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8.78k
ALEX_PBE
agm003427275
Hf3ThBi2
data_[Hf12Th4Bi8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Th 1.3000 1.8000 1.0800 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.4539] _cell_length_b [4.1297] _cell_length_c [9.3151] _cell_angle_alpha [90.0000] _cell_angle_beta [115.0999] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Hf3ThBi2] _chemical_formula_sum '[Hf12 Th4 Bi8]' _cell_volume [642.8543] _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 [ Hf Hf0 4 0.0591 0.0000 0.9337 1 Hf Hf1 4 0.0891 0.5000 0.1910 1 Th Th2 4 0.1277 0.0000 0.5271 1 Hf Hf3 4 0.1901 0.5000 0.9844 1 Bi Bi4 4 0.0371 0.5000 0.6844 1 Bi Bi5 4 0.2235 0.0000 0.2629 1 ]
ALEX_PBE
agm002891880
Ba2InSi
data_[Ba8In4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 In 1.7800 1.5500 0.9400 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [9.4003] _cell_length_b [9.4003] _cell_length_c [7.0091] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Ba2InSi] _chemical_formula_sum '[Ba8 In4 Si4]' _cell_volume [619.3624] _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 8 0.2084 0.7500 0.1250 1 In In1 4 0.0000 0.0000 0.5000 1 Si Si2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004583975
Np2Tl2AgSe6
data_[Np4Tl4Ag2Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.9685] _cell_length_b [12.3867] _cell_length_c [8.1290] _cell_angle_alpha [90.0000] _cell_angle_beta [105.5835] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Np2Tl2AgSe6] _chemical_formula_sum '[Np4 Tl4 Ag2 Se12]' _cell_volume [675.8749] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Np Np0 4 0.0000 0.3349 0.0000 1 Tl Tl1 4 0.0000 0.1597 0.5000 1 Ag Ag2 2 0.0000 0.0000 0.0000 1 Se Se3 8 0.2409 0.8208 0.2061 1 Se Se4 4 0.2207 0.5000 0.1968 1 ]
ALEX_PBE
agm003489967
Pa2Ga6Os
data_[Pa2Ga6Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Ga 1.8100 1.3000 0.7600 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.9255] _cell_length_b [5.9255] _cell_length_c [5.4802] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Pa2Ga6Os] _chemical_formula_sum '[Pa2 Ga6 Os1]' _cell_volume [166.6361] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 2 0.3333 0.6667 0.1770 1 Ga Ga1 6 0.1788 0.8212 0.6828 1 Os Os2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002841004
InHg2Sb
data_[In4Hg8Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.3964] _cell_length_b [8.3964] _cell_length_c [6.2491] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [InHg2Sb] _chemical_formula_sum '[In4 Hg8 Sb4]' _cell_volume [440.5565] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 4 0.0000 0.0000 0.5000 1 Hg Hg1 8 0.2441 0.2500 0.1250 1 Sb Sb2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006136365
Mn5Co6Ru
data_[Mn5Co6Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [4.3505] _cell_length_b [5.0383] _cell_length_c [6.1575] _cell_angle_alpha [90.0000] _cell_angle_beta [90.8840] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Mn5Co6Ru] _chemical_formula_sum '[Mn5 Co6 Ru1]' _cell_volume [134.9520] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.3217 0.5000 0.6734 1 Mn Mn1 2 0.3229 0.0000 0.6686 1 Mn Mn2 1 0.0000 0.5000 0.0000 1 Co Co3 4 0.1769 0.2517 0.3391 1 Co Co4 2 0.5000 0.2510 0.0000 1 Ru Ru5 1 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002385767
ErPb3
data_[Er2Pb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.5560] _cell_length_b [4.5560] _cell_length_c [10.5347] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [ErPb3] _chemical_formula_sum '[Er2 Pb6]' _cell_volume [218.6661] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 2 0.0000 0.0000 0.0000 1 Pb Pb1 4 0.0000 0.5000 0.2500 1 Pb Pb2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003949568
ZnAsAu2
data_[Zn2As2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 As 2.1800 1.1500 0.6600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0900] _cell_length_b [4.0900] _cell_length_c [8.4625] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [ZnAsAu2] _chemical_formula_sum '[Zn2 As2 Au4]' _cell_volume [141.5601] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.0000 0.0000 0.5000 1 As As1 2 0.0000 0.0000 0.0000 1 Au Au2 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm004991070
NdUCSe2
data_[Nd2U2C2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 U 1.3800 1.7500 0.9913 C 2.5500 0.7000 0.3000 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.9580] _cell_length_b [3.9580] _cell_length_c [15.0237] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [NdUCSe2] _chemical_formula_sum '[Nd2 U2 C2 Se4]' _cell_volume [235.3544] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.5000 0.1320 1 U U1 2 0.0000 0.5000 0.5769 1 C C2 2 0.0000 0.0000 0.5000 1 Se Se3 2 0.0000 0.5000 0.3220 1 Se Se4 2 0.0000 0.5000 0.9145 1 ]
ALEX_PBE
agm005739081
PdRhF5
data_[Pd2Rh2F10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pd 2.2000 1.4000 0.8462 Rh 2.2800 1.3500 0.7450 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.9704] _cell_length_b [6.5602] _cell_length_c [8.1695] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [PdRhF5] _chemical_formula_sum '[Pd2 Rh2 F10]' _cell_volume [212.7867] _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 [ Pd Pd0 2 0.0000 0.0000 0.0000 1 Rh Rh1 2 0.0000 0.0000 0.5000 1 F F2 4 0.0000 0.0000 0.2571 1 F F3 4 0.0000 0.3038 0.5000 1 F F4 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm006046929
Li5MgPd4
data_[Li10Mg2Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.8969] _cell_length_b [4.3420] _cell_length_c [5.3392] _cell_angle_alpha [90.0000] _cell_angle_beta [105.8737] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li5MgPd4] _chemical_formula_sum '[Li10 Mg2 Pd8]' _cell_volume [287.5858] _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 0.1051 0.0000 0.3867 1 Li Li1 4 0.2058 0.5000 0.8068 1 Li Li2 2 0.0000 0.5000 0.5000 1 Mg Mg3 2 0.0000 0.5000 0.0000 1 Pd Pd4 4 0.0992 0.0000 0.8883 1 Pd Pd5 4 0.2044 0.5000 0.3034 1 ]
ALEX_PBE
agm005713445
Y2TmAg6
data_[Y4Tm2Ag12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.2969] _cell_length_b [16.0742] _cell_length_c [5.3029] _cell_angle_alpha [90.0000] _cell_angle_beta [119.6437] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Y2TmAg6] _chemical_formula_sum '[Y4 Tm2 Ag12]' _cell_volume [392.4127] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.1647 0.5000 1 Tm Tm1 2 0.0000 0.0000 0.0000 1 Ag Ag2 8 0.1667 0.3350 0.8363 1 Ag Ag3 4 0.1598 0.5000 0.3219 1 ]
ALEX_PBE
agm001376676
PrLuOsAu
data_[Pr4Lu4Os4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Lu 1.2700 1.7500 1.0010 Os 2.2000 1.3000 0.6730 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0756] _cell_length_b [7.0756] _cell_length_c [7.0756] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PrLuOsAu] _chemical_formula_sum '[Pr4 Lu4 Os4 Au4]' _cell_volume [354.2264] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.2500 0.2500 0.2500 1 Lu Lu1 4 0.2500 0.2500 0.7500 1 Os Os2 4 0.0000 0.0000 0.5000 1 Au Au3 4 0.0000 0.0000 0.0000 1 ]
OQMD
837003
PrThU
data_[Pr4Th4U4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Th 1.3000 1.8000 1.0800 U 1.3800 1.7500 0.9913 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3141] _cell_length_b [7.3141] _cell_length_c [7.3141] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PrThU] _chemical_formula_sum '[Pr4 Th4 U4]' _cell_volume [391.2681] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.0000 0.0000 1 Th Th1 4 0.2500 0.2500 0.7500 1 U U2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005864283
Sc2MnNi9
data_[Sc2Mn1Ni9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Mn 1.5500 1.4000 0.6483 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6621] _cell_length_b [3.6621] _cell_length_c [10.9802] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sc2MnNi9] _chemical_formula_sum '[Sc2 Mn1 Ni9]' _cell_volume [147.2526] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.0000 0.3300 1 Mn Mn1 1 0.0000 0.0000 0.0000 1 Ni Ni2 4 0.0000 0.5000 0.1558 1 Ni Ni3 2 0.0000 0.5000 0.5000 1 Ni Ni4 2 0.5000 0.5000 0.3282 1 Ni Ni5 1 0.5000 0.5000 0.0000 1 ]
OQMD
570287
NaTmMo
data_[Na4Tm4Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tm 1.2500 1.7500 1.0950 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8056] _cell_length_b [6.8056] _cell_length_c [6.8056] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaTmMo] _chemical_formula_sum '[Na4 Tm4 Mo4]' _cell_volume [315.2025] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.0000 1 Tm Tm1 4 0.2500 0.2500 0.2500 1 Mo Mo2 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm005048837
CsTlGeCl4
data_[Cs2Tl2Ge2Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tl 1.6200 1.9000 1.3325 Ge 2.0100 1.2500 0.7700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [5.2926] _cell_length_b [5.2926] _cell_length_c [16.8375] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [CsTlGeCl4] _chemical_formula_sum '[Cs2 Tl2 Ge2 Cl8]' _cell_volume [471.6508] _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 0.6429 1 Tl Tl1 2 0.0000 0.0000 0.3549 1 Ge Ge2 2 0.0000 0.0000 0.9927 1 Cl Cl3 4 0.0000 0.5000 0.4932 1 Cl Cl4 2 0.0000 0.0000 0.1761 1 Cl Cl5 2 0.0000 0.0000 0.8470 1 ]
ALEX_PBE
agm004183283
LiLa2Ta
data_[Li2La4Ta2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Ta 1.5000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.9876] _cell_length_b [3.1819] _cell_length_c [6.7196] _cell_angle_alpha [90.0000] _cell_angle_beta [95.6448] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LiLa2Ta] _chemical_formula_sum '[Li2 La4 Ta2]' _cell_volume [212.5083] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.5000 1 La La1 4 0.2480 0.0000 0.2347 1 Ta Ta2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005431179
ScFeP4
data_[Sc4Fe4P16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1064] _cell_length_b [7.1064] _cell_length_c [7.1064] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ScFeP4] _chemical_formula_sum '[Sc4 Fe4 P16]' _cell_volume [358.8802] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.5000 1 Fe Fe1 4 0.2500 0.2500 0.2500 1 P P2 16 0.1230 0.3770 0.6230 1 ]
OQMD
366702
Na2ZrU
data_[Na8Zr4U4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zr 1.3300 1.5500 0.8600 U 1.3800 1.7500 0.9913 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.3761] _cell_length_b [7.3761] _cell_length_c [7.3761] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Na2ZrU] _chemical_formula_sum '[Na8 Zr4 U4]' _cell_volume [401.3052] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 8 0.2500 0.2500 0.2500 1 Zr Zr1 4 0.0000 0.0000 0.0000 1 U U2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004949281
NpCu2NiO6
data_[Np4Cu8Ni4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.1267] _cell_length_b [9.1846] _cell_length_c [5.3666] _cell_angle_alpha [90.0000] _cell_angle_beta [99.9128] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [NpCu2NiO6] _chemical_formula_sum '[Np4 Cu8 Ni4 O24]' _cell_volume [491.6898] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Np Np0 4 0.0000 0.2622 0.7500 1 Cu Cu1 8 0.1953 0.4102 0.3151 1 Ni Ni2 4 0.0000 0.0859 0.2500 1 O O3 8 0.1053 0.2522 0.1007 1 O O4 8 0.1073 0.0859 0.6174 1 O O5 8 0.1274 0.4107 0.6340 1 ]
ALEX_PBE
agm003676709
Pr6Te5H
data_[Pr12Te10H2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Te 2.1000 1.4000 1.2933 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.7093] _cell_length_b [13.2635] _cell_length_c [7.7280] _cell_angle_alpha [90.0000] _cell_angle_beta [110.0821] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr6Te5H] _chemical_formula_sum '[Pr12 Te10 H2]' _cell_volume [742.1605] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 8 0.2284 0.1555 0.2293 1 Pr Pr1 4 0.2344 0.0000 0.7411 1 Te Te2 4 0.0000 0.1816 0.5000 1 Te Te3 4 0.0000 0.3381 0.0000 1 Te Te4 2 0.0000 0.5000 0.5000 1 H H5 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001104552
Sm3ThF
data_[Sm3Th1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Th 1.3000 1.8000 1.0800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.1320] _cell_length_b [5.1320] _cell_length_c [5.1320] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Sm3ThF] _chemical_formula_sum '[Sm3 Th1 F1]' _cell_volume [135.1672] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 3 0.0000 0.5000 0.5000 1 Th Th1 1 0.0000 0.0000 0.0000 1 F F2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004768156
Rb2MnIrO4
data_[Rb16Mn8Ir8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mn 1.5500 1.4000 0.6483 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [5.7586] _cell_length_b [13.8425] _cell_length_c [20.4223] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [Rb2MnIrO4] _chemical_formula_sum '[Rb16 Mn8 Ir8 O32]' _cell_volume [1627.9343] _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 [ Rb Rb0 16 0.0000 0.0000 0.1735 1 Mn Mn1 8 0.0000 0.0000 0.0000 1 Ir Ir2 8 0.0000 0.0000 0.5000 1 O O3 32 0.0087 0.1559 0.2517 1 ]
ALEX_PBE
agm003389238
Sm(HoPd)2
data_[Sm2Ho4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ho 1.2300 1.7500 1.0410 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.6456] _cell_length_b [4.6456] _cell_length_c [11.8985] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sm(HoPd)2] _chemical_formula_sum '[Sm2 Ho4 Pd4]' _cell_volume [256.7892] _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 Ho Ho1 4 0.0000 0.5000 0.2500 1 Pd Pd2 4 0.0000 0.0000 0.3891 1 ]
ALEX_PBE
agm003297226
CdAg4
data_[Cd2Ag8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.7001] _cell_length_b [5.0029] _cell_length_c [9.7540] _cell_angle_alpha [90.0000] _cell_angle_beta [111.9756] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [CdAg4] _chemical_formula_sum '[Cd2 Ag8]' _cell_volume [212.6931] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.0000 0.0000 0.0000 1 Ag Ag1 4 0.2036 0.2224 0.7773 1 Ag Ag2 4 0.4353 0.7242 0.9057 1 ]
OQMD
571097
NaDyW
data_[Na4Dy4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Dy 1.2200 1.7500 1.1310 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6429] _cell_length_b [6.6429] _cell_length_c [6.6429] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaDyW] _chemical_formula_sum '[Na4 Dy4 W4]' _cell_volume [293.1392] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.0000 1 Dy Dy1 4 0.2500 0.2500 0.7500 1 W W2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004832074
Rb2HoNpTe4
data_[Rb2Ho1Np1Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ho 1.2300 1.7500 1.0410 Np 1.3600 1.7500 1.0000 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.9254] _cell_length_b [4.5550] _cell_length_c [8.9182] _cell_angle_alpha [90.0000] _cell_angle_beta [107.1488] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Rb2HoNpTe4] _chemical_formula_sum '[Rb2 Ho1 Np1 Te4]' _cell_volume [307.6323] _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 0.5000 1 Rb Rb1 1 0.5000 0.5000 0.5000 1 Ho Ho2 1 0.0000 0.5000 0.0000 1 Np Np3 1 0.5000 0.0000 0.0000 1 Te Te4 2 0.2276 0.0000 0.1990 1 Te Te5 2 0.2622 0.5000 0.8005 1 ]
OQMD
416665
LuHf2Zr
data_[Lu4Hf8Zr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Hf 1.3000 1.5500 0.8500 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2334] _cell_length_b [7.2334] _cell_length_c [7.2334] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LuHf2Zr] _chemical_formula_sum '[Lu4 Hf8 Zr4]' _cell_volume [378.4722] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Lu Lu0 4 0.0000 0.0000 0.5000 1 Hf Hf1 8 0.2500 0.2500 0.2500 1 Zr Zr2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005798383
Tl6PdAu
data_[Tl18Pd3Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [13.6147] _cell_length_b [13.6147] _cell_length_c [5.4422] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tl6PdAu] _chemical_formula_sum '[Tl18 Pd3 Au3]' _cell_volume [873.6176] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 18 0.1096 0.2192 0.7080 1 Pd Pd1 3 -0.0000 -0.0000 0.5000 1 Au Au2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004203688
ZnTcRh2
data_[Zn3Tc3Rh6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Tc 1.9000 1.3500 0.7417 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.7497] _cell_length_b [2.7497] _cell_length_c [26.2571] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [ZnTcRh2] _chemical_formula_sum '[Zn3 Tc3 Rh6]' _cell_volume [171.9280] _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 [ Zn Zn0 3 0.0000 0.0000 0.7490 1 Tc Tc1 3 0.0000 0.0000 0.5019 1 Rh Rh2 3 0.0000 0.0000 0.0015 1 Rh Rh3 3 0.0000 0.0000 0.2476 1 ]
ALEX_PBE
agm005930103
La4NiTe
data_[La8Ni2Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ni 1.9100 1.3500 0.7400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.4029] _cell_length_b [6.9551] _cell_length_c [8.9560] _cell_angle_alpha [90.0000] _cell_angle_beta [109.9274] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [La4NiTe] _chemical_formula_sum '[La8 Ni2 Te2]' _cell_volume [374.9528] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0220 0.5006 0.7106 1 La La1 2 0.3926 0.7500 0.1176 1 La La2 2 0.4431 0.7500 0.5749 1 Ni Ni3 2 0.2284 0.2500 0.5605 1 Te Te4 2 0.2129 0.2500 0.0514 1 ]
ALEX_SCAN
agm001429211
Al2TlIrW
data_[Al2Tl1Ir1W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Tl 1.6200 1.9000 1.3325 Ir 2.2000 1.3500 0.7650 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9648] _cell_length_b [4.9648] _cell_length_c [4.7031] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Al2TlIrW] _chemical_formula_sum '[Al2 Tl1 Ir1 W1]' _cell_volume [115.9288] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.0000 0.5000 0.0000 1 Tl Tl1 1 0.0000 0.0000 0.5000 1 Ir Ir2 1 0.5000 0.5000 0.5000 1 W W3 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm003915815
CrCu2Tc
data_[Cr1Cu2Tc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cu 1.9000 1.3500 0.8200 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.5341] _cell_length_b [2.5341] _cell_length_c [7.8695] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CrCu2Tc] _chemical_formula_sum '[Cr1 Cu2 Tc1]' _cell_volume [50.5358] _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 0.7639 1 Cu Cu1 1 0.0000 0.0000 0.2378 1 Cu Cu2 1 0.5000 0.5000 0.0010 1 Tc Tc3 1 0.5000 0.5000 0.4973 1 ]
OQMD
952438
GaRePt
data_[Ga4Re4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Re 1.9000 1.3500 0.7125 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.8869] _cell_length_b [5.8869] _cell_length_c [5.8869] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [GaRePt] _chemical_formula_sum '[Ga4 Re4 Pt4]' _cell_volume [204.0101] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 4 0.0000 0.0000 0.0000 1 Re Re1 4 0.2500 0.2500 0.2500 1 Pt Pt2 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm002901277
Y2VCu
data_[Y8V4Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 V 1.6300 1.3500 0.7775 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.3886] _cell_length_b [4.3886] _cell_length_c [19.8730] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Y2VCu] _chemical_formula_sum '[Y8 V4 Cu4]' _cell_volume [382.7530] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 8 0.2416 0.2500 0.1250 1 V V1 4 0.0000 0.0000 0.5000 1 Cu Cu2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003339792
Er3(ZnHg2)2
data_[Er6Zn4Hg8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Zn 1.6500 1.3500 0.8800 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.7612] _cell_length_b [4.7696] _cell_length_c [8.8844] _cell_angle_alpha [90.0000] _cell_angle_beta [117.3742] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Er3(ZnHg2)2] _chemical_formula_sum '[Er6 Zn4 Hg8]' _cell_volume [404.9414] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.1634 0.5000 0.6681 1 Er Er1 2 0.0000 0.0000 0.0000 1 Zn Zn2 4 0.1110 0.5000 0.2835 1 Hg Hg3 4 0.0697 0.0000 0.3933 1 Hg Hg4 4 0.2074 0.5000 0.0550 1 ]
ALEX_PBE
agm001333190
AgSnSbPd
data_[Ag4Sn4Sb4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9592] _cell_length_b [6.9592] _cell_length_c [6.9592] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AgSnSbPd] _chemical_formula_sum '[Ag4 Sn4 Sb4 Pd4]' _cell_volume [337.0414] _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 [ Ag Ag0 4 0.0000 0.0000 0.0000 1 Sn Sn1 4 0.2500 0.2500 0.7500 1 Sb Sb2 4 0.2500 0.2500 0.2500 1 Pd Pd3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001560037
Ca2LaMnAs
data_[Ca2La1Mn1As1] 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 Mn 1.5500 1.4000 0.6483 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4597] _cell_length_b [5.4597] _cell_length_c [5.8374] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ca2LaMnAs] _chemical_formula_sum '[Ca2 La1 Mn1 As1]' _cell_volume [173.9994] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.5000 0.0000 1 La La1 1 0.0000 0.0000 0.5000 1 Mn Mn2 1 0.5000 0.5000 0.5000 1 As As3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004737560
Ac4Ce3PaN8
data_[Ac12Ce9Pa3N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ce 1.1200 1.8500 1.0800 Pa 1.5000 1.8000 1.0400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.3538] _cell_length_b [7.3538] _cell_length_c [18.4930] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ac4Ce3PaN8] _chemical_formula_sum '[Ac12 Ce9 Pa3 N24]' _cell_volume [866.0925] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 9 0.0000 0.5000 0.5000 1 Ac Ac1 3 -0.0000 -0.0000 0.5000 1 Ce Ce2 9 0.0000 0.5000 0.0000 1 Pa Pa3 3 -0.0000 -0.0000 0.0000 1 N N4 18 0.0152 0.5076 0.7344 1 N N5 6 0.0000 0.0000 0.2637 1 ]
OQMD
1551712
Er2AlCoIr
data_[Er4Al2Co2Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Al 1.6100 1.2500 0.6750 Co 1.8800 1.3500 0.7683 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.0474] _cell_length_b [8.3704] _cell_length_c [5.6293] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Er2AlCoIr] _chemical_formula_sum '[Er4 Al2 Co2 Ir2]' _cell_volume [190.7107] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.2007 0.4994 1 Al Al1 2 0.0000 0.0000 0.0115 1 Co Co2 2 0.0000 0.5000 0.7613 1 Ir Ir3 2 0.0000 0.5000 0.2283 1 ]
ALEX_PBE
agm006129317
Cs12Ag6I
data_[Cs24Ag12I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ag 1.9300 1.6000 1.0867 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Im-3] _cell_length_a [13.2647] _cell_length_b [13.2647] _cell_length_c [13.2647] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [204] _chemical_formula_structural [Cs12Ag6I] _chemical_formula_sum '[Cs24 Ag12 I2]' _cell_volume [2333.9730] _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 24 0.0000 0.3078 0.1819 1 Ag Ag1 12 0.0000 0.1078 0.5000 1 I I2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003406423
Ac2Th2Pb
data_[Ac4Th4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Th 1.3000 1.8000 1.0800 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.5787] _cell_length_b [4.5787] _cell_length_c [19.0060] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ac2Th2Pb] _chemical_formula_sum '[Ac4 Th4 Pb2]' _cell_volume [398.4521] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0000 0.4087 1 Th Th1 4 0.0000 0.5000 0.2500 1 Pb Pb2 2 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002339721
Th2GeRh2
data_[Th8Ge4Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Ge 2.0100 1.2500 0.7700 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.8953] _cell_length_b [5.4393] _cell_length_c [7.9361] _cell_angle_alpha [90.0000] _cell_angle_beta [106.5136] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Th2GeRh2] _chemical_formula_sum '[Th8 Ge4 Rh8]' _cell_volume [409.5304] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 8 0.1473 0.1481 0.6520 1 Ge Ge1 4 0.0000 0.3254 0.2500 1 Rh Rh2 8 0.1310 0.3757 0.0022 1 ]
ALEX_PBE
agm004963094
Tb2PaTaN6
data_[Tb6Pa3Ta3N18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pa 1.5000 1.8000 1.0400 Ta 1.5000 1.4500 0.8200 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [5.8001] _cell_length_b [5.8001] _cell_length_c [14.5775] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [Tb2PaTaN6] _chemical_formula_sum '[Tb6 Pa3 Ta3 N18]' _cell_volume [424.7052] _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 0.4616 1 Tb Tb1 3 0.0000 0.0000 0.9619 1 Pa Pa2 3 0.0000 0.0000 0.1894 1 Ta Ta3 3 0.0000 0.0000 0.6897 1 N N4 9 0.0691 0.3399 0.7547 1 N N5 9 0.0792 0.7119 0.2573 1 ]
ALEX_PBE
agm006013730
Ho2FeO5
data_[Ho8Fe4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.3610] _cell_length_b [3.6871] _cell_length_c [11.2563] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Ho2FeO5] _chemical_formula_sum '[Ho8 Fe4 O20]' _cell_volume [430.0197] _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 0.1026 0.2500 0.2784 1 Ho Ho1 4 0.1358 0.2500 0.9424 1 Fe Fe2 4 0.1847 0.2500 0.6219 1 O O3 4 0.0122 0.7500 0.8977 1 O O4 4 0.0130 0.2500 0.6660 1 O O5 4 0.2183 0.2500 0.4581 1 O O6 4 0.2390 0.7500 0.2743 1 O O7 4 0.2483 0.7500 0.6181 1 ]
ALEX_PBE
agm001449062
Hf2MnSiO
data_[Hf2Mn1Si1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Mn 1.5500 1.4000 0.6483 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0367] _cell_length_b [5.0367] _cell_length_c [3.5241] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Hf2MnSiO] _chemical_formula_sum '[Hf2 Mn1 Si1 O1]' _cell_volume [89.4013] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 2 0.0000 0.5000 0.0000 1 Mn Mn1 1 0.0000 0.0000 0.0000 1 Si Si2 1 0.5000 0.5000 0.5000 1 O O3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002905288
RbY2Zn
data_[Rb4Y8Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Y 1.2200 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [6.6893] _cell_length_b [6.6893] _cell_length_c [18.0791] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [RbY2Zn] _chemical_formula_sum '[Rb4 Y8 Zn4]' _cell_volume [808.9795] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.0000 0.0000 1 Y Y1 8 0.0000 0.2500 0.6250 1 Zn Zn2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005577202
Ac3Ce2Pb3
data_[Ac6Ce4Pb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ce 1.1200 1.8500 1.0800 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [9.8845] _cell_length_b [9.8845] _cell_length_c [6.8112] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [Ac3Ce2Pb3] _chemical_formula_sum '[Ac6 Ce4 Pb6]' _cell_volume [576.3150] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 6 0.0000 0.2510 0.7500 1 Ce Ce1 4 0.3333 0.6667 0.0000 1 Pb Pb2 6 0.0000 0.3968 0.2500 1 ]
ALEX_PBE
agm005427102
Sr4SiAg
data_[Sr16Si4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Si 1.9000 1.1000 0.5400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [9.7529] _cell_length_b [9.7529] _cell_length_c [9.7529] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Sr4SiAg] _chemical_formula_sum '[Sr16 Si4 Ag4]' _cell_volume [927.6945] _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 16 0.1258 0.1258 0.6258 1 Si Si1 4 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005184591
ErTmCuPd
data_[Er2Tm2Cu2Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.5174] _cell_length_b [3.6629] _cell_length_c [10.3293] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [ErTmCuPd] _chemical_formula_sum '[Er2 Tm2 Cu2 Pd2]' _cell_volume [170.9196] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 2 0.0000 0.0000 0.1392 1 Tm Tm1 2 0.5000 0.0000 0.8612 1 Cu Cu2 2 0.0000 0.0000 0.4204 1 Pd Pd3 2 0.5000 0.0000 0.5792 1 ]
ALEX_PBE
agm004131037
BeWAu2
data_[Be1W1Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 W 2.3600 1.3500 0.7667 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [2.7942] _cell_length_b [4.1298] _cell_length_c [5.5137] _cell_angle_alpha [90.0000] _cell_angle_beta [104.6042] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [BeWAu2] _chemical_formula_sum '[Be1 W1 Au2]' _cell_volume [61.5697] _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 0.5000 0.5000 0.0000 1 W W1 1 0.5000 0.5000 0.5000 1 Au Au2 2 0.1302 0.0000 0.7641 1 ]
ALEX_SCAN
agm003809415
AgSbRu2
data_[Ag1Sb1Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.1463] _cell_length_b [3.1463] _cell_length_c [6.3613] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AgSbRu2] _chemical_formula_sum '[Ag1 Sb1 Ru2]' _cell_volume [62.9726] _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 Sb Sb1 1 0.5000 0.5000 0.0000 1 Ru Ru2 2 0.0000 0.0000 0.2304 1 ]
ALEX_PBE
agm002651336
ZrCI2
data_[Zr4C4I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 C 2.5500 0.7000 0.3000 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0594] _cell_length_b [7.0594] _cell_length_c [7.0594] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ZrCI2] _chemical_formula_sum '[Zr4 C4 I8]' _cell_volume [351.8072] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.0000 0.5000 1 C C1 4 0.0000 0.0000 0.0000 1 I I2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001338975
CePmSnBi
data_[Ce4Pm4Sn4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pm 1.1300 1.8500 1.1100 Sn 1.9600 1.4500 0.8300 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8187] _cell_length_b [7.8187] _cell_length_c [7.8187] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CePmSnBi] _chemical_formula_sum '[Ce4 Pm4 Sn4 Bi4]' _cell_volume [477.9644] _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 0.7500 1 Pm Pm1 4 0.2500 0.2500 0.2500 1 Sn Sn2 4 0.0000 0.0000 0.5000 1 Bi Bi3 4 0.0000 0.0000 0.0000 1 ]
OQMD
486125
CoSiSb2
data_[Co4Si4Sb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7082] _cell_length_b [6.7082] _cell_length_c [6.7082] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CoSiSb2] _chemical_formula_sum '[Co4 Si4 Sb8]' _cell_volume [301.8646] _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 [ Co Co0 4 0.0000 0.0000 0.5000 1 Si Si1 4 0.0000 0.0000 0.0000 1 Sb Sb2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005671301
Nd10(InBi)3
data_[Nd10In3Bi3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 In 1.7800 1.5500 0.9400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [9.4100] _cell_length_b [9.4100] _cell_length_c [6.8155] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Nd10(InBi)3] _chemical_formula_sum '[Nd10 In3 Bi3]' _cell_volume [522.6500] _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 4 0.3333 0.6667 0.2475 1 Nd Nd1 3 0.0000 0.2398 0.5000 1 Nd Nd2 3 0.0000 0.7623 0.0000 1 In In3 3 0.0000 0.3961 0.0000 1 Bi Bi4 3 0.0000 0.6076 0.5000 1 ]
ALEX_PBE
agm004038261
YSi2Tc
data_[Y2Si4Tc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Si 1.9000 1.1000 0.5400 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.7375] _cell_length_b [7.3535] _cell_length_c [3.3256] _cell_angle_alpha [90.0000] _cell_angle_beta [100.8067] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [YSi2Tc] _chemical_formula_sum '[Y2 Si4 Tc2]' _cell_volume [137.8217] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.5000 0.0000 1 Si Si1 4 0.2500 0.2500 0.5000 1 Tc Tc2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003120653
CaBrO2
data_[Ca4Br4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [6.7261] _cell_length_b [6.9045] _cell_length_c [5.6422] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [33] _chemical_formula_structural [CaBrO2] _chemical_formula_sum '[Ca4 Br4 O8]' _cell_volume [262.0225] _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 0.2330 0.8664 0.9429 1 Br Br1 4 0.0216 0.2797 0.9510 1 O O2 4 0.0628 0.6172 0.1335 1 O O3 4 0.0798 0.1125 0.2223 1 ]
ALEX_PBE
agm006078629
Sc4Al3Re
data_[Sc8Al6Re2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Al 1.6100 1.2500 0.6750 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.7201] _cell_length_b [4.7201] _cell_length_c [13.4220] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sc4Al3Re] _chemical_formula_sum '[Sc8 Al6 Re2]' _cell_volume [299.0340] _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 8 0.0000 0.5000 0.1199 1 Al Al1 4 0.0000 0.0000 0.2448 1 Al Al2 2 0.0000 0.0000 0.5000 1 Re Re3 2 0.0000 0.0000 0.0000 1 ]
MP
mp-25262
TiO2
data_[Ti16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.4383] _cell_length_b [8.4383] _cell_length_c [8.4383] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [TiO2] _chemical_formula_sum '[Ti16 O32]' _cell_volume [600.8590] _cell_formula_units_Z [16] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 16 0.1250 0.1250 0.6250 1 O O1 32 0.1092 0.1092 0.3908 1 ]
ALEX_PBE
agm003427381
AcAg2Pd3
data_[Ac4Ag8Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ag 1.9300 1.6000 1.0867 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1417] _cell_length_b [4.1417] _cell_length_c [30.3871] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [AcAg2Pd3] _chemical_formula_sum '[Ac4 Ag8 Pd12]' _cell_volume [521.2431] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0000 0.1436 1 Ag Ag1 4 0.0000 0.0000 0.4001 1 Ag Ag2 4 0.0000 0.5000 0.2500 1 Pd Pd3 8 0.0000 0.5000 0.0435 1 Pd Pd4 4 0.0000 0.0000 0.3122 1 ]
ALEX_SCAN
agm004320933
SrOs2Rh
data_[Sr1Os2Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Os 2.2000 1.3000 0.6730 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8310] _cell_length_b [3.8310] _cell_length_c [4.6288] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrOs2Rh] _chemical_formula_sum '[Sr1 Os2 Rh1]' _cell_volume [67.9350] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.5000 1 Os Os1 2 0.0000 0.5000 0.0000 1 Rh Rh2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004220834
YRe2Os
data_[Y2Re4Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Re 1.9000 1.3500 0.7125 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.3556] _cell_length_b [8.8875] _cell_length_c [2.8735] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [YRe2Os] _chemical_formula_sum '[Y2 Re4 Os2]' _cell_volume [136.7725] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.5000 0.5000 1 Re Re1 4 0.2500 0.2500 0.0000 1 Os Os2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003474858
Er5Bi2N
data_[Er20Bi8N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Bi 2.0200 1.6000 1.0350 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.4146] _cell_length_b [16.2738] _cell_length_c [13.7847] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Er5Bi2N] _chemical_formula_sum '[Er20 Bi8 N4]' _cell_volume [990.3181] _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 [ Er Er0 8 0.0000 0.1948 0.0582 1 Er Er1 8 0.0000 0.3935 0.1201 1 Er Er2 4 0.0000 0.2404 0.7500 1 Bi Bi3 8 0.0000 0.4176 0.6260 1 N N4 4 0.0000 0.3113 0.2500 1 ]
OQMD
750012
LiMg2CrCu4
data_[Li1Mg2Cr1Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 Cr 1.6600 1.4000 0.9400 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2768] _cell_length_b [4.2768] _cell_length_c [5.9271] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiMg2CrCu4] _chemical_formula_sum '[Li1 Mg2 Cr1 Cu4]' _cell_volume [108.4123] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.5000 0.0000 1 Mg Mg1 1 0.0000 0.0000 0.0000 1 Mg Mg2 1 0.5000 0.5000 0.5000 1 Cr Cr3 1 0.0000 0.0000 0.5000 1 Cu Cu4 4 0.0000 0.5000 0.2667 1 ]
ALEX_PBE
agm002729209
InRuS2
data_[In4Ru4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ru 2.2000 1.3000 0.6610 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4078] _cell_length_b [6.4078] _cell_length_c [6.4078] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [InRuS2] _chemical_formula_sum '[In4 Ru4 S8]' _cell_volume [263.1032] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 4 0.0000 0.0000 0.5000 1 Ru Ru1 4 0.0000 0.0000 0.0000 1 S S2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003955073
Zr2MnTc
data_[Zr2Mn1Tc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Mn 1.5500 1.4000 0.6483 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.9722] _cell_length_b [2.9722] _cell_length_c [8.0884] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Zr2MnTc] _chemical_formula_sum '[Zr2 Mn1 Tc1]' _cell_volume [71.4519] _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 0.0000 0.9569 1 Zr Zr1 1 0.5000 0.5000 0.3011 1 Mn Mn2 1 0.0000 0.0000 0.5408 1 Tc Tc3 1 0.5000 0.5000 0.7011 1 ]
ALEX_PBE
agm001057381
CaMnSb
data_[Ca2Mn2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mn 1.5500 1.4000 0.6483 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.3815] _cell_length_b [4.3815] _cell_length_c [7.5706] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [CaMnSb] _chemical_formula_sum '[Ca2 Mn2 Sb2]' _cell_volume [145.3363] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.5000 0.8304 1 Mn Mn1 2 0.0000 0.0000 0.5000 1 Sb Sb2 2 0.0000 0.5000 0.2697 1 ]
ALEX_SCAN
agm001444734
RbCdFeRh2
data_[Rb1Cd1Fe1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cd 1.6900 1.5500 1.0900 Fe 1.8300 1.4000 0.8525 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9351] _cell_length_b [4.9351] _cell_length_c [5.4579] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbCdFeRh2] _chemical_formula_sum '[Rb1 Cd1 Fe1 Rh2]' _cell_volume [132.9290] _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 Cd Cd1 1 0.5000 0.5000 0.0000 1 Fe Fe2 1 0.0000 0.0000 0.5000 1 Rh Rh3 2 0.0000 0.5000 0.0000 1 ]
ALEX_SCAN
agm001794011
CsAsSe2N
data_[Cs1As1Se2N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.6341] _cell_length_b [5.6341] _cell_length_c [4.2165] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsAsSe2N] _chemical_formula_sum '[Cs1 As1 Se2 N1]' _cell_volume [133.8442] _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 [ Cs Cs0 1 0.0000 0.0000 0.0000 1 As As1 1 0.5000 0.5000 0.5000 1 Se Se2 2 0.0000 0.5000 0.0000 1 N N3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004226938
ZnCu2Os
data_[Zn1Cu2Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.5690] _cell_length_b [3.8985] _cell_length_c [5.2672] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [ZnCu2Os] _chemical_formula_sum '[Zn1 Cu2 Os1]' _cell_volume [52.7525] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.0000 0.5000 0.5000 1 Cu Cu1 2 0.5000 0.0000 0.2482 1 Os Os2 1 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001154750
HoThIn2
data_[Ho1Th1In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Th 1.3000 1.8000 1.0800 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5375] _cell_length_b [3.5375] _cell_length_c [8.7762] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HoThIn2] _chemical_formula_sum '[Ho1 Th1 In2]' _cell_volume [109.8234] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 1 0.0000 0.0000 0.0000 1 Th Th1 1 0.0000 0.0000 0.5000 1 In In2 2 0.5000 0.5000 0.2393 1 ]
ALEX_PBE
agm003333152
K3(TlIn2)2
data_[K6Tl4In8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.0290] _cell_length_b [5.3582] _cell_length_c [10.1596] _cell_angle_alpha [90.0000] _cell_angle_beta [112.3688] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K3(TlIn2)2] _chemical_formula_sum '[K6 Tl4 In8]' _cell_volume [655.8998] _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 0.1163 0.5000 0.3572 1 K K1 2 0.0000 0.0000 0.0000 1 Tl Tl2 4 0.2129 0.5000 0.7389 1 In In3 4 0.0798 0.0000 0.6482 1 In In4 4 0.2045 0.5000 0.0526 1 ]
OQMD
1259868
PrZnInO3
data_[Pr4Zn4In4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.6104] _cell_length_b [13.9271] _cell_length_c [8.2169] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [PrZnInO3] _chemical_formula_sum '[Pr4 Zn4 In4 O12]' _cell_volume [413.1639] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.0000 0.0000 1 Zn Zn1 4 0.0000 0.3264 0.7500 1 In In2 4 0.0000 0.3250 0.2500 1 O O3 8 0.0000 0.3913 0.5460 1 O O4 4 0.0000 0.0824 0.7500 1 ]
ALEX_PBE
agm003462840
Co(PdO2)2
data_[Co2Pd4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.9675] _cell_length_b [2.9998] _cell_length_c [4.4520] _cell_angle_alpha [90.0000] _cell_angle_beta [110.7747] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Co(PdO2)2] _chemical_formula_sum '[Co2 Pd4 O8]' _cell_volume [149.4341] _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 [ Co Co0 2 0.0000 0.0000 0.0000 1 Pd Pd1 4 0.2018 0.5000 0.6556 1 O O2 4 0.0518 0.5000 0.2812 1 O O3 4 0.1496 0.0000 0.9388 1 ]
ALEX_PBE
agm003464883
Sc2SiS4
data_[Sc4Si2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Si 1.9000 1.1000 0.5400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [5.9199] _cell_length_b [5.9199] _cell_length_c [10.1867] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [Sc2SiS4] _chemical_formula_sum '[Sc4 Si2 S8]' _cell_volume [356.9961] _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 0.5000 0.2500 1 Si Si1 2 0.0000 0.0000 0.0000 1 S S2 8 0.2206 0.2206 0.1184 1 ]
ALEX_PBE
agm002431831
Au3CI
data_[Au3C1I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Au 2.5400 1.3500 1.0700 C 2.5500 0.7000 0.3000 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5589] _cell_length_b [4.5589] _cell_length_c [4.5589] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Au3CI] _chemical_formula_sum '[Au3 C1 I1]' _cell_volume [94.7504] _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 [ Au Au0 3 0.0000 0.5000 0.5000 1 C C1 1 0.5000 0.5000 0.5000 1 I I2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002982942
Y(TaH)2
data_[Y2Ta4H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ta 1.5000 1.4500 0.8200 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.0203] _cell_length_b [7.0203] _cell_length_c [3.0253] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Y(TaH)2] _chemical_formula_sum '[Y2 Ta4 H4]' _cell_volume [149.1022] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.0000 0.0000 1 Ta Ta1 4 0.1322 0.6322 0.5000 1 H H2 4 0.0988 0.4012 0.0000 1 ]
ALEX_PBE
agm004537586
Sr2NpAs3Pd4
data_[Sr2Np1As3Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Np 1.3600 1.7500 1.0000 As 2.1800 1.1500 0.6600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.3283] _cell_length_b [4.3283] _cell_length_c [11.5789] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Sr2NpAs3Pd4] _chemical_formula_sum '[Sr2 Np1 As3 Pd4]' _cell_volume [216.9179] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.5000 0.7783 1 Np Np1 1 0.5000 0.5000 0.5000 1 As As2 2 0.0000 0.5000 0.1234 1 As As3 1 0.0000 0.0000 0.5000 1 Pd Pd4 2 0.0000 0.5000 0.3411 1 Pd Pd5 1 0.0000 0.0000 0.0000 1 Pd Pd6 1 0.5000 0.5000 0.0000 1 ]
OQMD
1048394
PdPtSO
data_[Pd4Pt4S4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [5.6375] _cell_length_b [7.3809] _cell_length_c [5.6026] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [29] _chemical_formula_structural [PdPtSO] _chemical_formula_sum '[Pd4 Pt4 S4 O4]' _cell_volume [233.1190] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pd Pd0 4 0.0775 0.3361 0.5215 1 Pt Pt1 4 0.0129 0.8058 0.5876 1 S S2 4 0.0966 0.9065 0.1923 1 O O3 4 0.1943 0.5840 0.4486 1 ]
ALEX_PBE
agm002802157
Ta2BeTc
data_[Ta8Be4Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Be 1.5700 1.0500 0.5900 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.9644] _cell_length_b [6.9644] _cell_length_c [5.2288] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Ta2BeTc] _chemical_formula_sum '[Ta8 Be4 Tc4]' _cell_volume [253.6091] _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 8 0.2294 0.2500 0.1250 1 Be Be1 4 0.0000 0.0000 0.0000 1 Tc Tc2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003404993
Nd2ErAu2
data_[Nd4Er2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Er 1.2400 1.7500 1.0300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.0049] _cell_length_b [7.0962] _cell_length_c [9.7690] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Nd2ErAu2] _chemical_formula_sum '[Nd4 Er2 Au4]' _cell_volume [277.6347] _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 0.0000 0.5000 0.1991 1 Er Er1 2 0.0000 0.0000 0.0000 1 Au Au2 4 0.0000 0.2094 0.5000 1 ]
ALEX_PBE
agm005675129
UZnGe
data_[U4Zn4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Zn 1.6500 1.3500 0.8800 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.4262] _cell_length_b [6.1899] _cell_length_c [8.2858] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [UZnGe] _chemical_formula_sum '[U4 Zn4 Ge4]' _cell_volume [227.0106] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 4 0.0000 0.1976 0.5000 1 Zn Zn1 4 0.0000 0.0000 0.1481 1 Ge Ge2 4 0.0000 0.5000 0.2000 1 ]
ALEX_PBE
agm003806748
Co2CuP
data_[Co6Cu3P3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.6227] _cell_length_b [2.6227] _cell_length_c [23.3288] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Co2CuP] _chemical_formula_sum '[Co6 Cu3 P3]' _cell_volume [138.9737] _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 [ Co Co0 3 0.0000 0.0000 0.0060 1 Co Co1 3 0.0000 0.0000 0.2532 1 Cu Cu2 3 0.0000 0.0000 0.4976 1 P P3 3 0.0000 0.0000 0.7431 1 ]
OQMD
1136596
Mg2TcOs
data_[Mg8Tc4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Tc 1.9000 1.3500 0.7417 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2540] _cell_length_b [6.2540] _cell_length_c [6.2540] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Mg2TcOs] _chemical_formula_sum '[Mg8 Tc4 Os4]' _cell_volume [244.6076] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.5000 1 Mg Mg1 4 0.2500 0.2500 0.7500 1 Tc Tc2 4 0.0000 0.0000 0.0000 1 Os Os3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003453260
Tl4Se2Cl
data_[Tl8Se4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Se 2.5500 1.1500 1.0133 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8.0859] _cell_length_b [8.2540] _cell_length_c [8.5605] _cell_angle_alpha [108.0287] _cell_angle_beta [105.6030] _cell_angle_gamma [110.0978] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Tl4Se2Cl] _chemical_formula_sum '[Tl8 Se4 Cl2]' _cell_volume [462.9464] _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 1 0.0205 0.7395 0.6330 1 Tl Tl1 1 0.2351 0.1215 0.5028 1 Tl Tl2 1 0.3536 0.4179 0.1259 1 Tl Tl3 1 0.3937 0.8936 0.1193 1 Tl Tl4 1 0.5013 0.7245 0.6365 1 Tl Tl5 1 0.7484 0.1888 0.6290 1 Tl Tl6 1 0.7971 0.6447 0.0590 1 Tl Tl7 1 0.8887 0.2591 0.2277 1 Se Se8 1 0.1677 0.6767 0.3011 1 Se Se9 1 0.5836 0.1679 0.8579 1 Se Se10 1 0.6195 0.3563 0.4375 1 Se Se11 1 0.7478 0.8707 0.4229 1 Cl Cl12 1 0.0521 0.0016 0.0210 1 Cl Cl13 1 0.1410 0.4372 0.7764 1 ]
ALEX_PBE
agm001492483
TaV2HgCl
data_[Ta1V2Hg1Cl1] 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 Hg 2.0000 1.5000 1.2450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2457] _cell_length_b [4.2457] _cell_length_c [5.2487] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TaV2HgCl] _chemical_formula_sum '[Ta1 V2 Hg1 Cl1]' _cell_volume [94.6142] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.5000 0.5000 0.5000 1 V V1 2 0.0000 0.5000 0.0000 1 Hg Hg2 1 0.0000 0.0000 0.5000 1 Cl Cl3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002904885
ZnTcGe2
data_[Zn4Tc4Ge8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Tc 1.9000 1.3500 0.7417 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.7690] _cell_length_b [5.7690] _cell_length_c [11.1753] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [ZnTcGe2] _chemical_formula_sum '[Zn4 Tc4 Ge8]' _cell_volume [371.9300] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.0000 0.0000 0.5000 1 Tc Tc1 4 0.0000 0.0000 0.0000 1 Ge Ge2 8 0.2250 0.2500 0.1250 1 ]
ALEX_PBE
agm003549696
Ce3BiP3
data_[Ce18Bi6P18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Bi 2.0200 1.6000 1.0350 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [8.7135] _cell_length_b [8.7135] _cell_length_c [17.4714] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Ce3BiP3] _chemical_formula_sum '[Ce18 Bi6 P18]' _cell_volume [1148.7904] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 18 0.0066 0.6591 0.9158 1 Bi Bi1 6 0.0000 0.0000 0.3369 1 P P2 18 0.0048 0.6933 0.0893 1 ]
OQMD
437228
AcTm2Mo
data_[Ac4Tm8Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tm 1.2500 1.7500 1.0950 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.5257] _cell_length_b [7.5257] _cell_length_c [7.5257] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [AcTm2Mo] _chemical_formula_sum '[Ac4 Tm8 Mo4]' _cell_volume [426.2257] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0000 0.5000 1 Tm Tm1 8 0.2500 0.2500 0.2500 1 Mo Mo2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003594910
La(HoPb)4
data_[La2Ho8Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ho 1.2300 1.7500 1.0410 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4_2/nmc] _cell_length_a [8.0154] _cell_length_b [8.0154] _cell_length_c [9.3411] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [137] _chemical_formula_structural [La(HoPb)4] _chemical_formula_sum '[La2 Ho8 Pb8]' _cell_volume [600.1334] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.0000 1 Ho Ho1 8 0.0000 0.2528 0.3727 1 Pb Pb2 8 0.0000 0.2802 0.7020 1 ]
ALEX_PBE
agm004465712
KSn
data_[K6Sn6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [9.9054] _cell_length_b [9.9054] _cell_length_c [6.0715] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [KSn] _chemical_formula_sum '[K6 Sn6]' _cell_volume [515.9111] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 6 0.1865 0.3730 0.7500 1 Sn Sn1 6 0.1336 0.5668 0.2500 1 ]
ALEX_PBE
agm004800703
KZn2Ga4Au
data_[K3Zn6Ga12Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.4145] _cell_length_b [4.4145] _cell_length_c [31.0730] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [KZn2Ga4Au] _chemical_formula_sum '[K3 Zn6 Ga12 Au3]' _cell_volume [524.4169] _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 [ K K0 3 0.0000 0.0000 0.0000 1 Zn Zn1 6 0.0000 0.0000 0.2461 1 Ga Ga2 6 0.0000 0.0000 0.1278 1 Ga Ga3 6 0.0000 0.0000 0.4112 1 Au Au4 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm003540111
Be9VMo2
data_[Be27V3Mo6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 V 1.6300 1.3500 0.7775 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.4008] _cell_length_b [4.4008] _cell_length_c [20.6592] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Be9VMo2] _chemical_formula_sum '[Be27 V3 Mo6]' _cell_volume [346.4973] _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 [ Be Be0 18 0.0039 0.5020 0.9185 1 Be Be1 6 0.0000 0.0000 0.3342 1 Be Be2 3 -0.0000 -0.0000 0.5000 1 V V3 3 0.0000 0.0000 0.0000 1 Mo Mo4 6 0.0000 0.0000 0.1439 1 ]
ALEX_PBE
agm002814754
ZnSnCl2
data_[Zn4Sn4Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Sn 1.9600 1.4500 0.8300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.9045] _cell_length_b [6.9045] _cell_length_c [9.9382] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [ZnSnCl2] _chemical_formula_sum '[Zn4 Sn4 Cl8]' _cell_volume [473.7767] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.0000 0.0000 0.5000 1 Sn Sn1 4 0.0000 0.0000 0.0000 1 Cl Cl2 8 0.1389 0.2500 0.6250 1 ]
ALEX_SCAN
agm003199891
SrLi4Zn
data_[Sr4Li16Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.0196] _cell_length_b [8.0196] _cell_length_c [8.0196] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrLi4Zn] _chemical_formula_sum '[Sr4 Li16 Zn4]' _cell_volume [515.7808] _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 0.7500 1 Li Li1 16 0.1280 0.1280 0.3720 1 Zn Zn2 4 0.0000 0.0000 0.0000 1 ]
OQMD
743315
ScZnAu2
data_[Sc4Zn4Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5778] _cell_length_b [6.5778] _cell_length_c [6.5778] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ScZnAu2] _chemical_formula_sum '[Sc4 Zn4 Au8]' _cell_volume [284.6057] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.0000 1 Zn Zn1 4 0.2500 0.2500 0.7500 1 Au Au2 4 0.0000 0.0000 0.5000 1 Au Au3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005809887
Mg3SnPd
data_[Mg6Sn2Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [8.8743] _cell_length_b [3.0720] _cell_length_c [7.7544] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [Mg3SnPd] _chemical_formula_sum '[Mg6 Sn2 Pd2]' _cell_volume [211.3963] _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 0.0498 0.0000 0.7863 1 Mg Mg1 2 0.2500 0.0000 0.4350 1 Sn Sn2 2 0.2500 0.5000 0.0558 1 Pd Pd3 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005812031
CaGe2Rh3
data_[Ca6Ge12Rh18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ge 2.0100 1.2500 0.7700 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.4062] _cell_length_b [4.0658] _cell_length_c [9.8072] _cell_angle_alpha [90.0000] _cell_angle_beta [108.0714] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CaGe2Rh3] _chemical_formula_sum '[Ca6 Ge12 Rh18]' _cell_volume [621.9193] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.1610 0.0000 0.2021 1 Ca Ca1 2 0.0000 0.0000 0.5000 1 Ge Ge2 4 0.0374 0.5000 0.2841 1 Ge Ge3 4 0.1397 0.5000 0.9523 1 Ge Ge4 4 0.1915 0.0000 0.6246 1 Rh Rh5 4 0.0390 0.0000 0.8338 1 Rh Rh6 4 0.1182 0.5000 0.6969 1 Rh Rh7 4 0.1809 0.5000 0.4630 1 Rh Rh8 4 0.2146 0.0000 0.8914 1 Rh Rh9 2 0.0000 0.5000 0.0000 1 ]