 ]
OQMD
503607
TbReRu2
data_[Tb4Re4Ru8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Re 1.9000 1.3500 0.7125 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4413] _cell_length_b [6.4413] _cell_length_c [6.4413] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TbReRu2] _chemical_formula_sum '[Tb4 Re4 Ru8]' _cell_volume [267.2500] _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 0.0000 0.0000 1 Re Re1 4 0.0000 0.0000 0.5000 1 Ru Ru2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004839436
NdDy(TmAs2)2
data_[Nd1Dy1Tm2As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.1513] _cell_length_b [4.1340] _cell_length_c [7.1554] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4816] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [NdDy(TmAs2)2] _chemical_formula_sum '[Nd1 Dy1 Tm2 As4]' _cell_volume [199.4269] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.5000 0.5000 0.0000 1 Dy Dy1 1 0.5000 0.0000 0.5000 1 Tm Tm2 1 0.0000 0.0000 0.0000 1 Tm Tm3 1 0.0000 0.5000 0.5000 1 As As4 2 0.2401 0.0000 0.7424 1 As As5 2 0.2432 0.5000 0.2519 1 ]
ALEX_PBE
agm004506018
Nd3BeHg2Rh3
data_[Nd3Be1Hg2Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Be 1.5700 1.0500 0.5900 Hg 2.0000 1.5000 1.2450 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.7690] _cell_length_b [7.7690] _cell_length_c [3.6657] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Nd3BeHg2Rh3] _chemical_formula_sum '[Nd3 Be1 Hg2 Rh3]' _cell_volume [191.6080] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 3 0.0000 0.3535 0.0000 1 Be Be1 1 0.0000 0.0000 0.0000 1 Hg Hg2 2 0.3333 0.6667 0.5000 1 Rh Rh3 3 0.0000 0.7878 0.5000 1 ]
JARVIS-DFT
JVASP-125045
NeAr3
data_[Ar3Ne1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ar 3.24 0.7100 0.0000 Ne 4.79 1.54 0.0000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.0560] _cell_length_b [5.0560] _cell_length_c [5.0560] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Ar3Ne] _chemical_formula_sum '[Ar3 Ne1]' _cell_volume [129.2440] _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 [ Ar Ar0 3 0.0000 0.5000 0.5000 1 Ne Ne1 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004487806
Ac3Cd2(GePt2)2
data_[Ac3Cd2Ge2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Cd 1.6900 1.5500 1.0900 Ge 2.0100 1.2500 0.7700 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.4772] _cell_length_b [4.4772] _cell_length_c [15.9581] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Ac3Cd2(GePt2)2] _chemical_formula_sum '[Ac3 Cd2 Ge2 Pt4]' _cell_volume [277.0288] _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 2 0.0000 0.0000 0.2285 1 Ac Ac1 1 0.0000 0.0000 0.5000 1 Cd Cd2 2 0.3333 0.6667 0.0558 1 Ge Ge3 2 0.3333 0.6667 0.6349 1 Pt Pt4 2 0.3333 0.6667 0.3634 1 Pt Pt5 2 0.3333 0.6667 0.8770 1 ]
ALEX_PBE
agm002989063
Li2HgRh2
data_[Li4Hg2Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Hg 2.0000 1.5000 1.2450 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.6571] _cell_length_b [6.6571] _cell_length_c [3.1570] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Li2HgRh2] _chemical_formula_sum '[Li4 Hg2 Rh4]' _cell_volume [139.9088] _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 4 0.1247 0.3753 0.0000 1 Hg Hg1 2 0.0000 0.0000 0.0000 1 Rh Rh2 4 0.1721 0.6721 0.5000 1 ]
ALEX_PBE
agm002429444
NiCSe3
data_[Ni1C1Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 C 2.5500 0.7000 0.3000 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.3471] _cell_length_b [4.3471] _cell_length_c [4.3471] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NiCSe3] _chemical_formula_sum '[Ni1 C1 Se3]' _cell_volume [82.1470] _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 [ Ni Ni0 1 0.5000 0.5000 0.5000 1 Se Se1 3 0.0000 0.0000 0.5000 1 C C2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003063256
MnTlF3
data_[Mn4Tl4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Tl 1.6200 1.9000 1.3325 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.7992] _cell_length_b [5.6610] _cell_length_c [7.8625] _cell_angle_alpha [90.0000] _cell_angle_beta [99.6905] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [MnTlF3] _chemical_formula_sum '[Mn4 Tl4 F12]' _cell_volume [342.1905] _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 0.4219 0.7458 0.0734 1 Tl Tl1 4 0.1146 0.2290 0.6665 1 F F2 4 0.1688 0.6463 0.5732 1 F F3 4 0.3326 0.0836 0.4489 1 F F4 4 0.4480 0.5733 0.3278 1 ]
ALEX_PBE
agm004688712
Rb3PaBi3Se8
data_[Rb9Pa3Bi9Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pa 1.5000 1.8000 1.0400 Bi 2.0200 1.6000 1.0350 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.6132] _cell_length_b [8.6132] _cell_length_c [24.5823] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Rb3PaBi3Se8] _chemical_formula_sum '[Rb9 Pa3 Bi9 Se24]' _cell_volume [1579.3728] _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 [ Rb Rb0 9 0.0000 0.5000 0.5000 1 Pa Pa1 3 -0.0000 -0.0000 0.0000 1 Bi Bi2 9 0.0000 0.5000 0.0000 1 Se Se3 18 0.0105 0.5053 0.7313 1 Se Se4 6 0.0000 0.0000 0.2664 1 ]
ALEX_PBE
agm001363368
CeSmBeGa
data_[Ce4Sm4Be4Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Sm 1.1700 1.8500 1.2290 Be 1.5700 1.0500 0.5900 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1211] _cell_length_b [7.1211] _cell_length_c [7.1211] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CeSmBeGa] _chemical_formula_sum '[Ce4 Sm4 Be4 Ga4]' _cell_volume [361.1073] _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 0.2500 0.2500 0.2500 1 Sm Sm1 4 0.2500 0.2500 0.7500 1 Be Be2 4 0.0000 0.0000 0.0000 1 Ga Ga3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003441645
Pm2Nd4Sm
data_[Pm6Nd12Sm3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6663] _cell_length_b [3.6663] _cell_length_c [62.7076] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pm2Nd4Sm] _chemical_formula_sum '[Pm6 Nd12 Sm3]' _cell_volume [729.9824] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 6 0.0000 0.0000 0.4284 1 Nd Nd1 6 0.0000 0.0000 0.1427 1 Nd Nd2 6 0.0000 0.0000 0.2859 1 Sm Sm3 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001313388
MnBeVRu
data_[Mn4Be4V4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Be 1.5700 1.0500 0.5900 V 1.6300 1.3500 0.7775 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.7468] _cell_length_b [5.7468] _cell_length_c [5.7468] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MnBeVRu] _chemical_formula_sum '[Mn4 Be4 V4 Ru4]' _cell_volume [189.7904] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.2500 0.2500 0.2500 1 Be Be1 4 0.0000 0.0000 0.5000 1 V V2 4 0.0000 0.0000 0.0000 1 Ru Ru3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm001820291
Sb5(TeAu4)3
data_[Sb40Te24Au96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [16.1869] _cell_length_b [16.1869] _cell_length_c [16.1869] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Sb5(TeAu4)3] _chemical_formula_sum '[Sb40 Te24 Au96]' _cell_volume [4241.1869] _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 [ Sb Sb0 24 0.0000 0.2500 0.3750 1 Sb Sb1 16 0.0000 0.0000 0.0000 1 Te Te2 24 0.0000 0.2500 0.1250 1 Au Au3 96 0.0144 0.0757 0.6531 1 ]
ALEX_PBE
agm005573121
La2(PrY)3
data_[La8Pr12Y12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.6538] _cell_length_b [17.7132] _cell_length_c [17.5746] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [La2(PrY)3] _chemical_formula_sum '[La8 Pr12 Y12]' _cell_volume [1137.4462] _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 8 0.0000 0.2749 0.6528 1 Pr Pr1 8 0.0000 0.1490 0.5067 1 Pr Pr2 4 0.0000 0.1055 0.7500 1 Y Y3 8 0.0000 0.4968 0.6009 1 Y Y4 4 0.0000 0.0820 0.2500 1 ]
ALEX_PBE
agm005453878
BeTePb4
data_[Be4Te4Pb16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Te 2.1000 1.4000 1.2933 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [9.1391] _cell_length_b [9.1391] _cell_length_c [9.1391] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BeTePb4] _chemical_formula_sum '[Be4 Te4 Pb16]' _cell_volume [763.3170] _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 0.0000 1 Te Te1 4 0.2500 0.2500 0.2500 1 Pb Pb2 16 0.1257 0.1257 0.6257 1 ]
ALEX_PBE
agm001554177
RbMgBiN2
data_[Rb1Mg1Bi1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mg 1.3100 1.5000 0.8600 Bi 2.0200 1.6000 1.0350 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5233] _cell_length_b [4.5233] _cell_length_c [5.3565] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbMgBiN2] _chemical_formula_sum '[Rb1 Mg1 Bi1 N2]' _cell_volume [109.5931] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.5000 0.5000 0.5000 1 Mg Mg1 1 0.0000 0.0000 0.0000 1 Bi Bi2 1 0.0000 0.0000 0.5000 1 N N3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004853317
K2PaTcN4
data_[K4Pa2Tc2N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pa 1.5000 1.8000 1.0400 Tc 1.9000 1.3500 0.7417 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [7.0682] _cell_length_b [7.5889] _cell_length_c [5.9770] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [K2PaTcN4] _chemical_formula_sum '[K4 Pa2 Tc2 N8]' _cell_volume [320.6069] _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 0.2500 0.1492 0.5268 1 Pa Pa1 2 0.0000 0.6242 0.5068 1 Tc Tc2 2 0.0000 0.3469 0.0002 1 N N3 4 0.2339 0.2266 0.0501 1 N N4 2 0.0000 0.3854 0.6917 1 N N5 2 0.0000 0.5643 0.1475 1 ]
ALEX_PBE
agm003724611
Ca3PSe
data_[Ca24P8Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [14.3098] _cell_length_b [12.1163] _cell_length_c [7.1638] _cell_angle_alpha [90.0000] _cell_angle_beta [99.9612] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Ca3PSe] _chemical_formula_sum '[Ca24 P8 Se8]' _cell_volume [1223.3438] _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 0.1064 0.0765 0.9441 1 Ca Ca1 8 0.1074 0.4306 0.9611 1 Ca Ca2 8 0.1086 0.2525 0.4600 1 P P3 4 0.0000 0.0934 0.2500 1 P P4 4 0.0000 0.2649 0.7500 1 Se Se5 8 0.2471 0.4071 0.3217 1 ]
ALEX_PBE
agm005685963
Ca2La12Sm5
data_[Ca4La24Sm10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 La 1.1000 1.9500 1.1720 Sm 1.1700 1.8500 1.2290 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.4562] _cell_length_b [11.9148] _cell_length_c [9.6978] _cell_angle_alpha [90.0000] _cell_angle_beta [116.4615] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ca2La12Sm5] _chemical_formula_sum '[Ca4 La24 Sm10]' _cell_volume [1391.9337] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.2707 0.5000 1 La La1 8 0.1086 0.2796 0.9272 1 La La2 8 0.1921 0.2443 0.3011 1 La La3 4 0.0752 0.5000 0.2790 1 La La4 4 0.1247 0.0000 0.4424 1 Sm Sm5 4 0.1921 0.5000 0.7391 1 Sm Sm6 4 0.1922 0.0000 0.8330 1 Sm Sm7 2 0.0000 0.0000 0.0000 1 ]
OQMD
1533894
SmSiTe
data_[Sm2Si2Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Si 1.9000 1.1000 0.5400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [5.5466] _cell_length_b [5.5466] _cell_length_c [5.6606] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [SmSiTe] _chemical_formula_sum '[Sm2 Si2 Te2]' _cell_volume [174.1483] _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 2 0.0000 0.0000 0.0000 1 Si Si1 2 0.0000 0.5000 0.2266 1 Te Te2 2 0.0000 0.5000 0.6792 1 ]
ALEX_PBE
agm001595024
BeSnTe2Cl
data_[Be1Sn1Te2Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.4028] _cell_length_b [6.4028] _cell_length_c [3.6422] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BeSnTe2Cl] _chemical_formula_sum '[Be1 Sn1 Te2 Cl1]' _cell_volume [149.3156] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.0000 0.0000 0.5000 1 Sn Sn1 1 0.5000 0.5000 0.5000 1 Te Te2 2 0.0000 0.5000 0.0000 1 Cl Cl3 1 0.0000 0.0000 0.0000 1 ]
MP
mp-1213639
Dy(TlTe2)3
data_[Dy2Tl6Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Tl 1.6200 1.9000 1.3325 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [12.8593] _cell_length_b [21.1517] _cell_length_c [70.7900] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Dy(TlTe2)3] _chemical_formula_sum '[Dy2 Tl6 Te12]' _cell_volume [19254.6574] _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 [ Dy Dy0 2 0.0000 0.0000 0.0000 1 Tl Tl1 4 0.2500 0.2500 0.0000 1 Tl Tl2 2 0.0000 0.0000 0.5000 1 Te Te3 8 0.1166 0.1188 0.0000 1 Te Te4 4 0.0000 0.0000 0.2350 1 ]
ALEX_PBE
agm005947786
SrSm2Al9
data_[Sr3Sm6Al27] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sm 1.1700 1.8500 1.2290 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.7189] _cell_length_b [5.7189] _cell_length_c [26.4952] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SrSm2Al9] _chemical_formula_sum '[Sr3 Sm6 Al27]' _cell_volume [750.4610] _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 0.0000 1 Sm Sm1 6 0.0000 0.0000 0.1418 1 Al Al2 18 0.0084 0.5042 0.9160 1 Al Al3 6 0.0000 0.0000 0.3357 1 Al Al4 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm005022964
PmMnCoP2
data_[Pm2Mn2Co2P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.8475] _cell_length_b [3.8475] _cell_length_c [10.0848] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [PmMnCoP2] _chemical_formula_sum '[Pm2 Mn2 Co2 P4]' _cell_volume [149.2838] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.0000 0.0000 1 Mn Mn1 2 0.0000 0.5000 0.7500 1 Co Co2 2 0.0000 0.5000 0.2500 1 P P3 4 0.0000 0.0000 0.3606 1 ]
ALEX_PBE
agm003152701
BaZn3Pt
data_[Ba2Zn6Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zn 1.6500 1.3500 0.8800 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.9704] _cell_length_b [4.9704] _cell_length_c [10.0284] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [BaZn3Pt] _chemical_formula_sum '[Ba2 Zn6 Pt2]' _cell_volume [214.5572] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.3333 0.6667 0.7500 1 Zn Zn1 4 0.3333 0.6667 0.0715 1 Zn Zn2 2 0.0000 0.0000 0.2500 1 Pt Pt3 2 0.0000 0.0000 0.0000 1 ]
OQMD
1752843
K2As2Ru
data_[K8As8Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 As 2.1800 1.1500 0.6600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.5117] _cell_length_b [15.5998] _cell_length_c [5.5356] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [K2As2Ru] _chemical_formula_sum '[K8 As8 Ru4]' _cell_volume [562.3156] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.2111 0.7500 1 K K1 4 0.0000 0.4240 0.2500 1 As As2 8 0.1922 0.1102 0.2500 1 Ru Ru3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005118963
Pm2AsAu
data_[Pm6As3Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 As 2.1800 1.1500 0.6600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.1460] _cell_length_b [4.1460] _cell_length_c [22.2228] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Pm2AsAu] _chemical_formula_sum '[Pm6 As3 Au3]' _cell_volume [330.8107] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 3 0.0000 0.0000 0.0778 1 Pm Pm1 3 0.0000 0.0000 0.2559 1 As As2 3 0.0000 0.0000 0.6664 1 Au Au3 3 0.0000 0.0000 0.4999 1 ]
ALEX_PBE
agm005455871
SbC2
data_[Sb4C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.7005] _cell_length_b [10.3920] _cell_length_c [6.3820] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [SbC2] _chemical_formula_sum '[Sb4 C8]' _cell_volume [311.7453] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sb Sb0 4 0.0000 0.5000 0.2500 1 C C1 8 0.1321 0.1153 0.2500 1 ]
ALEX_PBE
agm001556587
Si2HgCO
data_[Si2Hg1C1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Hg 2.0000 1.5000 1.2450 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9078] _cell_length_b [3.9078] _cell_length_c [5.3898] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Si2HgCO] _chemical_formula_sum '[Si2 Hg1 C1 O1]' _cell_volume [82.3067] _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 [ Si Si0 2 0.0000 0.5000 0.0000 1 Hg Hg1 1 0.5000 0.5000 0.5000 1 C C2 1 0.0000 0.0000 0.5000 1 O O3 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm006048251
Li3GeO4
data_[Li6Ge2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [6.4687] _cell_length_b [5.6211] _cell_length_c [4.8530] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [Li3GeO4] _chemical_formula_sum '[Li6 Ge2 O8]' _cell_volume [176.4585] _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 4 0.2428 0.8350 0.6076 1 Li Li1 2 0.0000 0.6687 0.1085 1 Ge Ge2 2 0.0000 0.3328 0.6251 1 O O3 4 0.2277 0.1771 0.5254 1 O O4 2 0.0000 0.3265 0.9932 1 O O5 2 0.0000 0.6353 0.5225 1 ]
ALEX_PBE
agm001351148
NaPmEuAg
data_[Na4Pm4Eu4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pm 1.1300 1.8500 1.1100 Eu 1.2000 1.8500 1.1985 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8105] _cell_length_b [7.8105] _cell_length_c [7.8105] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaPmEuAg] _chemical_formula_sum '[Na4 Pm4 Eu4 Ag4]' _cell_volume [476.4669] _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 0.7500 1 Pm Pm1 4 0.0000 0.0000 0.5000 1 Eu Eu2 4 0.0000 0.0000 0.0000 1 Ag Ag3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001671661
ScTlSbF2
data_[Sc1Tl1Sb1F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 Sb 2.0500 1.4500 0.8300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2540] _cell_length_b [4.2540] _cell_length_c [6.0143] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScTlSbF2] _chemical_formula_sum '[Sc1 Tl1 Sb1 F2]' _cell_volume [108.8378] _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 0.0000 1 Tl Tl1 1 0.5000 0.5000 0.5000 1 Sb Sb2 1 0.0000 0.0000 0.5000 1 F F3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004717014
Pm8Si3NiCl4
data_[Pm24Si9Ni3Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.3615] _cell_length_b [8.3615] _cell_length_c [20.6992] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pm8Si3NiCl4] _chemical_formula_sum '[Pm24 Si9 Ni3 Cl12]' _cell_volume [1253.2831] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 18 0.0094 0.5047 0.7404 1 Pm Pm1 6 0.0000 0.0000 0.2572 1 Si Si2 9 0.0000 0.5000 0.0000 1 Ni Ni3 3 -0.0000 -0.0000 0.0000 1 Cl Cl4 9 0.0000 0.5000 0.5000 1 Cl Cl5 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm002740080
CaSi2P
data_[Ca4Si8P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Si 1.9000 1.1000 0.5400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7635] _cell_length_b [6.7635] _cell_length_c [6.7635] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CaSi2P] _chemical_formula_sum '[Ca4 Si8 P4]' _cell_volume [309.3937] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.5000 1 Si Si1 8 0.2500 0.2500 0.2500 1 P P2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001045163
TbBiC
data_[Tb4Bi4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Bi 2.0200 1.6000 1.0350 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.1509] _cell_length_b [4.3547] _cell_length_c [17.1789] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [TbBiC] _chemical_formula_sum '[Tb4 Bi4 C4]' _cell_volume [310.5189] _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 0.0000 0.3890 1 Bi Bi1 4 0.0000 0.0000 0.1897 1 C C2 4 0.0000 0.3556 0.5000 1 ]
ALEX_PBE
agm003565709
Ce3TlHg5
data_[Ce6Tl2Hg10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [9.2025] _cell_length_b [9.2025] _cell_length_c [6.5938] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [Ce3TlHg5] _chemical_formula_sum '[Ce6 Tl2 Hg10]' _cell_volume [483.5873] _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 6 0.0000 0.3351 0.2500 1 Tl Tl1 2 0.0000 0.0000 0.0000 1 Hg Hg2 6 0.0000 0.3340 0.7500 1 Hg Hg3 4 0.3333 0.6667 0.5000 1 ]
ALEX_PBE
agm004073616
Mg2HgW
data_[Mg4Hg2W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Hg 2.0000 1.5000 1.2450 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2040] _cell_length_b [4.2040] _cell_length_c [8.3948] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Mg2HgW] _chemical_formula_sum '[Mg4 Hg2 W2]' _cell_volume [148.3639] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.5000 0.2500 1 Hg Hg1 2 0.0000 0.0000 0.5000 1 W W2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002425479
Ba3PtBr
data_[Ba3Pt1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pt 2.2800 1.3500 0.8050 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [6.0641] _cell_length_b [6.0641] _cell_length_c [6.0641] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Ba3PtBr] _chemical_formula_sum '[Ba3 Pt1 Br1]' _cell_volume [223.0022] _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 3 0.0000 0.0000 0.5000 1 Pt Pt1 1 0.5000 0.5000 0.5000 1 Br Br2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004870019
Li2TbTeS4
data_[Li8Tb4Te4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tb 1.1000 1.7500 0.9815 Te 2.1000 1.4000 1.2933 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.9687] _cell_length_b [10.6761] _cell_length_c [7.8238] _cell_angle_alpha [90.0000] _cell_angle_beta [130.9217] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Li2TbTeS4] _chemical_formula_sum '[Li8 Tb4 Te4 S16]' _cell_volume [692.2869] _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 0.5000 0.0000 1 Li Li1 4 0.2500 0.2500 0.0000 1 Tb Tb2 4 0.0000 0.0000 0.0000 1 Te Te3 4 0.2500 0.2500 0.5000 1 S S4 8 0.0317 0.2561 0.5410 1 S S5 8 0.2367 0.0000 0.4713 1 ]
ALEX_PBE
agm006184106
AgTe4
data_[Ag1Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.4086] _cell_length_b [5.4086] _cell_length_c [5.4086] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [AgTe4] _chemical_formula_sum '[Ag1 Te4]' _cell_volume [158.2173] _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 [ Ag Ag0 1 0.5000 0.5000 0.5000 1 Te Te1 3 0.0000 0.5000 0.5000 1 Te Te2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003500954
Ti6Zn2Fe
data_[Ti6Zn2Fe1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Zn 1.6500 1.3500 0.8800 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.4333] _cell_length_b [7.4333] _cell_length_c [2.9875] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Ti6Zn2Fe] _chemical_formula_sum '[Ti6 Zn2 Fe1]' _cell_volume [142.9593] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 3 0.0000 0.2541 0.5000 1 Ti Ti1 3 0.0000 0.6134 0.0000 1 Zn Zn2 2 0.3333 0.6667 0.5000 1 Fe Fe3 1 0.0000 0.0000 0.0000 1 ]
OQMD
697578
VInCoNi
data_[V4In4Co4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 In 1.7800 1.5500 0.9400 Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.9969] _cell_length_b [5.9969] _cell_length_c [5.9969] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [VInCoNi] _chemical_formula_sum '[V4 In4 Co4 Ni4]' _cell_volume [215.6667] _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 [ V V0 4 0.2500 0.2500 0.2500 1 In In1 4 0.2500 0.2500 0.7500 1 Co Co2 4 0.0000 0.0000 0.0000 1 Ni Ni3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001950436
CaSm2Ag
data_[Ca3Sm6Ag3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sm 1.1700 1.8500 1.2290 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6845] _cell_length_b [3.6845] _cell_length_c [32.6551] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CaSm2Ag] _chemical_formula_sum '[Ca3 Sm6 Ag3]' _cell_volume [383.9161] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 3 -0.0000 -0.0000 0.5000 1 Sm Sm1 6 0.0000 0.0000 0.2626 1 Ag Ag2 3 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm001686114
ScPdSeBr2
data_[Sc1Pd1Se1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Pd 2.2000 1.4000 0.8462 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8960] _cell_length_b [4.8960] _cell_length_c [5.0800] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScPdSeBr2] _chemical_formula_sum '[Sc1 Pd1 Se1 Br2]' _cell_volume [121.7741] _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 0.5000 0.5000 0.5000 1 Pd Pd1 1 0.0000 0.0000 0.0000 1 Se Se2 1 0.0000 0.0000 0.5000 1 Br Br3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005480046
CrW5
data_[Cr1W5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.3095] _cell_length_b [5.3095] _cell_length_c [4.4785] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [CrW5] _chemical_formula_sum '[Cr1 W5]' _cell_volume [109.3391] _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 W W1 3 0.0000 0.5000 0.5000 1 W W2 2 0.3333 0.6667 0.0000 1 ]
ALEX_PBE
agm002081567
HOsNO
data_[H3Os3N3O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Os 2.2000 1.3000 0.6730 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.2172] _cell_length_b [3.2172] _cell_length_c [13.7857] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [HOsNO] _chemical_formula_sum '[H3 Os3 N3 O3]' _cell_volume [123.5694] _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 [ H H0 3 0.0000 0.0000 0.1700 1 Os Os1 3 0.0000 0.0000 0.9948 1 N N2 3 0.0000 0.0000 0.7045 1 O O3 3 0.0000 0.0000 0.2424 1 ]
ALEX_PBE
agm001082589
Tl2CuCl4
data_[Tl4Cu2Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cu 1.9000 1.3500 0.8200 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.9714] _cell_length_b [4.9714] _cell_length_c [15.6198] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Tl2CuCl4] _chemical_formula_sum '[Tl4 Cu2 Cl8]' _cell_volume [386.0418] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.0000 0.0000 0.3603 1 Cu Cu1 2 0.0000 0.0000 0.0000 1 Cl Cl2 4 0.0000 0.0000 0.1509 1 Cl Cl3 4 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001653025
ScTi2BiH
data_[Sc1Ti2Bi1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ti 1.5400 1.4000 0.8517 Bi 2.0200 1.6000 1.0350 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1996] _cell_length_b [4.1996] _cell_length_c [4.5806] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScTi2BiH] _chemical_formula_sum '[Sc1 Ti2 Bi1 H1]' _cell_volume [80.7854] _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 Ti Ti1 2 0.0000 0.5000 0.0000 1 Bi Bi2 1 0.5000 0.5000 0.5000 1 H H3 1 0.0000 0.0000 0.0000 1 ]
JARVIS-DFT
JVASP-79178
Mg3Cd
data_[Mg3Cd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.2363] _cell_length_b [5.0399] _cell_length_c [5.3804] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Mg3Cd] _chemical_formula_sum '[Mg3 Cd1]' _cell_volume [87.7581] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.0000 0.5000 0.8316 1 Mg Mg1 1 0.5000 0.0000 0.6713 1 Mg Mg2 1 0.5000 0.5000 0.3296 1 Cd Cd3 1 0.0000 0.0000 0.1674 1 ]
ALEX_PBE
agm001600058
RbAgRuI2
data_[Rb1Ag1Ru1I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ag 1.9300 1.6000 1.0867 Ru 2.2000 1.3000 0.6610 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.9086] _cell_length_b [5.9086] _cell_length_c [5.2757] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbAgRuI2] _chemical_formula_sum '[Rb1 Ag1 Ru1 I2]' _cell_volume [184.1833] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.5000 0.5000 0.5000 1 Ag Ag1 1 0.0000 0.0000 0.0000 1 Ru Ru2 1 0.0000 0.0000 0.5000 1 I I3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005875849
K3As2Pd
data_[K12As8Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 As 2.1800 1.1500 0.6600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [8.6188] _cell_length_b [12.9817] _cell_length_c [7.2545] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [K3As2Pd] _chemical_formula_sum '[K12 As8 Pd4]' _cell_volume [811.6807] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.1508 0.1979 0.5000 1 K K1 4 0.0000 0.5000 0.2500 1 As As2 8 0.1871 0.0553 0.0000 1 Pd Pd3 4 0.0000 0.0000 0.2500 1 ]
ALEX_PBE
agm002524847
Mg3SiPb
data_[Mg3Si1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.0561] _cell_length_b [5.0561] _cell_length_c [5.0561] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Mg3SiPb] _chemical_formula_sum '[Mg3 Si1 Pb1]' _cell_volume [129.2532] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 3 0.0000 0.0000 0.5000 1 Si Si1 1 0.0000 0.0000 0.0000 1 Pb Pb2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005075161
TiTcBiO6
data_[Ti2Tc2Bi2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Tc 1.9000 1.3500 0.7417 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2nm] _cell_length_a [4.8738] _cell_length_b [4.8738] _cell_length_c [9.6101] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [102] _chemical_formula_structural [TiTcBiO6] _chemical_formula_sum '[Ti2 Tc2 Bi2 O12]' _cell_volume [228.2741] _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 2 0.0000 0.0000 0.8327 1 Tc Tc1 2 0.0000 0.0000 0.1695 1 Bi Bi2 2 0.0000 0.0000 0.5023 1 O O3 4 0.1708 0.1708 0.0003 1 O O4 4 0.2101 0.2101 0.3077 1 O O5 4 0.2120 0.2120 0.6898 1 ]
ALEX_PBE
agm004980671
LaPr2Nd6Mg
data_[La4Pr8Nd24Mg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.4624] _cell_length_b [13.9524] _cell_length_c [9.7187] _cell_angle_alpha [90.0000] _cell_angle_beta [101.2309] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [LaPr2Nd6Mg] _chemical_formula_sum '[La4 Pr8 Nd24 Mg4]' _cell_volume [1391.5125] _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 0.0655 0.2500 1 Pr Pr1 8 0.2376 0.0308 0.5912 1 Nd Nd2 8 0.0514 0.3812 0.0951 1 Nd Nd3 8 0.0953 0.1748 0.9252 1 Nd Nd4 8 0.2470 0.2167 0.3283 1 Mg Mg5 4 0.0000 0.3988 0.7500 1 ]
ALEX_PBE
agm002897513
BaTi2Nb
data_[Ba4Ti8Nb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ti 1.5400 1.4000 0.8517 Nb 1.6000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [5.3909] _cell_length_b [5.3909] _cell_length_c [17.3687] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [BaTi2Nb] _chemical_formula_sum '[Ba4 Ti8 Nb4]' _cell_volume [504.7688] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.0000 1 Ti Ti1 8 0.0000 0.2500 0.6250 1 Nb Nb2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001536084
CaAgTeP2
data_[Ca1Ag1Te1P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2130] _cell_length_b [5.2130] _cell_length_c [5.3822] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaAgTeP2] _chemical_formula_sum '[Ca1 Ag1 Te1 P2]' _cell_volume [146.2646] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.0000 1 Ag Ag1 1 0.0000 0.0000 0.5000 1 Te Te2 1 0.5000 0.5000 0.5000 1 P P3 2 0.0000 0.5000 0.0000 1 ]
ALEX_SCAN
agm003956019
K2MgRe
data_[K4Mg2Re2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mg 1.3100 1.5000 0.8600 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.7561] _cell_length_b [6.4002] _cell_length_c [13.5375] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [K2MgRe] _chemical_formula_sum '[K4 Mg2 Re2]' _cell_volume [238.8004] _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 0.0420 1 K K1 2 0.0000 0.5000 0.2366 1 Mg Mg2 2 0.0000 0.0000 0.4463 1 Re Re3 2 0.0000 0.5000 0.7751 1 ]
OQMD
1253717
NaCuTcSe3
data_[Na4Cu4Tc4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cu 1.9000 1.3500 0.8200 Tc 1.9000 1.3500 0.7417 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.6657] _cell_length_b [13.6578] _cell_length_c [9.7472] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [NaCuTcSe3] _chemical_formula_sum '[Na4 Cu4 Tc4 Se12]' _cell_volume [488.0022] _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 0.2412 0.2500 1 Tc Tc1 4 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.0000 0.4601 0.7500 1 Se Se3 8 0.0000 0.3693 0.5413 1 Se Se4 4 0.0000 0.0761 0.7500 1 ]
ALEX_PBE
agm004778026
CsLi(HoSe2)2
data_[Cs4Li4Ho8Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Li 0.9800 1.4500 0.9000 Ho 1.2300 1.7500 1.0410 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.2309] _cell_length_b [14.4145] _cell_length_c [14.7226] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CsLi(HoSe2)2] _chemical_formula_sum '[Cs4 Li4 Ho8 Se16]' _cell_volume [897.8783] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.1066 0.7500 1 Li Li1 4 0.0000 0.1737 0.2500 1 Ho Ho2 8 0.0000 0.3659 0.5609 1 Se Se3 8 0.0000 0.2589 0.1025 1 Se Se4 4 0.0000 0.0000 0.0000 1 Se Se5 4 0.0000 0.4149 0.7500 1 ]
ALEX_PBE
agm004571546
Rb2PrV2O6
data_[Rb6Pr3V6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pr 1.1300 1.8500 1.0600 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.2793] _cell_length_b [6.2793] _cell_length_c [18.9274] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Rb2PrV2O6] _chemical_formula_sum '[Rb6 Pr3 V6 O18]' _cell_volume [646.3075] _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 [ Rb Rb0 6 0.0000 0.0000 0.2105 1 Pr Pr1 3 0.0000 0.0000 0.0000 1 V V2 6 0.0000 0.0000 0.4209 1 O O3 18 0.0112 0.5056 0.2541 1 ]
ALEX_PBE
agm001369363
NdHoZnPd
data_[Nd4Ho4Zn4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ho 1.2300 1.7500 1.0410 Zn 1.6500 1.3500 0.8800 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1859] _cell_length_b [7.1859] _cell_length_c [7.1859] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NdHoZnPd] _chemical_formula_sum '[Nd4 Ho4 Zn4 Pd4]' _cell_volume [371.0641] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.2500 0.2500 0.2500 1 Ho Ho1 4 0.2500 0.2500 0.7500 1 Zn Zn2 4 0.0000 0.0000 0.0000 1 Pd Pd3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001400806
PmMgAlHg
data_[Pm4Mg4Al4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2248] _cell_length_b [7.2248] _cell_length_c [7.2248] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmMgAlHg] _chemical_formula_sum '[Pm4 Mg4 Al4 Hg4]' _cell_volume [377.1191] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.0000 0.5000 1 Mg Mg1 4 0.0000 0.0000 0.0000 1 Al Al2 4 0.2500 0.2500 0.2500 1 Hg Hg3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm004952980
TbCr2SbO6
data_[Tb3Cr6Sb3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Cr 1.6600 1.4000 0.9400 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [5.5297] _cell_length_b [5.5297] _cell_length_c [13.5886] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [TbCr2SbO6] _chemical_formula_sum '[Tb3 Cr6 Sb3 O18]' _cell_volume [359.8411] _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 0.7922 1 Cr Cr1 3 0.0000 0.0000 0.0163 1 Cr Cr2 3 0.0000 0.0000 0.5200 1 Sb Sb3 3 0.0000 0.0000 0.3006 1 O O4 9 0.0849 0.7237 0.0863 1 O O5 9 0.0911 0.3495 0.5916 1 ]
ALEX_PBE
agm004785164
Ce2SmPuN4
data_[Ce2Sm1Pu1N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Sm 1.1700 1.8500 1.2290 Pu 1.2800 1.7500 0.9675 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.1479] _cell_length_b [3.5590] _cell_length_c [6.1509] _cell_angle_alpha [90.0000] _cell_angle_beta [109.6232] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Ce2SmPuN4] _chemical_formula_sum '[Ce2 Sm1 Pu1 N4]' _cell_volume [126.7675] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.0000 0.5000 0.5000 1 Ce Ce1 1 0.5000 0.0000 0.5000 1 Sm Sm2 1 0.5000 0.5000 0.0000 1 Pu Pu3 1 0.0000 0.0000 0.0000 1 N N4 2 0.2404 0.5000 0.2442 1 N N5 2 0.2421 0.0000 0.7463 1 ]
ALEX_PBE
agm004752765
CeY(ZnGa)2
data_[Ce1Y1Zn2Ga2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Y 1.2200 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.4250] _cell_length_b [4.4250] _cell_length_c [7.4486] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [CeY(ZnGa)2] _chemical_formula_sum '[Ce1 Y1 Zn2 Ga2]' _cell_volume [126.3058] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.0000 0.0000 0.0000 1 Y Y1 1 0.0000 0.0000 0.5000 1 Zn Zn2 2 0.3333 0.6667 0.7360 1 Ga Ga3 2 0.3333 0.6667 0.2531 1 ]
ALEX_PBE
agm004833843
TbTh2ScTe4
data_[Tb1Th2Sc1Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Th 1.3000 1.8000 1.0800 Sc 1.3600 1.6000 0.8850 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.2091] _cell_length_b [4.1801] _cell_length_c [8.1846] _cell_angle_alpha [90.0000] _cell_angle_beta [107.2746] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [TbTh2ScTe4] _chemical_formula_sum '[Tb1 Th2 Sc1 Te4]' _cell_volume [235.5155] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.5000 0.5000 0.5000 1 Th Th1 1 0.0000 0.5000 0.0000 1 Th Th2 1 0.5000 0.0000 0.0000 1 Sc Sc3 1 0.0000 0.0000 0.5000 1 Te Te4 2 0.2345 0.5000 0.7271 1 Te Te5 2 0.2479 0.0000 0.2681 1 ]
ALEX_PBE
agm004511765
Ac2Ge3BiAu4
data_[Ac2Ge3Bi1Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ge 2.0100 1.2500 0.7700 Bi 2.0200 1.6000 1.0350 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.6221] _cell_length_b [4.6221] _cell_length_c [11.3021] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ac2Ge3BiAu4] _chemical_formula_sum '[Ac2 Ge3 Bi1 Au4]' _cell_volume [241.4539] _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 2 0.0000 0.5000 0.7734 1 Ge Ge1 2 0.0000 0.5000 0.1210 1 Ge Ge2 1 0.0000 0.0000 0.5000 1 Bi Bi3 1 0.5000 0.5000 0.5000 1 Au Au4 2 0.0000 0.5000 0.3446 1 Au Au5 1 0.0000 0.0000 0.0000 1 Au Au6 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm005713504
Rb4Ag5Te6
data_[Rb16Ag20Te24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.9059] _cell_length_b [21.2496] _cell_length_c [19.7550] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Rb4Ag5Te6] _chemical_formula_sum '[Rb16 Ag20 Te24]' _cell_volume [2059.4313] _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 0.0000 0.0040 0.1220 1 Rb Rb1 8 0.0000 0.1810 0.5689 1 Ag Ag2 8 0.0000 0.3616 0.6287 1 Ag Ag3 4 0.0000 0.1335 0.2500 1 Ag Ag4 4 0.0000 0.2791 0.2500 1 Ag Ag5 4 0.0000 0.4238 0.2500 1 Te Te6 8 0.0000 0.2055 0.1265 1 Te Te7 8 0.0000 0.4336 0.5027 1 Te Te8 4 0.0000 0.1384 0.7500 1 Te Te9 4 0.0000 0.4439 0.7500 1 ]
ALEX_PBE
agm001650028
MnSnMo2C
data_[Mn1Sn1Mo2C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Sn 1.9600 1.4500 0.8300 Mo 2.1600 1.4500 0.7750 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2445] _cell_length_b [4.2445] _cell_length_c [3.9560] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnSnMo2C] _chemical_formula_sum '[Mn1 Sn1 Mo2 C1]' _cell_volume [71.2697] _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 0.5000 1 Sn Sn1 1 0.5000 0.5000 0.5000 1 Mo Mo2 2 0.0000 0.5000 0.0000 1 C C3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003374710
Nd2(DyIn)5
data_[Nd4Dy10In10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.9958] _cell_length_b [5.1166] _cell_length_c [11.9868] _cell_angle_alpha [90.0000] _cell_angle_beta [108.8353] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd2(DyIn)5] _chemical_formula_sum '[Nd4 Dy10 In10]' _cell_volume [696.3206] _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 0.0726 0.0000 0.2566 1 Dy Dy1 4 0.1312 0.5000 0.7791 1 Dy Dy2 4 0.1517 0.5000 0.5043 1 Dy Dy3 2 0.0000 0.5000 0.0000 1 In In4 4 0.1705 0.0000 0.9669 1 In In5 4 0.2474 0.5000 0.2827 1 In In6 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001982154
Ba2NaIr
data_[Ba6Na3Ir3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.4688] _cell_length_b [4.4688] _cell_length_c [34.2073] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ba2NaIr] _chemical_formula_sum '[Ba6 Na3 Ir3]' _cell_volume [591.6106] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 6 0.0000 0.0000 0.1180 1 Na Na1 3 0.0000 0.0000 0.0000 1 Ir Ir2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm003991554
ZrTe2W
data_[Zr1Te2W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Te 2.1000 1.4000 1.2933 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.3733] _cell_length_b [4.2542] _cell_length_c [6.3126] _cell_angle_alpha [90.0000] _cell_angle_beta [96.5789] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [ZrTe2W] _chemical_formula_sum '[Zr1 Te2 W1]' _cell_volume [89.9936] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.0000 0.5000 0.5000 1 Te Te1 2 0.3896 0.0000 0.2468 1 W W2 1 0.5000 0.5000 0.0000 1 ]
OQMD
797905
TaFeSiRu
data_[Ta4Fe4Si4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0081] _cell_length_b [6.0081] _cell_length_c [6.0081] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TaFeSiRu] _chemical_formula_sum '[Ta4 Fe4 Si4 Ru4]' _cell_volume [216.8810] _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 0.5000 1 Fe Fe1 4 0.2500 0.2500 0.2500 1 Si Si2 4 0.0000 0.0000 0.0000 1 Ru Ru3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm005621954
Ho2Sb3Rh5
data_[Ho8Sb12Rh20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Sb 2.0500 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.3537] _cell_length_b [25.3693] _cell_length_c [6.9626] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Ho2Sb3Rh5] _chemical_formula_sum '[Ho8 Sb12 Rh20]' _cell_volume [769.0189] _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 [ Ho Ho0 4 0.0000 0.1827 0.2052 1 Ho Ho1 4 0.0000 0.4877 0.2899 1 Sb Sb2 4 0.0000 0.0516 0.5109 1 Sb Sb3 4 0.0000 0.2153 0.6508 1 Sb Sb4 4 0.0000 0.3906 0.5328 1 Rh Rh5 4 0.0000 0.0520 0.1321 1 Rh Rh6 4 0.0000 0.1203 0.7939 1 Rh Rh7 4 0.0000 0.2778 0.9485 1 Rh Rh8 4 0.0000 0.2964 0.3757 1 Rh Rh9 4 0.0000 0.3947 0.9251 1 ]
ALEX_PBE
agm005484995
AlAsW4
data_[Al4As4W16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 As 2.1800 1.1500 0.6600 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5091] _cell_length_b [7.5091] _cell_length_c [7.5091] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AlAsW4] _chemical_formula_sum '[Al4 As4 W16]' _cell_volume [423.4089] _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 [ Al Al0 4 0.2500 0.2500 0.7500 1 As As1 4 0.0000 0.0000 0.0000 1 W W2 16 0.1246 0.3754 0.1246 1 ]
ALEX_PBE
agm001450676
RbMgNi2Cl
data_[Rb1Mg1Ni2Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mg 1.3100 1.5000 0.8600 Ni 1.9100 1.3500 0.7400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6925] _cell_length_b [4.6925] _cell_length_c [6.9892] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbMgNi2Cl] _chemical_formula_sum '[Rb1 Mg1 Ni2 Cl1]' _cell_volume [153.9010] _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 [ Rb Rb0 1 0.0000 0.0000 0.0000 1 Mg Mg1 1 0.0000 0.0000 0.5000 1 Ni Ni2 2 0.0000 0.5000 0.0000 1 Cl Cl3 1 0.5000 0.5000 0.5000 1 ]
OQMD
870818
SrTmRh
data_[Sr4Tm4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Tm 1.2500 1.7500 1.0950 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8710] _cell_length_b [6.8710] _cell_length_c [6.8710] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrTmRh] _chemical_formula_sum '[Sr4 Tm4 Rh4]' _cell_volume [324.3877] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.2500 0.2500 0.2500 1 Tm Tm1 4 0.0000 0.0000 0.0000 1 Rh Rh2 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm002841135
Ir2PtPb
data_[Ir8Pt4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 Pt 2.2800 1.3500 0.8050 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.0438] _cell_length_b [4.0438] _cell_length_c [18.9204] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Ir2PtPb] _chemical_formula_sum '[Ir8 Pt4 Pb4]' _cell_volume [309.3934] _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 [ Ir Ir0 8 0.1848 0.2500 0.6250 1 Pt Pt1 4 0.0000 0.0000 0.5000 1 Pb Pb2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004922713
Rb2ThSeO6
data_[Rb8Th4Se4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Th 1.3000 1.8000 1.0800 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.3579] _cell_length_b [8.3579] _cell_length_c [8.3579] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb2ThSeO6] _chemical_formula_sum '[Rb8 Th4 Se4 O24]' _cell_volume [583.8394] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.2500 0.2500 0.2500 1 Th Th1 4 0.0000 0.0000 0.5000 1 Se Se2 4 0.0000 0.0000 0.0000 1 O O3 24 0.0000 0.0000 0.2230 1 ]
MP
mp-11807
LiPt
data_[Li1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [2.7671] _cell_length_b [2.7671] _cell_length_c [4.2419] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [LiPt] _chemical_formula_sum '[Li1 Pt1]' _cell_volume [28.1274] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.5000 1 Pt Pt1 1 0.6667 0.3333 0.0000 1 ]
ALEX_PBE
agm003580323
Ta6VGa3
data_[Ta12V2Ga6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 V 1.6300 1.3500 0.7775 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.0109] _cell_length_b [7.8780] _cell_length_c [10.2388] _cell_angle_alpha [90.0000] _cell_angle_beta [118.8780] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Ta6VGa3] _chemical_formula_sum '[Ta12 V2 Ga6]' _cell_volume [353.9252] _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 4 0.0085 0.6701 0.4433 1 Ta Ta1 4 0.3838 0.1745 0.4430 1 Ta Ta2 4 0.4084 0.5862 0.2559 1 V V3 2 0.5000 0.0000 0.0000 1 Ga Ga4 4 0.0986 0.6067 0.7445 1 Ga Ga5 2 0.0000 0.0000 0.5000 1 ]
OQMD
738040
LiNb2Cd
data_[Li4Nb8Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nb 1.6000 1.4500 0.8200 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5996] _cell_length_b [6.5996] _cell_length_c [6.5996] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiNb2Cd] _chemical_formula_sum '[Li4 Nb8 Cd4]' _cell_volume [287.4500] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 Nb Nb1 4 0.0000 0.0000 0.0000 1 Nb Nb2 4 0.2500 0.2500 0.2500 1 Cd Cd3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm004329550
ZrAlSe2
data_[Zr2Al2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Al 1.6100 1.2500 0.6750 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.1156] _cell_length_b [3.4709] _cell_length_c [5.6963] _cell_angle_alpha [90.0000] _cell_angle_beta [118.3805] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [ZrAlSe2] _chemical_formula_sum '[Zr2 Al2 Se4]' _cell_volume [175.9589] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.0150 0.5000 0.3532 1 Al Al1 2 0.2078 0.0000 0.8664 1 Se Se2 2 0.2998 0.5000 0.3145 1 Se Se3 2 0.4775 0.5000 0.9660 1 ]
ALEX_SCAN
agm004059755
ReOs2Br
data_[Re2Os4Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Os 2.2000 1.3000 0.6730 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.8660] _cell_length_b [4.5382] _cell_length_c [9.1111] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [ReOs2Br] _chemical_formula_sum '[Re2 Os4 Br2]' _cell_volume [118.5036] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 2 0.0000 0.5000 0.4867 1 Os Os1 2 0.0000 0.0000 0.2453 1 Os Os2 2 0.0000 0.5000 0.0150 1 Br Br3 2 0.0000 0.0000 0.7530 1 ]
OQMD
536957
Nd2VPt
data_[Nd8V4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 V 1.6300 1.3500 0.7775 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2189] _cell_length_b [7.2189] _cell_length_c [7.2189] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Nd2VPt] _chemical_formula_sum '[Nd8 V4 Pt4]' _cell_volume [376.1972] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 8 0.2500 0.2500 0.2500 1 V V1 4 0.0000 0.0000 0.0000 1 Pt Pt2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003100321
CsMgP
data_[Cs4Mg4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Mg 1.3100 1.5000 0.8600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [7.7993] _cell_length_b [12.0127] _cell_length_c [5.7034] _cell_angle_alpha [90.0000] _cell_angle_beta [123.4093] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [CsMgP] _chemical_formula_sum '[Cs4 Mg4 P4]' _cell_volume [446.0618] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0058 0.1987 0.0171 1 Mg Mg1 2 0.0654 0.5000 0.4693 1 Mg Mg2 2 0.2648 0.0000 0.6408 1 P P3 2 0.1462 0.5000 0.9771 1 P P4 2 0.3817 0.5000 0.4456 1 ]
ALEX_PBE
agm004690610
CaU3Tl3Se8
data_[Ca3U9Tl9Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 U 1.3800 1.7500 0.9913 Tl 1.6200 1.9000 1.3325 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.3666] _cell_length_b [8.3666] _cell_length_c [23.3292] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CaU3Tl3Se8] _chemical_formula_sum '[Ca3 U9 Tl9 Se24]' _cell_volume [1414.2529] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 3 -0.0000 -0.0000 0.0000 1 U U1 9 0.0000 0.5000 0.0000 1 Tl Tl2 9 0.0000 0.5000 0.5000 1 Se Se3 18 0.0129 0.5064 0.2656 1 Se Se4 6 0.0000 0.0000 0.2649 1 ]