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alldb_clean

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8.78k
ALEX_PBE
agm005185754
HfGaCoPd
data_[Hf2Ga2Co2Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.0505] _cell_length_b [4.0505] _cell_length_c [7.3470] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [HfGaCoPd] _chemical_formula_sum '[Hf2 Ga2 Co2 Pd2]' _cell_volume [120.5412] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 2 0.0000 0.0000 0.0000 1 Ga Ga1 2 0.0000 0.0000 0.5000 1 Co Co2 2 0.0000 0.5000 0.2500 1 Pd Pd3 2 0.0000 0.5000 0.7500 1 ]
ALEX_PBE
agm004422714
Sc2RuPt
data_[Sc2Ru1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ru 2.2000 1.3000 0.6610 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.6091] _cell_length_b [3.6091] _cell_length_c [5.6298] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Sc2RuPt] _chemical_formula_sum '[Sc2 Ru1 Pt1]' _cell_volume [73.3295] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.9497 1 Sc Sc1 1 0.5000 0.5000 0.2961 1 Ru Ru2 1 0.5000 0.5000 0.7961 1 Pt Pt3 1 0.0000 0.0000 0.4581 1 ]
ALEX_SCAN
agm002368552
Pa3(Al2Ge)2
data_[Pa3Al4Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Al 1.6100 1.2500 0.6750 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [6.8437] _cell_length_b [6.8437] _cell_length_c [4.3367] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Pa3(Al2Ge)2] _chemical_formula_sum '[Pa3 Al4 Ge2]' _cell_volume [175.8995] _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 3 0.0000 0.4188 0.0000 1 Al Al1 3 0.0000 0.7600 0.5000 1 Al Al2 1 0.0000 0.0000 0.0000 1 Ge Ge3 2 0.3333 0.6667 0.5000 1 ]
ALEX_PBE
agm001458314
Co2HgBiCl
data_[Co2Hg1Bi1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Hg 2.0000 1.5000 1.2450 Bi 2.0200 1.6000 1.0350 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9759] _cell_length_b [4.9759] _cell_length_c [5.6688] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Co2HgBiCl] _chemical_formula_sum '[Co2 Hg1 Bi1 Cl1]' _cell_volume [140.3559] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 2 0.0000 0.5000 0.0000 1 Hg Hg1 1 0.0000 0.0000 0.0000 1 Bi Bi2 1 0.0000 0.0000 0.5000 1 Cl Cl3 1 0.5000 0.5000 0.5000 1 ]
QE_TB
JQE-192625
CaTaBe
data_[Ca1Ta1Be1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ta 1.5000 1.4500 0.8200 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [2.7180] _cell_length_b [2.7180] _cell_length_c [6.3860] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [CaTaBe] _chemical_formula_sum '[Ca1 Ta1 Be1]' _cell_volume [40.8575] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.3333 0.6667 0.3163 1 Ta Ta1 1 0.6667 0.3333 0.7061 1 Be Be2 1 0.0000 0.0000 0.9776 1 ]
ALEX_PBE
agm002609259
BaTc3Au
data_[Ba1Tc3Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tc 1.9000 1.3500 0.7417 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9589] _cell_length_b [4.9589] _cell_length_c [4.9589] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BaTc3Au] _chemical_formula_sum '[Ba1 Tc3 Au1]' _cell_volume [121.9416] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.5000 1 Tc Tc1 3 0.0000 0.5000 0.5000 1 Au Au2 1 0.0000 0.0000 0.0000 1 ]
OQMD
504200
CuHgRu2
data_[Cu4Hg4Ru8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Hg 2.0000 1.5000 1.2450 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2467] _cell_length_b [6.2467] _cell_length_c [6.2467] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CuHgRu2] _chemical_formula_sum '[Cu4 Hg4 Ru8]' _cell_volume [243.7485] _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 [ Cu Cu0 4 0.0000 0.0000 0.5000 1 Hg Hg1 4 0.0000 0.0000 0.0000 1 Ru Ru2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm002823154
CuGeRu2
data_[Cu4Ge4Ru8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.8586] _cell_length_b [6.8586] _cell_length_c [5.1174] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [CuGeRu2] _chemical_formula_sum '[Cu4 Ge4 Ru8]' _cell_volume [240.7197] _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 [ Cu Cu0 4 0.0000 0.0000 0.5000 1 Ge Ge1 4 0.0000 0.0000 0.0000 1 Ru Ru2 8 0.2328 0.2500 0.1250 1 ]
ALEX_PBE
agm005641940
Mg2Zn3Ag8
data_[Mg4Zn6Ag16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [8.7370] _cell_length_b [16.0461] _cell_length_c [3.5626] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Mg2Zn3Ag8] _chemical_formula_sum '[Mg4 Zn6 Ag16]' _cell_volume [499.4638] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.2594 0.5000 1 Zn Zn1 4 0.2387 0.0000 0.0000 1 Zn Zn2 2 0.0000 0.0000 0.5000 1 Ag Ag3 8 0.2490 0.3681 0.5000 1 Ag Ag4 4 0.0000 0.1242 0.0000 1 Ag Ag5 4 0.0000 0.4051 0.0000 1 ]
ALEX_PBE
agm004524890
Nd2Al3CdAu4
data_[Nd2Al3Cd1Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Al 1.6100 1.2500 0.6750 Cd 1.6900 1.5500 1.0900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.4636] _cell_length_b [4.4636] _cell_length_c [10.7460] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Nd2Al3CdAu4] _chemical_formula_sum '[Nd2 Al3 Cd1 Au4]' _cell_volume [214.1054] _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 2 0.0000 0.5000 0.7432 1 Al Al1 2 0.0000 0.5000 0.3763 1 Al Al2 1 0.5000 0.5000 0.0000 1 Cd Cd3 1 0.0000 0.0000 0.0000 1 Au Au4 2 0.0000 0.5000 0.1462 1 Au Au5 1 0.0000 0.0000 0.5000 1 Au Au6 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001836331
HoTlGa
data_[Ho2Tl2Ga2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Tl 1.6200 1.9000 1.3325 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.5015] _cell_length_b [3.5015] _cell_length_c [11.8924] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [HoTlGa] _chemical_formula_sum '[Ho2 Tl2 Ga2]' _cell_volume [145.8029] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.0000 0.0000 0.6305 1 Tl Tl1 2 0.0000 0.0000 0.9373 1 Ga Ga2 2 0.0000 0.0000 0.2821 1 ]
ALEX_PBE
agm001350142
LiGdTlAg
data_[Li4Gd4Tl4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Gd 1.2000 1.8000 1.0750 Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1521] _cell_length_b [7.1521] _cell_length_c [7.1521] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiGdTlAg] _chemical_formula_sum '[Li4 Gd4 Tl4 Ag4]' _cell_volume [365.8448] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2500 0.2500 0.2500 1 Gd Gd1 4 0.2500 0.2500 0.7500 1 Tl Tl2 4 0.0000 0.0000 0.5000 1 Ag Ag3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005846951
FeSeO4
data_[Fe4Se4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [5.6951] _cell_length_b [6.9980] _cell_length_c [7.4733] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [FeSeO4] _chemical_formula_sum '[Fe4 Se4 O16]' _cell_volume [297.8470] _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 [ Fe Fe0 4 0.0000 0.0000 0.5000 1 Se Se1 4 0.0000 0.2500 0.8970 1 O O2 8 0.0000 0.0489 0.7776 1 O O3 8 0.2476 0.2500 0.4811 1 ]
ALEX_PBE
agm001484165
LaAl2CrC
data_[La1Al2Cr1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Al 1.6100 1.2500 0.6750 Cr 1.6600 1.4000 0.9400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6593] _cell_length_b [4.6593] _cell_length_c [5.0762] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaAl2CrC] _chemical_formula_sum '[La1 Al2 Cr1 C1]' _cell_volume [110.1970] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.5000 1 Al Al1 2 0.0000 0.5000 0.0000 1 Cr Cr2 1 0.0000 0.0000 0.0000 1 C C3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003678993
Tb5Ho6Th
data_[Tb10Ho12Th2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ho 1.2300 1.7500 1.0410 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.1475] _cell_length_b [10.6362] _cell_length_c [11.7352] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0204] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb5Ho6Th] _chemical_formula_sum '[Tb10 Ho12 Th2]' _cell_volume [755.6067] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.1672 0.5000 1 Tb Tb1 4 0.0000 0.3333 0.0000 1 Tb Tb2 2 0.0000 0.5000 0.5000 1 Ho Ho3 8 0.2481 0.1650 0.2494 1 Ho Ho4 4 0.2469 0.0000 0.7507 1 Th Th5 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005577928
La3Sm2Ag3
data_[La6Sm4Ag6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sm 1.1700 1.8500 1.2290 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.7963] _cell_length_b [5.5191] _cell_length_c [22.5199] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [La3Sm2Ag3] _chemical_formula_sum '[La6 Sm4 Ag6]' _cell_volume [471.8431] _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 0.0000 0.5000 0.3791 1 La La1 2 0.0000 0.0000 0.5000 1 Sm Sm2 4 0.0000 0.0000 0.2684 1 Ag Ag3 4 0.0000 0.5000 0.1209 1 Ag Ag4 2 0.0000 0.0000 0.0000 1 ]
OQMD
1428023
CeNb3C
data_[Ce1Nb3C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Nb 1.6000 1.4500 0.8200 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5244] _cell_length_b [4.5244] _cell_length_c [4.5244] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CeNb3C] _chemical_formula_sum '[Ce1 Nb3 C1]' _cell_volume [92.6158] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.5000 0.5000 0.5000 1 Nb Nb1 3 0.0000 0.0000 0.5000 1 C C2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005004301
SrMgZn2Ni
data_[Sr2Mg2Zn4Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.2777] _cell_length_b [4.2956] _cell_length_c [11.3803] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [SrMgZn2Ni] _chemical_formula_sum '[Sr2 Mg2 Zn4 Ni2]' _cell_volume [209.1147] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.4368 1 Mg Mg1 2 0.0000 0.5000 0.1982 1 Zn Zn2 2 0.0000 0.0000 0.0433 1 Zn Zn3 2 0.0000 0.5000 0.7052 1 Ni Ni4 2 0.0000 0.0000 0.8285 1 ]
ALEX_PBE
agm001554059
Na2VPdPt
data_[Na2V1Pd1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 V 1.6300 1.3500 0.7775 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3061] _cell_length_b [5.3061] _cell_length_c [4.5813] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Na2VPdPt] _chemical_formula_sum '[Na2 V1 Pd1 Pt1]' _cell_volume [128.9865] _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 [ Na Na0 2 0.0000 0.5000 0.0000 1 V V1 1 0.0000 0.0000 0.0000 1 Pd Pd2 1 0.5000 0.5000 0.5000 1 Pt Pt3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005186900
LiSmMgTl
data_[Li4Sm4Mg4Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sm 1.1700 1.8500 1.2290 Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2707] _cell_length_b [7.2707] _cell_length_c [7.2707] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiSmMgTl] _chemical_formula_sum '[Li4 Sm4 Mg4 Tl4]' _cell_volume [384.3589] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2500 0.2500 0.2500 1 Sm Sm1 4 0.0000 0.0000 0.5000 1 Mg Mg2 4 0.0000 0.0000 0.0000 1 Tl Tl3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm001324062
DyCdNiAg
data_[Dy4Cd4Ni4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Cd 1.6900 1.5500 1.0900 Ni 1.9100 1.3500 0.7400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7732] _cell_length_b [6.7732] _cell_length_c [6.7732] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [DyCdNiAg] _chemical_formula_sum '[Dy4 Cd4 Ni4 Ag4]' _cell_volume [310.7301] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.0000 0.0000 1 Cd Cd1 4 0.0000 0.0000 0.5000 1 Ni Ni2 4 0.2500 0.2500 0.2500 1 Ag Ag3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm001174988
NdDyFe4
data_[Nd4Dy4Fe16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3607] _cell_length_b [7.3607] _cell_length_c [7.3607] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NdDyFe4] _chemical_formula_sum '[Nd4 Dy4 Fe16]' _cell_volume [398.8059] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.0000 0.0000 1 Dy Dy1 4 0.2500 0.2500 0.7500 1 Fe Fe2 16 0.1247 0.1247 0.3753 1 ]
ALEX_PBE
agm002513943
LiMg3Cu
data_[Li1Mg3Cu1] 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 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.8072] _cell_length_b [4.8072] _cell_length_c [4.8072] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LiMg3Cu] _chemical_formula_sum '[Li1 Mg3 Cu1]' _cell_volume [111.0875] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.0000 1 Mg Mg1 3 0.0000 0.0000 0.5000 1 Cu Cu2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003979732
KCoW2
data_[K2Co2W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Co 1.8800 1.3500 0.7683 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [3.2123] _cell_length_b [4.5091] _cell_length_c [10.0302] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [KCoW2] _chemical_formula_sum '[K2 Co2 W4]' _cell_volume [145.2851] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.5000 0.2677 1 Co Co1 2 0.0000 0.0000 0.5451 1 W W2 2 0.0000 0.0000 0.9527 1 W W3 2 0.0000 0.5000 0.7345 1 ]
OQMD
462924
SrPu2Fe
data_[Sr4Pu8Fe4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pu 1.2800 1.7500 0.9675 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8510] _cell_length_b [6.8510] _cell_length_c [6.8510] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SrPu2Fe] _chemical_formula_sum '[Sr4 Pu8 Fe4]' _cell_volume [321.5650] _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 0.0000 0.0000 0.0000 1 Pu Pu1 8 0.2500 0.2500 0.2500 1 Fe Fe2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004756216
K2NaTl2In
data_[K8Na4Tl8In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [7.0314] _cell_length_b [18.4349] _cell_length_c [6.8153] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [K2NaTl2In] _chemical_formula_sum '[K8 Na4 Tl8 In4]' _cell_volume [883.4171] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.2270 0.1764 0.5000 1 Na Na1 4 0.0000 0.0000 0.2500 1 Tl Tl2 8 0.2154 0.3846 0.5000 1 In In3 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm003681455
Li8Cd5Ga
data_[Li16Cd10Ga2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cd 1.6900 1.5500 1.0900 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [8.0768] _cell_length_b [8.0768] _cell_length_c [8.2939] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [Li8Cd5Ga] _chemical_formula_sum '[Li16 Cd10 Ga2]' _cell_volume [541.0493] _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 8 0.0645 0.3357 0.9229 1 Li Li1 8 0.1012 0.1931 0.2580 1 Cd Cd2 8 0.1123 0.2044 0.5976 1 Cd Cd3 2 0.0000 0.0000 0.0000 1 Ga Ga4 2 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm005921842
SmAl4Ag
data_[Sm4Al16Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Al 1.6100 1.2500 0.6750 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.3106] _cell_length_b [6.9629] _cell_length_c [7.1575] _cell_angle_alpha [90.0000] _cell_angle_beta [111.0921] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [SmAl4Ag] _chemical_formula_sum '[Sm4 Al16 Ag4]' _cell_volume [479.4190] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.1594 0.0000 0.2765 1 Al Al1 8 0.1139 0.3065 0.9398 1 Al Al2 4 0.0000 0.2852 0.5000 1 Al Al3 4 0.1583 0.0000 0.7518 1 Ag Ag4 4 0.1099 0.5000 0.2957 1 ]
QE_TB
JQE-526230
InSiPt
data_[In1Si1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.2325] _cell_length_b [4.2325] _cell_length_c [2.4723] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [InSiPt] _chemical_formula_sum '[In1 Si1 Pt1]' _cell_volume [38.3542] _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 [ In In0 1 0.3333 0.6667 0.5000 1 Si Si1 1 0.6667 0.3333 0.5000 1 Pt Pt2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005776046
CuSiAs2
data_[Cu4Si4As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [13.0201] _cell_length_b [3.6928] _cell_length_c [7.0313] _cell_angle_alpha [90.0000] _cell_angle_beta [97.9703] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [CuSiAs2] _chemical_formula_sum '[Cu4 Si4 As8]' _cell_volume [334.8054] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 2 0.0869 0.5000 0.5243 1 Cu Cu1 2 0.0903 0.0000 0.0167 1 Si Si2 2 0.3346 0.0000 0.7718 1 Cu Cu3 2 0.3462 0.5000 0.2619 1 As As4 2 0.0218 0.5000 0.8267 1 As As5 2 0.0316 0.0000 0.3242 1 As As6 2 0.2747 0.0000 0.0746 1 As As7 2 0.2764 0.5000 0.5653 1 ]
ALEX_PBE
agm001530576
CaAl2PBr
data_[Ca1Al2P1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 P 2.1900 1.0000 0.5500 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.0047] _cell_length_b [6.0047] _cell_length_c [5.2420] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaAl2PBr] _chemical_formula_sum '[Ca1 Al2 P1 Br1]' _cell_volume [189.0066] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.0000 1 Al Al1 2 0.0000 0.5000 0.0000 1 P P2 1 0.0000 0.0000 0.5000 1 Br Br3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005716400
Nb4Ir5Os4
data_[Nb8Ir10Os8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ir 2.2000 1.3500 0.7650 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [10.1434] _cell_length_b [10.1434] _cell_length_c [3.9227] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Nb4Ir5Os4] _chemical_formula_sum '[Nb8 Ir10 Os8]' _cell_volume [403.5995] _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 [ Nb Nb0 8 0.1405 0.2276 0.0000 1 Ir Ir1 8 0.0391 0.8085 0.5000 1 Os Os2 8 0.0744 0.6068 0.0000 1 Ir Ir3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003080869
V3SnH
data_[V6Sn2H2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Sn 1.9600 1.4500 0.8300 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.6777] _cell_length_b [3.2991] _cell_length_c [4.4263] _cell_angle_alpha [90.0000] _cell_angle_beta [116.2889] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [V3SnH] _chemical_formula_sum '[V6 Sn2 H2]' _cell_volume [126.7043] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 2 0.2425 0.5000 0.4569 1 V V1 2 0.2753 0.0000 0.9692 1 V V2 2 0.4980 0.5000 0.2003 1 Sn Sn3 2 0.0079 0.5000 0.7052 1 H H4 2 0.1946 0.0000 0.2708 1 ]
ALEX_PBE
agm004094655
Tl2CrRh
data_[Tl2Cr1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cr 1.6600 1.4000 0.9400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4391] _cell_length_b [4.4391] _cell_length_c [3.9143] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tl2CrRh] _chemical_formula_sum '[Tl2 Cr1 Rh1]' _cell_volume [77.1347] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.5000 0.0000 1 Cr Cr1 1 0.5000 0.5000 0.5000 1 Rh Rh2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005883576
Li12Cd3Ag
data_[Li12Cd3Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1816] _cell_length_b [4.1816] _cell_length_c [16.5176] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Li12Cd3Ag] _chemical_formula_sum '[Li12 Cd3 Ag1]' _cell_volume [288.8258] _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 4 0.0000 0.5000 0.1185 1 Li Li1 4 0.0000 0.5000 0.3734 1 Li Li2 2 0.5000 0.5000 0.2457 1 Li Li3 1 0.5000 0.5000 0.0000 1 Li Li4 1 0.5000 0.5000 0.5000 1 Cd Cd5 2 0.0000 0.0000 0.2462 1 Cd Cd6 1 0.0000 0.0000 0.5000 1 Ag Ag7 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002670085
MgZnF2
data_[Mg4Zn4F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0257] _cell_length_b [6.0257] _cell_length_c [6.0257] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [MgZnF2] _chemical_formula_sum '[Mg4 Zn4 F8]' _cell_volume [218.7897] _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 0.0000 1 Zn Zn1 4 0.0000 0.0000 0.5000 1 F F2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003868146
BaSr2Tl
data_[Ba2Sr4Tl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.7932] _cell_length_b [13.1741] _cell_length_c [4.0787] _cell_angle_alpha [90.0000] _cell_angle_beta [118.5414] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [BaSr2Tl] _chemical_formula_sum '[Ba2 Sr4 Tl2]' _cell_volume [367.8595] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.5000 1 Sr Sr1 4 0.2500 0.2500 0.0000 1 Tl Tl2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003298428
SmPt4
data_[Sm8Pt32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [9.2129] _cell_length_b [9.2129] _cell_length_c [9.2129] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [SmPt4] _chemical_formula_sum '[Sm8 Pt32]' _cell_volume [781.9781] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 8 0.2220 0.2220 0.2220 1 Pt Pt1 12 0.0000 0.0000 0.3478 1 Pt Pt2 12 0.0000 0.2500 0.5000 1 Pt Pt3 8 0.1062 0.1062 0.8938 1 ]
ALEX_PBE
agm002693407
LiCr2C
data_[Li4Cr8C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.2169] _cell_length_b [5.2169] _cell_length_c [5.2169] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LiCr2C] _chemical_formula_sum '[Li4 Cr8 C4]' _cell_volume [141.9828] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 Cr Cr1 8 0.2500 0.2500 0.2500 1 C C2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005510225
Li2Os
data_[Li8Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [5.9991] _cell_length_b [5.9991] _cell_length_c [5.9991] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [205] _chemical_formula_structural [Li2Os] _chemical_formula_sum '[Li8 Os4]' _cell_volume [215.9052] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.1241 0.6241 0.8759 1 Os Os1 4 0.0000 0.0000 0.0000 1 ]
OQMD
497126
YbAlPb2
data_[Yb4Al4Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Al 1.6100 1.2500 0.6750 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4546] _cell_length_b [7.4546] _cell_length_c [7.4546] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [YbAlPb2] _chemical_formula_sum '[Yb4 Al4 Pb8]' _cell_volume [414.2577] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 4 0.0000 0.0000 0.0000 1 Al Al1 4 0.0000 0.0000 0.5000 1 Pb Pb2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003346510
Pa2Ga3Fe5
data_[Pa8Ga12Fe20] 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 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [9.8735] _cell_length_b [10.9924] _cell_length_c [5.8361] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [Pa2Ga3Fe5] _chemical_formula_sum '[Pa8 Ga12 Fe20]' _cell_volume [633.4077] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 8 0.2262 0.3751 0.0000 1 Ga Ga1 8 0.1171 0.3655 0.5000 1 Ga Ga2 4 0.0000 0.0000 0.2500 1 Fe Fe3 8 0.0000 0.2271 0.2500 1 Fe Fe4 8 0.1424 0.1327 0.0000 1 Fe Fe5 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm001786540
InBAsSe2
data_[In1B1As1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 B 2.0400 0.8500 0.4100 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6885] _cell_length_b [4.6885] _cell_length_c [4.4225] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [InBAsSe2] _chemical_formula_sum '[In1 B1 As1 Se2]' _cell_volume [97.2135] _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 [ In In0 1 0.5000 0.5000 0.5000 1 B B1 1 0.0000 0.0000 0.0000 1 As As2 1 0.0000 0.0000 0.5000 1 Se Se3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002421861
ZrBe3C
data_[Zr1Be3C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Be 1.5700 1.0500 0.5900 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.7549] _cell_length_b [3.7549] _cell_length_c [3.7549] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ZrBe3C] _chemical_formula_sum '[Zr1 Be3 C1]' _cell_volume [52.9416] _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 0.5000 0.5000 0.5000 1 Be Be1 3 0.0000 0.0000 0.5000 1 C C2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002915392
Ca(HgPt)2
data_[Ca2Hg4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Hg 2.0000 1.5000 1.2450 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1418] _cell_length_b [4.1418] _cell_length_c [12.7916] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ca(HgPt)2] _chemical_formula_sum '[Ca2 Hg4 Pt4]' _cell_volume [219.4347] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0000 1 Hg Hg1 4 0.0000 0.0000 0.3923 1 Pt Pt2 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm001315158
HoTmFeRu
data_[Ho4Tm4Fe4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 Fe 1.8300 1.4000 0.8525 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7246] _cell_length_b [6.7246] _cell_length_c [6.7246] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HoTmFeRu] _chemical_formula_sum '[Ho4 Tm4 Fe4 Ru4]' _cell_volume [304.0868] _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 0.2500 0.2500 0.2500 1 Tm Tm1 4 0.2500 0.2500 0.7500 1 Fe Fe2 4 0.0000 0.0000 0.5000 1 Ru Ru3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004058791
Ca2BeTc
data_[Ca2Be1Tc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Be 1.5700 1.0500 0.5900 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2900] _cell_length_b [5.2900] _cell_length_c [3.0318] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ca2BeTc] _chemical_formula_sum '[Ca2 Be1 Tc1]' _cell_volume [84.8412] _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 Be Be1 1 0.0000 0.0000 0.5000 1 Tc Tc2 1 0.5000 0.5000 0.5000 1 ]
OQMD
479767
GdTh2Ni
data_[Gd4Th8Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Th 1.3000 1.8000 1.0800 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4179] _cell_length_b [7.4179] _cell_length_c [7.4179] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [GdTh2Ni] _chemical_formula_sum '[Gd4 Th8 Ni4]' _cell_volume [408.1668] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 4 0.0000 0.0000 0.5000 1 Th Th1 8 0.2500 0.2500 0.2500 1 Ni Ni2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005795616
Ba2Hg12Bi
data_[Ba4Hg24Bi2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Hg 2.0000 1.5000 1.2450 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P4/nbm] _cell_length_a [7.3065] _cell_length_b [7.3065] _cell_length_c [17.6068] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [125] _chemical_formula_structural [Ba2Hg12Bi] _chemical_formula_sum '[Ba4 Hg24 Bi2]' _cell_volume [939.9428] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.5000 0.2463 1 Hg Hg1 8 0.1555 0.3445 0.5669 1 Hg Hg2 8 0.2499 0.2501 0.1040 1 Hg Hg3 4 0.0000 0.0000 0.1956 1 Hg Hg4 4 0.0000 0.0000 0.3630 1 Bi Bi5 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002793046
TaB2W
data_[Ta4B8W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 B 2.0400 0.8500 0.4100 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.9272] _cell_length_b [4.9272] _cell_length_c [9.8595] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [TaB2W] _chemical_formula_sum '[Ta4 B8 W4]' _cell_volume [239.3584] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.0000 0.0000 0.5000 1 B B1 8 0.2342 0.2500 0.1250 1 W W2 4 0.0000 0.0000 0.0000 1 ]
JARVIS-DFT
JVASP-123464
U3B
data_[U3B1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.9671] _cell_length_b [4.6825] _cell_length_c [5.1396] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [U3B] _chemical_formula_sum '[U3 B1]' _cell_volume [71.4050] _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 [ U U0 1 0.0000 0.5000 0.1565 1 U U1 1 0.5000 0.0000 0.3073 1 U U2 1 0.5000 0.5000 0.7002 1 B B3 1 0.0000 0.0000 0.8360 1 ]
ALEX_PBE
agm003630093
Y2BiPb
data_[Y6Bi3Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.3184] _cell_length_b [4.3184] _cell_length_c [23.4077] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Y2BiPb] _chemical_formula_sum '[Y6 Bi3 Pb3]' _cell_volume [378.0426] _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 [ Y Y0 6 0.0000 0.0000 0.2519 1 Bi Bi1 3 0.0000 0.0000 0.0000 1 Pb Pb2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm001259056
UGeOs
data_[U1Ge1Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Ge 2.0100 1.2500 0.7700 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.4240] _cell_length_b [4.4240] _cell_length_c [3.2279] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [UGeOs] _chemical_formula_sum '[U1 Ge1 Os1]' _cell_volume [54.7134] _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 [ U U0 1 0.3333 0.6667 0.0000 1 Ge Ge1 1 0.0000 0.0000 0.5000 1 Os Os2 1 0.6667 0.3333 0.5000 1 ]
ALEX_PBE
agm001730917
TaMnSN2
data_[Ta1Mn1S1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Mn 1.5500 1.4000 0.6483 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6640] _cell_length_b [3.6640] _cell_length_c [4.4985] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TaMnSN2] _chemical_formula_sum '[Ta1 Mn1 S1 N2]' _cell_volume [60.3927] _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 Mn Mn1 1 0.0000 0.0000 0.0000 1 S S2 1 0.0000 0.0000 0.5000 1 N N3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001523371
LiLaYCu2
data_[Li1La1Y1Cu2] 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 Y 1.2200 1.8000 1.0400 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0559] _cell_length_b [5.0559] _cell_length_c [5.1540] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiLaYCu2] _chemical_formula_sum '[Li1 La1 Y1 Cu2]' _cell_volume [131.7484] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.5000 1 La La1 1 0.5000 0.5000 0.5000 1 Y Y2 1 0.0000 0.0000 0.0000 1 Cu Cu3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004894799
PmTm(H4Ir)2
data_[Pm3Tm3H24Ir6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Tm 1.2500 1.7500 1.0950 H 2.2000 0.2500 0.0000 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [4.8393] _cell_length_b [4.8393] _cell_length_c [18.1927] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [PmTm(H4Ir)2] _chemical_formula_sum '[Pm3 Tm3 H24 Ir6]' _cell_volume [368.9656] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 3 -0.0000 0.0000 0.5000 1 Tm Tm1 3 0.0000 0.0000 0.0000 1 H H2 18 0.0411 0.7551 0.3950 1 H H3 6 0.0000 0.0000 0.1758 1 Ir Ir4 6 0.0000 0.0000 0.2643 1 ]
ALEX_PBE
agm001949949
NaTbAg2
data_[Na3Tb3Ag6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tb 1.1000 1.7500 0.9815 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7003] _cell_length_b [3.7003] _cell_length_c [26.6382] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NaTbAg2] _chemical_formula_sum '[Na3 Tb3 Ag6]' _cell_volume [315.8775] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 3 -0.0000 -0.0000 0.5000 1 Tb Tb1 3 0.0000 0.0000 0.0000 1 Ag Ag2 6 0.0000 0.0000 0.2527 1 ]
OQMD
398197
PrCoTe2
data_[Pr4Co4Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Co 1.8800 1.3500 0.7683 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.3977] _cell_length_b [7.3977] _cell_length_c [7.3977] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PrCoTe2] _chemical_formula_sum '[Pr4 Co4 Te8]' _cell_volume [404.8397] _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 Co Co1 4 0.0000 0.0000 0.5000 1 Te Te2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005690439
Tb4(DyTm)3
data_[Tb8Dy6Tm6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.7052] _cell_length_b [13.0291] _cell_length_c [13.0177] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Tb4(DyTm)3] _chemical_formula_sum '[Tb8 Dy6 Tm6]' _cell_volume [628.4403] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.1284 0.9994 1 Tb Tb1 2 0.0000 0.0000 0.3723 1 Tb Tb2 2 0.0000 0.0000 0.6280 1 Dy Dy3 4 0.0000 0.2487 0.7503 1 Dy Dy4 2 0.5000 0.0000 0.1702 1 Tm Tm5 4 0.5000 0.1701 0.5002 1 Tm Tm6 2 0.5000 0.0000 0.8297 1 ]
ALEX_PBE
agm006072829
HoBi4S7
data_[Ho2Bi8S14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [13.6527] _cell_length_b [4.0166] _cell_length_c [12.2034] _cell_angle_alpha [90.0000] _cell_angle_beta [107.6085] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [HoBi4S7] _chemical_formula_sum '[Ho2 Bi8 S14]' _cell_volume [637.8501] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.3899 0.5000 0.5648 1 Bi Bi1 2 0.1332 0.0000 0.4402 1 Bi Bi2 2 0.1751 0.5000 0.8235 1 Bi Bi3 2 0.3086 0.0000 0.1646 1 Bi Bi4 2 0.4930 0.5000 0.0014 1 S S5 2 0.0088 0.5000 0.5181 1 S S6 2 0.0320 0.0000 0.7859 1 S S7 2 0.1534 0.5000 0.0380 1 S S8 2 0.2355 0.5000 0.3624 1 S S9 2 0.2860 0.0000 0.6374 1 S S10 2 0.3323 0.0000 0.9507 1 S S11 2 0.4522 0.5000 0.2131 1 ]
ALEX_PBE
agm004792980
YMg(ScHg2)2
data_[Y3Mg3Sc6Hg12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 Sc 1.3600 1.6000 0.8850 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.0064] _cell_length_b [5.0064] _cell_length_c [25.0513] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [YMg(ScHg2)2] _chemical_formula_sum '[Y3 Mg3 Sc6 Hg12]' _cell_volume [543.7706] _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 [ Y Y0 3 0.0000 0.0000 0.0000 1 Mg Mg1 3 -0.0000 -0.0000 0.5000 1 Sc Sc2 6 0.0000 0.0000 0.2457 1 Hg Hg3 6 0.0000 0.0000 0.1258 1 Hg Hg4 6 0.0000 0.0000 0.3785 1 ]
OQMD
1018460
NaTl2Cd
data_[Na1Tl2Cd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9851] _cell_length_b [4.9851] _cell_length_c [4.3259] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaTl2Cd] _chemical_formula_sum '[Na1 Tl2 Cd1]' _cell_volume [107.5046] _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 [ Na Na0 1 0.5000 0.5000 0.0000 1 Tl Tl1 2 0.0000 0.5000 0.5000 1 Cd Cd2 1 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002189057
Er3Sn
data_[Er3Sn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6790] _cell_length_b [4.6790] _cell_length_c [4.6790] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Er3Sn] _chemical_formula_sum '[Er3 Sn1]' _cell_volume [102.4371] _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 [ Er Er0 3 0.0000 0.5000 0.5000 1 Sn Sn1 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006135048
Ag6SeCl5
data_[Ag12Se2Cl10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Se 2.5500 1.1500 1.0133 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.2162] _cell_length_b [11.6196] _cell_length_c [7.1797] _cell_angle_alpha [90.0000] _cell_angle_beta [116.1730] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ag6SeCl5] _chemical_formula_sum '[Ag12 Se2 Cl10]' _cell_volume [540.2909] _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 [ Ag Ag0 8 0.2492 0.1631 0.2446 1 Ag Ag1 4 0.2173 0.0000 0.7742 1 Se Se2 2 0.0000 0.0000 0.0000 1 Cl Cl3 4 0.0000 0.1776 0.5000 1 Cl Cl4 4 0.0000 0.3330 0.0000 1 Cl Cl5 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004005011
YTlCr
data_[Y2Tl2Cr2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tl 1.6200 1.9000 1.3325 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.5201] _cell_length_b [3.5201] _cell_length_c [11.3882] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [YTlCr] _chemical_formula_sum '[Y2 Tl2 Cr2]' _cell_volume [141.1125] _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 0.3430 1 Tl Tl1 2 0.0000 0.0000 0.6475 1 Cr Cr2 2 0.0000 0.0000 0.0096 1 ]
ALEX_PBE
agm005407889
La3Au2
data_[La9Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.1756] _cell_length_b [5.1756] _cell_length_c [18.4662] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La3Au2] _chemical_formula_sum '[La9 Au6]' _cell_volume [428.3722] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 6 0.0000 0.0000 0.2852 1 La La1 3 -0.0000 -0.0000 0.5000 1 Au Au2 6 0.0000 0.0000 0.0858 1 ]
ALEX_PBE
agm002358935
V3CuPd2
data_[V3Cu1Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.6619] _cell_length_b [2.6619] _cell_length_c [11.6474] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [V3CuPd2] _chemical_formula_sum '[V3 Cu1 Pd2]' _cell_volume [82.5298] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 2 0.0000 0.0000 0.3409 1 V V1 1 0.0000 0.0000 0.0000 1 Cu Cu2 1 0.5000 0.5000 0.5000 1 Pd Pd3 2 0.5000 0.5000 0.1694 1 ]
ALEX_PBE
agm005911868
Pm12NdTl3
data_[Pm12Nd1Tl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9753] _cell_length_b [4.9753] _cell_length_c [20.4164] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pm12NdTl3] _chemical_formula_sum '[Pm12 Nd1 Tl3]' _cell_volume [505.3694] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.5000 0.1323 1 Pm Pm1 4 0.0000 0.5000 0.3777 1 Pm Pm2 2 0.5000 0.5000 0.2562 1 Pm Pm3 1 0.5000 0.5000 0.0000 1 Pm Pm4 1 0.5000 0.5000 0.5000 1 Nd Nd5 1 0.0000 0.0000 0.0000 1 Tl Tl6 2 0.0000 0.0000 0.2571 1 Tl Tl7 1 0.0000 0.0000 0.5000 1 ]
OQMD
1614835
CeDy(CuAs2)2
data_[Ce1Dy1Cu2As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Dy 1.2200 1.7500 1.1310 Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9697] _cell_length_b [3.9697] _cell_length_c [10.0820] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CeDy(CuAs2)2] _chemical_formula_sum '[Ce1 Dy1 Cu2 As4]' _cell_volume [158.8802] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.5000 0.5000 0.7654 1 Dy Dy1 1 0.0000 0.0000 0.2410 1 Cu Cu2 2 0.0000 0.5000 0.4934 1 As As3 2 0.0000 0.5000 0.0111 1 As As4 1 0.0000 0.0000 0.6457 1 As As5 1 0.5000 0.5000 0.3390 1 ]
ALEX_PBE
agm001061430
HoMnN
data_[Ho16Mn16N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Mn 1.5500 1.4000 0.6483 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [7.9788] _cell_length_b [8.4223] _cell_length_c [10.6438] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [HoMnN] _chemical_formula_sum '[Ho16 Mn16 N16]' _cell_volume [715.2685] _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 [ Ho Ho0 16 0.0000 0.0000 0.3502 1 Mn Mn1 16 0.1250 0.1250 0.1250 1 N N2 16 0.0216 0.2500 0.7500 1 ]
ALEX_SCAN
agm002152039
Ba(InGe)2
data_[Ba2In4Ge4] 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 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.5429] _cell_length_b [6.5902] _cell_length_c [6.8452] _cell_angle_alpha [90.0000] _cell_angle_beta [117.5160] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ba(InGe)2] _chemical_formula_sum '[Ba2 In4 Ge4]' _cell_volume [261.7721] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.0000 1 In In1 4 0.0000 0.2500 0.5000 1 Ge Ge2 4 0.1140 0.5000 0.2213 1 ]
ALEX_PBE
agm004616863
Sm2Ho(ErTe2)3
data_[Sm4Ho2Er6Te12] 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 Er 1.2400 1.7500 1.0300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.0996] _cell_length_b [4.3297] _cell_length_c [8.7950] _cell_angle_alpha [90.0000] _cell_angle_beta [104.1185] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm2Ho(ErTe2)3] _chemical_formula_sum '[Sm4 Ho2 Er6 Te12]' _cell_volume [705.3345] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.1696 0.0000 0.3380 1 Ho Ho1 2 0.0000 0.5000 0.0000 1 Er Er2 4 0.1709 0.0000 0.8353 1 Er Er3 2 0.0000 0.5000 0.5000 1 Te Te4 4 0.0030 0.0000 0.7507 1 Te Te5 4 0.1627 0.5000 0.5901 1 Te Te6 4 0.1649 0.5000 0.0763 1 ]
OQMD
1034285
NaHfGaNi
data_[Na4Hf4Ga4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Hf 1.3000 1.5500 0.8500 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3420] _cell_length_b [6.3420] _cell_length_c [6.3420] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaHfGaNi] _chemical_formula_sum '[Na4 Hf4 Ga4 Ni4]' _cell_volume [255.0777] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.5000 1 Hf Hf1 4 0.2500 0.2500 0.2500 1 Ga Ga2 4 0.2500 0.2500 0.7500 1 Ni Ni3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005983547
Mn2AlBr8
data_[Mn4Al2Br16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.0172] _cell_length_b [7.5140] _cell_length_c [9.1157] _cell_angle_alpha [90.0000] _cell_angle_beta [109.0306] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Mn2AlBr8] _chemical_formula_sum '[Mn4 Al2 Br16]' _cell_volume [907.6414] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.2342 0.0000 0.3279 1 Al Al1 2 0.0000 0.0000 0.0000 1 Br Br2 8 0.1120 0.2278 0.1417 1 Br Br3 4 0.1150 0.5000 0.7289 1 Br Br4 4 0.1859 0.0000 0.5524 1 ]
QE_TB
JQE-816880
TlH
data_[Tl1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.0672] _cell_length_b [3.0672] _cell_length_c [8.4668] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TlH] _chemical_formula_sum '[Tl1 H1]' _cell_volume [79.6561] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.0000 0.0000 0.0000 1 H H1 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm005539012
PmHo
data_[Pm2Ho2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [3.5870] _cell_length_b [5.0655] _cell_length_c [7.1774] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [PmHo] _chemical_formula_sum '[Pm2 Ho2]' _cell_volume [130.4129] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.0000 0.1273 1 Ho Ho1 2 0.0000 0.0000 0.6219 1 ]
OQMD
909894
FeBMo
data_[Fe4B4Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 B 2.0400 0.8500 0.4100 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.2284] _cell_length_b [5.2284] _cell_length_c [5.2284] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [FeBMo] _chemical_formula_sum '[Fe4 B4 Mo4]' _cell_volume [142.9269] _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 [ Fe Fe0 4 0.2500 0.2500 0.7500 1 B B1 4 0.0000 0.0000 0.0000 1 Mo Mo2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001679263
ZnBiAs2Se
data_[Zn1Bi1As2Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Bi 2.0200 1.6000 1.0350 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8579] _cell_length_b [4.8579] _cell_length_c [5.0375] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZnBiAs2Se] _chemical_formula_sum '[Zn1 Bi1 As2 Se1]' _cell_volume [118.8805] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.0000 0.0000 0.0000 1 Bi Bi1 1 0.5000 0.5000 0.5000 1 As As2 2 0.0000 0.5000 0.0000 1 Se Se3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001978072
Dy2HoTm
data_[Dy6Ho3Tm3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5177] _cell_length_b [3.5177] _cell_length_c [34.3627] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Dy2HoTm] _chemical_formula_sum '[Dy6 Ho3 Tm3]' _cell_volume [368.2470] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 6 0.0000 0.0000 0.2504 1 Ho Ho1 3 -0.0000 -0.0000 0.5000 1 Tm Tm2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003482594
Nd2Dy6Er
data_[Nd8Dy24Er4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.6023] _cell_length_b [17.7338] _cell_length_c [6.1808] _cell_angle_alpha [90.0000] _cell_angle_beta [93.7514] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Nd2Dy6Er] _chemical_formula_sum '[Nd8 Dy24 Er4]' _cell_volume [1159.6274] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 8 0.2477 0.4103 0.0147 1 Dy Dy1 8 0.0846 0.4104 0.5062 1 Dy Dy2 8 0.0854 0.0768 0.4920 1 Dy Dy3 8 0.1650 0.2423 0.2589 1 Er Er4 4 0.0000 0.2397 0.7500 1 ]
MP
mp-26740
LiCr2(PO4)3
data_[Li8Cr16P24O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/acd] _cell_length_a [11.5997] _cell_length_b [11.5997] _cell_length_c [11.5725] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [142] _chemical_formula_structural [LiCr2(PO4)3] _chemical_formula_sum '[Li8 Cr16 P24 O96]' _cell_volume [1557.1124] _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 [ Li Li0 8 0.0000 0.0000 0.2500 1 Cr Cr1 16 0.0000 0.2500 0.1250 1 P P2 16 0.1260 0.2500 0.3750 1 P P3 8 0.0000 0.0000 0.0000 1 O O4 32 0.0436 0.0941 0.5851 1 O O5 32 0.0438 0.2963 0.4712 1 O O6 32 0.1529 0.2058 0.0800 1 ]
MP
mp-1296
ErB6
data_[Er1B6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0865] _cell_length_b [4.0865] _cell_length_c [4.0865] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ErB6] _chemical_formula_sum '[Er1 B6]' _cell_volume [68.2419] _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 [ Er Er0 1 0.0000 0.0000 0.0000 1 B B1 6 0.1987 0.5000 0.5000 1 ]
ALEX_PBE
agm002163523
GdWN3
data_[Gd4W4N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.6101] _cell_length_b [8.0083] _cell_length_c [10.1032] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [GdWN3] _chemical_formula_sum '[Gd4 W4 N12]' _cell_volume [292.0883] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 2 0.0000 0.0000 0.1234 1 Gd Gd1 2 0.0000 0.0000 0.4679 1 W W2 4 0.5000 0.1709 0.7110 1 N N3 4 0.0000 0.1945 0.6367 1 N N4 4 0.5000 0.0880 0.2969 1 N N5 2 0.5000 0.0000 0.8529 1 N N6 2 0.5000 0.0000 0.9832 1 ]
ALEX_SCAN
agm004014737
ZnSiSb
data_[Zn4Si4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3957] _cell_length_b [6.3957] _cell_length_c [6.3957] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZnSiSb] _chemical_formula_sum '[Zn4 Si4 Sb4]' _cell_volume [261.6124] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.2500 0.2500 0.2500 1 Si Si1 4 0.0000 0.0000 0.0000 1 Sb Sb2 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm001947757
Lu2PbS
data_[Lu6Pb3S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7716] _cell_length_b [3.7716] _cell_length_c [23.1345] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Lu2PbS] _chemical_formula_sum '[Lu6 Pb3 S3]' _cell_volume [284.9986] _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 [ Lu Lu0 6 0.0000 0.0000 0.2675 1 Pb Pb1 3 -0.0000 -0.0000 0.5000 1 S S2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003761848
ZnSnAu5
data_[Zn1Sn1Au5] 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 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3885] _cell_length_b [4.3885] _cell_length_c [7.0598] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZnSnAu5] _chemical_formula_sum '[Zn1 Sn1 Au5]' _cell_volume [135.9657] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.0000 0.0000 0.5000 1 Sn Sn1 1 0.0000 0.0000 0.0000 1 Au Au2 4 0.0000 0.5000 0.2893 1 Au Au3 1 0.5000 0.5000 0.0000 1 ]
MP
mp-1225102
FeMo2H7O11
data_[Fe1Mo2H7O11] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Mo 2.1600 1.4500 0.7750 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.8480] _cell_length_b [6.3815] _cell_length_c [7.9185] _cell_angle_alpha [97.2452] _cell_angle_beta [107.4025] _cell_angle_gamma [110.6189] _symmetry_Int_Tables_number [1] _chemical_formula_structural [FeMo2H7O11] _chemical_formula_sum '[Fe1 Mo2 H7 O11]' _cell_volume [254.9074] _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 [ Fe Fe0 1 0.9798 0.4742 0.4846 1 Mo Mo1 1 0.3333 0.4226 0.2055 1 Mo Mo2 1 0.6510 0.5640 0.7817 1 H H3 1 0.0345 0.2196 0.7185 1 H H4 1 0.2343 0.7941 0.3475 1 H H5 1 0.5587 0.1237 0.9166 1 H H6 1 0.5852 0.1323 0.1340 1 H H7 1 0.6459 0.9284 0.0207 1 H H8 1 0.7420 0.1763 0.6407 1 H H9 1 0.9637 0.8173 0.3149 1 O O10 1 0.0761 0.3145 0.2981 1 O O11 1 0.0978 0.7845 0.4015 1 O O12 1 0.2019 0.3155 0.9658 1 O O13 1 0.3516 0.5869 0.6541 1 O O14 1 0.4473 0.7261 0.2626 1 O O15 1 0.5366 0.0243 0.0110 1 O O16 1 0.5892 0.2700 0.7892 1 O O17 1 0.6110 0.3357 0.2987 1 O O18 1 0.7861 0.7574 0.0036 1 O O19 1 0.8758 0.6384 0.6622 1 O O20 1 0.8909 0.1901 0.6004 1 ]
ALEX_PBE
agm005759051
Ti5SnMo
data_[Ti5Sn1Mo1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Sn 1.9600 1.4500 0.8300 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5446] _cell_length_b [4.5446] _cell_length_c [6.4743] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ti5SnMo] _chemical_formula_sum '[Ti5 Sn1 Mo1]' _cell_volume [133.7171] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.5000 0.2667 1 Ti Ti1 1 0.0000 0.0000 0.5000 1 Sn Sn2 1 0.0000 0.0000 0.0000 1 Mo Mo3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm002904635
Ba2ZnBi
data_[Ba8Zn4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zn 1.6500 1.3500 0.8800 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [9.1882] _cell_length_b [9.1882] _cell_length_c [8.3297] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Ba2ZnBi] _chemical_formula_sum '[Ba8 Zn4 Bi4]' _cell_volume [703.2296] _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 0.2437 0.2500 0.1250 1 Zn Zn1 4 0.0000 0.0000 0.0000 1 Bi Bi2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005257926
Ru2Au2N10Cl12O
data_[Ru4Au4N20Cl24O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ru 2.2000 1.3000 0.6610 Au 2.5400 1.3500 1.0700 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [11.7787] _cell_length_b [9.5136] _cell_length_c [13.3782] _cell_angle_alpha [90.0000] _cell_angle_beta [98.2372] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [Ru2Au2N10Cl12O] _chemical_formula_sum '[Ru4 Au4 N20 Cl24 O2]' _cell_volume [1483.6673] _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 [ Ru Ru0 4 0.1733 0.4088 0.7018 1 Au Au1 2 0.0000 0.5952 0.0000 1 Au Au2 2 0.0000 0.9377 0.5000 1 N N3 4 0.1226 0.3937 0.5736 1 N N4 4 0.1263 0.5784 0.7522 1 N N5 4 0.1365 0.2601 0.7594 1 N N6 4 0.1586 0.2071 0.2099 1 N N7 4 0.1588 0.9309 0.2797 1 Cl Cl8 4 0.0331 0.6457 0.8125 1 Cl Cl9 4 0.1022 0.0782 0.2396 1 Cl Cl10 4 0.1229 0.9882 0.9825 1 Cl Cl11 4 0.1371 0.9448 0.6426 1 Cl Cl12 4 0.1892 0.6013 0.0757 1 Cl Cl13 2 0.0000 0.1840 0.5000 1 Cl Cl14 2 0.0000 0.6951 0.5000 1 O O15 2 0.0000 0.8923 0.0000 1 ]
ALEX_SCAN
agm002205951
U2CoAs
data_[U4Co2As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Co 1.8800 1.3500 0.7683 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.7929] _cell_length_b [3.7044] _cell_length_c [6.8215] _cell_angle_alpha [90.0000] _cell_angle_beta [107.4580] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [U2CoAs] _chemical_formula_sum '[U4 Co2 As2]' _cell_volume [139.6397] _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 [ U U0 2 0.2099 0.2500 0.8556 1 U U1 2 0.2811 0.7500 0.6119 1 Co Co2 2 0.1564 0.2500 0.3241 1 As As3 2 0.3201 0.7500 0.1920 1 ]
ALEX_PBE
agm004197367
Be2TlTe
data_[Be4Tl2Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Tl 1.6200 1.9000 1.3325 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [3.8755] _cell_length_b [5.9913] _cell_length_c [8.0955] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [Be2TlTe] _chemical_formula_sum '[Be4 Tl2 Te2]' _cell_volume [187.9717] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.0000 0.0000 0.2022 1 Be Be1 2 0.0000 0.5000 0.0810 1 Tl Tl2 2 0.0000 0.0000 0.8351 1 Te Te3 2 0.0000 0.5000 0.3817 1 ]
ALEX_PBE
agm003848607
AlSb2Te
data_[Al3Sb6Te3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.1231] _cell_length_b [4.1231] _cell_length_c [24.2537] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [AlSb2Te] _chemical_formula_sum '[Al3 Sb6 Te3]' _cell_volume [357.0650] _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 [ Al Al0 3 0.0000 0.0000 0.7539 1 Sb Sb1 3 0.0000 0.0000 0.0033 1 Sb Sb2 3 0.0000 0.0000 0.2663 1 Te Te3 3 0.0000 0.0000 0.4766 1 ]
OQMD
1415459
Gd2Be
data_[Gd8Be4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8070] _cell_length_b [6.8070] _cell_length_c [6.8070] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Gd2Be] _chemical_formula_sum '[Gd8 Be4]' _cell_volume [315.3984] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 8 0.2500 0.2500 0.2500 1 Be Be1 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004983616
AcTb(Pm3Er)2
data_[Ac4Tb4Pm24Er8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tb 1.1000 1.7500 0.9815 Pm 1.1300 1.8500 1.1100 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.3976] _cell_length_b [15.3594] _cell_length_c [9.7031] _cell_angle_alpha [90.0000] _cell_angle_beta [95.6397] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [AcTb(Pm3Er)2] _chemical_formula_sum '[Ac4 Tb4 Pm24 Er8]' _cell_volume [1393.7820] _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 0.0308 0.2500 1 Tb Tb1 4 0.0000 0.4117 0.7500 1 Pm Pm2 8 0.0630 0.1828 0.9452 1 Pm Pm3 8 0.0976 0.3890 0.1179 1 Pm Pm4 8 0.2198 0.2280 0.3186 1 Er Er5 8 0.2414 0.4465 0.4513 1 ]
ALEX_SCAN
agm005428786
SbMo5
data_[Sb1Mo5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [4.8536] _cell_length_b [4.8536] _cell_length_c [4.7124] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [SbMo5] _chemical_formula_sum '[Sb1 Mo5]' _cell_volume [96.1407] _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 [ Sb Sb0 1 0.0000 0.0000 0.0000 1 Mo Mo1 3 0.0000 0.3386 0.5000 1 Mo Mo2 2 0.3333 0.6667 0.0000 1 ]
QE_TB
JQE-701113
GePd2
data_[Ge3Pd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.7977] _cell_length_b [2.7977] _cell_length_c [17.1585] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [GePd2] _chemical_formula_sum '[Ge3 Pd6]' _cell_volume [116.3106] _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 [ Ge Ge0 3 0.0000 0.0000 0.0000 1 Pd Pd1 6 0.0000 0.0000 0.2295 1 ]
ALEX_PBE
agm003507550
KH7Pt2
data_[K2H14Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 H 2.2000 0.2500 0.0000 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.3108] _cell_length_b [9.8948] _cell_length_c [3.6476] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [KH7Pt2] _chemical_formula_sum '[K2 H14 Pt4]' _cell_volume [191.6788] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.0000 1 H H1 8 0.1822 0.1571 0.5000 1 H H2 4 0.0000 0.3239 0.0000 1 H H3 2 0.0000 0.5000 0.5000 1 Pt Pt4 4 0.0000 0.3167 0.5000 1 ]
OQMD
1229244
RbDy
data_[Rb1Dy1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.7173] _cell_length_b [3.7173] _cell_length_c [7.3515] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [RbDy] _chemical_formula_sum '[Rb1 Dy1]' _cell_volume [87.9776] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.0000 1 Dy Dy1 1 0.3333 0.6667 0.5000 1 ]
ALEX_PBE
agm001939258
Ac2ThCd
data_[Ac6Th3Cd3] 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 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6677] _cell_length_b [3.6677] _cell_length_c [38.2028] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ac2ThCd] _chemical_formula_sum '[Ac6 Th3 Cd3]' _cell_volume [445.0541] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 6 0.0000 0.0000 0.0937 1 Th Th1 3 0.0000 0.0000 0.0000 1 Cd Cd2 3 -0.0000 -0.0000 0.5000 1 ]